Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/84919/Gau-27849.inp" -scrdir="/home/scan-user-1/run/84919/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27850. 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 3-Dec-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5924907.cx1b/rwf -------------------------------------------------------------- # irc=(maxpoints=100,calcall) b3lyp/6-31g(d) geom=connectivity -------------------------------------------------------------- 1/10=4,14=-1,18=10,26=3,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=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=100,44=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=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; -------------- KK_exo_DFT_IRC -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.33313 0.70167 -0.70097 C 1.41041 1.36726 0.10004 C 1.03424 0.77921 1.4441 C 1.0342 -0.77916 1.44413 C 1.41033 -1.36729 0.10009 C 2.33309 -0.70178 -0.70094 H 2.87067 1.2397 -1.47859 H 1.28447 2.44238 -0.00412 H 1.78239 1.14063 2.16181 H 1.78233 -1.1406 2.16185 H 1.28435 -2.44241 -0.00402 H 2.87061 -1.23986 -1.47854 H 0.07923 -1.18315 1.79148 H 0.07929 1.18326 1.79144 C -1.48616 -1.13857 -0.194 C -0.4138 -0.69897 -1.11349 C -0.41379 0.69896 -1.11351 C -1.48613 1.1386 -0.19401 H -0.12685 -1.33972 -1.93434 H -0.12681 1.33969 -1.93437 O -1.87671 -2.24266 0.07733 O -1.87664 2.24271 0.07732 O -2.03574 0.00003 0.4077 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333127 0.701669 -0.700970 2 6 0 1.410408 1.367261 0.100039 3 6 0 1.034238 0.779211 1.444098 4 6 0 1.034196 -0.779164 1.444127 5 6 0 1.410334 -1.367289 0.100091 6 6 0 2.333092 -0.701777 -0.700942 7 1 0 2.870668 1.239696 -1.478589 8 1 0 1.284470 2.442382 -0.004116 9 1 0 1.782394 1.140629 2.161812 10 1 0 1.782333 -1.140597 2.161853 11 1 0 1.284346 -2.442409 -0.004018 12 1 0 2.870606 -1.239863 -1.478538 13 1 0 0.079225 -1.183148 1.791483 14 1 0 0.079290 1.183262 1.791436 15 6 0 -1.486163 -1.138573 -0.193997 16 6 0 -0.413799 -0.698971 -1.113493 17 6 0 -0.413785 0.698956 -1.113509 18 6 0 -1.486128 1.138601 -0.194010 19 1 0 -0.126846 -1.339723 -1.934340 20 1 0 -0.126814 1.339686 -1.934366 21 8 0 -1.876714 -2.242663 0.077334 22 8 0 -1.876641 2.242706 0.077315 23 8 0 -2.035744 0.000025 0.407698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391416 0.000000 3 C 2.508873 1.514530 0.000000 4 C 2.912307 2.560322 1.558375 0.000000 5 C 2.402880 2.734550 2.560325 1.514531 0.000000 6 C 1.403446 2.402880 2.912308 2.508872 1.391417 7 H 1.087710 2.154228 3.482330 3.998837 3.379523 8 H 2.148341 1.087471 2.219477 3.540961 3.813174 9 H 2.948138 2.107284 1.097941 2.181852 3.267840 10 H 3.448634 3.267837 2.181852 1.097941 2.107282 11 H 3.386873 3.813175 3.540964 2.219478 1.087471 12 H 2.159408 3.379523 3.998838 3.482329 2.154229 13 H 3.852912 3.337307 2.209882 1.093539 2.160224 14 H 3.394672 2.160221 1.093539 2.209883 3.337309 15 C 4.269718 3.841326 3.565623 3.027347 2.920358 16 C 3.110880 3.011596 3.289849 2.940160 2.290610 17 C 2.777719 2.290636 2.940164 3.289831 3.011577 18 C 3.877451 2.920389 3.027343 3.565578 3.841284 19 H 3.426361 3.718818 4.153533 3.616114 2.550017 20 H 2.824826 2.550023 3.616102 4.153514 3.718810 21 O 5.195923 4.882340 4.412869 3.533178 3.401688 22 O 4.550018 3.401707 3.533147 4.412804 4.882293 23 O 4.561632 3.720209 3.332573 3.332544 3.720164 6 7 8 9 10 6 C 0.000000 7 H 2.159408 0.000000 8 H 3.386873 2.477205 0.000000 9 H 3.448636 3.800878 2.575604 0.000000 10 H 2.948134 4.483647 4.216281 2.281226 0.000000 11 H 2.148341 4.271847 4.884791 4.216282 2.575598 12 H 1.087710 2.479559 4.271846 4.483648 3.800874 13 H 3.394674 4.935149 4.221524 2.904801 1.743433 14 H 3.852913 4.299772 2.502369 1.743433 2.904803 15 C 3.877434 5.127214 4.531633 4.629046 4.029032 16 C 2.777700 3.831378 3.739376 4.351439 3.968114 17 C 3.110883 3.348629 2.674763 3.968124 4.351423 18 C 4.269708 4.543350 3.067917 4.029037 4.629003 19 H 2.824808 3.980729 4.474583 5.155173 4.523650 20 H 3.426374 3.033584 2.633159 4.523646 5.155158 21 O 4.550001 6.089775 5.652377 5.401925 4.352976 22 O 5.195913 5.095469 3.168458 4.352957 5.401863 23 O 4.561615 5.400717 4.142284 4.353857 4.353824 11 12 13 14 15 11 H 0.000000 12 H 2.477205 0.000000 13 H 2.502374 4.299775 0.000000 14 H 4.221528 4.935150 2.366410 0.000000 15 C 3.067866 4.543318 2.528747 3.432710 0.000000 16 C 2.674735 3.348602 2.986033 3.496362 1.479422 17 C 3.739356 3.831381 3.496334 2.986030 2.317759 18 C 4.531583 5.127204 3.432642 2.528739 2.277173 19 H 2.633157 3.033553 3.734801 4.504370 2.217431 20 H 4.474578 3.980750 4.504342 3.734775 3.319410 21 O 3.168409 5.095428 2.808305 4.301286 1.202151 22 O 5.652322 6.089771 4.301193 2.808255 3.414546 23 O 4.142220 5.400692 2.790673 2.790725 1.400171 16 17 18 19 20 16 C 0.000000 17 C 1.397927 0.000000 18 C 2.317759 1.479420 0.000000 19 H 1.080136 2.216373 3.319410 0.000000 20 H 2.216374 1.080136 2.217432 2.679409 0.000000 21 O 2.437452 3.494480 3.414547 2.814990 4.465681 22 O 3.494481 2.437452 1.202151 4.465684 2.814996 23 O 2.330949 2.330949 1.400173 3.305141 3.305143 21 22 23 21 O 0.000000 22 O 4.485369 0.000000 23 O 2.272462 2.272462 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1958792 0.8577868 0.6606985 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 814.1896238137 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= 7.72D-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) = -612.679310890 A.U. after 16 cycles NFock= 16 Conv=0.27D-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= 2.32D-01 1.54D-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= 3.08D-02 5.03D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.86D-04 1.80D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.89D-07 7.62D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.06D-10 3.53D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.82D-13 1.11D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.51D-16 3.93D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22427 -10.21123 Alpha occ. eigenvalues -- -10.21070 -10.20925 -10.20907 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76801 -0.76793 Alpha occ. eigenvalues -- -0.68535 -0.63850 -0.62133 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53391 -0.50648 -0.50298 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45476 -0.44230 -0.43983 -0.43600 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40829 -0.39233 -0.37149 -0.36850 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07841 -0.05187 0.03439 0.04516 0.07074 Alpha virt. eigenvalues -- 0.09411 0.09949 0.11366 0.12201 0.12367 Alpha virt. eigenvalues -- 0.14891 0.15048 0.17165 0.17419 0.18642 Alpha virt. eigenvalues -- 0.19719 0.21329 0.21439 0.22504 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27933 0.32356 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40198 0.42383 0.44888 0.45767 0.46692 Alpha virt. eigenvalues -- 0.49411 0.51154 0.52322 0.53599 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58962 0.60039 0.60796 Alpha virt. eigenvalues -- 0.61605 0.63703 0.64180 0.64838 0.67738 Alpha virt. eigenvalues -- 0.69908 0.69968 0.73252 0.76276 0.76494 Alpha virt. eigenvalues -- 0.77488 0.79630 0.80062 0.80881 0.82087 Alpha virt. eigenvalues -- 0.82587 0.83831 0.84024 0.85386 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88672 0.89333 0.91080 0.93353 Alpha virt. eigenvalues -- 0.94481 0.97566 0.98519 0.99972 1.00652 Alpha virt. eigenvalues -- 1.03250 1.07042 1.07691 1.10066 1.10350 Alpha virt. eigenvalues -- 1.13324 1.16478 1.17528 1.21528 1.22883 Alpha virt. eigenvalues -- 1.24031 1.27618 1.33208 1.35501 1.38808 Alpha virt. eigenvalues -- 1.38847 1.39705 1.43769 1.47165 1.47354 Alpha virt. eigenvalues -- 1.48143 1.50625 1.51618 1.60110 1.62364 Alpha virt. eigenvalues -- 1.68566 1.70757 1.71616 1.73488 1.76210 Alpha virt. eigenvalues -- 1.77183 1.78514 1.80424 1.80960 1.83292 Alpha virt. eigenvalues -- 1.84640 1.85165 1.85175 1.87088 1.89811 Alpha virt. eigenvalues -- 1.94857 1.95139 1.95989 1.98227 1.98763 Alpha virt. eigenvalues -- 2.04129 2.04616 2.06702 2.09127 2.09854 Alpha virt. eigenvalues -- 2.14599 2.15967 2.22484 2.22933 2.25723 Alpha virt. eigenvalues -- 2.25855 2.28495 2.29267 2.30831 2.36278 Alpha virt. eigenvalues -- 2.36520 2.40348 2.42318 2.44869 2.50043 Alpha virt. eigenvalues -- 2.52772 2.55802 2.58305 2.62665 2.64354 Alpha virt. eigenvalues -- 2.65721 2.65991 2.67470 2.69516 2.70049 Alpha virt. eigenvalues -- 2.72315 2.81566 2.82333 2.90360 2.91249 Alpha virt. eigenvalues -- 2.99704 3.02485 3.09373 3.14509 3.23547 Alpha virt. eigenvalues -- 4.04697 4.11118 4.12100 4.20149 4.28973 Alpha virt. eigenvalues -- 4.29808 4.37612 4.39941 4.48863 4.55242 Alpha virt. eigenvalues -- 4.58706 4.73817 4.97432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899048 0.538842 -0.031819 -0.029366 -0.039099 0.514817 2 C 0.538842 4.979775 0.381305 -0.033536 -0.022524 -0.039099 3 C -0.031819 0.381305 5.081346 0.321506 -0.033536 -0.029365 4 C -0.029366 -0.033536 0.321506 5.081348 0.381304 -0.031819 5 C -0.039099 -0.022524 -0.033536 0.381304 4.979780 0.538840 6 C 0.514817 -0.039099 -0.029365 -0.031819 0.538840 4.899052 7 H 0.370487 -0.048884 0.005150 -0.000144 0.005577 -0.047981 8 H -0.039217 0.364981 -0.045513 0.004806 0.000205 0.006559 9 H -0.006101 -0.038406 0.376805 -0.032825 0.001986 0.001708 10 H 0.001708 0.001986 -0.032824 0.376805 -0.038405 -0.006101 11 H 0.006559 0.000205 0.004806 -0.045513 0.364981 -0.039217 12 H -0.047981 0.005577 -0.000144 0.005150 -0.048884 0.370487 13 H 0.000809 0.001459 -0.026270 0.360071 -0.031118 0.003525 14 H 0.003525 -0.031118 0.360070 -0.026270 0.001459 0.000809 15 C 0.000411 -0.000145 0.000599 -0.004079 -0.001994 0.000628 16 C -0.028558 -0.016545 -0.009483 -0.004656 0.099051 -0.010264 17 C -0.010263 0.099048 -0.004655 -0.009483 -0.016545 -0.028558 18 C 0.000628 -0.001994 -0.004079 0.000599 -0.000145 0.000411 19 H -0.000017 0.000914 0.000096 0.000908 -0.010197 -0.004732 20 H -0.004732 -0.010196 0.000908 0.000096 0.000914 -0.000017 21 O 0.000003 0.000013 0.000025 -0.003721 -0.000623 0.000157 22 O 0.000157 -0.000622 -0.003721 0.000024 0.000013 0.000003 23 O -0.000002 -0.001347 0.001220 0.001221 -0.001348 -0.000002 7 8 9 10 11 12 1 C 0.370487 -0.039217 -0.006101 0.001708 0.006559 -0.047981 2 C -0.048884 0.364981 -0.038406 0.001986 0.000205 0.005577 3 C 0.005150 -0.045513 0.376805 -0.032824 0.004806 -0.000144 4 C -0.000144 0.004806 -0.032825 0.376805 -0.045513 0.005150 5 C 0.005577 0.000205 0.001986 -0.038405 0.364981 -0.048884 6 C -0.047981 0.006559 0.001708 -0.006101 -0.039217 0.370487 7 H 0.585941 -0.006820 -0.000045 -0.000004 -0.000125 -0.006811 8 H -0.006820 0.562642 -0.000811 -0.000103 -0.000003 -0.000125 9 H -0.000045 -0.000811 0.572293 -0.012209 -0.000103 -0.000004 10 H -0.000004 -0.000103 -0.012209 0.572293 -0.000811 -0.000045 11 H -0.000125 -0.000003 -0.000103 -0.000811 0.562641 -0.006820 12 H -0.006811 -0.000125 -0.000004 -0.000045 -0.006820 0.585940 13 H 0.000013 -0.000129 0.003826 -0.035934 -0.000897 -0.000168 14 H -0.000168 -0.000897 -0.035935 0.003826 -0.000129 0.000013 15 C 0.000006 -0.000007 -0.000058 0.000185 -0.000330 -0.000021 16 C -0.000162 0.001322 0.000118 0.001865 -0.011800 0.000790 17 C 0.000790 -0.011799 0.001865 0.000118 0.001322 -0.000162 18 C -0.000021 -0.000330 0.000185 -0.000058 -0.000007 0.000006 19 H -0.000002 -0.000033 0.000005 -0.000035 -0.000683 0.000775 20 H 0.000775 -0.000683 -0.000035 0.000005 -0.000033 -0.000002 21 O 0.000000 0.000000 -0.000001 -0.000021 0.002161 -0.000001 22 O -0.000001 0.002161 -0.000021 -0.000001 0.000000 0.000000 23 O 0.000000 0.000042 0.000040 0.000040 0.000042 0.000000 13 14 15 16 17 18 1 C 0.000809 0.003525 0.000411 -0.028558 -0.010263 0.000628 2 C 0.001459 -0.031118 -0.000145 -0.016545 0.099048 -0.001994 3 C -0.026270 0.360070 0.000599 -0.009483 -0.004655 -0.004079 4 C 0.360071 -0.026270 -0.004079 -0.004656 -0.009483 0.000599 5 C -0.031118 0.001459 -0.001994 0.099051 -0.016545 -0.000145 6 C 0.003525 0.000809 0.000628 -0.010264 -0.028558 0.000411 7 H 0.000013 -0.000168 0.000006 -0.000162 0.000790 -0.000021 8 H -0.000129 -0.000897 -0.000007 0.001322 -0.011799 -0.000330 9 H 0.003826 -0.035935 -0.000058 0.000118 0.001865 0.000185 10 H -0.035934 0.003826 0.000185 0.001865 0.000118 -0.000058 11 H -0.000897 -0.000129 -0.000330 -0.011800 0.001322 -0.000007 12 H -0.000168 0.000013 -0.000021 0.000790 -0.000162 0.000006 13 H 0.544427 -0.008527 0.007978 -0.008231 0.000913 -0.000193 14 H -0.008527 0.544427 -0.000193 0.000913 -0.008231 0.007978 15 C 0.007978 -0.000193 4.324184 0.327331 -0.029121 -0.024529 16 C -0.008231 0.000913 0.327331 5.385447 0.356852 -0.029122 17 C 0.000913 -0.008231 -0.029121 0.356852 5.385443 0.327336 18 C -0.000193 0.007978 -0.024529 -0.029122 0.327336 4.324181 19 H 0.000148 -0.000021 -0.029699 0.365868 -0.031301 0.004090 20 H -0.000021 0.000148 0.004090 -0.031301 0.365868 -0.029698 21 O 0.004260 -0.000013 0.590879 -0.074051 0.003832 -0.000007 22 O -0.000014 0.004261 -0.000007 0.003832 -0.074051 0.590876 23 O -0.000007 -0.000007 0.209074 -0.098221 -0.098222 0.209075 19 20 21 22 23 1 C -0.000017 -0.004732 0.000003 0.000157 -0.000002 2 C 0.000914 -0.010196 0.000013 -0.000622 -0.001347 3 C 0.000096 0.000908 0.000025 -0.003721 0.001220 4 C 0.000908 0.000096 -0.003721 0.000024 0.001221 5 C -0.010197 0.000914 -0.000623 0.000013 -0.001348 6 C -0.004732 -0.000017 0.000157 0.000003 -0.000002 7 H -0.000002 0.000775 0.000000 -0.000001 0.000000 8 H -0.000033 -0.000683 0.000000 0.002161 0.000042 9 H 0.000005 -0.000035 -0.000001 -0.000021 0.000040 10 H -0.000035 0.000005 -0.000021 -0.000001 0.000040 11 H -0.000683 -0.000033 0.002161 0.000000 0.000042 12 H 0.000775 -0.000002 -0.000001 0.000000 0.000000 13 H 0.000148 -0.000021 0.004260 -0.000014 -0.000007 14 H -0.000021 0.000148 -0.000013 0.004261 -0.000007 15 C -0.029699 0.004090 0.590879 -0.000007 0.209074 16 C 0.365868 -0.031301 -0.074051 0.003832 -0.098221 17 C -0.031301 0.365868 0.003832 -0.074051 -0.098222 18 C 0.004090 -0.029698 -0.000007 0.590876 0.209075 19 H 0.528273 -0.002775 0.000190 -0.000034 0.002656 20 H -0.002775 0.528271 -0.000034 0.000190 0.002656 21 O 0.000190 -0.000034 7.998584 -0.000030 -0.063851 22 O -0.000034 0.000190 -0.000030 7.998587 -0.063851 23 O 0.002656 0.002656 -0.063851 -0.063851 8.376205 Mulliken charges: 1 1 C -0.099839 2 C -0.129689 3 C -0.312427 4 C -0.312428 5 C -0.129691 6 C -0.099839 7 H 0.142430 8 H 0.163751 9 H 0.167722 10 H 0.167722 11 H 0.163753 12 H 0.142430 13 H 0.184079 14 H 0.184079 15 C 0.624818 16 C -0.220996 17 C -0.220996 18 C 0.624818 19 H 0.175608 20 H 0.175608 21 O -0.457748 22 O -0.457749 23 O -0.475413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042590 2 C 0.034062 3 C 0.039374 4 C 0.039374 5 C 0.034061 6 C 0.042591 15 C 0.624818 16 C -0.045389 17 C -0.045388 18 C 0.624818 21 O -0.457748 22 O -0.457749 23 O -0.475413 APT charges: 1 1 C -0.405888 2 C -0.683063 3 C -0.897915 4 C -0.897911 5 C -0.683064 6 C -0.405891 7 H 0.628242 8 H 0.509143 9 H 0.603457 10 H 0.603455 11 H 0.509139 12 H 0.628239 13 H 0.340514 14 H 0.340515 15 C -0.354078 16 C -0.585403 17 C -0.585409 18 C -0.354067 19 H 0.550704 20 H 0.550704 21 O 0.386253 22 O 0.386244 23 O -0.183921 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.222354 2 C -0.173920 3 C 0.046057 4 C 0.046059 5 C -0.173926 6 C 0.222349 15 C -0.354078 16 C -0.034699 17 C -0.034705 18 C -0.354067 21 O 0.386253 22 O 0.386244 23 O -0.183921 Electronic spatial extent (au): = 1897.7702 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3040 Y= -0.0001 Z= -1.6319 Tot= 5.5494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4226 YY= -81.7950 ZZ= -68.4209 XY= 0.0000 XZ= 1.7984 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2098 YY= -4.5821 ZZ= 8.7919 XY= 0.0000 XZ= 1.7984 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6015 YYY= -0.0010 ZZZ= 0.8654 XYY= 26.9223 XXY= 0.0009 XXZ= -10.7889 XZZ= -0.2154 YZZ= 0.0000 YYZ= -4.0874 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.6299 YYYY= -844.9451 ZZZZ= -410.8684 XXXY= -0.0015 XXXZ= -8.2442 YYYX= 0.0007 YYYZ= 0.0003 ZZZX= -4.2110 ZZZY= -0.0002 XXYY= -374.6630 XXZZ= -253.5798 YYZZ= -189.1889 XXYZ= 0.0005 YYXZ= -0.9327 ZZXY= 0.0001 N-N= 8.141896238137D+02 E-N=-3.055732251407D+03 KE= 6.071044190249D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 224.832 0.000 242.578 -7.528 -0.001 134.576 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010440 0.000008584 -0.000004558 2 6 0.000010437 -0.000000005 -0.000004019 3 6 -0.000002200 0.000008885 0.000012747 4 6 -0.000002324 -0.000009137 0.000012891 5 6 0.000010727 0.000000012 -0.000004132 6 6 -0.000010522 -0.000008610 -0.000004493 7 1 -0.000004289 -0.000003479 0.000003737 8 1 -0.000003745 -0.000007451 -0.000003228 9 1 0.000003115 -0.000005646 -0.000008406 10 1 0.000003112 0.000005646 -0.000008370 11 1 -0.000003744 0.000007445 -0.000003145 12 1 -0.000004232 0.000003465 0.000003762 13 1 0.000017233 0.000003036 0.000001539 14 1 0.000017132 -0.000003010 0.000001641 15 6 -0.000004164 -0.000016471 0.000005169 16 6 -0.000006515 0.000019025 -0.000004824 17 6 -0.000006230 -0.000018832 -0.000004803 18 6 -0.000004224 0.000016445 0.000005059 19 1 0.000002722 0.000004359 0.000011412 20 1 0.000002634 -0.000004347 0.000011391 21 8 -0.000000963 0.000011303 -0.000005412 22 8 -0.000001032 -0.000011306 -0.000005565 23 8 -0.000002486 0.000000088 -0.000008395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019025 RMS 0.000008015 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 0.2790 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 2.399577 0.698524 -0.696298 2 6 0 1.458419 1.362367 0.096760 3 6 0 1.098946 0.779048 1.449027 4 6 0 1.098904 -0.779003 1.449056 5 6 0 1.458345 -1.362396 0.096811 6 6 0 2.399542 -0.698633 -0.696270 7 1 0 2.946901 1.240210 -1.464579 8 1 0 1.339976 2.438797 -0.003545 9 1 0 1.853895 1.142022 2.158666 10 1 0 1.853834 -1.141991 2.158707 11 1 0 1.339853 -2.438824 -0.003447 12 1 0 2.946839 -1.240377 -1.464528 13 1 0 0.146372 -1.182696 1.803454 14 1 0 0.146437 1.182809 1.803407 15 6 0 -1.418357 -1.139259 -0.187016 16 6 0 -0.332819 -0.703399 -1.094712 17 6 0 -0.332805 0.703382 -1.094729 18 6 0 -1.418321 1.139286 -0.187030 19 1 0 -0.067541 -1.336012 -1.930250 20 1 0 -0.067510 1.335973 -1.930277 21 8 0 -1.812059 -2.242578 0.082756 22 8 0 -1.811986 2.242620 0.082737 23 8 0 -1.969831 0.000025 0.411964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398358 0.000000 3 C 2.510088 1.515951 0.000000 4 C 2.911594 2.558011 1.558051 0.000000 5 C 2.400485 2.724763 2.558014 1.515953 0.000000 6 C 1.397157 2.400485 2.911595 2.510088 1.398360 7 H 1.087770 2.160620 3.480906 3.997697 3.380428 8 H 2.152025 1.087562 2.218744 3.538700 3.804359 9 H 2.940285 2.111021 1.097855 2.182635 3.267998 10 H 3.440405 3.267995 2.182634 1.097855 2.111020 11 H 3.383196 3.804360 3.538703 2.218745 1.087562 12 H 2.156157 3.380428 3.997698 3.480906 2.160621 13 H 3.855474 3.333410 2.209402 1.093564 2.160138 14 H 3.399955 2.160135 1.093564 2.209403 3.333412 15 C 4.267720 3.822892 3.562774 3.023759 2.899269 16 C 3.096791 2.982538 3.273868 2.919984 2.249950 17 C 2.761283 2.249976 2.919988 3.273850 2.982519 18 C 3.876851 2.899299 3.023754 3.562728 3.822850 19 H 3.427630 3.703859 4.153755 3.618088 2.537321 20 H 2.831177 2.537328 3.618077 4.153737 3.703851 21 O 5.195660 4.867428 4.412581 3.533063 3.386807 22 O 4.552844 3.386826 3.533032 4.412517 4.867381 23 O 4.561565 3.702463 3.331632 3.331602 3.702418 6 7 8 9 10 6 C 0.000000 7 H 2.156157 0.000000 8 H 3.383195 2.480613 0.000000 9 H 3.440407 3.785790 2.573110 0.000000 10 H 2.940282 4.471899 4.214431 2.284013 0.000000 11 H 2.152025 4.272330 4.877621 4.214431 2.573104 12 H 1.087770 2.480588 4.272330 4.471900 3.785786 13 H 3.399957 4.938975 4.219615 2.906222 1.744502 14 H 3.855475 4.304141 2.503421 1.744502 2.906224 15 C 3.876834 5.133178 4.521564 4.627537 4.026122 16 C 2.761264 3.830272 3.723209 4.332640 3.944433 17 C 3.096794 3.343867 2.645854 3.944444 4.332624 18 C 4.267710 4.549449 3.054603 4.026127 4.627495 19 H 2.831159 3.992572 4.465700 5.152844 4.522046 20 H 3.427644 3.051675 2.628599 4.522043 5.152830 21 O 4.552827 6.096865 5.644293 5.404086 4.354267 22 O 5.195650 5.103530 3.159239 4.354249 5.404024 23 O 4.561549 5.406823 4.132201 4.356146 4.356113 11 12 13 14 15 11 H 0.000000 12 H 2.480613 0.000000 13 H 2.503426 4.304143 0.000000 14 H 4.219619 4.938976 2.365505 0.000000 15 C 3.054552 4.549417 2.532240 3.435457 0.000000 16 C 2.645826 3.343840 2.976360 3.490925 1.480635 17 C 3.723189 3.830276 3.490897 2.976359 2.323293 18 C 4.521515 5.133169 3.435389 2.532232 2.278545 19 H 2.628597 3.051643 3.742968 4.508929 2.214109 20 H 4.465696 3.992594 4.508901 3.742944 3.315195 21 O 3.159191 5.103489 2.814180 4.304605 1.202120 22 O 5.644239 6.096861 4.304512 2.814129 3.415379 23 O 4.132137 5.406798 2.795244 2.795296 1.400310 16 17 18 19 20 16 C 0.000000 17 C 1.406780 0.000000 18 C 2.323293 1.480633 0.000000 19 H 1.081062 2.219817 3.315196 0.000000 20 H 2.219819 1.081062 2.214111 2.671986 0.000000 21 O 2.437961 3.500477 3.415380 2.813787 4.461141 22 O 3.500478 2.437961 1.202120 4.461145 2.813793 23 O 2.333385 2.333386 1.400312 3.299950 3.299951 21 22 23 21 O 0.000000 22 O 4.485198 0.000000 23 O 2.272122 2.272122 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1991827 0.8610553 0.6621574 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 815.0596097210 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= 7.76D-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= 0.123770 -0.000001 0.011275 Rot= 1.000000 0.000000 -0.000018 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) = -612.679624018 A.U. after 13 cycles NFock= 13 Conv=0.55D-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= 2.31D-01 1.54D-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= 3.03D-02 4.74D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.86D-04 1.77D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.92D-07 6.57D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.83D-10 3.33D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.98D-13 1.12D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.68D-16 3.52D-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 0.000258155 -0.000599942 -0.000380165 2 6 -0.003354163 -0.000869029 -0.001673107 3 6 -0.000055768 0.000005133 -0.000144624 4 6 -0.000055903 -0.000005406 -0.000144501 5 6 -0.003353851 0.000869122 -0.001673320 6 6 0.000258106 0.000599899 -0.000380129 7 1 0.000147296 -0.000013339 0.000193191 8 1 -0.000116780 -0.000065855 -0.000059452 9 1 0.000056790 0.000003582 -0.000152476 10 1 0.000056785 -0.000003594 -0.000152442 11 1 -0.000116763 0.000065854 -0.000059366 12 1 0.000147355 0.000013326 0.000193214 13 1 0.000057577 0.000011368 0.000075565 14 1 0.000057478 -0.000011342 0.000075674 15 6 0.000323871 -0.000173599 0.000217591 16 6 0.002937111 -0.001270554 0.002164725 17 6 0.002937411 0.001270692 0.002164630 18 6 0.000323830 0.000173580 0.000217470 19 1 -0.000154137 0.000209471 0.000138042 20 1 -0.000154244 -0.000209467 0.000138022 21 8 -0.000152927 0.000082357 -0.000155733 22 8 -0.000152996 -0.000082347 -0.000155882 23 8 0.000105768 0.000000090 -0.000446927 ------------------------------------------------------------------- Cartesian Forces: Max 0.003354163 RMS 0.000945968 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 = 0.000002448 at pt 42 Maximum DWI gradient std dev = 0.041045079 at pt 40 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 = 0.27898 NET REACTION COORDINATE UP TO THIS POINT = 0.27898 # 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 2.400637 0.695281 -0.697917 2 6 0 1.440795 1.357487 0.087606 3 6 0 1.098564 0.778881 1.448161 4 6 0 1.098522 -0.778837 1.448190 5 6 0 1.440722 -1.357515 0.087656 6 6 0 2.400602 -0.695389 -0.697889 7 1 0 2.958456 1.241082 -1.455615 8 1 0 1.331657 2.435488 -0.007778 9 1 0 1.859747 1.143493 2.150004 10 1 0 1.859684 -1.143464 2.150046 11 1 0 1.331537 -2.435516 -0.007679 12 1 0 2.958395 -1.241249 -1.455564 13 1 0 0.148325 -1.182149 1.809224 14 1 0 0.148390 1.182261 1.809179 15 6 0 -1.416379 -1.139977 -0.186131 16 6 0 -0.317394 -0.708401 -1.082115 17 6 0 -0.317379 0.708385 -1.082131 18 6 0 -1.416343 1.140005 -0.186145 19 1 0 -0.074278 -1.331751 -1.932127 20 1 0 -0.074249 1.331712 -1.932156 21 8 0 -1.812840 -2.242497 0.082272 22 8 0 -1.812767 2.242539 0.082253 23 8 0 -1.969499 0.000025 0.410172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406008 0.000000 3 C 2.511580 1.517570 0.000000 4 C 2.911066 2.555821 1.557718 0.000000 5 C 2.398444 2.715002 2.555824 1.517571 0.000000 6 C 1.390670 2.398444 2.911067 2.511580 1.406010 7 H 1.087735 2.167574 3.479187 3.996438 3.381998 8 H 2.155767 1.087702 2.217755 3.536394 3.795771 9 H 2.933276 2.115373 1.097690 2.183428 3.268624 10 H 3.432857 3.268621 2.183428 1.097690 2.115372 11 H 3.379541 3.795772 3.536396 2.217755 1.087702 12 H 2.152968 3.381998 3.996438 3.479187 2.167574 13 H 3.857902 3.329294 2.208837 1.093563 2.159824 14 H 3.405187 2.159821 1.093563 2.208838 3.329298 15 C 4.266112 3.804694 3.560599 3.020952 2.878421 16 C 3.083120 2.954212 3.258719 2.900384 2.209228 17 C 2.745069 2.209252 2.900388 3.258701 2.954195 18 C 3.876729 2.878450 3.020948 3.560554 3.804654 19 H 3.428897 3.688735 4.154116 3.620459 2.524959 20 H 2.837860 2.524967 3.620450 4.154100 3.688729 21 O 5.195442 4.852427 4.412556 3.533279 3.371778 22 O 4.555815 3.371796 3.533249 4.412493 4.852382 23 O 4.561724 3.684678 3.331224 3.331195 3.684635 6 7 8 9 10 6 C 0.000000 7 H 2.152968 0.000000 8 H 3.379540 2.483810 0.000000 9 H 3.432857 3.770567 2.569855 0.000000 10 H 2.933274 4.460286 4.212353 2.286958 0.000000 11 H 2.155768 4.273261 4.871005 4.212352 2.569847 12 H 1.087735 2.482331 4.273261 4.460285 3.770564 13 H 3.405188 4.942475 4.217709 2.907526 1.745396 14 H 3.857903 4.307994 2.504403 1.745396 2.907527 15 C 3.876713 5.140060 4.513033 4.626528 4.023720 16 C 2.745051 3.830298 3.709126 4.314632 3.921201 17 C 3.083123 3.339813 2.618481 3.921211 4.314617 18 C 4.266102 4.556384 3.043287 4.023726 4.626486 19 H 2.837840 4.005498 4.457787 5.150833 4.521040 20 H 3.428913 3.071255 2.626428 4.521039 5.150822 21 O 4.555797 6.104563 5.637333 5.406324 4.355570 22 O 5.195433 5.111998 3.151625 4.355555 5.406264 23 O 4.561709 5.413513 4.123566 4.358631 4.358598 11 12 13 14 15 11 H 0.000000 12 H 2.483810 0.000000 13 H 2.504407 4.307996 0.000000 14 H 4.217715 4.942477 2.364410 0.000000 15 C 3.043239 4.556354 2.536044 3.438394 0.000000 16 C 2.618456 3.339789 2.966678 3.485848 1.482165 17 C 3.709109 3.830303 3.485819 2.966677 2.329605 18 C 4.512986 5.140051 3.438326 2.536039 2.279982 19 H 2.626427 3.071223 3.750953 4.513004 2.210546 20 H 4.457786 4.005521 4.512977 3.750932 3.310463 21 O 3.151579 5.111958 2.820083 4.307853 1.201986 22 O 5.637281 6.104560 4.307761 2.820036 3.416222 23 O 4.123505 5.413490 2.800011 2.800064 1.400401 16 17 18 19 20 16 C 0.000000 17 C 1.416786 0.000000 18 C 2.329604 1.482164 0.000000 19 H 1.081753 2.223453 3.310463 0.000000 20 H 2.223455 1.081753 2.210548 2.663463 0.000000 21 O 2.438361 3.507127 3.416223 2.812447 4.455961 22 O 3.507127 2.438361 1.201986 4.455964 2.812453 23 O 2.336287 2.336288 1.400403 3.294215 3.294216 21 22 23 21 O 0.000000 22 O 4.485036 0.000000 23 O 2.271776 2.271776 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2023234 0.8641475 0.6635182 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 815.8760097590 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= 7.81D-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= 0.000085 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000018 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) = -612.680632372 A.U. after 13 cycles NFock= 13 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=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= 2.30D-01 1.53D-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= 2.98D-02 4.39D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.86D-04 1.73D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.92D-07 6.63D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.77D-10 2.91D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.13D-13 1.15D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.99D-16 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 0.000493601 -0.001234112 -0.000737969 2 6 -0.007142479 -0.001914524 -0.003654101 3 6 -0.000132359 -0.000048228 -0.000343821 4 6 -0.000132383 0.000048074 -0.000343867 5 6 -0.007142195 0.001914601 -0.003654233 6 6 0.000493761 0.001234079 -0.000738006 7 1 0.000361354 0.000004018 0.000370298 8 1 -0.000255999 -0.000127904 -0.000128043 9 1 0.000158221 0.000041404 -0.000298346 10 1 0.000158210 -0.000041444 -0.000298330 11 1 -0.000255953 0.000127907 -0.000128040 12 1 0.000361364 -0.000004008 0.000370308 13 1 0.000072642 0.000020245 0.000177812 14 1 0.000072657 -0.000020257 0.000177833 15 6 0.000735994 -0.000312147 0.000407476 16 6 0.006267970 -0.002369647 0.004862827 17 6 0.006268090 0.002369613 0.004862633 18 6 0.000736016 0.000312210 0.000407452 19 1 -0.000273207 0.000289979 0.000106987 20 1 -0.000273249 -0.000290008 0.000107003 21 8 -0.000375390 0.000092554 -0.000274823 22 8 -0.000375490 -0.000092460 -0.000274969 23 8 0.000178821 0.000000055 -0.000976082 ------------------------------------------------------------------- Cartesian Forces: Max 0.007142479 RMS 0.002023358 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 = 0.000002064 at pt 46 Maximum DWI gradient std dev = 0.020892889 at pt 11 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 = 0.27890 NET REACTION COORDINATE UP TO THIS POINT = 0.55788 # 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 2.401751 0.692095 -0.699624 2 6 0 1.423135 1.352662 0.078490 3 6 0 1.098199 0.778708 1.447289 4 6 0 1.098156 -0.778663 1.447318 5 6 0 1.423062 -1.352690 0.078541 6 6 0 2.401717 -0.692204 -0.699596 7 1 0 2.970395 1.242183 -1.446032 8 1 0 1.324060 2.432296 -0.011512 9 1 0 1.865145 1.145091 2.141637 10 1 0 1.865081 -1.145063 2.141680 11 1 0 1.323941 -2.432324 -0.011413 12 1 0 2.970334 -1.242350 -1.445981 13 1 0 0.150128 -1.181505 1.814635 14 1 0 0.150193 1.181617 1.814590 15 6 0 -1.414511 -1.140693 -0.185228 16 6 0 -0.301960 -0.713679 -1.069609 17 6 0 -0.301945 0.713662 -1.069625 18 6 0 -1.414475 1.140721 -0.185243 19 1 0 -0.081048 -1.327091 -1.933766 20 1 0 -0.081020 1.327052 -1.933795 21 8 0 -1.813580 -2.242402 0.081819 22 8 0 -1.813508 2.242445 0.081799 23 8 0 -1.969205 0.000025 0.408349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414037 0.000000 3 C 2.513163 1.519414 0.000000 4 C 2.910645 2.553791 1.557371 0.000000 5 C 2.396772 2.705351 2.553794 1.519415 0.000000 6 C 1.384299 2.396772 2.910646 2.513163 1.414038 7 H 1.087693 2.174945 3.477246 3.995069 3.384069 8 H 2.159448 1.087900 2.216634 3.534045 3.787351 9 H 2.926759 2.120150 1.097525 2.184304 3.269666 10 H 3.425810 3.269663 2.184303 1.097525 2.120149 11 H 3.375989 3.787352 3.534048 2.216634 1.087900 12 H 2.149980 3.384069 3.995069 3.477246 2.174946 13 H 3.860270 3.325169 2.208215 1.093599 2.159558 14 H 3.410340 2.159556 1.093599 2.208216 3.325173 15 C 4.264690 3.786635 3.558500 3.018239 2.857681 16 C 3.069714 2.926405 3.243831 2.880880 2.168475 17 C 2.728981 2.168499 2.880884 3.243813 2.926388 18 C 3.876782 2.857710 3.018235 3.558456 3.786595 19 H 3.429943 3.673256 4.154099 3.622571 2.512445 20 H 2.844380 2.512454 3.622563 4.154084 3.673251 21 O 5.195281 4.837439 4.412490 3.533458 3.356703 22 O 4.558795 3.356721 3.533429 4.412428 4.837395 23 O 4.561998 3.666933 3.330872 3.330843 3.666891 6 7 8 9 10 6 C 0.000000 7 H 2.149979 0.000000 8 H 3.375989 2.486893 0.000000 9 H 3.425810 3.755313 2.566266 0.000000 10 H 2.926758 4.448858 4.210277 2.290154 0.000000 11 H 2.159448 4.274452 4.864619 4.210276 2.566258 12 H 1.087693 2.484533 4.274452 4.448857 3.755311 13 H 3.410342 4.945717 4.215743 2.908825 1.746239 14 H 3.860272 4.311481 2.505357 1.746239 2.908826 15 C 3.876766 5.147342 4.505131 4.625501 4.021225 16 C 2.728964 3.830848 3.696034 4.296914 3.898017 17 C 3.069718 3.336049 2.591756 3.898027 4.296899 18 C 4.264680 4.563658 3.032808 4.021231 4.625459 19 H 2.844359 4.018750 4.449986 5.148617 4.519935 20 H 3.429959 3.091318 2.625069 4.519935 5.148607 21 O 4.558778 6.112535 5.630835 5.408417 4.356573 22 O 5.195273 5.120597 3.144691 4.356558 5.408358 23 O 4.561982 5.420455 4.115558 4.360929 4.360895 11 12 13 14 15 11 H 0.000000 12 H 2.486893 0.000000 13 H 2.505361 4.311483 0.000000 14 H 4.215748 4.945719 2.363122 0.000000 15 C 3.032761 4.563628 2.539531 3.441032 0.000000 16 C 2.591732 3.336025 2.956706 3.480689 1.483994 17 C 3.696018 3.830854 3.480659 2.956706 2.336364 18 C 4.505085 5.147334 3.440963 2.539526 2.281414 19 H 2.625067 3.091286 3.758344 4.516332 2.206865 20 H 4.449986 4.018775 4.516305 3.758324 3.305367 21 O 3.144646 5.120558 2.825651 4.310778 1.201804 22 O 5.630784 6.112532 4.310686 2.825605 3.417034 23 O 4.115499 5.420432 2.804501 2.804554 1.400449 16 17 18 19 20 16 C 0.000000 17 C 1.427341 0.000000 18 C 2.336363 1.483993 0.000000 19 H 1.082517 2.227152 3.305368 0.000000 20 H 2.227154 1.082517 2.206866 2.654142 0.000000 21 O 2.438806 3.514141 3.417035 2.811058 4.450333 22 O 3.514140 2.438806 1.201804 4.450337 2.811063 23 O 2.339538 2.339539 1.400451 3.288141 3.288142 21 22 23 21 O 0.000000 22 O 4.484847 0.000000 23 O 2.271414 2.271414 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2054083 0.8671777 0.6648295 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 816.6755475955 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= 7.87D-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= 0.000095 0.000000 0.000027 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) = -612.682412677 A.U. after 13 cycles NFock= 13 Conv=0.54D-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= 2.29D-01 1.50D-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= 2.93D-02 4.40D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.85D-04 1.79D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.89D-07 6.74D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.69D-10 2.65D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.15D-13 1.17D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.95D-16 3.71D-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 0.000732555 -0.001880320 -0.001163009 2 6 -0.011245993 -0.003034970 -0.005798964 3 6 -0.000198280 -0.000096883 -0.000547692 4 6 -0.000198311 0.000096704 -0.000547764 5 6 -0.011245669 0.003035149 -0.005799215 6 6 0.000732756 0.001880275 -0.001163083 7 1 0.000606265 0.000031569 0.000584986 8 1 -0.000384797 -0.000193207 -0.000187141 9 1 0.000258911 0.000078924 -0.000458292 10 1 0.000258891 -0.000078978 -0.000458282 11 1 -0.000384734 0.000193210 -0.000187138 12 1 0.000606279 -0.000031564 0.000584988 13 1 0.000105885 0.000036088 0.000280202 14 1 0.000105897 -0.000036097 0.000280230 15 6 0.001132834 -0.000477667 0.000626771 16 6 0.009863994 -0.003617986 0.007759514 17 6 0.009864129 0.003617865 0.007759231 18 6 0.001132885 0.000477733 0.000626744 19 1 -0.000386833 0.000386534 0.000093080 20 1 -0.000386884 -0.000386554 0.000093062 21 8 -0.000597334 0.000122354 -0.000397081 22 8 -0.000597429 -0.000122240 -0.000397221 23 8 0.000224983 0.000000060 -0.001583927 ------------------------------------------------------------------- Cartesian Forces: Max 0.011245993 RMS 0.003189690 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 = 0.000001223 at pt 46 Maximum DWI gradient std dev = 0.010646045 at pt 15 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 = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 0.83680 # 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 2.402836 0.689040 -0.701401 2 6 0 1.405469 1.347871 0.069369 3 6 0 1.097880 0.778528 1.446400 4 6 0 1.097837 -0.778484 1.446428 5 6 0 1.405397 -1.347899 0.069419 6 6 0 2.402802 -0.689148 -0.701373 7 1 0 2.982602 1.243511 -1.435844 8 1 0 1.316942 2.429135 -0.014921 9 1 0 1.870331 1.146762 2.133350 10 1 0 1.870267 -1.146735 2.133393 11 1 0 1.316824 -2.429163 -0.014822 12 1 0 2.982541 -1.243678 -1.435793 13 1 0 0.151934 -1.180814 1.819887 14 1 0 0.152000 1.180925 1.819842 15 6 0 -1.412723 -1.141408 -0.184279 16 6 0 -0.286523 -0.719108 -1.057146 17 6 0 -0.286508 0.719091 -1.057163 18 6 0 -1.412687 1.141436 -0.184294 19 1 0 -0.087450 -1.322069 -1.934880 20 1 0 -0.087422 1.322030 -1.934910 21 8 0 -1.814297 -2.242290 0.081378 22 8 0 -1.814225 2.242332 0.081358 23 8 0 -1.968977 0.000025 0.406465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422282 0.000000 3 C 2.514750 1.521505 0.000000 4 C 2.910295 2.551924 1.557011 0.000000 5 C 2.395447 2.695770 2.551927 1.521506 0.000000 6 C 1.378188 2.395447 2.910296 2.514750 1.422283 7 H 1.087646 2.182637 3.475013 3.993532 3.386561 8 H 2.162950 1.088151 2.215390 3.531624 3.779011 9 H 2.920426 2.125219 1.097350 2.185218 3.270979 10 H 3.419028 3.270977 2.185218 1.097350 2.125219 11 H 3.372536 3.779012 3.531626 2.215389 1.088151 12 H 2.147274 3.386561 3.993532 3.475013 2.182638 13 H 3.862616 3.321131 2.207560 1.093651 2.159450 14 H 3.415389 2.159447 1.093651 2.207561 3.321135 15 C 4.263383 3.768694 3.556458 3.015598 2.837041 16 C 3.056482 2.899013 3.229122 2.861444 2.127704 17 C 2.712939 2.127728 2.861449 3.229104 2.898996 18 C 3.876889 2.837069 3.015594 3.556413 3.768654 19 H 3.430386 3.657103 4.153380 3.624036 2.499295 20 H 2.850194 2.499305 3.624029 4.153365 3.657098 21 O 5.195156 4.822478 4.412414 3.533641 3.341633 22 O 4.561691 3.341651 3.533612 4.412352 4.822434 23 O 4.562330 3.649275 3.330637 3.330608 3.649233 6 7 8 9 10 6 C 0.000000 7 H 2.147274 0.000000 8 H 3.372536 2.489809 0.000000 9 H 3.419027 3.739740 2.562379 0.000000 10 H 2.920424 4.437343 4.208119 2.293497 0.000000 11 H 2.162950 4.275822 4.858298 4.208117 2.562371 12 H 1.087646 2.487189 4.275822 4.437341 3.739738 13 H 3.415390 4.948718 4.213726 2.910112 1.747030 14 H 3.862617 4.314594 2.506287 1.747030 2.910113 15 C 3.876874 5.154913 4.497614 4.624453 4.018663 16 C 2.712921 3.831770 3.683581 4.279340 3.874809 17 C 3.056486 3.332490 2.565457 3.874819 4.279326 18 C 4.263374 4.571144 3.022868 4.018669 4.624411 19 H 2.850172 4.031929 4.441856 5.145729 4.518212 20 H 3.430403 3.111315 2.623791 4.518213 5.145719 21 O 4.561674 6.120703 5.624602 5.410429 4.357409 22 O 5.195147 5.129238 3.138211 4.357395 5.410370 23 O 4.562314 5.427567 4.107968 4.363189 4.363156 11 12 13 14 15 11 H 0.000000 12 H 2.489809 0.000000 13 H 2.506292 4.314596 0.000000 14 H 4.213732 4.948719 2.361738 0.000000 15 C 3.022822 4.571115 2.542909 3.443558 0.000000 16 C 2.565433 3.332466 2.946648 3.475556 1.486122 17 C 3.683565 3.831776 3.475527 2.946649 2.343447 18 C 4.497568 5.154905 3.443489 2.542905 2.282844 19 H 2.623788 3.111282 3.765041 4.518878 2.203087 20 H 4.441857 4.031953 4.518850 3.765023 3.299947 21 O 3.138167 5.129199 2.831115 4.313581 1.201573 22 O 5.624552 6.120701 4.313489 2.831069 3.417816 23 O 4.107910 5.427545 2.808987 2.809040 1.400452 16 17 18 19 20 16 C 0.000000 17 C 1.438200 0.000000 18 C 2.343446 1.486121 0.000000 19 H 1.083332 2.230773 3.299949 0.000000 20 H 2.230774 1.083332 2.203088 2.644098 0.000000 21 O 2.439347 3.521391 3.417817 2.809645 4.444309 22 O 3.521391 2.439347 1.201573 4.444313 2.809651 23 O 2.343066 2.343068 1.400454 3.281763 3.281764 21 22 23 21 O 0.000000 22 O 4.484622 0.000000 23 O 2.271032 2.271032 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084688 0.8701635 0.6660991 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 817.4703213087 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= 7.93D-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= 0.000113 0.000000 0.000052 Rot= 1.000000 0.000000 0.000000 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) = -612.685004360 A.U. after 13 cycles NFock= 13 Conv=0.67D-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= 2.27D-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= 2.86D-02 4.66D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.82D-04 1.82D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.80D-07 6.74D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.58D-10 2.54D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.03D-13 1.15D-07. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.65D-16 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.000937871 -0.002459240 -0.001618513 2 6 -0.015434504 -0.004160067 -0.008005202 3 6 -0.000255312 -0.000147130 -0.000786648 4 6 -0.000255354 0.000146926 -0.000786754 5 6 -0.015434119 0.004160341 -0.008005571 6 6 0.000938113 0.002459177 -0.001618624 7 1 0.000863660 0.000070159 0.000827983 8 1 -0.000505409 -0.000258705 -0.000240108 9 1 0.000353853 0.000119039 -0.000624004 10 1 0.000353828 -0.000119109 -0.000623995 11 1 -0.000505333 0.000258710 -0.000240106 12 1 0.000863673 -0.000070153 0.000827984 13 1 0.000141462 0.000053496 0.000379275 14 1 0.000141475 -0.000053504 0.000379308 15 6 0.001526998 -0.000640381 0.000893447 16 6 0.013545377 -0.004929544 0.010730515 17 6 0.013545555 0.004929362 0.010730120 18 6 0.001527073 0.000640450 0.000893425 19 1 -0.000475144 0.000494513 0.000098668 20 1 -0.000475211 -0.000494541 0.000098638 21 8 -0.000811842 0.000167641 -0.000528076 22 8 -0.000811932 -0.000167510 -0.000528213 23 8 0.000225222 0.000000069 -0.002253550 ------------------------------------------------------------------- Cartesian Forces: Max 0.015434504 RMS 0.004383256 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 = 0.000000436 at pt 12 Maximum DWI gradient std dev = 0.007013991 at pt 16 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 1.11573 # 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 2.403840 0.686172 -0.703218 2 6 0 1.387830 1.343112 0.060210 3 6 0 1.097582 0.778341 1.445457 4 6 0 1.097539 -0.778298 1.445485 5 6 0 1.387758 -1.343140 0.060260 6 6 0 2.403806 -0.686281 -0.703190 7 1 0 2.994999 1.245069 -1.425041 8 1 0 1.310126 2.425960 -0.018132 9 1 0 1.875347 1.148508 2.125031 10 1 0 1.875283 -1.148482 2.125074 11 1 0 1.310009 -2.425988 -0.018033 12 1 0 2.994939 -1.245236 -1.424989 13 1 0 0.153752 -1.180084 1.825020 14 1 0 0.153818 1.180195 1.824976 15 6 0 -1.410968 -1.142115 -0.183252 16 6 0 -0.271073 -0.724599 -1.044689 17 6 0 -0.271058 0.724582 -1.044706 18 6 0 -1.410931 1.142143 -0.183267 19 1 0 -0.093241 -1.316710 -1.935340 20 1 0 -0.093214 1.316670 -1.935370 21 8 0 -1.814996 -2.242157 0.080934 22 8 0 -1.814923 2.242199 0.080914 23 8 0 -1.968822 0.000025 0.404504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430618 0.000000 3 C 2.516268 1.523850 0.000000 4 C 2.909985 2.550222 1.556639 0.000000 5 C 2.394457 2.686252 2.550226 1.523851 0.000000 6 C 1.372452 2.394457 2.909986 2.516268 1.430620 7 H 1.087596 2.190565 3.472432 3.991777 3.389420 8 H 2.166198 1.088456 2.214027 3.529113 3.770714 9 H 2.914112 2.130499 1.097161 2.186172 3.272511 10 H 3.412412 3.272509 2.186171 1.097161 2.130499 11 H 3.369196 3.770716 3.529115 2.214026 1.088456 12 H 2.144922 3.389420 3.991778 3.472432 2.190566 13 H 3.864944 3.317231 2.206879 1.093715 2.159569 14 H 3.420296 2.159566 1.093715 2.206880 3.317236 15 C 4.262130 3.750853 3.554387 3.012931 2.816483 16 C 3.043359 2.871966 3.214478 2.841998 2.086918 17 C 2.696881 2.086942 2.842002 3.214461 2.871949 18 C 3.876950 2.816511 3.012927 3.554342 3.750813 19 H 3.430025 3.640116 4.151757 3.624614 2.485252 20 H 2.854997 2.485263 3.624608 4.151742 3.640111 21 O 5.195053 4.807564 4.412305 3.533800 3.326604 22 O 4.564433 3.326622 3.533772 4.412243 4.807520 23 O 4.562677 3.631740 3.330495 3.330466 3.631698 6 7 8 9 10 6 C 0.000000 7 H 2.144922 0.000000 8 H 3.369196 2.492527 0.000000 9 H 3.412411 3.723701 2.558223 0.000000 10 H 2.914110 4.425625 4.205873 2.296990 0.000000 11 H 2.166199 4.277327 4.851949 4.205871 2.558215 12 H 1.087596 2.490305 4.277327 4.425623 3.723699 13 H 3.420297 4.951459 4.211647 2.911398 1.747770 14 H 3.864945 4.317306 2.507195 1.747771 2.911398 15 C 3.876934 5.162676 4.490298 4.623309 4.015950 16 C 2.696863 3.832948 3.671516 4.261780 3.851482 17 C 3.043364 3.329067 2.539426 3.851493 4.261766 18 C 4.262121 4.578736 3.013239 4.015956 4.623268 19 H 2.854974 4.044792 4.433137 5.141911 4.515567 20 H 3.430042 3.130914 2.622154 4.515570 5.141902 21 O 4.564416 6.129009 5.618498 5.412354 4.358072 22 O 5.195045 5.137852 3.132014 4.358058 5.412294 23 O 4.562661 5.434785 4.100644 4.365417 4.365384 11 12 13 14 15 11 H 0.000000 12 H 2.492527 0.000000 13 H 2.507200 4.317308 0.000000 14 H 4.211653 4.951461 2.360280 0.000000 15 C 3.013194 4.578707 2.546163 3.445963 0.000000 16 C 2.539403 3.329043 2.936524 3.470411 1.488540 17 C 3.671501 3.832953 3.470381 2.936525 2.350756 18 C 4.490253 5.162668 3.445894 2.546159 2.284257 19 H 2.622151 3.130881 3.770939 4.520570 2.199250 20 H 4.433138 4.044817 4.520543 3.770922 3.294240 21 O 3.131971 5.137813 2.836512 4.316295 1.201302 22 O 5.618449 6.129007 4.316203 2.836467 3.418559 23 O 4.100587 5.434763 2.813511 2.813564 1.400408 16 17 18 19 20 16 C 0.000000 17 C 1.449180 0.000000 18 C 2.350755 1.488539 0.000000 19 H 1.084195 2.234215 3.294241 0.000000 20 H 2.234217 1.084195 2.199251 2.633380 0.000000 21 O 2.440022 3.528789 3.418560 2.808248 4.437935 22 O 3.528788 2.440022 1.201302 4.437939 2.808254 23 O 2.346826 2.346827 1.400410 3.275129 3.275129 21 22 23 21 O 0.000000 22 O 4.484356 0.000000 23 O 2.270625 2.270626 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2115336 0.8731286 0.6673365 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 818.2713590132 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= 7.98D-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= 0.000132 0.000000 0.000077 Rot= 1.000000 0.000000 0.000006 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) = -612.688404732 A.U. after 13 cycles NFock= 13 Conv=0.58D-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=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= 2.26D-01 1.40D-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= 2.77D-02 4.92D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.77D-04 1.82D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.69D-07 6.60D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.50D-10 2.60D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.92D-13 1.11D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.56D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.001061852 -0.002899784 -0.002058515 2 6 -0.019464275 -0.005234413 -0.010183792 3 6 -0.000322319 -0.000197710 -0.001075896 4 6 -0.000322372 0.000197479 -0.001076034 5 6 -0.019463804 0.005234769 -0.010184262 6 6 0.001062131 0.002899702 -0.002058655 7 1 0.001115502 0.000117774 0.001089358 8 1 -0.000622030 -0.000324629 -0.000292150 9 1 0.000440992 0.000160458 -0.000793311 10 1 0.000440961 -0.000160542 -0.000793302 11 1 -0.000621942 0.000324638 -0.000292150 12 1 0.001115513 -0.000117767 0.001089358 13 1 0.000177237 0.000070752 0.000472733 14 1 0.000177251 -0.000070759 0.000472770 15 6 0.001931539 -0.000788891 0.001217498 16 6 0.017127972 -0.006173582 0.013646703 17 6 0.017128213 0.006173352 0.013646210 18 6 0.001931636 0.000788963 0.001217488 19 1 -0.000520020 0.000610609 0.000135512 20 1 -0.000520104 -0.000610647 0.000135473 21 8 -0.001012456 0.000231190 -0.000672768 22 8 -0.001012540 -0.000231042 -0.000672902 23 8 0.000171062 0.000000081 -0.002969367 ------------------------------------------------------------------- Cartesian Forces: Max 0.019464275 RMS 0.005541234 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 = 0.000001328 at pt 18 Maximum DWI gradient std dev = 0.005197740 at pt 16 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 1.39466 # 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 2.404718 0.683534 -0.705045 2 6 0 1.370249 1.338383 0.050987 3 6 0 1.097278 0.778149 1.444427 4 6 0 1.097235 -0.778106 1.444455 5 6 0 1.370178 -1.338410 0.051037 6 6 0 2.404684 -0.683643 -0.705017 7 1 0 3.007509 1.246855 -1.413611 8 1 0 1.303446 2.422733 -0.021267 9 1 0 1.880232 1.150327 2.116577 10 1 0 1.880167 -1.150302 2.116620 11 1 0 1.303329 -2.422761 -0.021168 12 1 0 3.007449 -1.247022 -1.413559 13 1 0 0.155588 -1.179330 1.830074 14 1 0 0.155654 1.179441 1.830031 15 6 0 -1.409200 -1.142809 -0.182119 16 6 0 -0.255607 -0.730067 -1.032199 17 6 0 -0.255591 0.730049 -1.032216 18 6 0 -1.409164 1.142836 -0.182134 19 1 0 -0.098217 -1.311039 -1.935048 20 1 0 -0.098191 1.310999 -1.935078 21 8 0 -1.815681 -2.241999 0.080477 22 8 0 -1.815609 2.242042 0.080457 23 8 0 -1.968747 0.000025 0.402452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438936 0.000000 3 C 2.517653 1.526449 0.000000 4 C 2.909682 2.548688 1.556255 0.000000 5 C 2.393781 2.676792 2.548692 1.526451 0.000000 6 C 1.367177 2.393780 2.909683 2.517653 1.438937 7 H 1.087545 2.198646 3.469444 3.989756 3.392586 8 H 2.169140 1.088807 2.212560 3.526505 3.762430 9 H 2.907668 2.135909 1.096959 2.187164 3.274206 10 H 3.405863 3.274203 2.187164 1.096959 2.135909 11 H 3.365979 3.762431 3.526507 2.212559 1.088807 12 H 2.142971 3.392586 3.989756 3.469445 2.198647 13 H 3.867257 3.313522 2.206180 1.093793 2.159979 14 H 3.425029 2.159977 1.093793 2.206181 3.313527 15 C 4.260862 3.733093 3.552206 3.010145 2.795991 16 C 3.030285 2.845203 3.199795 2.822464 2.046132 17 C 2.680755 2.046156 2.822469 3.199777 2.845187 18 C 3.876866 2.796019 3.010141 3.552161 3.733054 19 H 3.428689 3.622176 4.149067 3.624108 2.470114 20 H 2.858539 2.470126 3.624104 4.149054 3.622171 21 O 5.194955 4.792719 4.412141 3.533908 3.311652 22 O 4.566959 3.311670 3.533880 4.412079 4.792675 23 O 4.562995 3.614363 3.330420 3.330391 3.614321 6 7 8 9 10 6 C 0.000000 7 H 2.142971 0.000000 8 H 3.365979 2.495024 0.000000 9 H 3.405861 3.707060 2.553836 0.000000 10 H 2.907667 4.413592 4.203541 2.300630 0.000000 11 H 2.169140 4.278926 4.845495 4.203538 2.553827 12 H 1.087545 2.493877 4.278926 4.413589 3.707059 13 H 3.425030 4.953920 4.209502 2.912694 1.748463 14 H 3.867259 4.319587 2.508088 1.748464 2.912694 15 C 3.876851 5.170531 4.483014 4.621995 4.013003 16 C 2.680738 3.834270 3.659614 4.244111 3.827948 17 C 3.030289 3.325714 2.513522 3.827959 4.244097 18 C 4.260853 4.586323 3.003709 4.013010 4.621953 19 H 2.858516 4.057123 4.423603 5.136949 4.511746 20 H 3.428707 3.149828 2.619773 4.511749 5.136941 21 O 4.566942 6.137391 5.612400 5.414181 4.358552 22 O 5.194947 5.146368 3.125940 4.358539 5.414122 23 O 4.562980 5.442039 4.093446 4.367614 4.367581 11 12 13 14 15 11 H 0.000000 12 H 2.495023 0.000000 13 H 2.508092 4.319589 0.000000 14 H 4.209508 4.953922 2.358772 0.000000 15 C 3.003664 4.586294 2.549278 3.448240 0.000000 16 C 2.513500 3.325690 2.926350 3.465215 1.491230 17 C 3.659599 3.834275 3.465185 2.926352 2.358193 18 C 4.482970 5.170523 3.448172 2.549275 2.285645 19 H 2.619770 3.149795 3.775964 4.521367 2.195390 20 H 4.423604 4.057148 4.521340 3.775949 3.288279 21 O 3.125897 5.146330 2.841876 4.318954 1.201001 22 O 5.612352 6.137389 4.318862 2.841832 3.419258 23 O 4.093388 5.442017 2.818117 2.818170 1.400316 16 17 18 19 20 16 C 0.000000 17 C 1.460116 0.000000 18 C 2.358192 1.491229 0.000000 19 H 1.085098 2.237390 3.288281 0.000000 20 H 2.237391 1.085097 2.195392 2.622038 0.000000 21 O 2.440864 3.536247 3.419259 2.806904 4.431256 22 O 3.536246 2.440864 1.201001 4.431261 2.806910 23 O 2.350766 2.350768 1.400318 3.268283 3.268284 21 22 23 21 O 0.000000 22 O 4.484041 0.000000 23 O 2.270192 2.270192 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2146306 0.8760961 0.6685516 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 819.0893388572 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= 8.03D-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= 0.000151 0.000000 0.000100 Rot= 1.000000 0.000000 0.000013 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) = -612.692570715 A.U. after 12 cycles NFock= 12 Conv=0.83D-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= 2.25D-01 1.32D-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= 2.68D-02 5.17D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.71D-04 1.88D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.89D-07 6.33D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.59D-10 2.65D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.90D-13 1.07D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.74D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 0.001067235 -0.003162437 -0.002445053 2 6 -0.023117415 -0.006208371 -0.012245211 3 6 -0.000411687 -0.000245428 -0.001423097 4 6 -0.000411750 0.000245168 -0.001423263 5 6 -0.023116822 0.006208784 -0.012245752 6 6 0.001067541 0.003162340 -0.002445212 7 1 0.001345637 0.000171316 0.001358287 8 1 -0.000737509 -0.000389673 -0.000347185 9 1 0.000518298 0.000201191 -0.000963722 10 1 0.000518262 -0.000201289 -0.000963712 11 1 -0.000737409 0.000389685 -0.000347187 12 1 0.001345646 -0.000171306 0.001358285 13 1 0.000212205 0.000086264 0.000558581 14 1 0.000212219 -0.000086272 0.000558621 15 6 0.002357966 -0.000913469 0.001599680 16 6 0.020439886 -0.007234931 0.016392075 17 6 0.020440210 0.007234669 0.016391510 18 6 0.002358080 0.000913544 0.001599688 19 1 -0.000511380 0.000728348 0.000206624 20 1 -0.000511480 -0.000728394 0.000206580 21 8 -0.001194143 0.000312200 -0.000833329 22 8 -0.001194222 -0.000312035 -0.000833460 23 8 0.000060629 0.000000097 -0.003713748 ------------------------------------------------------------------- Cartesian Forces: Max 0.023117415 RMS 0.006607221 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 = 0.000002084 at pt 27 Maximum DWI gradient std dev = 0.004124524 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 1.67360 # 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 2.405427 0.681151 -0.706860 2 6 0 1.352760 1.333683 0.041682 3 6 0 1.096947 0.777954 1.443277 4 6 0 1.096904 -0.777910 1.443306 5 6 0 1.352689 -1.333710 0.041731 6 6 0 2.405394 -0.681260 -0.706832 7 1 0 3.020060 1.248861 -1.401539 8 1 0 1.296754 2.419427 -0.024437 9 1 0 1.885017 1.152215 2.107896 10 1 0 1.884952 -1.152191 2.107939 11 1 0 1.296638 -2.419455 -0.024337 12 1 0 3.020000 -1.249028 -1.401488 13 1 0 0.157455 -1.178567 1.835087 14 1 0 0.157521 1.178678 1.835044 15 6 0 -1.407377 -1.143484 -0.180855 16 6 0 -0.240126 -0.735438 -1.019641 17 6 0 -0.240110 0.735421 -1.019659 18 6 0 -1.407340 1.143512 -0.180870 19 1 0 -0.102227 -1.305084 -1.933940 20 1 0 -0.102202 1.305044 -1.933971 21 8 0 -1.816358 -2.241814 0.079993 22 8 0 -1.816286 2.241857 0.079973 23 8 0 -1.968754 0.000025 0.400292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447142 0.000000 3 C 2.518845 1.529296 0.000000 4 C 2.909348 2.547320 1.555864 0.000000 5 C 2.393388 2.667392 2.547324 1.529298 0.000000 6 C 1.362411 2.393388 2.909348 2.518845 1.447143 7 H 1.087496 2.206801 3.465992 3.987414 3.396001 8 H 2.171741 1.089197 2.211005 3.523801 3.754137 9 H 2.900962 2.141371 1.096743 2.188193 3.276009 10 H 3.399284 3.276006 2.188193 1.096743 2.141371 11 H 3.362887 3.754138 3.523804 2.211004 1.089197 12 H 2.141448 3.396001 3.987415 3.465992 2.206802 13 H 3.869550 3.310054 2.205478 1.093884 2.160736 14 H 3.429561 2.160734 1.093884 2.205479 3.310059 15 C 4.259512 3.715405 3.549840 3.007152 2.775553 16 C 3.017202 2.818680 3.184978 2.802777 2.005368 17 C 2.664517 2.005392 2.802782 3.184961 2.818663 18 C 3.876550 2.775581 3.007148 3.549796 3.715366 19 H 3.426249 3.603215 4.145198 3.622377 2.453748 20 H 2.860638 2.453760 3.622374 4.145184 3.603211 21 O 5.194837 4.777966 4.411903 3.533940 3.296814 22 O 4.569219 3.296831 3.533912 4.411841 4.777923 23 O 4.563242 3.597180 3.330393 3.330363 3.597138 6 7 8 9 10 6 C 0.000000 7 H 2.141447 0.000000 8 H 3.362886 2.497283 0.000000 9 H 3.399282 3.689688 2.549259 0.000000 10 H 2.900961 4.401132 4.201126 2.304407 0.000000 11 H 2.171741 4.280585 4.838882 4.201124 2.549250 12 H 1.087496 2.497888 4.280585 4.401129 3.689687 13 H 3.429562 4.956073 4.207302 2.914008 1.749111 14 H 3.869552 4.321403 2.508980 1.749111 2.914008 15 C 3.876534 5.178376 4.475615 4.620441 4.009749 16 C 2.664500 3.835636 3.647686 4.226223 3.804129 17 C 3.017206 3.322373 2.487629 3.804141 4.226209 18 C 4.259503 4.593801 2.994087 4.009756 4.620399 19 H 2.860614 4.068754 4.413087 5.130683 4.506556 20 H 3.426267 3.167832 2.616343 4.506561 5.130675 21 O 4.569203 6.145786 5.606206 5.415903 4.358846 22 O 5.194829 5.154722 3.119848 4.358834 5.415845 23 O 4.563227 5.449262 4.086251 4.369783 4.369750 11 12 13 14 15 11 H 0.000000 12 H 2.497282 0.000000 13 H 2.508984 4.321405 0.000000 14 H 4.207309 4.956075 2.357245 0.000000 15 C 2.994044 4.593772 2.552245 3.450390 0.000000 16 C 2.487607 3.322349 2.916146 3.459941 1.494167 17 C 3.647671 3.835641 3.459911 2.916148 2.365669 18 C 4.475571 5.178368 3.450322 2.552242 2.286996 19 H 2.616339 3.167799 3.780081 4.521259 2.191537 20 H 4.413088 4.068779 4.521233 3.780066 3.282101 21 O 3.119806 5.154684 2.847243 4.321594 1.200682 22 O 5.606158 6.145784 4.321502 2.847198 3.419908 23 O 4.086195 5.449240 2.822850 2.822903 1.400176 16 17 18 19 20 16 C 0.000000 17 C 1.470859 0.000000 18 C 2.365667 1.494166 0.000000 19 H 1.086027 2.240219 3.282103 0.000000 20 H 2.240221 1.086027 2.191539 2.610128 0.000000 21 O 2.441899 3.543688 3.419909 2.805644 4.424318 22 O 3.543687 2.441899 1.200682 4.424323 2.805650 23 O 2.354840 2.354842 1.400178 3.261269 3.261269 21 22 23 21 O 0.000000 22 O 4.483671 0.000000 23 O 2.269727 2.269727 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2177847 0.8790867 0.6697532 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 819.9340085559 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= 8.07D-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= 0.000170 0.000000 0.000122 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) = -612.697424672 A.U. after 12 cycles NFock= 12 Conv=0.84D-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= 2.24D-01 1.24D-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= 2.56D-02 5.38D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.64D-04 1.91D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.98D-07 6.30D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.75D-10 2.62D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.96D-13 9.99D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.52D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.000933546 -0.003240768 -0.002753253 2 6 -0.026219296 -0.007038403 -0.014103185 3 6 -0.000528137 -0.000286569 -0.001827881 4 6 -0.000528203 0.000286277 -0.001828066 5 6 -0.026218536 0.007038842 -0.014103751 6 6 0.000933870 0.003240665 -0.002753424 7 1 0.001541106 0.000227056 0.001624237 8 1 -0.000852725 -0.000451492 -0.000407362 9 1 0.000584517 0.000238946 -0.001131649 10 1 0.000584477 -0.000239057 -0.001131636 11 1 -0.000852613 0.000451505 -0.000407367 12 1 0.001541113 -0.000227042 0.001624233 13 1 0.000245970 0.000098554 0.000635051 14 1 0.000245984 -0.000098564 0.000635094 15 6 0.002812762 -0.001007611 0.002033359 16 6 0.023332640 -0.008032119 0.018866243 17 6 0.023333074 0.008031847 0.018865645 18 6 0.002812892 0.001007690 0.002033392 19 1 -0.000447790 0.000840979 0.000309206 20 1 -0.000447901 -0.000841033 0.000309159 21 8 -0.001352528 0.000407960 -0.001009548 22 8 -0.001352604 -0.000407777 -0.001009674 23 8 -0.000101619 0.000000115 -0.004468825 ------------------------------------------------------------------- Cartesian Forces: Max 0.026219296 RMS 0.007535006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002688 at pt 28 Maximum DWI gradient std dev = 0.003422467 at pt 24 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 = 0.27894 NET REACTION COORDINATE UP TO THIS POINT = 1.95254 # 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 2.405929 0.679032 -0.708645 2 6 0 1.335395 1.329017 0.032285 3 6 0 1.096570 0.777756 1.441981 4 6 0 1.096527 -0.777713 1.442009 5 6 0 1.335325 -1.329044 0.032334 6 6 0 2.405896 -0.679141 -0.708618 7 1 0 3.032588 1.251075 -1.388803 8 1 0 1.289928 2.416027 -0.027735 9 1 0 1.889735 1.154163 2.098908 10 1 0 1.889670 -1.154139 2.098951 11 1 0 1.289813 -2.416055 -0.027635 12 1 0 3.032528 -1.251242 -1.388752 13 1 0 0.159371 -1.177810 1.840092 14 1 0 0.159437 1.177921 1.840050 15 6 0 -1.405456 -1.144138 -0.179439 16 6 0 -0.224639 -0.740652 -1.006986 17 6 0 -0.224623 0.740634 -1.007005 18 6 0 -1.405419 1.144166 -0.179453 19 1 0 -0.105171 -1.298874 -1.931983 20 1 0 -0.105147 1.298833 -1.932015 21 8 0 -1.817030 -2.241600 0.079474 22 8 0 -1.816958 2.241642 0.079454 23 8 0 -1.968849 0.000025 0.398008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455164 0.000000 3 C 2.519794 1.532373 0.000000 4 C 2.908944 2.546113 1.555470 0.000000 5 C 2.393243 2.658061 2.546118 1.532375 0.000000 6 C 1.358173 2.393242 2.908945 2.519794 1.455165 7 H 1.087451 2.214956 3.462013 3.984697 3.399609 8 H 2.173994 1.089615 2.209385 3.521012 3.745828 9 H 2.893884 2.146811 1.096515 2.189256 3.277867 10 H 3.392586 3.277864 2.189255 1.096515 2.146811 11 H 3.359918 3.745829 3.521015 2.209384 1.089615 12 H 2.140357 3.399609 3.984697 3.462013 2.214957 13 H 3.871815 3.306869 2.204785 1.093988 2.161881 14 H 3.433870 2.161879 1.093988 2.204786 3.306875 15 C 4.258011 3.697782 3.547226 3.003877 2.755162 16 C 3.004063 2.792369 3.169952 2.782882 1.964658 17 C 2.648134 1.964682 2.782887 3.169935 2.792352 18 C 3.875922 2.755189 3.003873 3.547181 3.697743 19 H 3.422614 3.583210 4.140073 3.619324 2.436079 20 H 2.861169 2.436092 3.619322 4.140060 3.583206 21 O 5.194671 4.763330 4.411576 3.533876 3.282122 22 O 4.571173 3.282139 3.533849 4.411514 4.763288 23 O 4.563377 3.580224 3.330396 3.330367 3.580183 6 7 8 9 10 6 C 0.000000 7 H 2.140357 0.000000 8 H 3.359918 2.499297 0.000000 9 H 3.392584 3.671463 2.544539 0.000000 10 H 2.893883 4.388137 4.198639 2.308302 0.000000 11 H 2.173994 4.282275 4.832082 4.198636 2.544530 12 H 1.087451 2.502317 4.282275 4.388134 3.671461 13 H 3.433871 4.957885 4.205069 2.915346 1.749715 14 H 3.871817 4.322712 2.509888 1.749715 2.915346 15 C 3.875907 5.186120 4.467984 4.618585 4.006122 16 C 2.648117 3.836963 3.635584 4.208026 3.779963 17 C 3.004068 3.318997 2.461661 3.779975 4.208012 18 C 4.258003 4.601072 2.984216 4.006129 4.618544 19 H 2.861144 4.079560 4.401472 5.122999 4.499863 20 H 3.422633 3.184767 2.611635 4.499869 5.122993 21 O 4.571156 6.154137 5.599836 5.417511 4.358954 22 O 5.194663 5.162858 3.113622 4.358942 5.417452 23 O 4.563363 5.456390 4.078964 4.371929 4.371895 11 12 13 14 15 11 H 0.000000 12 H 2.499296 0.000000 13 H 2.509892 4.322714 0.000000 14 H 4.205076 4.957887 2.355731 0.000000 15 C 2.984174 4.601044 2.555058 3.452417 0.000000 16 C 2.461639 3.318973 2.905930 3.454570 1.497319 17 C 3.635570 3.836969 3.454540 2.905932 2.373099 18 C 4.467941 5.186112 3.452348 2.555055 2.288304 19 H 2.611631 3.184732 3.783278 4.520261 2.187715 20 H 4.401473 4.079585 4.520235 3.783265 3.275734 21 O 3.113580 5.162820 2.852645 4.324254 1.200354 22 O 5.599789 6.154135 4.324162 2.852601 3.420507 23 O 4.078909 5.456368 2.827759 2.827812 1.399988 16 17 18 19 20 16 C 0.000000 17 C 1.481287 0.000000 18 C 2.373098 1.497318 0.000000 19 H 1.086970 2.242643 3.275737 0.000000 20 H 2.242645 1.086970 2.187716 2.597707 0.000000 21 O 2.443143 3.551045 3.420508 2.804488 4.417159 22 O 3.551044 2.443143 1.200354 4.417165 2.804495 23 O 2.359000 2.359002 1.399990 3.254120 3.254119 21 22 23 21 O 0.000000 22 O 4.483242 0.000000 23 O 2.269228 2.269228 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2210172 0.8821186 0.6709495 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 820.8140594060 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= 8.10D-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= 0.000188 0.000000 0.000142 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) = -612.702861517 A.U. after 12 cycles NFock= 12 Conv=0.37D-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= 2.23D-01 1.14D-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= 2.45D-02 5.57D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.57D-04 1.90D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.97D-07 6.35D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.64D-10 2.49D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.01D-13 9.04D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.59D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.000657488 -0.003154309 -0.002970548 2 6 -0.028640031 -0.007687963 -0.015676604 3 6 -0.000668256 -0.000317332 -0.002282912 4 6 -0.000668319 0.000317004 -0.002283102 5 6 -0.028639059 0.007688388 -0.015677139 6 6 0.000657825 0.003154209 -0.002970721 7 1 0.001692754 0.000280992 0.001877628 8 1 -0.000966429 -0.000507106 -0.000472914 9 1 0.000638735 0.000271311 -0.001292523 10 1 0.000638691 -0.000271433 -0.001292506 11 1 -0.000966306 0.000507120 -0.000472921 12 1 0.001692760 -0.000280973 0.001877622 13 1 0.000278351 0.000106398 0.000700421 14 1 0.000278364 -0.000106411 0.000700466 15 6 0.003296410 -0.001068420 0.002505149 16 6 0.025682289 -0.008518754 0.020984379 17 6 0.025682860 0.008518497 0.020983797 18 6 0.003296554 0.001068504 0.002505211 19 1 -0.000335073 0.000942275 0.000435805 20 1 -0.000335190 -0.000942335 0.000435760 21 8 -0.001483836 0.000514041 -0.001198748 22 8 -0.001483909 -0.000513839 -0.001198869 23 8 -0.000306672 0.000000135 -0.005216733 ------------------------------------------------------------------- Cartesian Forces: Max 0.028640031 RMS 0.008288639 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 = 0.000003167 at pt 28 Maximum DWI gradient std dev = 0.002938737 at pt 24 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 = 0.27894 NET REACTION COORDINATE UP TO THIS POINT = 2.23147 # 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 2.406191 0.677173 -0.710390 2 6 0 1.318187 1.324394 0.022800 3 6 0 1.096137 0.777560 1.440509 4 6 0 1.096094 -0.777518 1.440537 5 6 0 1.318117 -1.324420 0.022848 6 6 0 2.406158 -0.677282 -0.710363 7 1 0 3.045043 1.253484 -1.375367 8 1 0 1.282865 2.412529 -0.031243 9 1 0 1.894415 1.156156 2.089542 10 1 0 1.894349 -1.156134 2.089585 11 1 0 1.282751 -2.412557 -0.031143 12 1 0 3.044983 -1.253651 -1.375316 13 1 0 0.161355 -1.177077 1.845117 14 1 0 0.161421 1.177187 1.845074 15 6 0 -1.403398 -1.144768 -0.177849 16 6 0 -0.209162 -0.745657 -0.994208 17 6 0 -0.209145 0.745639 -0.994227 18 6 0 -1.403361 1.144796 -0.177863 19 1 0 -0.106986 -1.292431 -1.929164 20 1 0 -0.106962 1.292390 -1.929196 21 8 0 -1.817700 -2.241352 0.078910 22 8 0 -1.817628 2.241395 0.078889 23 8 0 -1.969032 0.000025 0.395578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462947 0.000000 3 C 2.520454 1.535654 0.000000 4 C 2.908430 2.545061 1.555078 0.000000 5 C 2.393307 2.648814 2.545066 1.535656 0.000000 6 C 1.354455 2.393306 2.908431 2.520454 1.462949 7 H 1.087410 2.223046 3.457441 3.981543 3.403361 8 H 2.175905 1.090049 2.207723 3.518155 3.737507 9 H 2.886341 2.152154 1.096279 2.190347 3.279726 10 H 3.385685 3.279723 2.190346 1.096278 2.152154 11 H 3.357071 3.737508 3.518158 2.207722 1.090049 12 H 2.139687 3.403361 3.981544 3.457441 2.223047 13 H 3.874035 3.304005 2.204117 1.094106 2.163440 14 H 3.437936 2.163437 1.094106 2.204118 3.304012 15 C 4.256293 3.680223 3.544306 3.000251 2.734812 16 C 2.990831 2.766263 3.154654 2.762733 1.924046 17 C 2.631584 1.924070 2.762738 3.154637 2.766246 18 C 3.874912 2.734839 3.000247 3.544261 3.680185 19 H 3.417719 3.562170 4.133650 3.614889 2.417084 20 H 2.860055 2.417098 3.614887 4.133638 3.562166 21 O 5.194423 4.748840 4.411149 3.533700 3.267607 22 O 4.572788 3.267624 3.533673 4.411087 4.748797 23 O 4.563362 3.563527 3.330421 3.330392 3.563487 6 7 8 9 10 6 C 0.000000 7 H 2.139687 0.000000 8 H 3.357071 2.501066 0.000000 9 H 3.385683 3.652262 2.539723 0.000000 10 H 2.886340 4.374500 4.196091 2.312290 0.000000 11 H 2.175905 4.283978 4.825086 4.196088 2.539713 12 H 1.087410 2.507134 4.283978 4.374496 3.652261 13 H 3.437937 4.959314 4.202830 2.916713 1.750278 14 H 3.874037 4.323464 2.510831 1.750279 2.916713 15 C 3.874897 5.193678 4.460030 4.616371 4.002065 16 C 2.631566 3.838189 3.623201 4.189445 3.755401 17 C 2.990835 3.315557 2.435561 3.755413 4.189431 18 C 4.256285 4.608051 2.973963 4.002073 4.616330 19 H 2.860030 4.089457 4.388681 5.113823 4.491577 20 H 3.417738 3.200528 2.605486 4.491584 5.113817 21 O 4.572772 6.162392 5.593232 5.418995 4.358879 22 O 5.194416 5.170725 3.107164 4.358868 5.418937 23 O 4.563348 5.463365 4.071509 4.374057 4.374024 11 12 13 14 15 11 H 0.000000 12 H 2.501065 0.000000 13 H 2.510835 4.323466 0.000000 14 H 4.202837 4.959316 2.354264 0.000000 15 C 2.973921 4.608023 2.557711 3.454324 0.000000 16 C 2.435540 3.315533 2.895716 3.449085 1.500643 17 C 3.623187 3.838195 3.449055 2.895719 2.380410 18 C 4.459987 5.193670 3.454255 2.557708 2.289565 19 H 2.605481 3.200493 3.785566 4.518399 2.183940 20 H 4.388683 4.089482 4.518373 3.785554 3.269205 21 O 3.107124 5.170688 2.858116 4.326970 1.200028 22 O 5.593185 6.162389 4.326879 2.858073 3.421053 23 O 4.071454 5.463343 2.832893 2.832946 1.399755 16 17 18 19 20 16 C 0.000000 17 C 1.491296 0.000000 18 C 2.380408 1.500642 0.000000 19 H 1.087908 2.244610 3.269208 0.000000 20 H 2.244612 1.087908 2.183941 2.584821 0.000000 21 O 2.444602 3.558257 3.421054 2.803454 4.409812 22 O 3.558255 2.444602 1.200028 4.409819 2.803461 23 O 2.363195 2.363198 1.399757 3.246858 3.246858 21 22 23 21 O 0.000000 22 O 4.482748 0.000000 23 O 2.268690 2.268690 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2243467 0.8852077 0.6721473 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 821.7373224018 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= 8.11D-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= 0.000205 0.000000 0.000160 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) = -612.708754927 A.U. after 12 cycles NFock= 12 Conv=0.36D-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= 2.22D-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= 2.33D-02 5.72D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.52D-04 1.85D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.88D-07 6.69D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.47D-10 2.26D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.95D-13 8.36D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.60D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 0.000252496 -0.002935952 -0.003094276 2 6 -0.030287661 -0.008126202 -0.016889136 3 6 -0.000822048 -0.000334878 -0.002773832 4 6 -0.000822100 0.000334513 -0.002774014 5 6 -0.030286438 0.008126573 -0.016889580 6 6 0.000252847 0.002935864 -0.003094443 7 1 0.001795084 0.000329328 0.002109811 8 1 -0.001075340 -0.000552833 -0.000542242 9 1 0.000680426 0.000296033 -0.001440929 10 1 0.000680380 -0.000296161 -0.001440903 11 1 -0.001075206 0.000552844 -0.000542250 12 1 0.001795089 -0.000329302 0.002109805 13 1 0.000309251 0.000108984 0.000752129 14 1 0.000309264 -0.000109002 0.000752175 15 6 0.003800927 -0.001095922 0.002998380 16 6 0.027384432 -0.008676397 0.022671799 17 6 0.027385167 0.008676183 0.022671284 18 6 0.003801083 0.001096012 0.002998475 19 1 -0.000184006 0.001027197 0.000575886 20 1 -0.000184124 -0.001027261 0.000575848 21 8 -0.001583866 0.000625646 -0.001396671 22 8 -0.001583938 -0.000625423 -0.001396786 23 8 -0.000541718 0.000000157 -0.005940527 ------------------------------------------------------------------- Cartesian Forces: Max 0.030287661 RMS 0.008840092 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 = 0.000003570 at pt 19 Maximum DWI gradient std dev = 0.002605229 at pt 25 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 2.51041 # 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 2.406182 0.675562 -0.712089 2 6 0 1.301165 1.319825 0.013236 3 6 0 1.095640 0.777369 1.438835 4 6 0 1.095597 -0.777326 1.438863 5 6 0 1.301096 -1.319851 0.013284 6 6 0 2.406150 -0.675671 -0.712061 7 1 0 3.057391 1.256073 -1.361178 8 1 0 1.275476 2.408940 -0.035030 9 1 0 1.899088 1.158180 2.079732 10 1 0 1.899022 -1.158159 2.079776 11 1 0 1.275363 -2.408968 -0.034930 12 1 0 3.057330 -1.256240 -1.361126 13 1 0 0.163432 -1.176383 1.850177 14 1 0 0.163499 1.176494 1.850135 15 6 0 -1.401164 -1.145374 -0.176065 16 6 0 -0.193721 -0.750410 -0.981283 17 6 0 -0.193704 0.750393 -0.981302 18 6 0 -1.401128 1.145402 -0.176079 19 1 0 -0.107642 -1.285769 -1.925486 20 1 0 -0.107619 1.285727 -1.925518 21 8 0 -1.818370 -2.241071 0.078290 22 8 0 -1.818297 2.241114 0.078270 23 8 0 -1.969308 0.000025 0.392980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470454 0.000000 3 C 2.520785 1.539100 0.000000 4 C 2.907767 2.544153 1.554696 0.000000 5 C 2.393544 2.639675 2.544158 1.539103 0.000000 6 C 1.351232 2.393543 2.907768 2.520785 1.470455 7 H 1.087374 2.231010 3.452201 3.977886 3.407213 8 H 2.177500 1.090488 2.206047 3.515254 3.729192 9 H 2.878251 2.157324 1.096036 2.191460 3.281530 10 H 3.378498 3.281527 2.191460 1.096036 2.157324 11 H 3.354343 3.729193 3.515257 2.206046 1.090488 12 H 2.139416 3.407213 3.977886 3.452202 2.231011 13 H 3.876188 3.301491 2.203489 1.094238 2.165419 14 H 3.441737 2.165416 1.094238 2.203490 3.301497 15 C 4.254294 3.662734 3.541027 2.996209 2.714499 16 C 2.977475 2.740369 3.139034 2.742293 1.883588 17 C 2.614858 1.883611 2.742298 3.139016 2.740353 18 C 3.873456 2.714525 2.996205 3.540982 3.662696 19 H 3.411519 3.540126 4.125904 3.609036 2.396776 20 H 2.857256 2.396790 3.609035 4.125891 3.540123 21 O 5.194062 4.734522 4.410614 3.533399 3.253296 22 O 4.574041 3.253313 3.533372 4.410553 4.734480 23 O 4.563161 3.547121 3.330463 3.330434 3.547081 6 7 8 9 10 6 C 0.000000 7 H 2.139416 0.000000 8 H 3.354343 2.502597 0.000000 9 H 3.378496 3.631957 2.534859 0.000000 10 H 2.878251 4.360102 4.193496 2.316339 0.000000 11 H 2.177499 4.285683 4.817909 4.193492 2.534849 12 H 1.087374 2.512312 4.285683 4.360098 3.631956 13 H 3.441738 4.960306 4.200618 2.918113 1.750806 14 H 3.876190 4.323595 2.511825 1.750806 2.918112 15 C 3.873442 5.200976 4.451679 4.613746 3.997526 16 C 2.614841 3.839273 3.610462 4.170417 3.730404 17 C 2.977479 3.312043 2.409295 3.730415 4.170404 18 C 4.254285 4.614660 2.963213 3.997533 4.613704 19 H 2.857231 4.098394 4.374668 5.103099 4.481641 20 H 3.411538 3.215066 2.597789 4.481648 5.103094 21 O 4.574024 6.170504 5.586352 5.420348 4.358629 22 O 5.194055 5.178286 3.100393 4.358618 5.420290 23 O 4.563147 5.470140 4.063827 4.376180 4.376146 11 12 13 14 15 11 H 0.000000 12 H 2.502596 0.000000 13 H 2.511830 4.323598 0.000000 14 H 4.200625 4.960308 2.352877 0.000000 15 C 2.963172 4.614633 2.560192 3.456114 0.000000 16 C 2.409275 3.312020 2.885512 3.443471 1.504092 17 C 3.610448 3.839279 3.443441 2.885514 2.387530 18 C 4.451637 5.200968 3.456045 2.560189 2.290776 19 H 2.597784 3.215031 3.786962 4.515703 2.180226 20 H 4.374670 4.098419 4.515676 3.786951 3.262529 21 O 3.100354 5.178249 2.863683 4.329779 1.199712 22 O 5.586306 6.170501 4.329687 2.863640 3.421547 23 O 4.063773 5.470118 2.838300 2.838353 1.399478 16 17 18 19 20 16 C 0.000000 17 C 1.500803 0.000000 18 C 2.387528 1.504091 0.000000 19 H 1.088824 2.246073 3.262533 0.000000 20 H 2.246074 1.088824 2.180227 2.571496 0.000000 21 O 2.446272 3.565267 3.421548 2.802554 4.402297 22 O 3.565265 2.446272 1.199712 4.402304 2.802561 23 O 2.367375 2.367377 1.399480 3.239499 3.239498 21 22 23 21 O 0.000000 22 O 4.482184 0.000000 23 O 2.268110 2.268110 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2277898 0.8883684 0.6733526 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 822.7110627941 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= 8.11D-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= 0.000221 0.000000 0.000177 Rot= 1.000000 0.000000 0.000035 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) = -612.714961406 A.U. after 11 cycles NFock= 11 Conv=0.94D-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= 2.21D-01 9.30D-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= 2.22D-02 5.85D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.47D-04 1.78D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.74D-07 7.02D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.41D-10 2.33D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.75D-13 8.78D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.50D-16 2.52D-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 -0.000255560 -0.002623592 -0.003127154 2 6 -0.031093421 -0.008326749 -0.017667130 3 6 -0.000974638 -0.000337303 -0.003281899 4 6 -0.000974670 0.000336897 -0.003282054 5 6 -0.031091917 0.008327027 -0.017667427 6 6 -0.000255188 0.002623523 -0.003127306 7 1 0.001845472 0.000368560 0.002312846 8 1 -0.001174416 -0.000584799 -0.000611948 9 1 0.000709020 0.000311069 -0.001570482 10 1 0.000708973 -0.000311202 -0.001570444 11 1 -0.001174270 0.000584805 -0.000611956 12 1 0.001845479 -0.000368525 0.002312837 13 1 0.000338183 0.000105933 0.000786856 14 1 0.000338195 -0.000105957 0.000786904 15 6 0.004310798 -0.001092241 0.003493004 16 6 0.028346420 -0.008505293 0.023857777 17 6 0.028347339 0.008505146 0.023857381 18 6 0.004310967 0.001092340 0.003493134 19 1 -0.000008818 0.001092113 0.000717294 20 1 -0.000008931 -0.001092178 0.000717268 21 8 -0.001648088 0.000737644 -0.001597423 22 8 -0.001648162 -0.000737397 -0.001597531 23 8 -0.000792770 0.000000179 -0.006622547 ------------------------------------------------------------------- Cartesian Forces: Max 0.031093421 RMS 0.009165773 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 = 0.000003954 at pt 19 Maximum DWI gradient std dev = 0.002389423 at pt 25 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 2.78934 # 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 2.405876 0.674180 -0.713738 2 6 0 1.284360 1.315326 0.003615 3 6 0 1.095078 0.777185 1.436928 4 6 0 1.095035 -0.777143 1.436956 5 6 0 1.284292 -1.315352 0.003663 6 6 0 2.405844 -0.674289 -0.713711 7 1 0 3.069615 1.258829 -1.346154 8 1 0 1.267686 2.405278 -0.039158 9 1 0 1.903786 1.160215 2.069412 10 1 0 1.903720 -1.160195 2.069455 11 1 0 1.267574 -2.405306 -0.039059 12 1 0 3.069555 -1.258995 -1.346103 13 1 0 0.165631 -1.175747 1.855279 14 1 0 0.165697 1.175857 1.855237 15 6 0 -1.398715 -1.145956 -0.174062 16 6 0 -0.178350 -0.754874 -0.968187 17 6 0 -0.178332 0.754856 -0.968206 18 6 0 -1.398678 1.145984 -0.174076 19 1 0 -0.107134 -1.278885 -1.920963 20 1 0 -0.107112 1.278843 -1.920996 21 8 0 -1.819041 -2.240751 0.077606 22 8 0 -1.818969 2.240794 0.077586 23 8 0 -1.969680 0.000026 0.390181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477654 0.000000 3 C 2.520747 1.542664 0.000000 4 C 2.906910 2.543372 1.554328 0.000000 5 C 2.393920 2.630679 2.543377 1.542666 0.000000 6 C 1.348468 2.393919 2.906911 2.520747 1.477655 7 H 1.087342 2.238795 3.446204 3.973644 3.411127 8 H 2.178815 1.090918 2.204384 3.512339 3.720914 9 H 2.869538 2.162236 1.095790 2.192587 3.283219 10 H 3.370942 3.283216 2.192586 1.095790 2.162236 11 H 3.351739 3.720914 3.512341 2.204383 1.090918 12 H 2.139514 3.411127 3.973645 3.446205 2.238795 13 H 3.878243 3.299342 2.202914 1.094381 2.167804 14 H 3.445245 2.167802 1.094381 2.202915 3.299350 15 C 4.251947 3.645322 3.537339 2.991687 2.694218 16 C 2.963977 2.714709 3.123044 2.721529 1.843353 17 C 2.597960 1.843375 2.721533 3.123026 2.714694 18 C 3.871495 2.694243 2.991683 3.537294 3.645284 19 H 3.403979 3.517128 4.116816 3.601747 2.375201 20 H 2.852753 2.375216 3.601746 4.116804 3.517125 21 O 5.193550 4.720408 4.409964 3.532962 3.239214 22 O 4.574908 3.239230 3.532935 4.409903 4.720367 23 O 4.562742 3.531038 3.330526 3.330497 3.530999 6 7 8 9 10 6 C 0.000000 7 H 2.139514 0.000000 8 H 3.351739 2.503903 0.000000 9 H 3.370940 3.610397 2.529994 0.000000 10 H 2.869538 4.344809 4.190869 2.320410 0.000000 11 H 2.178815 4.287392 4.810584 4.190865 2.529983 12 H 1.087342 2.517824 4.287392 4.344805 3.610397 13 H 3.445246 4.960791 4.198470 2.919547 1.751304 14 H 3.878246 4.323023 2.512884 1.751305 2.919546 15 C 3.871480 5.207952 4.442877 4.610652 3.992449 16 C 2.597943 3.840199 3.597315 4.150887 3.704939 17 C 2.963982 3.308473 2.382854 3.704950 4.150873 18 C 4.251939 4.620838 2.951868 3.992457 4.610610 19 H 2.852727 4.106353 4.359401 5.090786 4.470018 20 H 3.403999 3.228380 2.588482 4.470026 5.090781 21 O 4.574892 6.178439 5.579167 5.421559 4.358212 22 O 5.193544 5.185512 3.093238 4.358202 5.421502 23 O 4.562728 5.476672 4.055874 4.378310 4.378277 11 12 13 14 15 11 H 0.000000 12 H 2.503902 0.000000 13 H 2.512888 4.323025 0.000000 14 H 4.198478 4.960793 2.351604 0.000000 15 C 2.951828 4.620811 2.562477 3.457782 0.000000 16 C 2.382835 3.308450 2.875311 3.437705 1.507605 17 C 3.597302 3.840204 3.437674 2.875314 2.394386 18 C 4.442835 5.207944 3.457712 2.562474 2.291939 19 H 2.588476 3.228345 3.787485 4.512193 2.176584 20 H 4.359404 4.106378 4.512167 3.787475 3.255713 21 O 3.093199 5.185475 2.869369 4.332709 1.199411 22 O 5.579121 6.178436 4.332618 2.869326 3.421989 23 O 4.055820 5.476651 2.844030 2.844083 1.399158 16 17 18 19 20 16 C 0.000000 17 C 1.509729 0.000000 18 C 2.394384 1.507604 0.000000 19 H 1.089698 2.246980 3.255717 0.000000 20 H 2.246981 1.089698 2.176585 2.557728 0.000000 21 O 2.448138 3.572017 3.421990 2.801801 4.394616 22 O 3.572015 2.448138 1.199411 4.394624 2.801808 23 O 2.371476 2.371479 1.399160 3.232039 3.232038 21 22 23 21 O 0.000000 22 O 4.481545 0.000000 23 O 2.267482 2.267482 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2313636 0.8916149 0.6745709 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 823.7424961952 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= 0.000237 0.000000 0.000193 Rot= 1.000000 0.000000 0.000039 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) = -612.721321933 A.U. after 11 cycles NFock= 11 Conv=0.84D-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= 2.21D-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= 2.18D-02 5.94D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.42D-04 1.78D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.57D-07 7.10D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.28D-10 2.39D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.42D-13 8.81D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.25D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000832280 -0.002252759 -0.003074162 2 6 -0.030997176 -0.008264849 -0.017935826 3 6 -0.001108614 -0.000324220 -0.003785274 4 6 -0.001108618 0.000323773 -0.003785385 5 6 -0.030995375 0.008264997 -0.017935927 6 6 -0.000831875 0.002252715 -0.003074290 7 1 0.001843192 0.000395389 0.002478925 8 1 -0.001256923 -0.000599116 -0.000677066 9 1 0.000723514 0.000314515 -0.001673883 10 1 0.000723466 -0.000314650 -0.001673831 11 1 -0.001256765 0.000599115 -0.000677071 12 1 0.001843202 -0.000395345 0.002478916 13 1 0.000364096 0.000097218 0.000800549 14 1 0.000364108 -0.000097250 0.000800598 15 6 0.004801901 -0.001059826 0.003966565 16 6 0.028481309 -0.008016722 0.024468864 17 6 0.028482420 0.008016664 0.024468630 18 6 0.004802088 0.001059938 0.003966732 19 1 0.000173743 0.001134438 0.000846858 20 1 0.000173641 -0.001134500 0.000846848 21 8 -0.001671407 0.000844278 -0.001793636 22 8 -0.001671486 -0.000844006 -0.001793737 23 8 -0.001046160 0.000000201 -0.007243396 ------------------------------------------------------------------- Cartesian Forces: Max 0.030997176 RMS 0.009243276 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 = 0.000004361 at pt 19 Maximum DWI gradient std dev = 0.002304522 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 3.06827 # 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 2.405244 0.673006 -0.715339 2 6 0 1.267809 1.310922 -0.006033 3 6 0 1.094451 0.777012 1.434751 4 6 0 1.094408 -0.776970 1.434778 5 6 0 1.267743 -1.310948 -0.005985 6 6 0 2.405211 -0.673115 -0.715312 7 1 0 3.081724 1.261740 -1.330172 8 1 0 1.259421 2.401569 -0.043684 9 1 0 1.908545 1.162238 2.058505 10 1 0 1.908478 -1.162218 2.058549 11 1 0 1.259310 -2.401596 -0.043584 12 1 0 3.081664 -1.261906 -1.330121 13 1 0 0.167983 -1.175185 1.860412 14 1 0 0.168049 1.175295 1.860371 15 6 0 -1.396006 -1.146514 -0.171807 16 6 0 -0.163095 -0.759008 -0.954895 17 6 0 -0.163077 0.758990 -0.954914 18 6 0 -1.395970 1.146542 -0.171821 19 1 0 -0.105481 -1.271757 -1.915618 20 1 0 -0.105460 1.271714 -1.915651 21 8 0 -1.819714 -2.240389 0.076842 22 8 0 -1.819642 2.240432 0.076822 23 8 0 -1.970155 0.000026 0.387138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484523 0.000000 3 C 2.520293 1.546276 0.000000 4 C 2.905809 2.542695 1.553982 0.000000 5 C 2.394403 2.621871 2.542701 1.546279 0.000000 6 C 1.346122 2.394403 2.905810 2.520293 1.484523 7 H 1.087315 2.246341 3.439333 3.968717 3.415073 8 H 2.179899 1.091328 2.202763 3.509443 3.712718 9 H 2.860117 2.166787 1.095544 2.193714 3.284722 10 H 3.362927 3.284719 2.193713 1.095544 2.166787 11 H 3.349269 3.712718 3.509445 2.202762 1.091328 12 H 2.139950 3.415073 3.968717 3.439334 2.246342 13 H 3.880160 3.297570 2.202409 1.094533 2.170563 14 H 3.448422 2.170560 1.094533 2.202410 3.297577 15 C 4.249186 3.628001 3.533180 2.986611 2.673966 16 C 2.950325 2.689319 3.106636 2.700403 1.803432 17 C 2.580902 1.803452 2.700407 3.106618 2.689304 18 C 3.868962 2.673991 2.986607 3.533135 3.627964 19 H 3.395072 3.493233 4.106369 3.593008 2.352441 20 H 2.846547 2.352455 3.593008 4.106357 3.493230 21 O 5.192850 4.706536 4.409193 3.532378 3.225385 22 O 4.575368 3.225400 3.532351 4.409132 4.706496 23 O 4.562069 3.515316 3.330617 3.330588 3.515278 6 7 8 9 10 6 C 0.000000 7 H 2.139950 0.000000 8 H 3.349269 2.505005 0.000000 9 H 3.362924 3.587392 2.525173 0.000000 10 H 2.860117 4.328453 4.188225 2.324455 0.000000 11 H 2.179898 4.289118 4.803165 4.188221 2.525162 12 H 1.087315 2.523646 4.289119 4.328449 3.587393 13 H 3.448423 4.960677 4.196425 2.921017 1.751785 14 H 3.880162 4.321636 2.514013 1.751786 2.921016 15 C 3.868948 5.214553 4.433577 4.607026 3.986773 16 C 2.580887 3.840977 3.583728 4.130794 3.678973 17 C 2.950329 3.304891 2.356248 3.678984 4.130780 18 C 4.249178 4.626531 2.939831 3.986780 4.606984 19 H 2.846521 4.113348 4.342858 5.076838 4.456685 20 H 3.395092 3.240529 2.577544 4.456693 5.076833 21 O 4.575352 6.186169 5.571657 5.422616 4.357641 22 O 5.192843 5.192384 3.085630 4.357631 5.422559 23 O 4.562055 5.482933 4.047614 4.380470 4.380436 11 12 13 14 15 11 H 0.000000 12 H 2.505004 0.000000 13 H 2.514017 4.321639 0.000000 14 H 4.196433 4.960679 2.350480 0.000000 15 C 2.939792 4.626504 2.564527 3.459309 0.000000 16 C 2.356230 3.304869 2.865095 3.431750 1.511111 17 C 3.583715 3.840982 3.431719 2.865098 2.400900 18 C 4.433536 5.214546 3.459239 2.564525 2.293057 19 H 2.577538 3.240493 3.787152 4.507879 2.173021 20 H 4.342861 4.113373 4.507853 3.787142 3.248743 21 O 3.085592 5.192348 2.875191 4.335790 1.199131 22 O 5.571613 6.186167 4.335699 2.875149 3.422380 23 O 4.047561 5.482912 2.850139 2.850191 1.398792 16 17 18 19 20 16 C 0.000000 17 C 1.517998 0.000000 18 C 2.400897 1.511111 0.000000 19 H 1.090514 2.247265 3.248747 0.000000 20 H 2.247267 1.090514 2.173022 2.543471 0.000000 21 O 2.450175 3.578441 3.422382 2.801204 4.386749 22 O 3.578439 2.450175 1.199131 4.386757 2.801210 23 O 2.375426 2.375429 1.398794 3.224458 3.224456 21 22 23 21 O 0.000000 22 O 4.480821 0.000000 23 O 2.266798 2.266798 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2350875 0.8949624 0.6758072 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 824.8393964388 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= 8.04D-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= 0.000252 0.000000 0.000209 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) = -612.727661804 A.U. after 12 cycles NFock= 12 Conv=0.31D-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= 2.20D-01 8.00D-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= 2.14D-02 6.00D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.36D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.39D-07 7.08D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.11D-10 2.40D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.03D-13 8.54D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.85D-16 2.30D-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 -0.001437599 -0.001853410 -0.002940017 2 6 -0.029937926 -0.007915600 -0.017619175 3 6 -0.001205772 -0.000296882 -0.004259133 4 6 -0.001205738 0.000296392 -0.004259183 5 6 -0.029935833 0.007915588 -0.017619049 6 6 -0.001437151 0.001853399 -0.002940113 7 1 0.001788464 0.000406553 0.002599502 8 1 -0.001314157 -0.000591638 -0.000731071 9 1 0.000722472 0.000304523 -0.001742427 10 1 0.000722424 -0.000304655 -0.001742359 11 1 -0.001313985 0.000591627 -0.000731069 12 1 0.001788481 -0.000406498 0.002599492 13 1 0.000385525 0.000083017 0.000788979 14 1 0.000385538 -0.000083058 0.000789031 15 6 0.005240181 -0.001001162 0.004393778 16 6 0.027704503 -0.007227929 0.024424898 17 6 0.027705793 0.007227974 0.024424857 18 6 0.005240391 0.001001294 0.004393983 19 1 0.000344856 0.001152060 0.000951057 20 1 0.000344770 -0.001152114 0.000951067 21 8 -0.001647549 0.000939807 -0.001976443 22 8 -0.001647635 -0.000939508 -0.001976535 23 8 -0.001290052 0.000000223 -0.007780069 ------------------------------------------------------------------- Cartesian Forces: Max 0.029937926 RMS 0.009049636 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= -0.0000621060 Current lowest Hessian eigenvalue = 0.0002669631 Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004813 at pt 19 Maximum DWI gradient std dev = 0.002331179 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 3.34720 # 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 2.404248 0.672020 -0.716895 2 6 0 1.251562 1.306647 -0.015661 3 6 0 1.093764 0.776852 1.432248 4 6 0 1.093721 -0.776810 1.432276 5 6 0 1.251497 -1.306673 -0.015613 6 6 0 2.404216 -0.672130 -0.716868 7 1 0 3.093755 1.264796 -1.313045 8 1 0 1.250610 2.397854 -0.048662 9 1 0 1.913406 1.164213 2.046919 10 1 0 1.913340 -1.164194 2.046964 11 1 0 1.250500 -2.397881 -0.048563 12 1 0 3.093695 -1.264962 -1.312994 13 1 0 0.170529 -1.174719 1.865558 14 1 0 0.170595 1.174829 1.865516 15 6 0 -1.392985 -1.147052 -0.169256 16 6 0 -0.148018 -0.762768 -0.941375 17 6 0 -0.147999 0.762750 -0.941395 18 6 0 -1.392948 1.147080 -0.169270 19 1 0 -0.102730 -1.264332 -1.909475 20 1 0 -0.102709 1.264290 -1.909508 21 8 0 -1.820389 -2.239978 0.075980 22 8 0 -1.820317 2.240022 0.075960 23 8 0 -1.970745 0.000026 0.383789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491028 0.000000 3 C 2.519359 1.549846 0.000000 4 C 2.904398 2.542091 1.553662 0.000000 5 C 2.394965 2.613319 2.542097 1.549848 0.000000 6 C 1.344150 2.394965 2.904398 2.519360 1.491028 7 H 1.087289 2.253582 3.431426 3.962964 3.419020 8 H 2.180806 1.091706 2.201213 3.506605 3.704674 9 H 2.849885 2.170844 1.095300 2.194822 3.285946 10 H 3.354339 3.285944 2.194821 1.095300 2.170843 11 H 3.346954 3.704674 3.506608 2.201212 1.091707 12 H 2.140695 3.419020 3.962964 3.431428 2.253582 13 H 3.881882 3.296178 2.201988 1.094691 2.173639 14 H 3.451212 2.173636 1.094691 2.201989 3.296187 15 C 4.245929 3.610798 3.528476 2.980888 2.653747 16 C 2.936507 2.664254 3.089748 2.678868 1.763948 17 C 2.563708 1.763967 2.678872 3.089729 2.664240 18 C 3.865782 2.653770 2.980884 3.528431 3.610762 19 H 3.384767 3.468511 4.094526 3.582803 2.328613 20 H 2.838651 2.328626 3.582803 4.094515 3.468510 21 O 5.191911 4.692955 4.408289 3.531633 3.211842 22 O 4.575390 3.211857 3.531607 4.408229 4.692917 23 O 4.561102 3.500012 3.330757 3.330729 3.499976 6 7 8 9 10 6 C 0.000000 7 H 2.140694 0.000000 8 H 3.346954 2.505927 0.000000 9 H 3.354336 3.562682 2.520442 0.000000 10 H 2.849886 4.310805 4.185576 2.328408 0.000000 11 H 2.180805 4.290887 4.795735 4.185571 2.520431 12 H 1.087289 2.529758 4.290888 4.310800 3.562683 13 H 3.451213 4.959839 4.194530 2.922519 1.752258 14 H 3.881884 4.319283 2.515213 1.752258 2.922518 15 C 3.865769 5.220737 4.423742 4.602782 3.980416 16 C 2.563693 3.841647 3.569682 4.110065 3.652466 17 C 2.936511 3.301385 2.329515 3.652477 4.110051 18 C 4.245921 4.631693 2.927009 3.980423 4.602741 19 H 2.838625 4.119433 4.325016 5.061195 4.441619 20 H 3.384787 3.251638 2.564992 4.441627 5.061191 21 O 4.575374 6.193678 5.563816 5.423500 4.356927 22 O 5.191905 5.198894 3.077504 4.356918 5.423443 23 O 4.561088 5.488903 4.039025 4.382690 4.382656 11 12 13 14 15 11 H 0.000000 12 H 2.505925 0.000000 13 H 2.515218 4.319286 0.000000 14 H 4.194538 4.959841 2.349548 0.000000 15 C 2.926970 4.631667 2.566283 3.460667 0.000000 16 C 2.329499 3.301364 2.854829 3.425557 1.514524 17 C 3.569670 3.841651 3.425526 2.854831 2.406976 18 C 4.423702 5.220730 3.460598 2.566280 2.294132 19 H 2.564988 3.251603 3.785971 4.502752 2.169534 20 H 4.325019 4.119459 4.502726 3.785962 3.241582 21 O 3.077467 5.198858 2.881166 4.339051 1.198876 22 O 5.563773 6.193675 4.338961 2.881125 3.422720 23 O 4.038974 5.488882 2.856697 2.856750 1.398375 16 17 18 19 20 16 C 0.000000 17 C 1.525518 0.000000 18 C 2.406972 1.514524 0.000000 19 H 1.091254 2.246841 3.241587 0.000000 20 H 2.246841 1.091254 2.169535 2.528622 0.000000 21 O 2.452343 3.584455 3.422721 2.800763 4.378639 22 O 3.584452 2.452343 1.198876 4.378647 2.800770 23 O 2.379128 2.379131 1.398377 3.216698 3.216696 21 22 23 21 O 0.000000 22 O 4.480000 0.000000 23 O 2.266047 2.266047 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2389872 0.8984298 0.6770662 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 826.0108697488 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= 7.97D-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= 0.000268 0.000000 0.000224 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) = -612.733789889 A.U. after 12 cycles NFock= 12 Conv=0.30D-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= 2.19D-01 8.07D-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= 2.10D-02 6.03D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.31D-04 1.69D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.27D-07 6.92D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.91D-10 2.34D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.62D-13 8.08D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.38D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 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 -0.002026044 -0.001449488 -0.002727554 2 6 -0.027852344 -0.007252898 -0.016644875 3 6 -0.001246192 -0.000257078 -0.004672769 4 6 -0.001246109 0.000256544 -0.004672744 5 6 -0.027849993 0.007252706 -0.016644513 6 6 -0.002025541 0.001449512 -0.002727610 7 1 0.001681539 0.000398312 0.002664295 8 1 -0.001335182 -0.000558228 -0.000765856 9 1 0.000703736 0.000279053 -0.001765594 10 1 0.000703690 -0.000279180 -0.001765506 11 1 -0.001334998 0.000558205 -0.000765847 12 1 0.001681567 -0.000398245 0.002664285 13 1 0.000400562 0.000063635 0.000748493 14 1 0.000400575 -0.000063684 0.000748549 15 6 0.005579801 -0.000916863 0.004744675 16 6 0.025935133 -0.006161468 0.023638158 17 6 0.025936555 0.006161617 0.023638323 18 6 0.005580039 0.000917020 0.004744918 19 1 0.000483865 0.001142573 0.001016571 20 1 0.000483799 -0.001142616 0.001016601 21 8 -0.001569034 0.001016928 -0.002134525 22 8 -0.001569129 -0.001016601 -0.002134609 23 8 -0.001516297 0.000000243 -0.008202866 ------------------------------------------------------------------- Cartesian Forces: Max 0.027852344 RMS 0.008561663 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 = 0.000005301 at pt 19 Maximum DWI gradient std dev = 0.002499424 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 3.62612 # 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 2.402838 0.671202 -0.718409 2 6 0 1.235695 1.302554 -0.025203 3 6 0 1.093027 0.776707 1.429342 4 6 0 1.092984 -0.776666 1.429370 5 6 0 1.235631 -1.302580 -0.025155 6 6 0 2.402806 -0.671311 -0.718382 7 1 0 3.105782 1.267986 -1.294487 8 1 0 1.241180 2.394196 -0.054151 9 1 0 1.918426 1.166091 2.034533 10 1 0 1.918359 -1.166073 2.034578 11 1 0 1.241072 -2.394224 -0.054051 12 1 0 3.105722 -1.268152 -1.294436 13 1 0 0.173328 -1.174379 1.870684 14 1 0 0.173394 1.174488 1.870644 15 6 0 -1.389584 -1.147569 -0.166341 16 6 0 -0.133210 -0.766092 -0.927584 17 6 0 -0.133190 0.766074 -0.927604 18 6 0 -1.389547 1.147598 -0.166354 19 1 0 -0.098965 -1.256522 -1.902553 20 1 0 -0.098945 1.256480 -1.902585 21 8 0 -1.821064 -2.239509 0.074994 22 8 0 -1.820992 2.239553 0.074973 23 8 0 -1.971477 0.000026 0.380040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497118 0.000000 3 C 2.517851 1.553245 0.000000 4 C 2.902584 2.541516 1.553373 0.000000 5 C 2.395576 2.605133 2.541522 1.553247 0.000000 6 C 1.342513 2.395576 2.902585 2.517851 1.497118 7 H 1.087267 2.260421 3.422249 3.956180 3.422934 8 H 2.181604 1.092040 2.199766 3.503878 3.696894 9 H 2.838707 2.174226 1.095062 2.195879 3.286770 10 H 3.345032 3.286769 2.195878 1.095062 2.174225 11 H 3.344833 3.696894 3.503881 2.199765 1.092040 12 H 2.141716 3.422935 3.956181 3.422251 2.260421 13 H 3.883334 3.295179 2.201673 1.094852 2.176954 14 H 3.453536 2.176952 1.094852 2.201674 3.295188 15 C 4.242072 3.593760 3.523124 2.974392 2.633575 16 C 2.922517 2.639599 3.072294 2.656859 1.725087 17 C 2.546409 1.725103 2.656862 3.072275 2.639586 18 C 3.861852 2.633596 2.974387 3.523079 3.593726 19 H 3.373031 3.443055 4.081225 3.571095 2.303887 20 H 2.829088 2.303899 3.571095 4.081213 3.443054 21 O 5.190672 4.679746 4.407238 3.530711 3.198633 22 O 4.574923 3.198646 3.530685 4.407178 4.679709 23 O 4.559791 3.485219 3.330984 3.330955 3.485184 6 7 8 9 10 6 C 0.000000 7 H 2.141716 0.000000 8 H 3.344833 2.506696 0.000000 9 H 3.345028 3.535898 2.515851 0.000000 10 H 2.838709 4.291538 4.182927 2.332164 0.000000 11 H 2.181603 4.292739 4.788420 4.182922 2.515840 12 H 1.087267 2.536138 4.292740 4.291532 3.535900 13 H 3.453537 4.958099 4.192854 2.924041 1.752731 14 H 3.883337 4.315750 2.516483 1.752731 2.924039 15 C 3.861838 5.226465 4.413345 4.597804 3.973270 16 C 2.546395 3.842286 3.555173 4.088604 3.625373 17 C 2.922520 3.298099 2.302736 3.625382 4.088590 18 C 4.242064 4.636287 2.913301 3.973278 4.597763 19 H 2.829063 4.124717 4.305848 5.043766 4.424792 20 H 3.373051 3.261931 2.550891 4.424800 5.043762 21 O 4.574907 6.200953 5.555650 5.424177 4.356090 22 O 5.190666 5.205042 3.068792 4.356081 5.424121 23 O 4.559778 5.494573 4.030104 4.385020 4.384987 11 12 13 14 15 11 H 0.000000 12 H 2.506694 0.000000 13 H 2.516487 4.315753 0.000000 14 H 4.192862 4.958101 2.348867 0.000000 15 C 2.913264 4.636261 2.567661 3.461814 0.000000 16 C 2.302721 3.298079 2.844463 3.419055 1.517726 17 C 3.555161 3.842290 3.419024 2.844465 2.412484 18 C 4.413306 5.226458 3.461745 2.567658 2.295167 19 H 2.550887 3.261896 3.783941 4.496777 2.166103 20 H 4.305852 4.124743 4.496751 3.783933 3.234153 21 O 3.068756 5.205007 2.887318 4.342534 1.198645 22 O 5.555607 6.200951 4.342444 2.887277 3.423002 23 O 4.030054 5.494552 2.863814 2.863867 1.397894 16 17 18 19 20 16 C 0.000000 17 C 1.532166 0.000000 18 C 2.412480 1.517727 0.000000 19 H 1.091906 2.245572 3.234158 0.000000 20 H 2.245572 1.091906 2.166104 2.513002 0.000000 21 O 2.454582 3.589938 3.423003 2.800460 4.370177 22 O 3.589934 2.454583 1.198645 4.370186 2.800467 23 O 2.382445 2.382449 1.397895 3.208652 3.208649 21 22 23 21 O 0.000000 22 O 4.479062 0.000000 23 O 2.265214 2.265214 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2430985 0.9020415 0.6783530 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 827.2682524696 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= 7.88D-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 0.000241 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) = -612.739498802 A.U. after 11 cycles NFock= 11 Conv=0.99D-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= 2.19D-01 8.12D-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= 2.06D-02 6.04D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.27D-04 1.62D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.16D-07 6.57D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.69D-10 2.18D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.25D-13 7.47D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.39D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.002543030 -0.001058398 -0.002436151 2 6 -0.024686122 -0.006251828 -0.014956559 3 6 -0.001205803 -0.000205509 -0.004983594 4 6 -0.001205665 0.000204930 -0.004983483 5 6 -0.024683594 0.006251451 -0.014955984 6 6 -0.002542463 0.001058464 -0.002436162 7 1 0.001522023 0.000365834 0.002659571 8 1 -0.001306292 -0.000495109 -0.000771641 9 1 0.000664652 0.000235972 -0.001730008 10 1 0.000664609 -0.000236089 -0.001729899 11 1 -0.001306096 0.000495074 -0.000771622 12 1 0.001522066 -0.000365755 0.002659564 13 1 0.000407043 0.000039773 0.000676335 14 1 0.000407058 -0.000039830 0.000676393 15 6 0.005759697 -0.000805916 0.004980800 16 6 0.023104724 -0.004848955 0.022016813 17 6 0.023106187 0.004849192 0.022017166 18 6 0.005759967 0.000806106 0.004981080 19 1 0.000568699 0.001102333 0.001031117 20 1 0.000568655 -0.001102361 0.001031167 21 8 -0.001426583 0.001066001 -0.002252459 22 8 -0.001426685 -0.001065644 -0.002252535 23 8 -0.001723048 0.000000263 -0.008469910 ------------------------------------------------------------------- Cartesian Forces: Max 0.024686122 RMS 0.007759262 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 = 0.000005786 at pt 19 Maximum DWI gradient std dev = 0.002886899 at pt 72 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 = 0.27891 NET REACTION COORDINATE UP TO THIS POINT = 3.90503 # 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 2.400935 0.670533 -0.719881 2 6 0 1.220336 1.298737 -0.034564 3 6 0 1.092261 0.776583 1.425913 4 6 0 1.092218 -0.776542 1.425941 5 6 0 1.220274 -1.298764 -0.034515 6 6 0 2.400903 -0.670642 -0.719854 7 1 0 3.117938 1.271286 -1.274056 8 1 0 1.231064 2.390701 -0.060215 9 1 0 1.923684 1.167783 2.021188 10 1 0 1.923617 -1.167765 2.021234 11 1 0 1.230958 -2.390729 -0.060116 12 1 0 3.117879 -1.271451 -1.274005 13 1 0 0.176470 -1.174206 1.875747 14 1 0 0.176537 1.174315 1.875706 15 6 0 -1.385711 -1.148065 -0.162954 16 6 0 -0.118812 -0.768884 -0.913461 17 6 0 -0.118791 0.768867 -0.913480 18 6 0 -1.385674 1.148094 -0.162967 19 1 0 -0.094341 -1.248186 -1.894855 20 1 0 -0.094321 1.248144 -1.894886 21 8 0 -1.821733 -2.238968 0.073839 22 8 0 -1.821661 2.239012 0.073818 23 8 0 -1.972404 0.000026 0.375739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502702 0.000000 3 C 2.515612 1.556291 0.000000 4 C 2.900227 2.540920 1.553125 0.000000 5 C 2.396209 2.597501 2.540926 1.556293 0.000000 6 C 1.341175 2.396209 2.900228 2.515613 1.502702 7 H 1.087248 2.266713 3.411441 3.948053 3.426769 8 H 2.182368 1.092317 2.198458 3.501338 3.689570 9 H 2.826390 2.176686 1.094830 2.196828 3.287028 10 H 3.334799 3.287027 2.196828 1.094830 2.176685 11 H 3.342972 3.689570 3.501340 2.198457 1.092317 12 H 2.142980 3.426769 3.948053 3.411443 2.266712 13 H 3.884403 3.294601 2.201500 1.095014 2.180399 14 H 3.455259 2.180397 1.095014 2.201501 3.294610 15 C 4.237470 3.576983 3.516975 2.966943 2.613496 16 C 2.908353 2.615499 3.054151 2.634284 1.687148 17 C 2.529065 1.687162 2.634287 3.054132 2.615486 18 C 3.857022 2.613516 2.966938 3.516930 3.576950 19 H 3.359828 3.416998 4.066352 3.557816 2.278515 20 H 2.817902 2.278526 3.557816 4.066340 3.416998 21 O 5.189037 4.667043 4.406021 3.529587 3.185833 22 O 4.573882 3.185845 3.529561 4.405961 4.667008 23 O 4.558075 3.471107 3.331378 3.331349 3.471073 6 7 8 9 10 6 C 0.000000 7 H 2.142980 0.000000 8 H 3.342973 2.507347 0.000000 9 H 3.334794 3.506506 2.511471 0.000000 10 H 2.826393 4.270165 4.180280 2.335548 0.000000 11 H 2.182367 4.294729 4.781429 4.180275 2.511460 12 H 1.087248 2.542737 4.294730 4.270159 3.506510 13 H 3.455260 4.955191 4.191501 2.925547 1.753206 14 H 3.884406 4.310713 2.517819 1.753206 2.925544 15 C 3.857009 5.231698 4.402378 4.591919 3.965188 16 C 2.529052 3.843029 3.540222 4.066280 3.597646 17 C 2.908357 3.295278 2.276075 3.597654 4.066266 18 C 4.237463 4.640281 2.898611 3.965195 4.591878 19 H 2.817877 4.129391 4.285335 5.024412 4.406174 20 H 3.359849 3.271784 2.535370 4.406182 5.024409 21 O 4.573866 6.207983 5.547195 5.424599 4.355166 22 O 5.189032 5.210844 3.059429 4.355157 5.424543 23 O 4.558062 5.499955 4.020894 4.387557 4.387524 11 12 13 14 15 11 H 0.000000 12 H 2.507345 0.000000 13 H 2.517823 4.310716 0.000000 14 H 4.191509 4.955194 2.348522 0.000000 15 C 2.898576 4.640256 2.568539 3.462687 0.000000 16 C 2.276062 3.295259 2.833929 3.412142 1.520550 17 C 3.540211 3.843033 3.412110 2.833931 2.417230 18 C 4.402341 5.231690 3.462618 2.568536 2.296159 19 H 2.535367 3.271750 3.781038 4.489880 2.162670 20 H 4.285340 4.129416 4.489853 3.781030 3.226313 21 O 3.059395 5.210809 2.893684 4.346299 1.198439 22 O 5.547154 6.207981 4.346209 2.893644 3.423216 23 O 4.020846 5.499934 2.871672 2.871725 1.397323 16 17 18 19 20 16 C 0.000000 17 C 1.537751 0.000000 18 C 2.417226 1.520550 0.000000 19 H 1.092458 2.243256 3.226319 0.000000 20 H 2.243256 1.092458 2.162671 2.496330 0.000000 21 O 2.456796 3.594702 3.423217 2.800230 4.361167 22 O 3.594698 2.456797 1.198439 4.361177 2.800236 23 O 2.385175 2.385179 1.397324 3.200117 3.200114 21 22 23 21 O 0.000000 22 O 4.477980 0.000000 23 O 2.264275 2.264274 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2474738 0.9058305 0.6796709 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 828.6261280554 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= 7.76D-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= 0.000302 0.000000 0.000260 Rot= 1.000000 0.000000 0.000057 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) = -612.744568652 A.U. after 11 cycles NFock= 11 Conv=0.95D-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= 2.18D-01 8.15D-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= 2.01D-02 6.02D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.24D-04 1.53D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.05D-07 6.26D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.48D-10 2.02D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.94D-13 7.57D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.42D-16 2.44D-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 -0.002915477 -0.000691617 -0.002060858 2 6 -0.020424094 -0.004899127 -0.012536378 3 6 -0.001052335 -0.000140579 -0.005126946 4 6 -0.001052140 0.000139958 -0.005126746 5 6 -0.020421545 0.004898587 -0.012535661 6 6 -0.002914837 0.000691729 -0.002060814 7 1 0.001307939 0.000302447 0.002565621 8 1 -0.001210821 -0.000399710 -0.000737045 9 1 0.000602121 0.000173650 -0.001618379 10 1 0.000602084 -0.000173752 -0.001618249 11 1 -0.001210618 0.000399662 -0.000737017 12 1 0.001308002 -0.000302354 0.002565619 13 1 0.000402322 0.000013132 0.000570627 14 1 0.000402340 -0.000013195 0.000570688 15 6 0.005695197 -0.000664784 0.005049022 16 6 0.019183176 -0.003345519 0.019475854 17 6 0.019184532 0.003345802 0.019476335 18 6 0.005695492 0.000665012 0.005049333 19 1 0.000576685 0.001025070 0.000983766 20 1 0.000576659 -0.001025081 0.000983832 21 8 -0.001208436 0.001072387 -0.002307316 22 8 -0.001208541 -0.001071998 -0.002307383 23 8 -0.001917707 0.000000280 -0.008517907 ------------------------------------------------------------------- Cartesian Forces: Max 0.020424094 RMS 0.006633766 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 = 0.000006174 at pt 19 Maximum DWI gradient std dev = 0.003655472 at pt 72 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 = 0.27888 NET REACTION COORDINATE UP TO THIS POINT = 4.18391 # 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 2.398415 0.670003 -0.721297 2 6 0 1.205722 1.295375 -0.043595 3 6 0 1.091528 0.776492 1.421767 4 6 0 1.091485 -0.776452 1.421795 5 6 0 1.205662 -1.295402 -0.043546 6 6 0 2.398385 -0.670112 -0.721270 7 1 0 3.130442 1.274629 -1.251059 8 1 0 1.220228 2.387555 -0.066923 9 1 0 1.929306 1.169125 2.006687 10 1 0 1.929238 -1.169109 2.006735 11 1 0 1.220123 -2.387584 -0.066823 12 1 0 3.130383 -1.274793 -1.251008 13 1 0 0.180111 -1.174267 1.880659 14 1 0 0.180178 1.174376 1.880620 15 6 0 -1.381239 -1.148529 -0.158917 16 6 0 -0.105084 -0.770991 -0.898915 17 6 0 -0.105062 0.770974 -0.898934 18 6 0 -1.381202 1.148558 -0.158930 19 1 0 -0.089159 -1.239113 -1.886353 20 1 0 -0.089139 1.239070 -1.886384 21 8 0 -1.822379 -2.238335 0.072444 22 8 0 -1.822307 2.238379 0.072423 23 8 0 -1.973644 0.000026 0.370625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507609 0.000000 3 C 2.512372 1.558706 0.000000 4 C 2.897091 2.540252 1.552944 0.000000 5 C 2.396836 2.590776 2.540258 1.558707 0.000000 6 C 1.340115 2.396836 2.897092 2.512374 1.507609 7 H 1.087237 2.272212 3.398428 3.938074 3.430441 8 H 2.183189 1.092526 2.197336 3.499113 3.683059 9 H 2.812665 2.177882 1.094607 2.197570 3.286489 10 H 3.323344 3.286489 2.197569 1.094607 2.177880 11 H 3.341488 3.683059 3.499116 2.197334 1.092526 12 H 2.144435 3.430441 3.938074 3.398430 2.272211 13 H 3.884891 3.294505 2.201528 1.095178 2.183802 14 H 3.456145 2.183801 1.095178 2.201528 3.294515 15 C 4.231917 3.560665 3.509821 2.958286 2.593635 16 C 2.894049 2.592229 3.035152 2.611035 1.650672 17 C 2.511801 1.650683 2.611036 3.035133 2.592218 18 C 3.851075 2.593652 2.958281 3.509777 3.560634 19 H 3.345161 3.390590 4.049733 3.542855 2.252924 20 H 2.805208 2.252933 3.542854 4.049722 3.390591 21 O 5.186864 4.655101 4.404624 3.528237 3.173580 22 O 4.572121 3.173591 3.528211 4.404565 4.655067 23 O 4.555882 3.458016 3.332128 3.332100 3.457984 6 7 8 9 10 6 C 0.000000 7 H 2.144435 0.000000 8 H 3.341489 2.507927 0.000000 9 H 3.323338 3.473726 2.507433 0.000000 10 H 2.812669 4.245935 4.177632 2.338234 0.000000 11 H 2.183188 4.296921 4.775138 4.177626 2.507423 12 H 1.087237 2.549422 4.296922 4.245928 3.473731 13 H 3.456146 4.950677 4.190644 2.926953 1.753672 14 H 3.884894 4.303664 2.519212 1.753673 2.926950 15 C 3.851062 5.236386 4.390898 4.584874 3.955974 16 C 2.511790 3.844111 3.524922 4.042934 3.569281 17 C 2.894052 3.293348 2.249882 3.569287 4.042921 18 C 4.231910 4.643659 2.882883 3.955981 4.584833 19 H 2.805184 4.133803 4.263512 5.002956 4.385768 20 H 3.345182 3.281860 2.518710 4.385774 5.002954 21 O 4.572106 6.214741 5.538568 5.424686 4.354235 22 O 5.186859 5.216334 3.049376 4.354226 5.424631 23 O 4.555870 5.505103 4.011553 4.390502 4.390469 11 12 13 14 15 11 H 0.000000 12 H 2.507925 0.000000 13 H 2.519216 4.303667 0.000000 14 H 4.190653 4.950680 2.348643 0.000000 15 C 2.882850 4.643635 2.568725 3.463181 0.000000 16 C 2.249872 3.293331 2.823119 3.404650 1.522730 17 C 3.524912 3.844115 3.404618 2.823121 2.420898 18 C 4.390862 5.236379 3.463111 2.568723 2.297087 19 H 2.518709 3.281827 3.777181 4.481914 2.159100 20 H 4.263518 4.133828 4.481886 3.777173 3.217809 21 O 3.049343 5.216301 2.900319 4.350440 1.198252 22 O 5.538529 6.214740 4.350350 2.900280 3.423332 23 O 4.011507 5.505084 2.880596 2.880648 1.396616 16 17 18 19 20 16 C 0.000000 17 C 1.541965 0.000000 18 C 2.420893 1.522731 0.000000 19 H 1.092897 2.239575 3.217815 0.000000 20 H 2.239574 1.092897 2.159101 2.478182 0.000000 21 O 2.458809 3.598429 3.423334 2.799890 4.351261 22 O 3.598425 2.458810 1.198252 4.351270 2.799896 23 O 2.386989 2.386994 1.396617 3.190720 3.190717 21 22 23 21 O 0.000000 22 O 4.476713 0.000000 23 O 2.263195 2.263194 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2521893 0.9098386 0.6810175 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 830.1025256410 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= 7.61D-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= 0.000323 0.000000 0.000287 Rot= 1.000000 0.000000 0.000063 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) = -612.748778477 A.U. after 12 cycles NFock= 12 Conv=0.37D-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= 2.18D-01 8.18D-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= 1.97D-02 5.99D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.21D-04 1.47D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.95D-07 5.89D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.28D-10 1.84D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.83D-13 7.68D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.49D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 -0.003034016 -0.000355873 -0.001593156 2 6 -0.015158159 -0.003222928 -0.009451475 3 6 -0.000741726 -0.000059409 -0.004998807 4 6 -0.000741482 0.000058754 -0.004998529 5 6 -0.015155822 0.003222287 -0.009450736 6 6 -0.003033307 0.000356029 -0.001593048 7 1 0.001034413 0.000199099 0.002352743 8 1 -0.001029786 -0.000272901 -0.000649509 9 1 0.000512993 0.000093049 -0.001408666 10 1 0.000512964 -0.000093134 -0.001408523 11 1 -0.001029587 0.000272846 -0.000649477 12 1 0.001034499 -0.000198993 0.002352748 13 1 0.000382650 -0.000012540 0.000430978 14 1 0.000382671 0.000012474 0.000431037 15 6 0.005263419 -0.000488386 0.004868840 16 6 0.014242989 -0.001764780 0.015964600 17 6 0.014244034 0.001765035 0.015965095 18 6 0.005263717 0.000488652 0.004869166 19 1 0.000487036 0.000900159 0.000866375 20 1 0.000487021 -0.000900154 0.000866444 21 8 -0.000900689 0.001011892 -0.002261241 22 8 -0.000900785 -0.001011472 -0.002261296 23 8 -0.002123047 0.000000294 -0.008243564 ------------------------------------------------------------------- Cartesian Forces: Max 0.015965095 RMS 0.005206292 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 = 0.000006269 at pt 28 Maximum DWI gradient std dev = 0.005190892 at pt 72 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 = 0.27880 NET REACTION COORDINATE UP TO THIS POINT = 4.46271 # 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 2.395098 0.669610 -0.722595 2 6 0 1.192337 1.292825 -0.052044 3 6 0 1.091004 0.776466 1.416590 4 6 0 1.090962 -0.776426 1.416618 5 6 0 1.192280 -1.292852 -0.051994 6 6 0 2.395068 -0.669719 -0.722568 7 1 0 3.143658 1.277810 -1.224441 8 1 0 1.208799 2.385130 -0.074314 9 1 0 1.935511 1.169796 1.990871 10 1 0 1.935443 -1.169781 1.990920 11 1 0 1.208697 -2.385159 -0.074214 12 1 0 3.143600 -1.277973 -1.224390 13 1 0 0.184539 -1.174655 1.885222 14 1 0 0.184606 1.174763 1.885183 15 6 0 -1.376020 -1.148925 -0.153922 16 6 0 -0.092545 -0.772163 -0.883829 17 6 0 -0.092522 0.772146 -0.883847 18 6 0 -1.375982 1.148954 -0.153934 19 1 0 -0.084121 -1.229018 -1.876972 20 1 0 -0.084102 1.228976 -1.877002 21 8 0 -1.822952 -2.237588 0.070685 22 8 0 -1.822880 2.237632 0.070665 23 8 0 -1.975503 0.000026 0.364215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511512 0.000000 3 C 2.507626 1.560058 0.000000 4 C 2.892754 2.539497 1.552891 0.000000 5 C 2.397444 2.585677 2.539502 1.560059 0.000000 6 C 1.339329 2.397445 2.892754 2.507628 1.511511 7 H 1.087243 2.276487 3.382274 3.925384 3.433776 8 H 2.184166 1.092656 2.196468 3.497456 3.678087 9 H 2.797195 2.177371 1.094394 2.197910 3.284863 10 H 3.310258 3.284864 2.197910 1.094394 2.177369 11 H 3.340593 3.678087 3.497459 2.196467 1.092656 12 H 2.145957 3.433776 3.925384 3.382277 2.276486 13 H 3.884404 3.295013 2.201856 1.095344 2.186851 14 H 3.455714 2.186849 1.095344 2.201856 3.295024 15 C 4.225138 3.545276 3.501406 2.948110 2.574348 16 C 2.879769 2.570401 3.015123 2.587037 1.616738 17 C 2.494948 1.616745 2.587037 3.015103 2.570391 18 C 3.843722 2.574363 2.948104 3.501362 3.545248 19 H 3.329250 3.364432 4.031183 3.526102 2.227963 20 H 2.791411 2.227969 3.526101 4.031172 3.364435 21 O 5.183922 4.644443 4.403081 3.526674 3.162151 22 O 4.569387 3.162160 3.526648 4.403023 4.644411 23 O 4.553202 3.446710 3.333740 3.333712 3.446681 6 7 8 9 10 6 C 0.000000 7 H 2.145957 0.000000 8 H 3.340594 2.508511 0.000000 9 H 3.310250 3.436498 2.504023 0.000000 10 H 2.797201 4.217704 4.174996 2.339577 0.000000 11 H 2.184165 4.299353 4.770289 4.174990 2.504013 12 H 1.087243 2.555783 4.299354 4.217695 3.436505 13 H 3.455715 4.943781 4.190580 2.928057 1.754098 14 H 3.884407 4.293759 2.520633 1.754099 2.928053 15 C 3.843710 5.240472 4.379175 4.576335 3.945449 16 C 2.494939 3.845960 3.509602 4.018471 3.540482 17 C 2.879772 3.293108 2.224971 3.540486 4.018458 18 C 4.225132 4.646476 2.866281 3.945454 4.576294 19 H 2.791388 4.138664 4.240671 4.979300 4.363798 20 H 3.329271 3.293426 2.501593 4.363803 4.979298 21 O 4.569372 6.221141 5.530105 5.424336 4.353510 22 O 5.183917 5.221595 3.038726 4.353501 5.424282 23 O 4.553191 5.510205 4.002600 4.394360 4.394328 11 12 13 14 15 11 H 0.000000 12 H 2.508509 0.000000 13 H 2.520636 4.293763 0.000000 14 H 4.190590 4.943784 2.349418 0.000000 15 C 2.866250 4.646453 2.567900 3.463095 0.000000 16 C 2.224964 3.293093 2.811835 3.396286 1.523819 17 C 3.509594 3.845964 3.396253 2.811837 2.422947 18 C 4.379142 5.240465 3.463026 2.567898 2.297880 19 H 2.501595 3.293394 3.772166 4.472604 2.155069 20 H 4.240678 4.138690 4.472576 3.772158 3.208189 21 O 3.038695 5.221563 2.907299 4.355093 1.198075 22 O 5.530068 6.221139 4.355004 2.907261 3.423287 23 O 4.002557 5.510187 2.891214 2.891267 1.395684 16 17 18 19 20 16 C 0.000000 17 C 1.544308 0.000000 18 C 2.422942 1.523820 0.000000 19 H 1.093216 2.234060 3.208195 0.000000 20 H 2.234059 1.093216 2.155069 2.457994 0.000000 21 O 2.460260 3.600558 3.423289 2.798949 4.339833 22 O 3.600554 2.460261 1.198074 4.339843 2.798954 23 O 2.387346 2.387351 1.395686 3.179747 3.179743 21 22 23 21 O 0.000000 22 O 4.475221 0.000000 23 O 2.261935 2.261934 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2573475 0.9140978 0.6823637 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 831.7128766341 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= 7.44D-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= 0.000350 0.000000 0.000328 Rot= 1.000000 0.000000 0.000071 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) = -612.751934543 A.U. after 12 cycles NFock= 12 Conv=0.40D-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= 2.17D-01 8.21D-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= 1.94D-02 5.94D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.19D-04 1.43D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.87D-07 6.74D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.10D-10 1.77D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D-13 7.74D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.60D-16 2.13D-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 -0.002723803 -0.000058222 -0.001029813 2 6 -0.009236485 -0.001365950 -0.005950100 3 6 -0.000222111 0.000036318 -0.004428047 4 6 -0.000221842 -0.000036990 -0.004427727 5 6 -0.009234644 0.001365317 -0.005949496 6 6 -0.002723055 0.000058419 -0.001029635 7 1 0.000692557 0.000046088 0.001975740 8 1 -0.000747376 -0.000125651 -0.000498363 9 1 0.000395326 0.000003708 -0.001077368 10 1 0.000395311 -0.000003774 -0.001077227 11 1 -0.000747200 0.000125597 -0.000498334 12 1 0.000692662 -0.000045971 0.001975757 13 1 0.000342224 -0.000029502 0.000262621 14 1 0.000342246 0.000029434 0.000262671 15 6 0.004281827 -0.000275321 0.004308066 16 6 0.008614965 -0.000349923 0.011537568 17 6 0.008615490 0.000350054 0.011537922 18 6 0.004282075 0.000275612 0.004308372 19 1 0.000290274 0.000710860 0.000677084 20 1 0.000290258 -0.000710847 0.000677141 21 8 -0.000494977 0.000839861 -0.002044098 22 8 -0.000495038 -0.000839415 -0.002044139 23 8 -0.002388685 0.000000298 -0.007468594 ------------------------------------------------------------------- Cartesian Forces: Max 0.011537922 RMS 0.003566208 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 = 0.000005695 at pt 28 Maximum DWI gradient std dev = 0.008559985 at pt 73 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 = 0.27857 NET REACTION COORDINATE UP TO THIS POINT = 4.74128 # 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 2.390842 0.669371 -0.723548 2 6 0 1.181285 1.291867 -0.059458 3 6 0 1.091309 0.776584 1.409929 4 6 0 1.091267 -0.776545 1.409958 5 6 0 1.181230 -1.291896 -0.059407 6 6 0 2.390813 -0.669479 -0.723520 7 1 0 3.158126 1.280179 -1.192972 8 1 0 1.197592 2.384218 -0.082233 9 1 0 1.942749 1.169188 1.973995 10 1 0 1.942680 -1.169173 1.974047 11 1 0 1.197493 -2.384248 -0.082132 12 1 0 3.158071 -1.280340 -1.192920 13 1 0 0.190363 -1.175444 1.888912 14 1 0 0.190430 1.175550 1.888874 15 6 0 -1.370086 -1.149140 -0.147464 16 6 0 -0.082354 -0.772078 -0.868122 17 6 0 -0.082330 0.772061 -0.868140 18 6 0 -1.370048 1.149170 -0.147477 19 1 0 -0.081081 -1.217751 -1.866588 20 1 0 -0.081062 1.217708 -1.866617 21 8 0 -1.823290 -2.236770 0.068366 22 8 0 -1.823218 2.236814 0.068346 23 8 0 -1.978955 0.000027 0.355528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513785 0.000000 3 C 2.500400 1.559715 0.000000 4 C 2.886419 2.538822 1.553129 0.000000 5 C 2.398085 2.583763 2.538827 1.559716 0.000000 6 C 1.338850 2.398086 2.886419 2.500402 1.513784 7 H 1.087277 2.278791 3.361612 3.908614 3.436373 8 H 2.185367 1.092709 2.195980 3.496907 3.676221 9 H 2.779809 2.174812 1.094193 2.197506 3.282006 10 H 3.295165 3.282009 2.197506 1.094193 2.174810 11 H 3.340671 3.676221 3.496910 2.195979 1.092709 12 H 2.147166 3.436374 3.908614 3.361616 2.278790 13 H 3.882061 3.296316 2.202621 1.095512 2.188910 14 H 3.452938 2.188909 1.095512 2.202622 3.296327 15 C 4.217041 3.532104 3.491755 2.936435 2.556824 16 C 2.866247 2.551586 2.994219 2.562626 1.587727 17 C 2.479523 1.587731 2.562625 2.994201 2.551578 18 C 3.834887 2.556836 2.936428 3.491712 3.532079 19 H 3.313332 3.340280 4.010913 3.507821 2.205636 20 H 2.778055 2.205639 3.507819 4.010903 3.340285 21 O 5.179931 4.636280 4.401701 3.525161 3.152182 22 O 4.565334 3.152190 3.525136 4.401645 4.636251 23 O 4.550555 3.439213 3.337862 3.337836 3.439187 6 7 8 9 10 6 C 0.000000 7 H 2.147166 0.000000 8 H 3.340672 2.509250 0.000000 9 H 3.295155 3.393986 2.501925 0.000000 10 H 2.779817 4.184094 4.172533 2.338361 0.000000 11 H 2.185366 4.301869 4.768466 4.172525 2.501916 12 H 1.087277 2.560519 4.301870 4.184082 3.393996 13 H 3.452939 4.933124 4.191791 2.928377 1.754395 14 H 3.882065 4.279713 2.522006 1.754396 2.928372 15 C 3.834877 5.243986 4.368277 4.566192 3.933908 16 C 2.479514 3.849415 3.495437 3.993392 3.512317 17 C 2.866250 3.296097 2.203384 3.512319 3.993379 18 C 4.217035 4.649149 2.849978 3.933912 4.566152 19 H 2.778033 4.145585 4.218187 4.954133 4.341479 20 H 3.313354 3.309084 2.485905 4.341481 4.954133 21 O 4.565320 6.226910 5.522855 5.423560 4.353609 22 O 5.179928 5.226840 3.028150 4.353599 5.423507 23 O 4.550545 5.515999 3.995804 4.400696 4.400665 11 12 13 14 15 11 H 0.000000 12 H 2.509249 0.000000 13 H 2.522010 4.279718 0.000000 14 H 4.191802 4.933127 2.350993 0.000000 15 C 2.849951 4.649128 2.565642 3.462090 0.000000 16 C 2.203379 3.296085 2.799699 3.386546 1.523082 17 C 3.495431 3.849419 3.386513 2.799701 2.422540 18 C 4.368246 5.243980 3.462021 2.565641 2.298310 19 H 2.485910 3.309055 3.765535 4.461513 2.149797 20 H 4.218196 4.145611 4.461485 3.765528 3.196723 21 O 3.028122 5.226811 2.914721 4.360417 1.197879 22 O 5.522821 6.226909 4.360329 2.914684 3.422951 23 O 3.995764 5.515982 2.904985 2.905036 1.394384 16 17 18 19 20 16 C 0.000000 17 C 1.544138 0.000000 18 C 2.422535 1.523083 0.000000 19 H 1.093417 2.226263 3.196731 0.000000 20 H 2.226262 1.093417 2.149797 2.435459 0.000000 21 O 2.460323 3.600145 3.422952 2.796022 4.325845 22 O 3.600140 2.460325 1.197879 4.325856 2.796027 23 O 2.385490 2.385494 1.394386 3.165866 3.165861 21 22 23 21 O 0.000000 22 O 4.473584 0.000000 23 O 2.260520 2.260519 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2630019 0.9184862 0.6835512 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 833.4224430916 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= 7.26D-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= 0.000388 0.000000 0.000394 Rot= 1.000000 0.000000 0.000077 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) = -612.753932650 A.U. after 12 cycles NFock= 12 Conv=0.43D-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=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= 2.17D-01 8.23D-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= 1.91D-02 5.90D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-04 1.47D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.82D-07 7.67D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.95D-10 1.79D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.69D-13 7.68D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.67D-16 2.40D-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 -0.001724763 0.000181553 -0.000423169 2 6 -0.003596606 0.000236281 -0.002647167 3 6 0.000513848 0.000121448 -0.003153080 4 6 0.000514091 -0.000122094 -0.003152802 5 6 -0.003595475 -0.000236767 -0.002646819 6 6 -0.001724071 -0.000181330 -0.000422930 7 1 0.000276612 -0.000149005 0.001376396 8 1 -0.000377219 0.000005617 -0.000288908 9 1 0.000256304 -0.000060251 -0.000625180 10 1 0.000256305 0.000060203 -0.000625070 11 1 -0.000377093 -0.000005659 -0.000288897 12 1 0.000276720 0.000149123 0.001376427 13 1 0.000273732 -0.000023581 0.000091867 14 1 0.000273750 0.000023514 0.000091900 15 6 0.002523820 -0.000059655 0.003156038 16 6 0.003251773 0.000442957 0.006552532 17 6 0.003251724 -0.000443018 0.006552615 18 6 0.002523937 0.000059933 0.003156247 19 1 0.000027123 0.000440461 0.000431406 20 1 0.000027095 -0.000440458 0.000431432 21 8 -0.000032033 0.000477536 -0.001517131 22 8 -0.000032008 -0.000477091 -0.001517152 23 8 -0.002787568 0.000000281 -0.005908554 ------------------------------------------------------------------- Cartesian Forces: Max 0.006552615 RMS 0.001944564 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 = 0.000003844 at pt 27 Maximum DWI gradient std dev = 0.017325559 at pt 49 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 = 0.27771 NET REACTION COORDINATE UP TO THIS POINT = 5.01899 # 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 2.386758 0.669313 -0.723503 2 6 0 1.175213 1.293800 -0.065039 3 6 0 1.094936 0.777010 1.402039 4 6 0 1.094894 -0.776973 1.402069 5 6 0 1.175161 -1.293830 -0.064987 6 6 0 2.386731 -0.669420 -0.723475 7 1 0 3.173664 1.280087 -1.159129 8 1 0 1.190007 2.386130 -0.089626 9 1 0 1.952413 1.166960 1.958412 10 1 0 1.952344 -1.166948 1.958467 11 1 0 1.189912 -2.386162 -0.089525 12 1 0 3.173613 -1.280244 -1.159076 13 1 0 0.199239 -1.176171 1.890900 14 1 0 0.199307 1.176275 1.890863 15 6 0 -1.365312 -1.148947 -0.139455 16 6 0 -0.076963 -0.770879 -0.852419 17 6 0 -0.076940 0.770861 -0.852437 18 6 0 -1.365273 1.148978 -0.139467 19 1 0 -0.084312 -1.206770 -1.855323 20 1 0 -0.084294 1.206727 -1.855352 21 8 0 -1.822958 -2.236503 0.065641 22 8 0 -1.822886 2.236549 0.065620 23 8 0 -1.988009 0.000027 0.342503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513737 0.000000 3 C 2.489645 1.557509 0.000000 4 C 2.877275 2.539086 1.553983 0.000000 5 C 2.399071 2.587629 2.539090 1.557510 0.000000 6 C 1.338733 2.399072 2.877274 2.489648 1.513736 7 H 1.087215 2.278382 3.336732 3.887482 3.437471 8 H 2.186658 1.092707 2.196217 3.498488 3.680072 9 H 2.762061 2.171286 1.094020 2.196300 3.279292 10 H 3.279259 3.279297 2.196300 1.094020 2.171286 11 H 3.342199 3.680072 3.498491 2.196217 1.092707 12 H 2.147007 3.437473 3.887480 3.336737 2.278382 13 H 3.876358 3.298330 2.203673 1.095679 2.189009 14 H 3.446283 2.189009 1.095679 2.203673 3.298342 15 C 4.210131 3.525169 3.484011 2.926990 2.545690 16 C 2.856692 2.539844 2.975212 2.540867 1.568866 17 C 2.469158 1.568868 2.540865 2.975195 2.539839 18 C 3.827390 2.545699 2.926983 3.483970 3.525147 19 H 3.302557 3.323306 3.992044 3.490824 2.190696 20 H 2.770557 2.190698 3.490821 3.992035 3.323314 21 O 5.175734 4.633481 4.402422 3.525639 3.145538 22 O 4.560706 3.145543 3.525614 4.402369 4.633456 23 O 4.552241 3.441789 3.351248 3.351224 3.441767 6 7 8 9 10 6 C 0.000000 7 H 2.147006 0.000000 8 H 3.342200 2.510391 0.000000 9 H 3.279245 3.350122 2.502418 0.000000 10 H 2.762072 4.147169 4.171355 2.333908 0.000000 11 H 2.186657 4.303569 4.772292 4.171346 2.502410 12 H 1.087215 2.560332 4.303570 4.147152 3.350136 13 H 3.446284 4.917630 4.194531 2.927190 1.754431 14 H 3.876362 4.261459 2.523405 1.754432 2.927183 15 C 3.827382 5.248070 4.362214 4.557606 3.925359 16 C 2.469152 3.855789 3.486226 3.971695 3.489419 17 C 2.856698 3.304512 2.190007 3.489418 3.971685 18 C 4.210128 4.653907 2.839452 3.925361 4.557568 19 H 2.770537 4.157349 4.201250 4.932283 4.323719 20 H 3.302581 3.332326 2.476413 4.323720 4.932286 21 O 4.560694 6.231588 5.520036 5.423981 4.356564 22 O 5.175732 5.232622 3.020596 4.356554 5.423930 23 O 4.552232 5.525967 3.997500 4.415860 4.415830 11 12 13 14 15 11 H 0.000000 12 H 2.510390 0.000000 13 H 2.523409 4.261465 0.000000 14 H 4.194543 4.917633 2.352446 0.000000 15 C 2.839430 4.653891 2.563376 3.460763 0.000000 16 C 2.190005 3.304502 2.786817 3.375400 1.520229 17 C 3.486222 3.855795 3.375368 2.786820 2.419485 18 C 4.362187 5.248067 3.460694 2.563376 2.297925 19 H 2.476419 3.332301 3.757063 4.448961 2.142080 20 H 4.201261 4.157377 4.448932 3.757058 3.183475 21 O 3.020573 5.232597 2.923210 4.366697 1.197615 22 O 5.520007 6.231590 4.366611 2.923175 3.422428 23 O 3.997465 5.525954 2.926607 2.926657 1.392903 16 17 18 19 20 16 C 0.000000 17 C 1.541740 0.000000 18 C 2.419482 1.520230 0.000000 19 H 1.093559 2.217400 3.183484 0.000000 20 H 2.217398 1.093559 2.142080 2.413497 0.000000 21 O 2.457516 3.596621 3.422430 2.788071 4.309176 22 O 3.596618 2.457518 1.197615 4.309189 2.788076 23 O 2.382064 2.382068 1.392904 3.148152 3.148146 21 22 23 21 O 0.000000 22 O 4.473052 0.000000 23 O 2.259638 2.259637 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2684468 0.9216730 0.6837256 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 834.8154096527 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= 7.13D-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= 0.000465 0.000000 0.000467 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) = -612.754880743 A.U. after 12 cycles NFock= 12 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=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= 2.18D-01 8.27D-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= 1.89D-02 5.86D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.20D-04 1.51D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.83D-07 7.98D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.91D-10 1.73D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.58D-13 7.55D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.58D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.000102721 0.000267475 -0.000075098 2 6 -0.000171813 0.000615976 -0.000573440 3 6 0.001149900 0.000117605 -0.001129562 4 6 0.001150076 -0.000118120 -0.001129436 5 6 -0.000171295 -0.000616217 -0.000573325 6 6 -0.000102272 -0.000267268 -0.000074883 7 1 -0.000105154 -0.000254001 0.000584035 8 1 -0.000056696 0.000040813 -0.000087133 9 1 0.000141280 -0.000037098 -0.000188580 10 1 0.000141296 0.000037065 -0.000188530 11 1 -0.000056630 -0.000040833 -0.000087143 12 1 -0.000105095 0.000254106 0.000584075 13 1 0.000182820 0.000007686 0.000006991 14 1 0.000182825 -0.000007748 0.000007003 15 6 0.000229217 0.000004564 0.001328321 16 6 0.000169684 0.000276582 0.002233074 17 6 0.000169433 -0.000276743 0.002232944 18 6 0.000229182 -0.000004378 0.001328315 19 1 -0.000107670 0.000144911 0.000192213 20 1 -0.000107693 -0.000144928 0.000192207 21 8 0.000207274 -0.000090642 -0.000500547 22 8 0.000207445 0.000090989 -0.000500564 23 8 -0.003073393 0.000000205 -0.003580938 ------------------------------------------------------------------- Cartesian Forces: Max 0.003580938 RMS 0.000805264 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 = 0.000000899 at pt 31 Maximum DWI gradient std dev = 0.044341648 at pt 37 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 = 0.27249 NET REACTION COORDINATE UP TO THIS POINT = 5.29148 # 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 2.387255 0.669365 -0.723551 2 6 0 1.176332 1.296087 -0.066861 3 6 0 1.105405 0.777475 1.398532 4 6 0 1.105365 -0.777442 1.398562 5 6 0 1.176284 -1.296119 -0.066809 6 6 0 2.387231 -0.669470 -0.723522 7 1 0 3.183224 1.278600 -1.143245 8 1 0 1.190592 2.388386 -0.092742 9 1 0 1.966556 1.165974 1.950102 10 1 0 1.966489 -1.165964 1.950159 11 1 0 1.190502 -2.388419 -0.092643 12 1 0 3.183178 -1.278752 -1.143190 13 1 0 0.212900 -1.175870 1.894135 14 1 0 0.212966 1.175968 1.894099 15 6 0 -1.367608 -1.148999 -0.134864 16 6 0 -0.077000 -0.770081 -0.841134 17 6 0 -0.076979 0.770062 -0.841153 18 6 0 -1.367571 1.149031 -0.134877 19 1 0 -0.090802 -1.201133 -1.846230 20 1 0 -0.090785 1.201088 -1.846260 21 8 0 -1.822551 -2.238315 0.065945 22 8 0 -1.822477 2.238363 0.065924 23 8 0 -2.007427 0.000028 0.324027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513392 0.000000 3 C 2.481544 1.556074 0.000000 4 C 2.870515 2.540084 1.554916 0.000000 5 C 2.400185 2.592206 2.540086 1.556074 0.000000 6 C 1.338835 2.400187 2.870512 2.481547 1.513392 7 H 1.086681 2.277394 3.321007 3.873705 3.437397 8 H 2.187454 1.092698 2.196859 3.500531 3.684624 9 H 2.751733 2.170144 1.093958 2.196067 3.279385 10 H 3.270200 3.279393 2.196067 1.093958 2.170144 11 H 3.343696 3.684624 3.500532 2.196859 1.092698 12 H 2.145868 3.437399 3.873700 3.321012 2.277393 13 H 3.871045 3.299133 2.204028 1.095824 2.188120 14 H 3.440388 2.188120 1.095824 2.204029 3.299144 15 C 4.213312 3.529123 3.489756 2.933436 2.549051 16 C 2.856288 2.537595 2.968015 2.532643 1.564294 17 C 2.469092 1.564295 2.532641 2.968001 2.537593 18 C 3.830839 2.549057 2.933429 3.489719 3.529105 19 H 3.301506 3.317815 3.984254 3.484107 2.186520 20 H 2.771983 2.186521 3.484106 3.984247 3.317824 21 O 5.176907 4.637126 4.409501 3.533088 3.146166 22 O 4.561454 3.146168 3.533062 4.409451 4.637105 23 O 4.567128 3.459608 3.383594 3.383572 3.459590 6 7 8 9 10 6 C 0.000000 7 H 2.145868 0.000000 8 H 3.343697 2.511128 0.000000 9 H 3.270182 3.325923 2.503922 0.000000 10 H 2.751745 4.126195 4.172393 2.331938 0.000000 11 H 2.187453 4.303688 4.776805 4.172383 2.503916 12 H 1.086681 2.557352 4.303689 4.126174 3.325938 13 H 3.440390 4.906416 4.196127 2.926205 1.754512 14 H 3.871048 4.249520 2.524529 1.754512 2.926197 15 C 3.830834 5.255487 4.365691 4.563205 3.932406 16 C 2.469087 3.862308 3.484651 3.964269 3.481938 17 C 2.856295 3.313426 2.187653 3.481937 3.964263 18 C 4.213310 4.662974 2.842881 3.932407 4.563171 19 H 2.771965 4.166835 4.195395 4.924232 4.318131 20 H 3.301529 3.349533 2.475163 4.318131 4.924238 21 O 4.561446 6.236073 5.523638 5.431074 4.365435 22 O 5.176906 5.238347 3.020972 4.365423 5.431026 23 O 4.567122 5.543509 4.013138 4.449280 4.449253 11 12 13 14 15 11 H 0.000000 12 H 2.511128 0.000000 13 H 2.524533 4.249526 0.000000 14 H 4.196138 4.906417 2.351838 0.000000 15 C 2.842864 4.662962 2.572074 3.467042 0.000000 16 C 2.187652 3.313419 2.780360 3.369375 1.519232 17 C 3.484649 3.862316 3.369344 2.780365 2.418133 18 C 4.365670 5.255486 3.466978 2.572074 2.298030 19 H 2.475168 3.349513 3.752759 4.442178 2.135820 20 H 4.195406 4.166863 4.442151 3.752757 3.175227 21 O 3.020955 5.238328 2.934984 4.375249 1.197458 22 O 5.523613 6.236075 4.375168 2.934951 3.423659 23 O 4.013110 5.543499 2.962740 2.962787 1.392915 16 17 18 19 20 16 C 0.000000 17 C 1.540143 0.000000 18 C 2.418131 1.519234 0.000000 19 H 1.093716 2.212687 3.175238 0.000000 20 H 2.212685 1.093716 2.135819 2.402222 0.000000 21 O 2.454679 3.594465 3.423660 2.780487 4.299423 22 O 3.594464 2.454681 1.197458 4.299437 2.780493 23 O 2.382691 2.382693 1.392916 3.134686 3.134678 21 22 23 21 O 0.000000 22 O 4.476678 0.000000 23 O 2.260745 2.260744 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2705546 0.9197038 0.6813432 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 834.6813986810 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= 7.16D-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= 0.000624 0.000000 0.000353 Rot= 1.000000 0.000000 -0.000075 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) = -612.755260357 A.U. after 12 cycles NFock= 12 Conv=0.29D-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=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= 2.18D-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= 1.96D-02 5.85D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.26D-04 1.54D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.96D-07 8.03D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.06D-10 1.69D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.56D-13 7.98D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.59D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.000213239 0.000056533 -0.000161656 2 6 0.000235692 0.000080608 0.000036151 3 6 0.001010191 0.000030910 0.000001930 4 6 0.001010343 -0.000031202 0.000001939 5 6 0.000235928 -0.000080691 0.000036127 6 6 0.000213406 -0.000056362 -0.000161617 7 1 -0.000034971 -0.000054338 0.000069384 8 1 0.000017747 0.000004678 -0.000003129 9 1 0.000100317 -0.000002660 -0.000042344 10 1 0.000100338 0.000002645 -0.000042339 11 1 0.000017780 -0.000004683 -0.000003146 12 1 -0.000034960 0.000054391 0.000069400 13 1 0.000118967 0.000009074 0.000031501 14 1 0.000118954 -0.000009117 0.000031502 15 6 -0.000487865 -0.000030340 0.000189081 16 6 -0.000063165 0.000043276 0.000724560 17 6 -0.000063233 -0.000043376 0.000724463 18 6 -0.000487867 0.000030412 0.000188972 19 1 -0.000028096 0.000029735 0.000068038 20 1 -0.000028096 -0.000029752 0.000068028 21 8 -0.000005656 -0.000210709 0.000296265 22 8 -0.000005433 0.000210868 0.000296181 23 8 -0.002153560 0.000000102 -0.002419293 ------------------------------------------------------------------- Cartesian Forces: Max 0.002419293 RMS 0.000462684 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 = 0.000000188 at pt 34 Maximum DWI gradient std dev = 0.036074627 at pt 33 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 = 0.26630 NET REACTION COORDINATE UP TO THIS POINT = 5.55778 # 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 2.388304 0.669383 -0.725968 2 6 0 1.179099 1.296469 -0.065442 3 6 0 1.117079 0.777577 1.399866 4 6 0 1.117041 -0.777548 1.399897 5 6 0 1.179053 -1.296501 -0.065391 6 6 0 2.388282 -0.669486 -0.725939 7 1 0 3.184656 1.278435 -1.144854 8 1 0 1.193489 2.388761 -0.091580 9 1 0 1.981306 1.166152 1.946591 10 1 0 1.981242 -1.166143 1.946648 11 1 0 1.193403 -2.388795 -0.091484 12 1 0 3.184613 -1.278583 -1.144798 13 1 0 0.227083 -1.175654 1.900482 14 1 0 0.227146 1.175746 1.900446 15 6 0 -1.372252 -1.149539 -0.134686 16 6 0 -0.077120 -0.769914 -0.833507 17 6 0 -0.077099 0.769894 -0.833527 18 6 0 -1.372214 1.149571 -0.134701 19 1 0 -0.091872 -1.198583 -1.839788 20 1 0 -0.091854 1.198536 -1.839820 21 8 0 -1.823024 -2.239915 0.070061 22 8 0 -1.822948 2.239964 0.070039 23 8 0 -2.026639 0.000029 0.302469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513839 0.000000 3 C 2.479293 1.555707 0.000000 4 C 2.868627 2.540199 1.555125 0.000000 5 C 2.400698 2.592970 2.540201 1.555707 0.000000 6 C 1.338869 2.400699 2.868623 2.479295 1.513838 7 H 1.086548 2.277655 3.316826 3.870123 3.437729 8 H 2.187760 1.092699 2.196853 3.500837 3.685383 9 H 2.748636 2.169976 1.093977 2.196314 3.279686 10 H 3.267680 3.279694 2.196314 1.093977 2.169977 11 H 3.344071 3.685383 3.500837 2.196853 1.092699 12 H 2.145716 3.437730 3.870117 3.316830 2.277655 13 H 3.869532 3.298876 2.204046 1.095947 2.187580 14 H 3.438759 2.187580 1.095947 2.204046 3.298886 15 C 4.218990 3.535130 3.502199 2.947864 2.556473 16 C 2.856827 2.537312 2.967962 2.532622 1.563735 17 C 2.469795 1.563736 2.532620 2.967950 2.537310 18 C 3.836884 2.556477 2.947856 3.502166 3.535115 19 H 3.298661 3.314959 3.982730 3.483433 2.184794 20 H 2.769811 2.184795 3.483432 3.982725 3.314968 21 O 5.180054 4.640810 4.417901 3.542734 3.149737 22 O 4.564537 3.149735 3.542707 4.417854 4.640790 23 O 4.582297 3.477481 3.419332 3.419313 3.477467 6 7 8 9 10 6 C 0.000000 7 H 2.145716 0.000000 8 H 3.344072 2.511366 0.000000 9 H 3.267662 3.319291 2.503911 0.000000 10 H 2.748648 4.120867 4.172801 2.332295 0.000000 11 H 2.187759 4.303864 4.777556 4.172791 2.503906 12 H 1.086548 2.557018 4.303865 4.120845 3.319304 13 H 3.438760 4.903454 4.196106 2.926342 1.754792 14 H 3.869533 4.246323 2.524558 1.754792 2.926334 15 C 3.836880 5.261265 4.370864 4.576078 3.946916 16 C 2.469790 3.864176 3.484556 3.964141 3.481826 17 C 2.856833 3.315809 2.187603 3.481825 3.964137 18 C 4.218988 4.669270 2.849611 3.946916 4.576047 19 H 2.769796 4.165836 4.192543 4.922063 4.316938 20 H 3.298683 3.350356 2.474891 4.316938 4.922070 21 O 4.564533 6.239524 5.527216 5.440182 4.375728 22 O 5.180052 5.241813 3.024426 4.375713 5.440136 23 O 4.582292 5.557578 4.028714 4.486268 4.486245 11 12 13 14 15 11 H 0.000000 12 H 2.511366 0.000000 13 H 2.524562 4.246329 0.000000 14 H 4.196116 4.903453 2.351400 0.000000 15 C 2.849598 4.669261 2.588526 3.479482 0.000000 16 C 2.187602 3.315803 2.780622 3.369373 1.519813 17 C 3.484555 3.864184 3.369345 2.780628 2.418682 18 C 4.370845 5.261264 3.479424 2.588525 2.299110 19 H 2.474895 3.350338 3.753915 4.441685 2.132874 20 H 4.192553 4.165862 4.441661 3.753914 3.171806 21 O 3.024416 5.241800 2.947207 4.384090 1.197513 22 O 5.527194 6.239525 4.384016 2.947174 3.425459 23 O 4.028691 5.557570 3.002523 3.002564 1.393139 16 17 18 19 20 16 C 0.000000 17 C 1.539808 0.000000 18 C 2.418682 1.519814 0.000000 19 H 1.093881 2.210810 3.171817 0.000000 20 H 2.210809 1.093882 2.132874 2.397118 0.000000 21 O 2.454693 3.594952 3.425459 2.780069 4.297387 22 O 3.594951 2.454695 1.197512 4.297402 2.780076 23 O 2.384089 2.384090 1.393139 3.125582 3.125574 21 22 23 21 O 0.000000 22 O 4.479879 0.000000 23 O 2.261155 2.261155 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2706346 0.9158598 0.6787134 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 833.9769177396 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= 7.26D-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= 0.000637 0.000000 0.000214 Rot= 1.000000 0.000000 -0.000148 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) = -612.755496156 A.U. after 11 cycles NFock= 11 Conv=0.69D-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=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= 2.18D-01 8.40D-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= 2.08D-02 5.85D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.31D-04 1.55D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.10D-07 8.02D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.23D-10 1.73D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.74D-13 8.00D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.44D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 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 0.000014194 0.000001389 -0.000187426 2 6 0.000165132 0.000010615 0.000139502 3 6 0.000670921 0.000010192 0.000138407 4 6 0.000671053 -0.000010374 0.000138376 5 6 0.000165243 -0.000010654 0.000139432 6 6 0.000014248 -0.000001264 -0.000187473 7 1 -0.000004497 0.000000155 -0.000026635 8 1 0.000014773 0.000000713 0.000010416 9 1 0.000064038 -0.000001181 -0.000019274 10 1 0.000064056 0.000001176 -0.000019286 11 1 0.000014791 -0.000000715 0.000010401 12 1 -0.000004488 -0.000000136 -0.000026642 13 1 0.000079829 0.000005586 0.000030309 14 1 0.000079808 -0.000005615 0.000030309 15 6 -0.000332473 -0.000027815 -0.000000002 16 6 -0.000001223 0.000015407 0.000434873 17 6 -0.000001226 -0.000015461 0.000434831 18 6 -0.000332453 0.000027855 -0.000000084 19 1 -0.000001162 0.000011291 0.000032468 20 1 -0.000001156 -0.000011300 0.000032464 21 8 -0.000012048 -0.000053722 0.000396627 22 8 -0.000011896 0.000053801 0.000396496 23 8 -0.001315465 0.000000057 -0.001898090 ------------------------------------------------------------------- Cartesian Forces: Max 0.001898090 RMS 0.000327186 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 = 0.000000021 at pt 105 Maximum DWI gradient std dev = 0.013265070 at pt 97 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 = 0.27754 NET REACTION COORDINATE UP TO THIS POINT = 5.83532 # 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 2.388050 0.669393 -0.729492 2 6 0 1.181698 1.296651 -0.062940 3 6 0 1.127965 0.777593 1.402399 4 6 0 1.127930 -0.777566 1.402429 5 6 0 1.181653 -1.296684 -0.062890 6 6 0 2.388029 -0.669494 -0.729464 7 1 0 3.182621 1.278409 -1.151837 8 1 0 1.196281 2.388944 -0.089041 9 1 0 1.995049 1.166389 1.944475 10 1 0 1.994989 -1.166382 1.944529 11 1 0 1.196199 -2.388978 -0.088948 12 1 0 3.182579 -1.278553 -1.151784 13 1 0 0.240336 -1.175557 1.907515 14 1 0 0.240395 1.175643 1.907479 15 6 0 -1.376408 -1.150034 -0.135666 16 6 0 -0.076681 -0.769904 -0.826590 17 6 0 -0.076660 0.769883 -0.826610 18 6 0 -1.376369 1.150066 -0.135681 19 1 0 -0.090845 -1.196489 -1.833954 20 1 0 -0.090826 1.196441 -1.833986 21 8 0 -1.822975 -2.240898 0.075984 22 8 0 -1.822898 2.240948 0.075960 23 8 0 -2.044644 0.000030 0.278659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514275 0.000000 3 C 2.478807 1.555483 0.000000 4 C 2.868219 2.540192 1.555159 0.000000 5 C 2.401086 2.593335 2.540193 1.555483 0.000000 6 C 1.338888 2.401086 2.868216 2.478809 1.514275 7 H 1.086562 2.278097 3.316105 3.869505 3.438136 8 H 2.188000 1.092702 2.196705 3.500848 3.685749 9 H 2.748010 2.169844 1.094003 2.196514 3.279917 10 H 3.267255 3.279925 2.196514 1.094003 2.169844 11 H 3.344315 3.685749 3.500849 2.196705 1.092702 12 H 2.145717 3.438137 3.869500 3.316108 2.278096 13 H 3.869150 3.298586 2.204047 1.096052 2.187063 14 H 3.438361 2.187063 1.096052 2.204047 3.298594 15 C 4.223043 3.540545 3.514722 2.962460 2.563294 16 C 2.855855 2.537189 2.968891 2.533707 1.563375 17 C 2.468669 1.563375 2.533706 2.968880 2.537188 18 C 3.841160 2.563296 2.962452 3.514692 3.540532 19 H 3.293369 3.312341 3.982020 3.483544 2.183108 20 H 2.764509 2.183109 3.483544 3.982016 3.312349 21 O 5.181826 4.643448 4.424784 3.550864 3.152557 22 O 4.566248 3.152552 3.550837 4.424741 4.643430 23 O 4.594910 3.493881 3.454395 3.454380 3.493869 6 7 8 9 10 6 C 0.000000 7 H 2.145717 0.000000 8 H 3.344316 2.511647 0.000000 9 H 3.267239 3.318136 2.503568 0.000000 10 H 2.748020 4.120067 4.172970 2.332772 0.000000 11 H 2.188000 4.304107 4.777922 4.172961 2.503564 12 H 1.086562 2.556962 4.304107 4.120048 3.318148 13 H 3.438363 4.902920 4.195918 2.926618 1.755068 14 H 3.869151 4.245783 2.524263 1.755068 2.926612 15 C 3.841158 5.264473 4.375530 4.589065 3.961539 16 C 2.468666 3.863214 3.484642 3.964858 3.482544 17 C 2.855860 3.314707 2.187634 3.482543 3.964854 18 C 4.223040 4.672627 2.855788 3.961537 4.589038 19 H 2.764496 4.160046 4.190077 4.920435 4.316080 20 H 3.293387 3.344772 2.474579 4.316080 4.920440 21 O 4.566247 6.240918 5.529789 5.447768 4.384393 22 O 5.181822 5.243013 3.027304 4.384375 5.447725 23 O 4.594906 5.568202 4.042983 4.522660 4.522641 11 12 13 14 15 11 H 0.000000 12 H 2.511647 0.000000 13 H 2.524267 4.245787 0.000000 14 H 4.195927 4.902919 2.351201 0.000000 15 C 2.855778 4.672620 2.605590 3.492458 0.000000 16 C 2.187634 3.314703 2.782154 3.370582 1.520251 17 C 3.484641 3.863220 3.370558 2.782159 2.419262 18 C 4.375514 5.264472 3.492408 2.605587 2.300100 19 H 2.474583 3.344757 3.756156 4.442415 2.130496 20 H 4.190086 4.160069 4.442395 3.756155 3.169062 21 O 3.027299 5.243004 2.957484 4.391426 1.197582 22 O 5.529769 6.240917 4.391359 2.957451 3.426790 23 O 4.042964 5.568196 3.042419 3.042454 1.393145 16 17 18 19 20 16 C 0.000000 17 C 1.539787 0.000000 18 C 2.419262 1.520252 0.000000 19 H 1.094056 2.209426 3.169073 0.000000 20 H 2.209425 1.094056 2.130496 2.392930 0.000000 21 O 2.455199 3.595705 3.426791 2.781892 4.296932 22 O 3.595705 2.455200 1.197582 4.296946 2.781899 23 O 2.384796 2.384797 1.393145 3.116428 3.116421 21 22 23 21 O 0.000000 22 O 4.481845 0.000000 23 O 2.260967 2.260967 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2703965 0.9123841 0.6765580 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 833.3347118676 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= 7.35D-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= 0.000568 0.000000 0.000168 Rot= 1.000000 0.000000 -0.000164 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) = -612.755660015 A.U. after 11 cycles NFock= 11 Conv=0.67D-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=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= 2.19D-01 8.45D-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= 2.19D-02 5.84D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.35D-04 1.56D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.21D-07 8.01D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.38D-10 1.79D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.89D-13 7.96D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.25D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 6.94D-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 -0.000025443 0.000003712 -0.000133908 2 6 0.000094402 0.000004489 0.000103837 3 6 0.000381841 0.000007185 0.000103014 4 6 0.000381938 -0.000007329 0.000102976 5 6 0.000094456 -0.000004518 0.000103761 6 6 -0.000025426 -0.000003639 -0.000133965 7 1 -0.000012527 -0.000001766 -0.000021785 8 1 0.000008387 0.000000366 0.000008152 9 1 0.000033976 -0.000001560 -0.000011585 10 1 0.000033986 0.000001558 -0.000011602 11 1 0.000008396 -0.000000368 0.000008138 12 1 -0.000012525 0.000001778 -0.000021794 13 1 0.000049532 0.000004526 0.000017164 14 1 0.000049514 -0.000004546 0.000017167 15 6 -0.000221331 -0.000025973 -0.000003521 16 6 -0.000000331 0.000012144 0.000258850 17 6 -0.000000323 -0.000012159 0.000258837 18 6 -0.000221314 0.000026004 -0.000003581 19 1 -0.000000160 0.000006594 0.000019375 20 1 -0.000000153 -0.000006597 0.000019375 21 8 0.000052662 0.000025432 0.000318813 22 8 0.000052719 -0.000025368 0.000318675 23 8 -0.000722277 0.000000035 -0.001316391 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316391 RMS 0.000211905 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 = 0.000000062 at pt 59 Maximum DWI gradient std dev = 0.021088561 at pt 97 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 = 0.27868 NET REACTION COORDINATE UP TO THIS POINT = 6.11401 # 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 2.387296 0.669402 -0.732990 2 6 0 1.183866 1.296822 -0.060485 3 6 0 1.137442 0.777594 1.404865 4 6 0 1.137409 -0.777572 1.404892 5 6 0 1.183823 -1.296856 -0.060438 6 6 0 2.387275 -0.669501 -0.732964 7 1 0 3.179777 1.278368 -1.159339 8 1 0 1.198625 2.389115 -0.086478 9 1 0 2.007035 1.166597 1.942801 10 1 0 2.006982 -1.166593 1.942850 11 1 0 1.198545 -2.389150 -0.086390 12 1 0 3.179736 -1.278509 -1.159289 13 1 0 0.251943 -1.175525 1.913899 14 1 0 0.251997 1.175602 1.913864 15 6 0 -1.380054 -1.150420 -0.136998 16 6 0 -0.076175 -0.769913 -0.820475 17 6 0 -0.076154 0.769892 -0.820495 18 6 0 -1.380016 1.150454 -0.137016 19 1 0 -0.089531 -1.194580 -1.828843 20 1 0 -0.089509 1.194532 -1.828876 21 8 0 -1.821734 -2.241568 0.083591 22 8 0 -1.821656 2.241620 0.083563 23 8 0 -2.061837 0.000031 0.253530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514649 0.000000 3 C 2.478763 1.555314 0.000000 4 C 2.868187 2.540197 1.555166 0.000000 5 C 2.401426 2.593678 2.540198 1.555314 0.000000 6 C 1.338903 2.401426 2.868184 2.478765 1.514649 7 H 1.086572 2.278482 3.316180 3.869553 3.438487 8 H 2.188225 1.092701 2.196553 3.500834 3.686092 9 H 2.748028 2.169728 1.094026 2.196677 3.280129 10 H 3.267360 3.280135 2.196677 1.094026 2.169728 11 H 3.344542 3.686092 3.500834 2.196553 1.092701 12 H 2.145705 3.438487 3.869549 3.316182 2.278482 13 H 3.869045 3.298359 2.204063 1.096131 2.186579 14 H 3.438252 2.186579 1.096131 2.204063 3.298365 15 C 4.226097 3.545213 3.525956 2.975578 2.569196 16 C 2.854466 2.537062 2.969811 2.534779 1.562984 17 C 2.467051 1.562985 2.534778 2.969803 2.537060 18 C 3.844377 2.569197 2.975569 3.525931 3.545202 19 H 3.287856 3.309942 3.981432 3.483723 2.181547 20 H 2.758857 2.181548 3.483722 3.981429 3.309948 21 O 5.182324 4.644846 4.429201 3.556071 3.153822 22 O 4.566608 3.153816 3.556046 4.429164 4.644830 23 O 4.606091 3.509254 3.487917 3.487905 3.509245 6 7 8 9 10 6 C 0.000000 7 H 2.145705 0.000000 8 H 3.344542 2.511922 0.000000 9 H 3.267347 3.318296 2.503207 0.000000 10 H 2.748036 4.120299 4.173089 2.333191 0.000000 11 H 2.188225 4.304322 4.778264 4.173082 2.503204 12 H 1.086572 2.556877 4.304322 4.120283 3.318305 13 H 3.438253 4.902917 4.195756 2.926896 1.755300 14 H 3.869046 4.245825 2.523903 1.755300 2.926891 15 C 3.844376 5.266522 4.379549 4.600708 3.974675 16 C 2.467049 3.861542 3.484727 3.965543 3.483226 17 C 2.854470 3.312770 2.187630 3.483225 3.965540 18 C 4.226094 4.674743 2.861158 3.974672 4.600685 19 H 2.758846 4.153563 4.187846 4.918948 4.315301 20 H 3.287872 3.338194 2.474322 4.315301 4.918953 21 O 4.566608 6.240988 5.531249 5.452680 4.389929 22 O 5.182320 5.242804 3.028657 4.389910 5.452644 23 O 4.606088 5.577174 4.056346 4.557438 4.557423 11 12 13 14 15 11 H 0.000000 12 H 2.511922 0.000000 13 H 2.523905 4.245829 0.000000 14 H 4.195763 4.902916 2.351127 0.000000 15 C 2.861151 4.674738 2.621112 3.504284 0.000000 16 C 2.187629 3.312767 2.783700 3.371844 1.520535 17 C 3.484726 3.861547 3.371826 2.783703 2.419696 18 C 4.379536 5.266521 3.504243 2.621108 2.300874 19 H 2.474325 3.338181 3.758336 4.443227 2.128319 20 H 4.187853 4.153581 4.443211 3.758336 3.166506 21 O 3.028656 5.242798 2.964222 4.396283 1.197641 22 O 5.531232 6.240986 4.396228 2.964191 3.427768 23 O 4.056332 5.577169 3.080964 3.080991 1.393154 16 17 18 19 20 16 C 0.000000 17 C 1.539805 0.000000 18 C 2.419695 1.520535 0.000000 19 H 1.094225 2.208189 3.166515 0.000000 20 H 2.208188 1.094225 2.128319 2.389112 0.000000 21 O 2.455622 3.596292 3.427768 2.784621 4.297082 22 O 3.596292 2.455622 1.197641 4.297095 2.784627 23 O 2.385195 2.385195 1.393154 3.106986 3.106980 21 22 23 21 O 0.000000 22 O 4.483188 0.000000 23 O 2.260818 2.260817 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2701642 0.9094871 0.6748093 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 832.7973684001 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= 7.43D-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= 0.000481 0.000000 0.000137 Rot= 1.000000 0.000000 -0.000154 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) = -612.755754226 A.U. after 11 cycles NFock= 11 Conv=0.66D-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=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= 2.19D-01 8.48D-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= 2.29D-02 5.84D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.38D-04 1.57D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.31D-07 7.99D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.51D-10 1.84D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.01D-13 7.86D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.14D-16 2.46D-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 -0.000015572 0.000004275 -0.000054915 2 6 0.000036966 0.000000979 0.000044809 3 6 0.000147948 0.000005535 0.000042807 4 6 0.000148001 -0.000005653 0.000042772 5 6 0.000036986 -0.000001004 0.000044742 6 6 -0.000015568 -0.000004239 -0.000054962 7 1 -0.000009252 -0.000002538 -0.000007027 8 1 0.000003269 0.000000076 0.000003139 9 1 0.000010749 -0.000001586 -0.000007154 10 1 0.000010750 0.000001584 -0.000007169 11 1 0.000003271 -0.000000078 0.000003127 12 1 -0.000009254 0.000002546 -0.000007033 13 1 0.000024974 0.000003366 0.000004932 14 1 0.000024961 -0.000003380 0.000004938 15 6 -0.000143357 -0.000031666 0.000019504 16 6 -0.000012810 0.000011072 0.000109473 17 6 -0.000012803 -0.000011063 0.000109477 18 6 -0.000143344 0.000031684 0.000019456 19 1 -0.000002569 0.000003172 0.000008511 20 1 -0.000002563 -0.000003171 0.000008513 21 8 0.000074720 0.000088074 0.000190022 22 8 0.000074703 -0.000088000 0.000189895 23 8 -0.000230205 0.000000013 -0.000707856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707856 RMS 0.000106613 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 = 0.000000072 at pt 105 Maximum DWI gradient std dev = 0.043211619 at pt 295 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 = 0.27855 NET REACTION COORDINATE UP TO THIS POINT = 6.39256 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. 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 2.397620 0.704814 -0.693657 2 6 0 1.493340 1.372154 0.115304 3 6 0 1.100473 0.779372 1.451155 4 6 0 1.100430 -0.779326 1.451184 5 6 0 1.493266 -1.372183 0.115356 6 6 0 2.397584 -0.704922 -0.693629 7 1 0 2.925378 1.239181 -1.480613 8 1 0 1.359907 2.445967 0.007298 9 1 0 1.841836 1.139236 2.176944 10 1 0 1.841775 -1.139203 2.176985 11 1 0 1.359782 -2.445994 0.007396 12 1 0 2.925315 -1.239349 -1.480563 13 1 0 0.143022 -1.183601 1.791498 14 1 0 0.143086 1.183713 1.791450 15 6 0 -1.423027 -1.137887 -0.188991 16 6 0 -0.363836 -0.694545 -1.120289 17 6 0 -0.363822 0.694528 -1.120304 18 6 0 -1.422991 1.137914 -0.189005 19 1 0 -0.055207 -1.343435 -1.926444 20 1 0 -0.055175 1.343397 -1.926470 21 8 0 -1.810426 -2.242749 0.083898 22 8 0 -1.810353 2.242791 0.083879 23 8 0 -1.970713 0.000025 0.415417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384732 0.000000 3 C 2.507662 1.513351 0.000000 4 C 2.913025 2.562776 1.558699 0.000000 5 C 2.405468 2.744337 2.562779 1.513352 0.000000 6 C 1.409736 2.405468 2.913026 2.507661 1.384733 7 H 1.087831 2.148340 3.483815 4.000030 3.378948 8 H 2.144714 1.087448 2.220262 3.543254 3.822006 9 H 2.956006 2.103820 1.098130 2.181121 3.267854 10 H 3.456870 3.267851 2.181121 1.098130 2.103819 11 H 3.390601 3.822007 3.543257 2.220263 1.087448 12 H 2.162741 3.378948 4.000031 3.483814 2.148341 13 H 3.850366 3.341388 2.210387 1.093565 2.160596 14 H 3.389399 2.160593 1.093564 2.210388 3.341390 15 C 4.271718 3.859806 3.568475 3.030937 2.941476 16 C 3.125038 3.040894 3.305897 2.960361 2.331274 17 C 2.794225 2.331299 2.960364 3.305878 3.040876 18 C 3.878056 2.941507 3.030932 3.568429 3.859764 19 H 3.425120 3.733786 4.153322 3.614151 2.562721 20 H 2.818478 2.562726 3.614138 4.153302 3.733778 21 O 5.196188 4.897283 4.413156 3.533293 3.416614 22 O 4.547194 3.416634 3.533263 4.413091 4.897236 23 O 4.561700 3.737977 3.333515 3.333485 3.737933 6 7 8 9 10 6 C 0.000000 7 H 2.162741 0.000000 8 H 3.390600 2.474047 0.000000 9 H 3.456872 3.815989 2.578210 0.000000 10 H 2.956002 4.495435 4.218196 2.278439 0.000000 11 H 2.144715 4.271508 4.891961 4.218197 2.578204 12 H 1.087831 2.478530 4.271508 4.495436 3.815986 13 H 3.389401 4.931338 4.223499 2.903465 1.742508 14 H 3.850367 4.295419 2.501427 1.742508 2.903467 15 C 3.878039 5.121266 4.541724 4.630580 4.031969 16 C 2.794207 3.832501 3.755736 4.370295 3.991799 17 C 3.125040 3.353402 2.703750 3.991808 4.370279 18 C 4.271708 4.537270 3.081243 4.031974 4.630537 19 H 2.818461 3.968950 4.483466 5.157540 4.525305 20 H 3.425133 3.015518 2.637721 4.525299 5.157525 21 O 4.547176 6.082711 5.660471 5.399785 4.351712 22 O 5.196178 5.087437 3.177687 4.351693 5.399723 23 O 4.561683 5.394641 4.152376 4.351587 4.351554 11 12 13 14 15 11 H 0.000000 12 H 2.474047 0.000000 13 H 2.501432 4.295422 0.000000 14 H 4.223503 4.931338 2.367315 0.000000 15 C 3.081191 4.537238 2.525260 3.429969 0.000000 16 C 2.703721 3.353376 2.995761 3.501863 1.478428 17 C 3.755715 3.832505 3.501835 2.995758 2.312359 18 C 4.541673 5.121257 3.429901 2.525252 2.275801 19 H 2.637720 3.015487 3.726652 4.499837 2.220793 20 H 4.483461 3.968971 4.499809 3.726625 3.323646 21 O 3.177637 5.087396 2.802437 4.297975 1.202193 22 O 5.660416 6.082707 4.297883 2.802386 3.413717 23 O 4.152311 5.394616 2.786116 2.786168 1.400041 16 17 18 19 20 16 C 0.000000 17 C 1.389073 0.000000 18 C 2.312359 1.478427 0.000000 19 H 1.079906 2.213233 3.323646 0.000000 20 H 2.213234 1.079906 2.220794 2.686832 0.000000 21 O 2.437134 3.488605 3.413718 2.816209 4.470227 22 O 3.488606 2.437134 1.202193 4.470229 2.816214 23 O 2.328706 2.328706 1.400042 3.310342 3.310343 21 22 23 21 O 0.000000 22 O 4.485540 0.000000 23 O 2.272803 2.272803 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1925647 0.8544840 0.6592150 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 813.3115898931 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= 7.69D-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= -0.006622 0.000001 -0.004356 Rot= 1.000000 0.000000 0.000415 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) = -612.679588014 A.U. after 16 cycles NFock= 16 Conv=0.57D-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= 2.33D-01 1.52D-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= 3.12D-02 5.28D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.86D-04 1.79D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.93D-07 8.42D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.99D-10 3.50D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.73D-13 1.05D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.47D-16 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 -0.000058601 0.000436021 0.000061661 2 6 0.002623935 0.000820548 0.001529426 3 6 0.000213157 0.000061732 0.000227913 4 6 0.000213041 -0.000061969 0.000228078 5 6 0.002624216 -0.000820612 0.001529388 6 6 -0.000058720 -0.000436049 0.000061752 7 1 -0.000161180 -0.000028338 -0.000038116 8 1 0.000172222 0.000037720 0.000098508 9 1 -0.000117524 -0.000037603 0.000113091 10 1 -0.000117523 0.000037619 0.000113128 11 1 0.000172213 -0.000037724 0.000098593 12 1 -0.000161124 0.000028329 -0.000038092 13 1 0.000009260 -0.000001927 -0.000098453 14 1 0.000009159 0.000001950 -0.000098352 15 6 -0.000485379 0.000061256 -0.000132098 16 6 -0.002380834 0.000197676 -0.002225076 17 6 -0.002380512 -0.000197427 -0.002224999 18 6 -0.000485460 -0.000061283 -0.000132187 19 1 0.000008964 0.000106873 0.000183534 20 1 0.000008877 -0.000106859 0.000183535 21 8 0.000222273 0.000042582 0.000105969 22 8 0.000222201 -0.000042601 0.000105811 23 8 -0.000092660 0.000000089 0.000346988 ------------------------------------------------------------------- Cartesian Forces: Max 0.002624216 RMS 0.000787400 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 = 0.000002149 at pt 28 Maximum DWI gradient std dev = 0.050201116 at pt 23 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 = 0.27898 NET REACTION COORDINATE UP TO THIS POINT = 0.27898 # 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 2.396788 0.707750 -0.692668 2 6 0 1.510558 1.377006 0.124714 3 6 0 1.101703 0.779524 1.452511 4 6 0 1.101660 -0.779480 1.452540 5 6 0 1.510485 -1.377037 0.124767 6 6 0 2.396753 -0.707858 -0.692639 7 1 0 2.915648 1.239019 -1.487583 8 1 0 1.371831 2.449872 0.014149 9 1 0 1.835649 1.137963 2.186681 10 1 0 1.835587 -1.137931 2.186724 11 1 0 1.371707 -2.449901 0.014248 12 1 0 2.915586 -1.239186 -1.487532 13 1 0 0.141668 -1.183924 1.785311 14 1 0 0.141733 1.184035 1.785265 15 6 0 -1.425798 -1.137251 -0.190174 16 6 0 -0.379420 -0.690804 -1.133293 17 6 0 -0.379405 0.690789 -1.133307 18 6 0 -1.425763 1.137279 -0.190188 19 1 0 -0.050179 -1.346555 -1.924939 20 1 0 -0.050147 1.346518 -1.924965 21 8 0 -1.809578 -2.242855 0.084588 22 8 0 -1.809505 2.242896 0.084569 23 8 0 -1.971261 0.000025 0.417061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378921 0.000000 3 C 2.506828 1.512346 0.000000 4 C 2.913953 2.565297 1.559004 0.000000 5 C 2.408333 2.754043 2.565299 1.512347 0.000000 6 C 1.415608 2.408333 2.913954 2.506828 1.378921 7 H 1.087820 2.143087 3.485066 4.001151 3.379038 8 H 2.141289 1.087433 2.220792 3.545515 3.831017 9 H 2.964896 2.101079 1.098254 2.180433 3.268401 10 H 3.465888 3.268400 2.180433 1.098254 2.101078 11 H 3.394301 3.831018 3.545517 2.220792 1.087433 12 H 2.165991 3.379039 4.001152 3.485065 2.143087 13 H 3.847645 3.345116 2.210781 1.093571 2.160638 14 H 3.384121 2.160636 1.093571 2.210782 3.345119 15 C 4.274189 3.878509 3.572213 3.035549 2.962843 16 C 3.139655 3.070902 3.322946 2.981274 2.371786 17 C 2.810996 2.371807 2.981276 3.322928 3.070885 18 C 3.879288 2.962872 3.035545 3.572168 3.878469 19 H 3.424370 3.748969 4.153819 3.613264 2.576411 20 H 2.813196 2.576415 3.613251 4.153801 3.748963 21 O 5.196509 4.912057 4.413790 3.533846 3.431337 22 O 4.544632 3.431355 3.533816 4.413727 4.912012 23 O 4.562042 3.755610 3.335099 3.335070 3.755567 6 7 8 9 10 6 C 0.000000 7 H 2.165991 0.000000 8 H 3.394300 2.470776 0.000000 9 H 3.465888 3.831034 2.579947 0.000000 10 H 2.964894 4.507433 4.219891 2.275894 0.000000 11 H 2.141289 4.271694 4.899773 4.219890 2.579942 12 H 1.087820 2.478204 4.271694 4.507432 3.831032 13 H 3.384122 4.927215 4.225493 2.902039 1.741439 14 H 3.847646 4.290590 2.500468 1.741439 2.902040 15 C 3.879271 5.116452 4.553672 4.632826 4.035626 16 C 2.810979 3.834998 3.774566 4.390119 4.016054 17 C 3.139658 3.359083 2.734567 4.016061 4.390103 18 C 4.274179 4.532265 3.096964 4.035631 4.632784 19 H 2.813179 3.958864 4.493889 5.160872 4.528290 20 H 3.424384 2.999800 2.645671 4.528284 5.160858 21 O 4.544614 6.076423 5.669922 5.397815 4.350524 22 O 5.196500 5.080010 3.188840 4.350506 5.397754 23 O 4.562025 5.389309 4.164175 4.349600 4.349568 11 12 13 14 15 11 H 0.000000 12 H 2.470776 0.000000 13 H 2.500472 4.290592 0.000000 14 H 4.225497 4.927216 2.367959 0.000000 15 C 3.096913 4.532234 2.522235 3.427518 0.000000 16 C 2.734541 3.359059 3.005486 3.507791 1.477732 17 C 3.774547 3.835003 3.507762 3.005484 2.307849 18 C 4.553623 5.116443 3.427450 2.522230 2.274530 19 H 2.645672 2.999770 3.718765 4.495145 2.223858 20 H 4.493886 3.958887 4.495117 3.718739 3.327314 21 O 3.188792 5.079970 2.796632 4.294588 1.202140 22 O 5.669868 6.076421 4.294496 2.796584 3.412933 23 O 4.164112 5.389285 2.781782 2.781834 1.399879 16 17 18 19 20 16 C 0.000000 17 C 1.381593 0.000000 18 C 2.307848 1.477731 0.000000 19 H 1.079404 2.210394 3.327314 0.000000 20 H 2.210395 1.079404 2.223859 2.693073 0.000000 21 O 2.436688 3.483522 3.412934 2.817275 4.474092 22 O 3.483522 2.436688 1.202140 4.474094 2.817279 23 O 2.326972 2.326972 1.399881 3.314935 3.314936 21 22 23 21 O 0.000000 22 O 4.485751 0.000000 23 O 2.273145 2.273145 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1890572 0.8509665 0.6576210 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 812.3643324096 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= 7.67D-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 0.000000 0.000094 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) = -612.680339723 A.U. after 13 cycles NFock= 13 Conv=0.28D-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= 2.34D-01 1.50D-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= 3.17D-02 5.46D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.87D-04 1.90D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.94D-07 8.82D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.75D-10 3.30D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.71D-13 9.73D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.48D-16 3.49D-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 -0.000128368 0.000718601 0.000171881 2 6 0.004668810 0.001379836 0.002683170 3 6 0.000410227 0.000071010 0.000417636 4 6 0.000410243 -0.000071109 0.000417683 5 6 0.004668986 -0.001380045 0.002683371 6 6 -0.000128337 -0.000718596 0.000171954 7 1 -0.000238046 -0.000018792 -0.000115897 8 1 0.000314444 0.000096149 0.000184486 9 1 -0.000187777 -0.000043580 0.000224447 10 1 -0.000187792 0.000043599 0.000224453 11 1 0.000314454 -0.000096162 0.000184493 12 1 -0.000238030 0.000018794 -0.000115899 13 1 -0.000018790 -0.000004964 -0.000167643 14 1 -0.000018795 0.000004952 -0.000167626 15 6 -0.000858029 0.000149962 -0.000322563 16 6 -0.004270623 0.000589475 -0.003791796 17 6 -0.004270537 -0.000589343 -0.003791618 18 6 -0.000858076 -0.000149912 -0.000322546 19 1 0.000044191 0.000060817 0.000159954 20 1 0.000044209 -0.000060788 0.000159960 21 8 0.000360072 0.000005357 0.000252711 22 8 0.000359957 -0.000005307 0.000252555 23 8 -0.000192393 0.000000046 0.000606835 ------------------------------------------------------------------- Cartesian Forces: Max 0.004668986 RMS 0.001387251 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 = 0.000002765 at pt 14 Maximum DWI gradient std dev = 0.026170290 at pt 12 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 = 0.27889 NET REACTION COORDINATE UP TO THIS POINT = 0.55787 # 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 2.396135 0.710474 -0.691824 2 6 0 1.527583 1.381782 0.134208 3 6 0 1.103119 0.779664 1.454039 4 6 0 1.103077 -0.779620 1.454069 5 6 0 1.527510 -1.381813 0.134261 6 6 0 2.396099 -0.710583 -0.691795 7 1 0 2.906745 1.239031 -1.493860 8 1 0 1.385234 2.454043 0.022057 9 1 0 1.828980 1.136891 2.196981 10 1 0 1.828918 -1.136858 2.197024 11 1 0 1.385110 -2.454072 0.022156 12 1 0 2.906684 -1.239198 -1.493809 13 1 0 0.140245 -1.184074 1.778675 14 1 0 0.140310 1.184184 1.778629 15 6 0 -1.428837 -1.136644 -0.191539 16 6 0 -0.395013 -0.687531 -1.146444 17 6 0 -0.394998 0.687516 -1.146457 18 6 0 -1.428801 1.136672 -0.191553 19 1 0 -0.046254 -1.349319 -1.924042 20 1 0 -0.046222 1.349282 -1.924066 21 8 0 -1.808687 -2.242974 0.085383 22 8 0 -1.808615 2.243016 0.085363 23 8 0 -1.971818 0.000025 0.418667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373814 0.000000 3 C 2.506274 1.511513 0.000000 4 C 2.915002 2.567859 1.559284 0.000000 5 C 2.411347 2.763596 2.567861 1.511514 0.000000 6 C 1.421057 2.411347 2.915003 2.506273 1.373815 7 H 1.087822 2.138474 3.486287 4.002307 3.379629 8 H 2.138125 1.087467 2.221195 3.547794 3.840133 9 H 2.974675 2.099010 1.098384 2.179878 3.269491 10 H 3.475603 3.269490 2.179878 1.098384 2.099009 11 H 3.397983 3.840134 3.547796 2.221195 1.087467 12 H 2.169116 3.379630 4.002307 3.486287 2.138474 13 H 3.844699 3.348521 2.211059 1.093616 2.160486 14 H 3.378799 2.160484 1.093616 2.211060 3.348524 15 C 4.276978 3.897307 3.576447 3.040736 2.984333 16 C 3.154616 3.101371 3.340595 3.002569 2.412121 17 C 2.828009 2.412141 3.002571 3.340577 3.101355 18 C 3.880986 2.984361 3.040732 3.576402 3.897269 19 H 3.424379 3.764607 4.155125 3.613468 2.591216 20 H 2.809199 2.591218 3.613454 4.155106 3.764602 21 O 5.196868 4.926656 4.414542 3.534555 3.445896 22 O 4.542315 3.445915 3.534525 4.414480 4.926612 23 O 4.562559 3.773060 3.336926 3.336897 3.773018 6 7 8 9 10 6 C 0.000000 7 H 2.169116 0.000000 8 H 3.397983 2.467641 0.000000 9 H 3.475603 3.846338 2.581103 0.000000 10 H 2.974674 4.519866 4.221600 2.273749 0.000000 11 H 2.138125 4.272317 4.908115 4.221599 2.581098 12 H 1.087822 2.478230 4.272317 4.519865 3.846336 13 H 3.378800 4.922849 4.227481 2.900635 1.740362 14 H 3.844700 4.285482 2.499584 1.740362 2.900636 15 C 3.880969 5.112450 4.567018 4.635446 4.039579 16 C 2.827993 3.838483 3.795282 4.410573 4.040611 17 C 3.154619 3.365466 2.766815 4.040618 4.410557 18 C 4.276968 4.528073 3.114465 4.039583 4.635404 19 H 2.809182 3.950293 4.505776 5.165324 4.532614 20 H 3.424393 2.986176 2.656493 4.532606 5.165310 21 O 4.542297 6.070723 5.680415 5.395828 4.349102 22 O 5.196859 5.073120 3.201439 4.349085 5.395767 23 O 4.562543 5.384541 4.177237 4.347520 4.347488 11 12 13 14 15 11 H 0.000000 12 H 2.467642 0.000000 13 H 2.499588 4.285484 0.000000 14 H 4.227485 4.922850 2.368258 0.000000 15 C 3.114415 4.528042 2.519129 3.424913 0.000000 16 C 2.766791 3.365443 3.014859 3.513679 1.477273 17 C 3.795263 3.838487 3.513650 3.014857 2.303965 18 C 4.566970 5.112442 3.424845 2.519124 2.273316 19 H 2.656496 2.986147 3.711091 4.490347 2.226730 20 H 4.505774 3.950317 4.490318 3.711065 3.330631 21 O 3.201391 5.073080 2.790492 4.290814 1.202056 22 O 5.680362 6.070720 4.290723 2.790445 3.412186 23 O 4.177174 5.384517 2.777143 2.777196 1.399714 16 17 18 19 20 16 C 0.000000 17 C 1.375048 0.000000 18 C 2.303964 1.477272 0.000000 19 H 1.079006 2.207931 3.330631 0.000000 20 H 2.207931 1.079006 2.226731 2.698602 0.000000 21 O 2.436242 3.479041 3.412186 2.818258 4.477553 22 O 3.479041 2.436242 1.202056 4.477554 2.818261 23 O 2.325644 2.325645 1.399715 3.319158 3.319159 21 22 23 21 O 0.000000 22 O 4.485990 0.000000 23 O 2.273485 2.273485 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1854397 0.8473134 0.6559584 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 811.3709498964 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= 7.67D-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= 0.000007 0.000000 0.000116 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) = -612.681449978 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= 2.35D-01 1.48D-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= 3.21D-02 5.59D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.89D-04 2.00D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.83D-07 8.89D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.77D-10 3.38D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.71D-13 9.65D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.52D-16 3.06D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146940 0.000879520 0.000206712 2 6 0.006115639 0.001758205 0.003539871 3 6 0.000616965 0.000080241 0.000626355 4 6 0.000616988 -0.000080322 0.000626401 5 6 0.006115806 -0.001758444 0.003540101 6 6 -0.000146923 -0.000879518 0.000206786 7 1 -0.000275760 -0.000010487 -0.000150325 8 1 0.000450061 0.000135801 0.000269502 9 1 -0.000244518 -0.000047951 0.000308275 10 1 -0.000244527 0.000047977 0.000308287 11 1 0.000450063 -0.000135816 0.000269510 12 1 -0.000275749 0.000010493 -0.000150321 13 1 -0.000023703 -0.000000920 -0.000224102 14 1 -0.000023704 0.000000904 -0.000224086 15 6 -0.001212943 0.000192071 -0.000517480 16 6 -0.005657865 0.000769231 -0.004970852 17 6 -0.005657760 -0.000769062 -0.004970667 18 6 -0.001212999 -0.000192021 -0.000517452 19 1 0.000042982 0.000036850 0.000130686 20 1 0.000042995 -0.000036838 0.000130715 21 8 0.000472050 -0.000021828 0.000397345 22 8 0.000471941 0.000021867 0.000397190 23 8 -0.000272097 0.000000045 0.000767547 ------------------------------------------------------------------- Cartesian Forces: Max 0.006115806 RMS 0.001826239 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 = 0.000002479 at pt 19 Maximum DWI gradient std dev = 0.015451093 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27891 NET REACTION COORDINATE UP TO THIS POINT = 0.83678 # 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 2.395631 0.712964 -0.691138 2 6 0 1.544388 1.386426 0.143765 3 6 0 1.104827 0.779791 1.455799 4 6 0 1.104784 -0.779746 1.455829 5 6 0 1.544315 -1.386458 0.143819 6 6 0 2.395596 -0.713072 -0.691109 7 1 0 2.898757 1.239216 -1.499396 8 1 0 1.400132 2.458431 0.031034 9 1 0 1.822091 1.135987 2.207712 10 1 0 1.822028 -1.135953 2.207756 11 1 0 1.400008 -2.458461 0.031133 12 1 0 2.898697 -1.239383 -1.499344 13 1 0 0.138963 -1.184082 1.771779 14 1 0 0.139028 1.184192 1.771733 15 6 0 -1.432178 -1.136083 -0.193126 16 6 0 -0.410628 -0.684708 -1.159718 17 6 0 -0.410612 0.684693 -1.159731 18 6 0 -1.432143 1.136110 -0.193140 19 1 0 -0.043595 -1.351722 -1.923883 20 1 0 -0.043562 1.351685 -1.923907 21 8 0 -1.807771 -2.243113 0.086294 22 8 0 -1.807699 2.243155 0.086274 23 8 0 -1.972406 0.000025 0.420197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369391 0.000000 3 C 2.505989 1.510846 0.000000 4 C 2.916151 2.570421 1.559537 0.000000 5 C 2.414429 2.772885 2.570423 1.510846 0.000000 6 C 1.426036 2.414429 2.916151 2.505989 1.369391 7 H 1.087822 2.134470 3.487468 4.003486 3.380655 8 H 2.135230 1.087526 2.221485 3.550079 3.849245 9 H 2.985168 2.097550 1.098507 2.179425 3.271016 10 H 3.485843 3.271015 2.179424 1.098507 2.097549 11 H 3.401599 3.849245 3.550081 2.221485 1.087526 12 H 2.172079 3.380656 4.003486 3.487468 2.134471 13 H 3.841523 3.351591 2.211229 1.093674 2.160145 14 H 3.373433 2.160143 1.093674 2.211229 3.351594 15 C 4.280083 3.916183 3.581329 3.046671 3.005949 16 C 3.169880 3.132212 3.358912 3.024333 2.452237 17 C 2.845238 2.452255 3.024334 3.358893 3.132196 18 C 3.883157 3.005977 3.046667 3.581285 3.916145 19 H 3.425261 3.780782 4.157459 3.615022 2.607309 20 H 2.806661 2.607309 3.615007 4.157440 3.780777 21 O 5.197248 4.941036 4.415509 3.535541 3.460297 22 O 4.540247 3.460315 3.535512 4.415447 4.940993 23 O 4.563233 3.790298 3.339142 3.339113 3.790257 6 7 8 9 10 6 C 0.000000 7 H 2.172079 0.000000 8 H 3.401599 2.464666 0.000000 9 H 3.485842 3.861672 2.581634 0.000000 10 H 2.985168 4.532521 4.223235 2.271941 0.000000 11 H 2.135231 4.273357 4.916892 4.223234 2.581630 12 H 1.087822 2.478598 4.273357 4.532519 3.861671 13 H 3.373434 4.918274 4.229497 2.899255 1.739282 14 H 3.841524 4.280119 2.498821 1.739282 2.899255 15 C 3.883140 5.109342 4.581785 4.638598 4.044019 16 C 2.845222 3.843031 3.817861 4.431653 4.065496 17 C 3.169883 3.372653 2.800511 4.065501 4.431637 18 C 4.280074 4.524779 3.133779 4.044023 4.638556 19 H 2.806645 3.943423 4.519216 5.171030 4.538452 20 H 3.425275 2.974912 2.670381 4.538442 5.171016 21 O 4.540229 6.065677 5.691944 5.393944 4.347625 22 O 5.197239 5.066851 3.215522 4.347608 5.393883 23 O 4.563217 5.380396 4.191566 4.345552 4.345520 11 12 13 14 15 11 H 0.000000 12 H 2.464666 0.000000 13 H 2.498824 4.280121 0.000000 14 H 4.229501 4.918276 2.368274 0.000000 15 C 3.133729 4.524748 2.516275 3.422431 0.000000 16 C 2.800488 3.372631 3.024087 3.519704 1.477025 17 C 3.817843 3.843036 3.519674 3.024085 2.300684 18 C 4.581738 5.109335 3.422363 2.516270 2.272193 19 H 2.670384 2.974884 3.703964 4.485732 2.229390 20 H 4.519214 3.943447 4.485702 3.703937 3.333594 21 O 3.215473 5.066810 2.784274 4.286859 1.201942 22 O 5.691891 6.065675 4.286768 2.784227 3.411500 23 O 4.191504 5.380373 2.772501 2.772554 1.399554 16 17 18 19 20 16 C 0.000000 17 C 1.369401 0.000000 18 C 2.300683 1.477025 0.000000 19 H 1.078688 2.205814 3.333593 0.000000 20 H 2.205815 1.078688 2.229391 2.703407 0.000000 21 O 2.435813 3.475153 3.411500 2.819168 4.480616 22 O 3.475153 2.435813 1.201942 4.480618 2.819171 23 O 2.324681 2.324682 1.399556 3.322987 3.322988 21 22 23 21 O 0.000000 22 O 4.486269 0.000000 23 O 2.273822 2.273822 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1817166 0.8435090 0.6542235 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 810.3298536311 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= 7.69D-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= 0.000029 0.000000 0.000139 Rot= 1.000000 0.000000 0.000039 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) = -612.682813865 A.U. after 12 cycles NFock= 12 Conv=0.90D-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= 2.36D-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= 3.25D-02 5.67D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.91D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.84D-07 9.30D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.81D-10 3.43D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.70D-13 9.28D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.66D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-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 -0.000132572 0.000935075 0.000204275 2 6 0.007040891 0.001965508 0.004121712 3 6 0.000837062 0.000082374 0.000832811 4 6 0.000837089 -0.000082445 0.000832860 5 6 0.007041046 -0.001965761 0.004121956 6 6 -0.000132561 -0.000935075 0.000204350 7 1 -0.000279832 -0.000000774 -0.000159975 8 1 0.000572949 0.000165304 0.000349210 9 1 -0.000285056 -0.000046347 0.000372039 10 1 -0.000285066 0.000046378 0.000372052 11 1 0.000572948 -0.000165321 0.000349220 12 1 -0.000279823 0.000000780 -0.000159971 13 1 -0.000022696 0.000005278 -0.000265759 14 1 -0.000022697 -0.000005294 -0.000265741 15 6 -0.001528066 0.000208440 -0.000713982 16 6 -0.006602693 0.000806040 -0.005784796 17 6 -0.006602581 -0.000805857 -0.005784595 18 6 -0.001528123 -0.000208392 -0.000713948 19 1 0.000014988 0.000022247 0.000086910 20 1 0.000015003 -0.000022233 0.000086940 21 8 0.000552882 -0.000048450 0.000536805 22 8 0.000552775 0.000048480 0.000536651 23 8 -0.000335865 0.000000043 0.000840975 ------------------------------------------------------------------- Cartesian Forces: Max 0.007041046 RMS 0.002121302 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 = 0.000002107 at pt 19 Maximum DWI gradient std dev = 0.010994977 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 1.11569 # 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 2.395266 0.715210 -0.690585 2 6 0 1.560951 1.390890 0.153356 3 6 0 1.106859 0.779900 1.457815 4 6 0 1.106816 -0.779856 1.457845 5 6 0 1.560879 -1.390922 0.153411 6 6 0 2.395230 -0.715318 -0.690556 7 1 0 2.891746 1.239555 -1.504172 8 1 0 1.416539 2.463000 0.041078 9 1 0 1.815066 1.135283 2.218813 10 1 0 1.815003 -1.135248 2.218857 11 1 0 1.416415 -2.463030 0.041178 12 1 0 2.891686 -1.239722 -1.504121 13 1 0 0.137875 -1.183939 1.764684 14 1 0 0.137940 1.184049 1.764639 15 6 0 -1.435827 -1.135571 -0.194964 16 6 0 -0.426254 -0.682300 -1.173087 17 6 0 -0.426238 0.682286 -1.173099 18 6 0 -1.435792 1.135598 -0.194978 19 1 0 -0.042339 -1.353781 -1.924599 20 1 0 -0.042305 1.353745 -1.924622 21 8 0 -1.806836 -2.243273 0.087329 22 8 0 -1.806764 2.243315 0.087308 23 8 0 -1.973027 0.000025 0.421619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365599 0.000000 3 C 2.505953 1.510339 0.000000 4 C 2.917374 2.572949 1.559755 0.000000 5 C 2.417504 2.781813 2.572950 1.510339 0.000000 6 C 1.430529 2.417503 2.917375 2.505953 1.365599 7 H 1.087821 2.131036 3.488621 4.004689 3.382041 8 H 2.132606 1.087603 2.221682 3.552361 3.858260 9 H 2.996279 2.096669 1.098623 2.179093 3.272951 10 H 3.496534 3.272951 2.179093 1.098623 2.096668 11 H 3.405119 3.858261 3.552362 2.221682 1.087603 12 H 2.174863 3.382041 4.004690 3.488621 2.131036 13 H 3.838089 3.354291 2.211280 1.093746 2.159626 14 H 3.368004 2.159624 1.093746 2.211281 3.354294 15 C 4.283492 3.935100 3.586915 3.053415 3.027676 16 C 3.185407 3.163314 3.377885 3.046575 2.492076 17 C 2.862654 2.492093 3.046576 3.377866 3.163299 18 C 3.885789 3.027703 3.053411 3.586871 3.935063 19 H 3.427160 3.797585 4.161006 3.618131 2.624845 20 H 2.805766 2.624843 3.618115 4.160987 3.797581 21 O 5.197638 4.955149 4.416722 3.536846 3.474533 22 O 4.538423 3.474551 3.536817 4.416660 4.955106 23 O 4.564041 3.807292 3.341796 3.341768 3.807252 6 7 8 9 10 6 C 0.000000 7 H 2.174863 0.000000 8 H 3.405119 2.461880 0.000000 9 H 3.496533 3.876948 2.581508 0.000000 10 H 2.996279 4.545328 4.224794 2.270531 0.000000 11 H 2.132606 4.274792 4.926030 4.224792 2.581504 12 H 1.087821 2.479277 4.274792 4.545326 3.876947 13 H 3.368005 4.913507 4.231544 2.897929 1.738218 14 H 3.838090 4.274535 2.498238 1.738219 2.897929 15 C 3.885772 5.107165 4.597980 4.642349 4.049004 16 C 2.862639 3.848671 3.842264 4.453325 4.090682 17 C 3.185409 3.380706 2.835665 4.090687 4.453309 18 C 4.283483 4.522431 3.154919 4.049008 4.642307 19 H 2.805751 3.938401 4.534316 5.178151 4.545954 20 H 3.427174 2.966222 2.687499 4.545944 5.178136 21 O 4.538405 6.061324 5.704498 5.392221 4.346132 22 O 5.197629 5.061259 3.231112 4.346114 5.392160 23 O 4.564025 5.376906 4.207162 4.343773 4.343741 11 12 13 14 15 11 H 0.000000 12 H 2.461880 0.000000 13 H 2.498241 4.274537 0.000000 14 H 4.231548 4.913508 2.367988 0.000000 15 C 3.154869 4.522400 2.513782 3.420149 0.000000 16 C 2.835642 3.380684 3.033213 3.525876 1.476962 17 C 3.842246 3.848676 3.525846 3.033211 2.297961 18 C 4.597932 5.107158 3.420082 2.513778 2.271169 19 H 2.687503 2.966194 3.697584 4.481468 2.231829 20 H 4.534314 3.938425 4.481437 3.697557 3.336212 21 O 3.231064 5.061219 2.778059 4.282764 1.201808 22 O 5.704446 6.061322 4.282673 2.778014 3.410886 23 O 4.207100 5.376883 2.767942 2.767995 1.399406 16 17 18 19 20 16 C 0.000000 17 C 1.364586 0.000000 18 C 2.297960 1.476961 0.000000 19 H 1.078447 2.204019 3.336212 0.000000 20 H 2.204019 1.078447 2.231830 2.707525 0.000000 21 O 2.435425 3.471834 3.410886 2.820018 4.483309 22 O 3.471834 2.435424 1.201808 4.483310 2.820021 23 O 2.324040 2.324040 1.399407 3.326422 3.326423 21 22 23 21 O 0.000000 22 O 4.486589 0.000000 23 O 2.274150 2.274150 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1779048 0.8395556 0.6524199 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 809.2438273430 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= 7.73D-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= 0.000052 0.000000 0.000160 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) = -612.684341889 A.U. after 12 cycles NFock= 12 Conv=0.78D-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= 2.36D-01 1.43D-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= 3.29D-02 5.71D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-04 2.21D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.86D-07 9.59D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.86D-10 3.49D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.71D-13 8.73D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.69D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.000101047 0.000915513 0.000185742 2 6 0.007542632 0.002029660 0.004467174 3 6 0.001057160 0.000079270 0.001026759 4 6 0.001057188 -0.000079333 0.001026809 5 6 0.007542774 -0.002029914 0.004467419 6 6 -0.000101039 -0.000915516 0.000185815 7 1 -0.000260330 0.000008479 -0.000152244 8 1 0.000676896 0.000183758 0.000418029 9 1 -0.000309413 -0.000040548 0.000414838 10 1 -0.000309425 0.000040583 0.000414852 11 1 0.000676894 -0.000183778 0.000418040 12 1 -0.000260321 -0.000008474 -0.000152239 13 1 -0.000015605 0.000012496 -0.000292178 14 1 -0.000015606 -0.000012513 -0.000292159 15 6 -0.001791843 0.000204942 -0.000901448 16 6 -0.007178136 0.000757651 -0.006281116 17 6 -0.007178017 -0.000757460 -0.006280909 18 6 -0.001791898 -0.000204892 -0.000901409 19 1 -0.000030986 0.000013701 0.000032824 20 1 -0.000030971 -0.000013686 0.000032855 21 8 0.000603948 -0.000071349 0.000663237 22 8 0.000603843 0.000071370 0.000663082 23 8 -0.000386699 0.000000040 0.000836227 ------------------------------------------------------------------- Cartesian Forces: Max 0.007542774 RMS 0.002296781 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 = 0.000001730 at pt 67 Maximum DWI gradient std dev = 0.008467507 at pt 25 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 = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 1.39461 # 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 2.395022 0.717216 -0.690134 2 6 0 1.577261 1.395130 0.162950 3 6 0 1.109244 0.779990 1.460103 4 6 0 1.109201 -0.779946 1.460132 5 6 0 1.577190 -1.395163 0.163005 6 6 0 2.394986 -0.717324 -0.690105 7 1 0 2.885734 1.240027 -1.508194 8 1 0 1.434403 2.467691 0.052141 9 1 0 1.808018 1.134796 2.230195 10 1 0 1.807954 -1.134760 2.230239 11 1 0 1.434279 -2.467721 0.052242 12 1 0 2.885674 -1.240194 -1.508142 13 1 0 0.137050 -1.183647 1.757479 14 1 0 0.137115 1.183756 1.757435 15 6 0 -1.439781 -1.135112 -0.197069 16 6 0 -0.441886 -0.680264 -1.186515 17 6 0 -0.441870 0.680251 -1.186527 18 6 0 -1.439746 1.135140 -0.197082 19 1 0 -0.042583 -1.355517 -1.926293 20 1 0 -0.042549 1.355481 -1.926316 21 8 0 -1.805890 -2.243452 0.088488 22 8 0 -1.805818 2.243494 0.088467 23 8 0 -1.973687 0.000025 0.422901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362370 0.000000 3 C 2.506130 1.509981 0.000000 4 C 2.918643 2.575406 1.559937 0.000000 5 C 2.420504 2.790292 2.575408 1.509981 0.000000 6 C 1.434540 2.420504 2.918643 2.506130 1.362370 7 H 1.087820 2.128117 3.489747 4.005911 3.383699 8 H 2.130240 1.087692 2.221805 3.554622 3.867081 9 H 3.007868 2.096312 1.098733 2.178893 3.275247 10 H 3.507570 3.275247 2.178893 1.098732 2.096311 11 H 3.408515 3.867081 3.554624 2.221805 1.087692 12 H 2.177459 3.383700 4.005911 3.489748 2.128117 13 H 3.834388 3.356609 2.211214 1.093832 2.158955 14 H 3.362499 2.158954 1.093832 2.211214 3.356612 15 C 4.287184 3.954021 3.593238 3.061008 3.049490 16 C 3.201154 3.194569 3.397489 3.069291 2.531590 17 C 2.880230 2.531606 3.069291 3.397470 3.194554 18 C 3.888857 3.049517 3.061004 3.593195 3.953985 19 H 3.430193 3.815087 4.165906 3.622950 2.643937 20 H 2.806649 2.643934 3.622934 4.165887 3.815083 21 O 5.198025 4.968957 4.418205 3.538505 3.488607 22 O 4.536827 3.488624 3.538476 4.418144 4.968916 23 O 4.564957 3.824020 3.344936 3.344908 3.823980 6 7 8 9 10 6 C 0.000000 7 H 2.177459 0.000000 8 H 3.408514 2.459302 0.000000 9 H 3.507568 3.892056 2.580719 0.000000 10 H 3.007868 4.558191 4.226263 2.269556 0.000000 11 H 2.130240 4.276573 4.935412 4.226261 2.580716 12 H 1.087820 2.480221 4.276573 4.558188 3.892055 13 H 3.362499 4.908573 4.233624 2.896682 1.737185 14 H 3.834389 4.268771 2.497893 1.737186 2.896682 15 C 3.888839 5.105920 4.615542 4.646750 4.054579 16 C 2.880215 3.855392 3.868378 4.475535 4.116134 17 C 3.201156 3.389655 2.872219 4.116138 4.475518 18 C 4.287175 4.521039 3.177820 4.054583 4.646708 19 H 2.806634 3.935314 4.551111 5.186788 4.555215 20 H 3.430207 2.960236 2.707894 4.555203 5.186773 21 O 4.536809 6.057669 5.718014 5.390714 4.344672 22 O 5.198017 5.056376 3.248172 4.344654 5.390653 23 O 4.564941 5.374077 4.223969 4.342270 4.342237 11 12 13 14 15 11 H 0.000000 12 H 2.459302 0.000000 13 H 2.497896 4.268772 0.000000 14 H 4.233628 4.908575 2.367404 0.000000 15 C 3.177771 4.521008 2.511774 3.418163 0.000000 16 C 2.872197 3.389634 3.042312 3.532231 1.477053 17 C 3.868360 3.855397 3.532200 3.042311 2.295734 18 C 4.615495 5.105913 3.418095 2.511771 2.270252 19 H 2.707900 2.960209 3.692153 4.477729 2.234046 20 H 4.551108 3.935338 4.477698 3.692125 3.338504 21 O 3.248124 5.056335 2.771955 4.278599 1.201664 22 O 5.717962 6.057668 4.278509 2.771911 3.410351 23 O 4.223908 5.374055 2.763583 2.763637 1.399269 16 17 18 19 20 16 C 0.000000 17 C 1.360515 0.000000 18 C 2.295734 1.477052 0.000000 19 H 1.078277 2.202506 3.338504 0.000000 20 H 2.202507 1.078277 2.234046 2.710998 0.000000 21 O 2.435097 3.469042 3.410351 2.820820 4.485658 22 O 3.469042 2.435097 1.201664 4.485659 2.820822 23 O 2.323667 2.323668 1.399270 3.329470 3.329471 21 22 23 21 O 0.000000 22 O 4.486946 0.000000 23 O 2.274462 2.274462 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1740267 0.8354591 0.6505522 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 808.1175423323 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= 7.77D-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 0.000178 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) = -612.685961349 A.U. after 12 cycles NFock= 12 Conv=0.51D-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= 2.37D-01 1.40D-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= 3.33D-02 5.72D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.97D-04 2.31D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.90D-07 9.77D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.94D-10 3.56D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.74D-13 8.13D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.78D-16 2.84D-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 -0.000063345 0.000849189 0.000165746 2 6 0.007717599 0.001983590 0.004620382 3 6 0.001266758 0.000072455 0.001198806 4 6 0.001266786 -0.000072512 0.001198856 5 6 0.007717726 -0.001983837 0.004620620 6 6 -0.000063336 -0.000849196 0.000165815 7 1 -0.000226673 0.000016169 -0.000133779 8 1 0.000757730 0.000190997 0.000472302 9 1 -0.000317883 -0.000032299 0.000438072 10 1 -0.000317896 0.000032336 0.000438086 11 1 0.000757727 -0.000191018 0.000472315 12 1 -0.000226666 -0.000016165 -0.000133774 13 1 -0.000003348 0.000019579 -0.000303787 14 1 -0.000003350 -0.000019596 -0.000303769 15 6 -0.001997420 0.000187767 -0.001068918 16 6 -0.007460021 0.000666897 -0.006515680 17 6 -0.007459899 -0.000666703 -0.006515476 18 6 -0.001997470 -0.000187718 -0.001068877 19 1 -0.000086575 0.000009028 -0.000026117 20 1 -0.000086560 -0.000009013 -0.000026087 21 8 0.000628070 -0.000087986 0.000769574 22 8 0.000627965 0.000088000 0.000769420 23 8 -0.000429919 0.000000036 0.000766271 ------------------------------------------------------------------- Cartesian Forces: Max 0.007717726 RMS 0.002377678 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 = 0.000001389 at pt 67 Maximum DWI gradient std dev = 0.006816243 at pt 25 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 = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 1.67353 # 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 2.394884 0.718994 -0.689753 2 6 0 1.593309 1.399108 0.172520 3 6 0 1.112006 0.780061 1.462670 4 6 0 1.111964 -0.780017 1.462699 5 6 0 1.593238 -1.399142 0.172575 6 6 0 2.394849 -0.719102 -0.689724 7 1 0 2.880706 1.240607 -1.511486 8 1 0 1.453614 2.472428 0.064133 9 1 0 1.801075 1.134528 2.241754 10 1 0 1.801011 -1.134492 2.241800 11 1 0 1.453490 -2.472459 0.064234 12 1 0 2.880646 -1.240774 -1.511434 13 1 0 0.136560 -1.183219 1.750277 14 1 0 0.136625 1.183328 1.750233 15 6 0 -1.444026 -1.134708 -0.199442 16 6 0 -0.457520 -0.678551 -1.199968 17 6 0 -0.457504 0.678538 -1.199980 18 6 0 -1.443991 1.134736 -0.199456 19 1 0 -0.044385 -1.356955 -1.929041 20 1 0 -0.044351 1.356920 -1.929063 21 8 0 -1.804941 -2.243645 0.089767 22 8 0 -1.804869 2.243687 0.089746 23 8 0 -1.974400 0.000025 0.424007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359629 0.000000 3 C 2.506477 1.509755 0.000000 4 C 2.919926 2.577760 1.560078 0.000000 5 C 2.423375 2.798250 2.577761 1.509755 0.000000 6 C 1.438096 2.423375 2.919927 2.506477 1.359630 7 H 1.087818 2.125650 3.490846 4.007138 3.385545 8 H 2.128113 1.087785 2.221870 3.556840 3.875604 9 H 3.019771 2.096402 1.098834 2.178826 3.277832 10 H 3.518820 3.277833 2.178826 1.098833 2.096401 11 H 3.411757 3.875604 3.556841 2.221870 1.087785 12 H 2.179865 3.385545 4.007138 3.490846 2.125650 13 H 3.830429 3.358549 2.211037 1.093931 2.158165 14 H 3.356914 2.158164 1.093931 2.211037 3.358552 15 C 4.291135 3.972907 3.600314 3.069463 3.071367 16 C 3.217089 3.225879 3.417690 3.092470 2.570746 17 C 2.897945 2.570761 3.092470 3.417671 3.225865 18 C 3.892325 3.071393 3.069459 3.600270 3.972871 19 H 3.434448 3.833339 4.172263 3.629588 2.664654 20 H 2.809396 2.664650 3.629570 4.172244 3.833335 21 O 5.198404 4.982430 4.419982 3.540549 3.502523 22 O 4.535442 3.502540 3.540520 4.419921 4.982388 23 O 4.565963 3.840472 3.348608 3.348580 3.840433 6 7 8 9 10 6 C 0.000000 7 H 2.179865 0.000000 8 H 3.411757 2.456939 0.000000 9 H 3.518817 3.906875 2.579290 0.000000 10 H 3.019771 4.570994 4.227621 2.269020 0.000000 11 H 2.128114 4.278633 4.944887 4.227620 2.579287 12 H 1.087818 2.481381 4.278633 4.570991 3.906875 13 H 3.356914 4.903506 4.235737 2.895533 1.736193 14 H 3.830431 4.262871 2.497833 1.736194 2.895532 15 C 3.892308 5.105574 4.634352 4.651833 4.060779 16 C 2.897931 3.863155 3.896031 4.498218 4.141812 17 C 3.217091 3.399500 2.910050 4.141816 4.498201 18 C 4.291127 4.520580 3.202345 4.060783 4.651791 19 H 2.809382 3.934189 4.569564 5.196994 4.566278 20 H 3.434461 2.957001 2.731499 4.566265 5.196979 21 O 4.535424 6.054693 5.732380 5.389476 4.343312 22 O 5.198396 5.052201 3.266602 4.343294 5.389415 23 O 4.565947 5.371893 4.241882 4.341141 4.341109 11 12 13 14 15 11 H 0.000000 12 H 2.456940 0.000000 13 H 2.497836 4.262872 0.000000 14 H 4.235741 4.903508 2.366547 0.000000 15 C 3.202296 4.520549 2.510380 3.416574 0.000000 16 C 2.910029 3.399479 3.051486 3.538825 1.477269 17 C 3.896013 3.863160 3.538794 3.051484 2.293941 18 C 4.634305 5.105568 3.416506 2.510377 2.269444 19 H 2.731506 2.956975 3.687859 4.474691 2.236046 20 H 4.569562 3.934213 4.474659 3.687832 3.340492 21 O 3.266555 5.052160 2.766084 4.274455 1.201517 22 O 5.732328 6.054692 4.274364 2.766040 3.409895 23 O 4.241820 5.371870 2.759567 2.759620 1.399144 16 17 18 19 20 16 C 0.000000 17 C 1.357090 0.000000 18 C 2.293940 1.477268 0.000000 19 H 1.078174 2.201234 3.340492 0.000000 20 H 2.201234 1.078174 2.236046 2.713874 0.000000 21 O 2.434846 3.466726 3.409896 2.821589 4.487696 22 O 3.466726 2.434846 1.201517 4.487697 2.821590 23 O 2.323507 2.323507 1.399145 3.332145 3.332145 21 22 23 21 O 0.000000 22 O 4.487331 0.000000 23 O 2.274750 2.274750 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1701076 0.8312274 0.6486251 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 806.9566432160 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= 7.84D-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= 0.000100 0.000000 0.000193 Rot= 1.000000 0.000000 0.000053 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) = -612.687615715 A.U. after 12 cycles NFock= 12 Conv=0.39D-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= 2.38D-01 1.38D-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= 3.36D-02 5.69D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-04 2.40D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.95D-07 9.86D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.03D-10 3.66D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.81D-13 7.56D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.05D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-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 -0.000025258 0.000759004 0.000153001 2 6 0.007652926 0.001860042 0.004626386 3 6 0.001458773 0.000063311 0.001342858 4 6 0.001458799 -0.000063363 0.001342908 5 6 0.007653037 -0.001860277 0.004626610 6 6 -0.000025248 -0.000759014 0.000153067 7 1 -0.000186671 0.000021807 -0.000110085 8 1 0.000813441 0.000187886 0.000510245 9 1 -0.000311885 -0.000023282 0.000444347 10 1 -0.000311898 0.000023319 0.000444361 11 1 0.000813439 -0.000187908 0.000510258 12 1 -0.000186664 -0.000021804 -0.000110080 13 1 0.000012845 0.000025749 -0.000302397 14 1 0.000012842 -0.000025765 -0.000302381 15 6 -0.002143169 0.000162378 -0.001207123 16 6 -0.007520198 0.000562062 -0.006546228 17 6 -0.007520077 -0.000561870 -0.006546031 18 6 -0.002143214 -0.000162329 -0.001207081 19 1 -0.000144684 0.000006649 -0.000084918 20 1 -0.000144669 -0.000006634 -0.000084891 21 8 0.000629094 -0.000096711 0.000850500 22 8 0.000628988 0.000096719 0.000850350 23 8 -0.000470550 0.000000032 0.000646324 ------------------------------------------------------------------- Cartesian Forces: Max 0.007653037 RMS 0.002387367 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= -0.0004925571 Current lowest Hessian eigenvalue = 0.0000119872 Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001070 at pt 45 Maximum DWI gradient std dev = 0.005748118 at pt 71 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 = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 1.95246 # 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 2.394842 0.720560 -0.689407 2 6 0 1.609092 1.402798 0.182043 3 6 0 1.115169 0.780111 1.465516 4 6 0 1.115127 -0.780067 1.465546 5 6 0 1.609021 -1.402831 0.182099 6 6 0 2.394807 -0.720669 -0.689377 7 1 0 2.876614 1.241270 -1.514091 8 1 0 1.474002 2.477126 0.076931 9 1 0 1.794379 1.134470 2.253388 10 1 0 1.794315 -1.134432 2.253434 11 1 0 1.473878 -2.477157 0.077032 12 1 0 2.876554 -1.241436 -1.514039 13 1 0 0.136477 -1.182671 1.743190 14 1 0 0.136542 1.182780 1.743146 15 6 0 -1.448541 -1.134358 -0.202075 16 6 0 -0.473160 -0.677116 -1.213415 17 6 0 -0.473144 0.677103 -1.213426 18 6 0 -1.448507 1.134386 -0.202089 19 1 0 -0.047764 -1.358122 -1.932884 20 1 0 -0.047730 1.358087 -1.932905 21 8 0 -1.803999 -2.243844 0.091156 22 8 0 -1.803927 2.243886 0.091134 23 8 0 -1.975180 0.000025 0.424904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357305 0.000000 3 C 2.506951 1.509636 0.000000 4 C 2.921195 2.579977 1.560178 0.000000 5 C 2.426073 2.805629 2.579978 1.509637 0.000000 6 C 1.441229 2.426073 2.921195 2.506951 1.357305 7 H 1.087817 2.123576 3.491907 4.008351 3.387495 8 H 2.126204 1.087878 2.221889 3.558982 3.883730 9 H 3.031818 2.096855 1.098926 2.178882 3.280624 10 H 3.530147 3.280625 2.178882 1.098926 2.096854 11 H 3.414821 3.883730 3.558983 2.221889 1.087878 12 H 2.182085 3.387495 4.008351 3.491907 2.123576 13 H 3.826230 3.360123 2.210759 1.094044 2.157281 14 H 3.351251 2.157280 1.094044 2.210760 3.360126 15 C 4.295325 3.991720 3.608139 3.078779 3.093276 16 C 3.233191 3.257164 3.438455 3.116101 2.609521 17 C 2.915789 2.609535 3.116100 3.438436 3.257150 18 C 3.896160 3.093301 3.078774 3.608096 3.991685 19 H 3.439983 3.852371 4.180141 3.638103 2.687022 20 H 2.814051 2.687017 3.638084 4.180121 3.852368 21 O 5.198773 4.995542 4.422071 3.543005 3.516287 22 O 4.534251 3.516304 3.542977 4.422010 4.995502 23 O 4.567051 3.856651 3.352859 3.352831 3.856612 6 7 8 9 10 6 C 0.000000 7 H 2.182085 0.000000 8 H 3.414821 2.454794 0.000000 9 H 3.530144 3.921293 2.577272 0.000000 10 H 3.031819 4.583620 4.228843 2.268901 0.000000 11 H 2.126205 4.280892 4.954283 4.228841 2.577269 12 H 1.087817 2.482705 4.280893 4.583616 3.921293 13 H 3.351251 4.898339 4.237866 2.894492 1.735253 14 H 3.826232 4.256878 2.498080 1.735254 2.894491 15 C 3.896143 5.106071 4.654237 4.657618 4.067633 16 C 2.915776 3.871898 3.925007 4.521316 4.167688 17 C 3.233193 3.410214 2.948980 4.167690 4.521299 18 C 4.295316 4.521000 3.228291 4.067637 4.657576 19 H 2.814038 3.934998 4.589581 5.208779 4.579143 20 H 3.439996 2.956491 2.758144 4.579129 5.208763 21 O 4.534232 6.052352 5.747439 5.388559 4.342131 22 O 5.198764 5.048708 3.286248 4.342114 5.388498 23 O 4.567035 5.370316 4.260748 4.340494 4.340461 11 12 13 14 15 11 H 0.000000 12 H 2.454794 0.000000 13 H 2.498083 4.256879 0.000000 14 H 4.237871 4.898341 2.365452 0.000000 15 C 3.228242 4.520970 2.509715 3.415480 0.000000 16 C 2.948960 3.410193 3.060842 3.545730 1.477581 17 C 3.924989 3.871903 3.545698 3.060840 2.292514 18 C 4.654191 5.106065 3.415411 2.509713 2.268744 19 H 2.758151 2.956465 3.684867 4.472510 2.237844 20 H 4.589579 3.935023 4.472478 3.684839 3.342204 21 O 3.286200 5.048668 2.760570 4.270424 1.201371 22 O 5.747387 6.052351 4.270334 2.760526 3.409516 23 O 4.260687 5.370293 2.756037 2.756091 1.399027 16 17 18 19 20 16 C 0.000000 17 C 1.354219 0.000000 18 C 2.292514 1.477581 0.000000 19 H 1.078131 2.200161 3.342204 0.000000 20 H 2.200161 1.078131 2.237844 2.716209 0.000000 21 O 2.434681 3.464829 3.409517 2.822339 4.489455 22 O 3.464829 2.434681 1.201371 4.489456 2.822341 23 O 2.323504 2.323505 1.399028 3.334465 3.334466 21 22 23 21 O 0.000000 22 O 4.487730 0.000000 23 O 2.275003 2.275003 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1661729 0.8268693 0.6466428 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 805.7671497955 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= 7.91D-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 0.000204 Rot= 1.000000 0.000000 0.000054 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) = -612.689262968 A.U. after 12 cycles NFock= 12 Conv=0.31D-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= 2.39D-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= 3.40D-02 5.65D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-04 2.50D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.01D-07 9.84D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.15D-10 3.79D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.93D-13 7.76D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.26D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 0.000011396 0.000661371 0.000151402 2 6 0.007421782 0.001688649 0.004525752 3 6 0.001628998 0.000052996 0.001456840 4 6 0.001629020 -0.000053044 0.001456889 5 6 0.007421879 -0.001688867 0.004525961 6 6 0.000011409 -0.000661384 0.000151464 7 1 -0.000146244 0.000025262 -0.000085130 8 1 0.000844224 0.000176306 0.000531861 9 1 -0.000293804 -0.000014716 0.000437234 10 1 -0.000293817 0.000014752 0.000437247 11 1 0.000844223 -0.000176329 0.000531875 12 1 -0.000146238 -0.000025260 -0.000085125 13 1 0.000031528 0.000030702 -0.000290889 14 1 0.000031525 -0.000030719 -0.000290875 15 6 -0.002231860 0.000133432 -0.001310453 16 6 -0.007421597 0.000460281 -0.006427090 17 6 -0.007421482 -0.000460094 -0.006426905 18 6 -0.002231901 -0.000133385 -0.001310410 19 1 -0.000199911 0.000005539 -0.000139371 20 1 -0.000199897 -0.000005524 -0.000139346 21 8 0.000611469 -0.000097129 0.000903132 22 8 0.000611361 0.000097133 0.000902986 23 8 -0.000512063 0.000000027 0.000492954 ------------------------------------------------------------------- Cartesian Forces: Max 0.007421879 RMS 0.002346153 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 = 0.000000789 at pt 45 Maximum DWI gradient std dev = 0.004999373 at pt 71 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 2.23138 # 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 2.394891 0.721937 -0.689062 2 6 0 1.624606 1.406179 0.191502 3 6 0 1.118752 0.780140 1.468640 4 6 0 1.118710 -0.780096 1.468670 5 6 0 1.624535 -1.406213 0.191558 6 6 0 2.394856 -0.722045 -0.689032 7 1 0 2.873380 1.241987 -1.516068 8 1 0 1.495361 2.481699 0.090391 9 1 0 1.788068 1.134600 2.265002 10 1 0 1.788004 -1.134561 2.265048 11 1 0 1.495237 -2.481731 0.090492 12 1 0 2.873320 -1.242153 -1.516016 13 1 0 0.136863 -1.182021 1.736318 14 1 0 0.136928 1.182129 1.736275 15 6 0 -1.453301 -1.134060 -0.204948 16 6 0 -0.488814 -0.675913 -1.226830 17 6 0 -0.488797 0.675901 -1.226841 18 6 0 -1.453267 1.134088 -0.204962 19 1 0 -0.052699 -1.359048 -1.937826 20 1 0 -0.052663 1.359014 -1.937847 21 8 0 -1.803072 -2.244042 0.092637 22 8 0 -1.803001 2.244084 0.092616 23 8 0 -1.976047 0.000025 0.425562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355330 0.000000 3 C 2.507508 1.509601 0.000000 4 C 2.922422 2.582032 1.560236 0.000000 5 C 2.428572 2.812392 2.582033 1.509601 0.000000 6 C 1.443982 2.428572 2.922422 2.507508 1.355330 7 H 1.087815 2.121836 3.492921 4.009532 3.389478 8 H 2.124492 1.087967 2.221870 3.561015 3.891373 9 H 3.043850 2.097589 1.099008 2.179047 3.283541 10 H 3.541421 3.283543 2.179047 1.099008 2.097588 11 H 3.417685 3.891373 3.561016 2.221870 1.087967 12 H 2.184123 3.389478 4.009532 3.492921 2.121836 13 H 3.821808 3.361341 2.210392 1.094168 2.156319 14 H 3.345510 2.156318 1.094168 2.210393 3.361345 15 C 4.299730 4.010424 3.616700 3.088937 3.115183 16 C 3.249451 3.288361 3.459757 3.140177 2.647907 17 C 2.933766 2.647919 3.140175 3.459738 3.288347 18 C 3.900326 3.115208 3.088933 3.616657 4.010390 19 H 3.446825 3.872191 4.189562 3.648506 2.711017 20 H 2.820612 2.711011 3.648487 4.189542 3.872188 21 O 5.199133 5.008280 4.424491 3.545901 3.529906 22 O 4.533239 3.529923 3.545873 4.424431 5.008240 23 O 4.568221 3.872564 3.357733 3.357705 3.872526 6 7 8 9 10 6 C 0.000000 7 H 2.184123 0.000000 8 H 3.417685 2.452862 0.000000 9 H 3.541418 3.935216 2.574740 0.000000 10 H 3.043851 4.595961 4.229907 2.269161 0.000000 11 H 2.124492 4.283268 4.963430 4.229905 2.574737 12 H 1.087815 2.484140 4.283268 4.595957 3.935217 13 H 3.345510 4.893092 4.239981 2.893565 1.734380 14 H 3.821810 4.250822 2.498631 1.734380 2.893563 15 C 3.900309 5.107329 4.674992 4.664113 4.075162 16 C 2.933753 3.881539 3.955065 4.544782 4.193742 17 C 3.249453 3.421745 2.988795 4.193744 4.544765 18 C 4.299722 4.522225 3.255410 4.075165 4.664071 19 H 2.820600 3.937664 4.611019 5.222113 4.593770 20 H 3.446838 2.958601 2.787571 4.593755 5.222097 21 O 4.533220 6.050582 5.763011 5.388013 4.341215 22 O 5.199125 5.045850 3.306911 4.341197 5.387952 23 O 4.568205 5.369296 4.280388 4.340433 4.340400 11 12 13 14 15 11 H 0.000000 12 H 2.452863 0.000000 13 H 2.498633 4.250822 0.000000 14 H 4.239985 4.893095 2.364150 0.000000 15 C 3.255362 4.522194 2.509868 3.414954 0.000000 16 C 2.988775 3.421725 3.070483 3.553008 1.477964 17 C 3.955047 3.881544 3.552976 3.070481 2.291395 18 C 4.674946 5.107323 3.414886 2.509866 2.268148 19 H 2.787579 2.958577 3.683287 4.471303 2.239458 20 H 4.611017 3.937689 4.471271 3.683259 3.343672 21 O 3.306864 5.045810 2.755526 4.266591 1.201232 22 O 5.762960 6.050581 4.266501 2.755483 3.409207 23 O 4.280327 5.369273 2.753126 2.753180 1.398913 16 17 18 19 20 16 C 0.000000 17 C 1.351814 0.000000 18 C 2.291395 1.477964 0.000000 19 H 1.078139 2.199249 3.343671 0.000000 20 H 2.199250 1.078139 2.239458 2.718062 0.000000 21 O 2.434605 3.463295 3.409207 2.823084 4.490970 22 O 3.463295 2.434605 1.201232 4.490970 2.823085 23 O 2.323608 2.323609 1.398913 3.336458 3.336459 21 22 23 21 O 0.000000 22 O 4.488126 0.000000 23 O 2.275214 2.275214 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1622468 0.8223938 0.6446090 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 804.5549627898 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= 7.99D-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= 0.000146 0.000000 0.000212 Rot= 1.000000 0.000000 0.000054 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) = -612.690873208 A.U. after 12 cycles NFock= 12 Conv=0.30D-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= 2.39D-01 1.34D-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= 3.43D-02 5.58D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.08D-04 2.59D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.09D-07 9.73D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.27D-10 3.94D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.12D-13 8.21D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.51D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 0.000046511 0.000566629 0.000161702 2 6 0.007080556 0.001493943 0.004350787 3 6 0.001775594 0.000042779 0.001541788 4 6 0.001775612 -0.000042822 0.001541836 5 6 0.007080642 -0.001494142 0.004350980 6 6 0.000046527 -0.000566645 0.000161762 7 1 -0.000109238 0.000026746 -0.000061697 8 1 0.000852078 0.000158700 0.000538479 9 1 -0.000266771 -0.000007215 0.000420584 10 1 -0.000266783 0.000007250 0.000420595 11 1 0.000852080 -0.000158723 0.000538494 12 1 -0.000109232 -0.000026745 -0.000061692 13 1 0.000051101 0.000034493 -0.000272291 14 1 0.000051097 -0.000034508 -0.000272277 15 6 -0.002269355 0.000104416 -0.001377648 16 6 -0.007213932 0.000370342 -0.006203917 17 6 -0.007213825 -0.000370163 -0.006203747 18 6 -0.002269392 -0.000104371 -0.001377606 19 1 -0.000248597 0.000005075 -0.000186403 20 1 -0.000248583 -0.000005060 -0.000186379 21 8 0.000579935 -0.000089989 0.000927044 22 8 0.000579825 0.000089990 0.000926904 23 8 -0.000555848 0.000000023 0.000322701 ------------------------------------------------------------------- Cartesian Forces: Max 0.007213932 RMS 0.002270110 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 = 0.000000567 at pt 33 Maximum DWI gradient std dev = 0.004454850 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 2.51031 # 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 2.395031 0.723144 -0.688686 2 6 0 1.639848 1.409246 0.200880 3 6 0 1.122775 0.780149 1.472037 4 6 0 1.122733 -0.780105 1.472067 5 6 0 1.639778 -1.409280 0.200937 6 6 0 2.394996 -0.723253 -0.688656 7 1 0 2.870906 1.242732 -1.517485 8 1 0 1.517463 2.486071 0.104360 9 1 0 1.782264 1.134900 2.276526 10 1 0 1.782200 -1.134860 2.276572 11 1 0 1.517338 -2.486103 0.104461 12 1 0 2.870846 -1.242898 -1.517433 13 1 0 0.137769 -1.181278 1.729743 14 1 0 0.137834 1.181386 1.729700 15 6 0 -1.458278 -1.133810 -0.208037 16 6 0 -0.504492 -0.674903 -1.240195 17 6 0 -0.504475 0.674892 -1.240206 18 6 0 -1.458244 1.133839 -0.208051 19 1 0 -0.059130 -1.359766 -1.943836 20 1 0 -0.059094 1.359732 -1.943856 21 8 0 -1.802171 -2.244231 0.094191 22 8 0 -1.802100 2.244273 0.094169 23 8 0 -1.977021 0.000025 0.425961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353648 0.000000 3 C 2.508108 1.509625 0.000000 4 C 2.923586 2.583908 1.560254 0.000000 5 C 2.430858 2.818526 2.583909 1.509625 0.000000 6 C 1.446397 2.430858 2.923586 2.508109 1.353648 7 H 1.087813 2.120379 3.493879 4.010661 3.391433 8 H 2.122960 1.088048 2.221821 3.562912 3.898468 9 H 3.055733 2.098536 1.099079 2.179307 3.286522 10 H 3.552534 3.286524 2.179307 1.099079 2.098536 11 H 3.420336 3.898468 3.562913 2.221821 1.088047 12 H 2.185989 3.391434 4.010661 3.493879 2.120379 13 H 3.817179 3.362213 2.209943 1.094300 2.155288 14 H 3.339688 2.155287 1.094300 2.209943 3.362217 15 C 4.304334 4.028987 3.625979 3.099916 3.137052 16 C 3.265874 3.319423 3.481577 3.164695 2.685901 17 C 2.951887 2.685912 3.164693 3.481558 3.319410 18 C 3.904793 3.137076 3.099911 3.625937 4.028953 19 H 3.454971 3.892783 4.200515 3.660765 2.736565 20 H 2.829033 2.736558 3.660746 4.200494 3.892779 21 O 5.199492 5.020635 4.427262 3.549264 3.543381 22 O 4.532395 3.543397 3.549236 4.427202 5.020595 23 O 4.569483 3.888227 3.363273 3.363245 3.888189 6 7 8 9 10 6 C 0.000000 7 H 2.185988 0.000000 8 H 3.420336 2.451139 0.000000 9 H 3.552531 3.948581 2.571787 0.000000 10 H 3.055735 4.607939 4.230808 2.269760 0.000000 11 H 2.122960 4.285682 4.972174 4.230806 2.571784 12 H 1.087813 2.485630 4.285682 4.607934 3.948582 13 H 3.339688 4.887776 4.242037 2.892752 1.733589 14 H 3.817182 4.244722 2.499462 1.733589 2.892750 15 C 3.904775 5.109250 4.696399 4.671318 4.083379 16 C 2.951875 3.891982 3.985961 4.568585 4.219973 17 C 3.265876 3.434024 3.029267 4.219974 4.568567 18 C 4.304326 4.524159 3.283437 4.083382 4.671276 19 H 2.829021 3.942066 4.633704 5.236940 4.610089 20 H 3.454984 2.963171 2.819461 4.610073 5.236924 21 O 4.532376 6.049302 5.778912 5.387883 4.340646 22 O 5.199484 5.043560 3.328372 4.340628 5.387822 23 O 4.569468 5.368770 4.300612 4.341055 4.341022 11 12 13 14 15 11 H 0.000000 12 H 2.451139 0.000000 13 H 2.499465 4.244722 0.000000 14 H 4.242041 4.887779 2.362663 0.000000 15 C 3.283389 4.524128 2.510899 3.415045 0.000000 16 C 3.029248 3.434005 3.080495 3.560712 1.478395 17 C 3.985944 3.891987 3.560679 3.080493 2.290527 18 C 4.696353 5.109244 3.414976 2.510896 2.267649 19 H 2.819470 2.963147 3.683179 4.471142 2.240907 20 H 4.633702 3.942090 4.471109 3.683151 3.344927 21 O 3.328325 5.043519 2.751049 4.263022 1.201099 22 O 5.778862 6.049302 4.262932 2.751006 3.408958 23 O 4.300552 5.368748 2.750938 2.750992 1.398796 16 17 18 19 20 16 C 0.000000 17 C 1.349795 0.000000 18 C 2.290526 1.478395 0.000000 19 H 1.078190 2.198467 3.344926 0.000000 20 H 2.198468 1.078190 2.240908 2.719498 0.000000 21 O 2.434614 3.462067 3.408958 2.823831 4.492271 22 O 3.462067 2.434614 1.201099 4.492272 2.823832 23 O 2.323778 2.323778 1.398797 3.338154 3.338155 21 22 23 21 O 0.000000 22 O 4.488505 0.000000 23 O 2.275375 2.275375 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1583502 0.8178099 0.6425266 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 803.3253298970 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= 0.000167 0.000000 0.000217 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) = -612.692425649 A.U. after 12 cycles NFock= 12 Conv=0.31D-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= 2.40D-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= 3.47D-02 5.50D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.12D-04 2.42D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.17D-07 9.51D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.41D-10 4.10D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.33D-13 8.58D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.88D-16 3.29D-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 0.000080555 0.000480364 0.000182143 2 6 0.006667879 0.001294088 0.004124195 3 6 0.001897861 0.000033974 0.001600626 4 6 0.001897874 -0.000034013 0.001600672 5 6 0.006667958 -0.001294267 0.004124373 6 6 0.000080578 -0.000480383 0.000182202 7 1 -0.000077736 0.000026565 -0.000041314 8 1 0.000839745 0.000137575 0.000531957 9 1 -0.000233898 -0.000000882 0.000397769 10 1 -0.000233911 0.000000915 0.000397780 11 1 0.000839750 -0.000137597 0.000531972 12 1 -0.000077731 -0.000026565 -0.000041308 13 1 0.000070190 0.000037328 -0.000248901 14 1 0.000070187 -0.000037342 -0.000248888 15 6 -0.002263129 0.000077660 -0.001410744 16 6 -0.006931320 0.000295136 -0.005910294 17 6 -0.006931219 -0.000294967 -0.005910139 18 6 -0.002263161 -0.000077617 -0.001410703 19 1 -0.000288713 0.000004884 -0.000224360 20 1 -0.000288700 -0.000004870 -0.000224338 21 8 0.000539154 -0.000076788 0.000923647 22 8 0.000539043 0.000076785 0.000923516 23 8 -0.000601255 0.000000018 0.000150139 ------------------------------------------------------------------- Cartesian Forces: Max 0.006931320 RMS 0.002170498 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 = 0.000000412 at pt 33 Maximum DWI gradient std dev = 0.004084566 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 2.78924 # 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 2.395265 0.724206 -0.688248 2 6 0 1.654812 1.412002 0.210161 3 6 0 1.127259 0.780142 1.475710 4 6 0 1.127216 -0.780098 1.475740 5 6 0 1.654742 -1.412037 0.210218 6 6 0 2.395230 -0.724314 -0.688218 7 1 0 2.869079 1.243481 -1.518420 8 1 0 1.540070 2.490182 0.118681 9 1 0 1.777075 1.135354 2.287911 10 1 0 1.777010 -1.135313 2.287957 11 1 0 1.539946 -2.490215 0.118783 12 1 0 2.869019 -1.243647 -1.518368 13 1 0 0.139232 -1.180445 1.723537 14 1 0 0.139297 1.180552 1.723494 15 6 0 -1.463445 -1.133603 -0.211317 16 6 0 -0.520207 -0.674052 -1.253495 17 6 0 -0.520189 0.674041 -1.253505 18 6 0 -1.463411 1.133631 -0.211330 19 1 0 -0.066983 -1.360307 -1.950860 20 1 0 -0.066947 1.360273 -1.950880 21 8 0 -1.801300 -2.244404 0.095792 22 8 0 -1.801229 2.244446 0.095770 23 8 0 -1.978122 0.000025 0.426086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352211 0.000000 3 C 2.508722 1.509694 0.000000 4 C 2.924675 2.585605 1.560240 0.000000 5 C 2.432931 2.824040 2.585606 1.509694 0.000000 6 C 1.448520 2.432931 2.924675 2.508722 1.352211 7 H 1.087810 2.119159 3.494773 4.011727 3.393314 8 H 2.121595 1.088120 2.221751 3.564658 3.904977 9 H 3.067365 2.099649 1.099140 2.179654 3.289525 10 H 3.563404 3.289527 2.179654 1.099139 2.099649 11 H 3.422772 3.904977 3.564659 2.221751 1.088120 12 H 2.187689 3.393315 4.011727 3.494773 2.119159 13 H 3.812360 3.362748 2.209415 1.094438 2.154191 14 H 3.333789 2.154190 1.094438 2.209415 3.362752 15 C 4.309125 4.047379 3.635962 3.111696 3.158846 16 C 3.282470 3.350316 3.503909 3.189667 2.723505 17 C 2.970170 2.723516 3.189664 3.503890 3.350304 18 C 3.909535 3.158870 3.111692 3.635920 4.047346 19 H 3.464397 3.914114 4.212970 3.674826 2.763562 20 H 2.839245 2.763554 3.674806 4.212949 3.914111 21 O 5.199858 5.032603 4.430407 3.553119 3.556705 22 O 4.531708 3.556721 3.553091 4.430347 5.032564 23 O 4.570853 3.903654 3.369522 3.369494 3.903616 6 7 8 9 10 6 C 0.000000 7 H 2.187689 0.000000 8 H 3.422772 2.449618 0.000000 9 H 3.563401 3.961353 2.568519 0.000000 10 H 3.067367 4.619501 4.231562 2.270667 0.000000 11 H 2.121596 4.288066 4.980397 4.231559 2.568516 12 H 1.087810 2.487128 4.288066 4.619496 3.961355 13 H 3.333789 4.882393 4.243985 2.892053 1.732895 14 H 3.812362 4.238594 2.500544 1.732895 2.892051 15 C 3.909517 5.111732 4.718243 4.679239 4.092301 16 C 2.970158 3.903124 4.017460 4.592713 4.246393 17 C 3.282471 3.446967 3.070168 4.246394 4.592695 18 C 4.309117 4.526700 3.312104 4.092304 4.679196 19 H 2.839233 3.948059 4.657454 5.253195 4.628014 20 H 3.464410 2.970001 2.853468 4.627997 5.253178 21 O 4.531689 6.048426 5.794961 5.388220 4.340504 22 O 5.199850 5.041757 3.350401 4.340487 5.388159 23 O 4.570837 5.368672 4.321233 4.342449 4.342416 11 12 13 14 15 11 H 0.000000 12 H 2.449619 0.000000 13 H 2.500546 4.238594 0.000000 14 H 4.243990 4.882397 2.360997 0.000000 15 C 3.312056 4.526670 2.512852 3.415785 0.000000 16 C 3.070150 3.446948 3.090957 3.568889 1.478858 17 C 4.017443 3.903129 3.568856 3.090955 2.289861 18 C 4.718197 5.111727 3.415717 2.512850 2.267234 19 H 2.853478 2.969978 3.684572 4.472069 2.242212 20 H 4.657453 3.948084 4.472035 3.684544 3.345999 21 O 3.350354 5.041717 2.747221 4.259772 1.200975 22 O 5.794911 6.048426 4.259682 2.747179 3.408756 23 O 4.321173 5.368650 2.749559 2.749613 1.398674 16 17 18 19 20 16 C 0.000000 17 C 1.348093 0.000000 18 C 2.289861 1.478857 0.000000 19 H 1.078274 2.197788 3.345998 0.000000 20 H 2.197788 1.078274 2.242212 2.720580 0.000000 21 O 2.434703 3.461094 3.408756 2.824583 4.493389 22 O 3.461093 2.434703 1.200975 4.493390 2.824584 23 O 2.323982 2.323982 1.398674 3.339586 3.339586 21 22 23 21 O 0.000000 22 O 4.488850 0.000000 23 O 2.275483 2.275483 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1544981 0.8131252 0.6403974 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 802.0823293357 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= 0.000185 0.000000 0.000219 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) = -612.693905639 A.U. after 12 cycles NFock= 12 Conv=0.34D-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= 2.40D-01 1.31D-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= 3.50D-02 5.41D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.15D-04 2.74D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.26D-07 9.20D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.54D-10 4.27D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.56D-13 8.91D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.23D-16 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 0.000113417 0.000404529 0.000209704 2 6 0.006208987 0.001100640 0.003861813 3 6 0.001995361 0.000027502 0.001636304 4 6 0.001995368 -0.000027537 0.001636346 5 6 0.006209062 -0.001100800 0.003861976 6 6 0.000113449 -0.000404550 0.000209763 7 1 -0.000052492 0.000025104 -0.000024619 8 1 0.000809768 0.000114860 0.000514009 9 1 -0.000197587 0.000004391 0.000371178 10 1 -0.000197600 -0.000004361 0.000371188 11 1 0.000809777 -0.000114881 0.000514025 12 1 -0.000052485 -0.000025106 -0.000024612 13 1 0.000087888 0.000039309 -0.000221899 14 1 0.000087885 -0.000039322 -0.000221886 15 6 -0.002220547 0.000054309 -0.001413557 16 6 -0.006595257 0.000233449 -0.005568863 17 6 -0.006595161 -0.000233290 -0.005568723 18 6 -0.002220573 -0.000054270 -0.001413517 19 1 -0.000319563 0.000004687 -0.000252985 20 1 -0.000319551 -0.000004673 -0.000252965 21 8 0.000493121 -0.000059413 0.000895443 22 8 0.000493009 0.000059407 0.000895321 23 8 -0.000646279 0.000000014 -0.000013446 ------------------------------------------------------------------- Cartesian Forces: Max 0.006595257 RMS 0.002054677 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 = 0.000000310 at pt 33 Maximum DWI gradient std dev = 0.003859200 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 3.06817 # 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 2.395601 0.725140 -0.687723 2 6 0 1.669489 1.414460 0.219329 3 6 0 1.132225 0.780123 1.479664 4 6 0 1.132182 -0.780080 1.479695 5 6 0 1.669419 -1.414496 0.219387 6 6 0 2.395566 -0.725249 -0.687693 7 1 0 2.867781 1.244211 -1.518951 8 1 0 1.562934 2.493984 0.133195 9 1 0 1.772603 1.135948 2.299127 10 1 0 1.772538 -1.135907 2.299174 11 1 0 1.562810 -2.494018 0.133297 12 1 0 2.867722 -1.244377 -1.518898 13 1 0 0.141290 -1.179524 1.717779 14 1 0 0.141355 1.179631 1.717736 15 6 0 -1.468780 -1.133432 -0.214765 16 6 0 -0.535970 -0.673331 -1.266722 17 6 0 -0.535952 0.673320 -1.266732 18 6 0 -1.468746 1.133461 -0.214778 19 1 0 -0.076180 -1.360700 -1.958842 20 1 0 -0.076143 1.360667 -1.958861 21 8 0 -1.800463 -2.244554 0.097417 22 8 0 -1.800392 2.244596 0.097395 23 8 0 -1.979369 0.000025 0.425934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350979 0.000000 3 C 2.509325 1.509795 0.000000 4 C 2.925682 2.587127 1.560203 0.000000 5 C 2.434796 2.828956 2.587127 1.509795 0.000000 6 C 1.450389 2.434796 2.925682 2.509325 1.350979 7 H 1.087809 2.118137 3.495601 4.012721 3.395087 8 H 2.120389 1.088184 2.221668 3.566245 3.910880 9 H 3.078662 2.100895 1.099188 2.180085 3.292526 10 H 3.573969 3.292529 2.180085 1.099188 2.100894 11 H 3.424995 3.910880 3.566246 2.221668 1.088184 12 H 2.189235 3.395087 4.012721 3.495601 2.118137 13 H 3.807375 3.362960 2.208816 1.094581 2.153036 14 H 3.327825 2.153035 1.094581 2.208816 3.362963 15 C 4.314096 4.065578 3.646644 3.124269 3.180531 16 C 3.299252 3.381016 3.526761 3.215110 2.760721 17 C 2.988635 2.760731 3.215107 3.526741 3.381003 18 C 3.914534 3.180555 3.124265 3.646601 4.065545 19 H 3.475079 3.936154 4.226901 3.690636 2.791897 20 H 2.851176 2.791888 3.690616 4.226880 3.936151 21 O 5.200239 5.044186 4.433953 3.557497 3.569867 22 O 4.531171 3.569884 3.557470 4.433894 5.044147 23 O 4.572350 3.918862 3.376524 3.376496 3.918824 6 7 8 9 10 6 C 0.000000 7 H 2.189235 0.000000 8 H 3.424995 2.448294 0.000000 9 H 3.573965 3.973519 2.565050 0.000000 10 H 3.078664 4.630615 4.232199 2.271855 0.000000 11 H 2.120389 4.290364 4.988002 4.232196 2.565048 12 H 1.087809 2.488588 4.290365 4.630610 3.973520 13 H 3.327825 4.876952 4.245779 2.891463 1.732309 14 H 3.807377 4.232459 2.501836 1.732309 2.891461 15 C 3.914517 5.114670 4.740308 4.687889 4.101955 16 C 2.988623 3.914857 4.049327 4.617172 4.273032 17 C 3.299254 3.460481 3.111260 4.273032 4.617154 18 C 4.314088 4.529746 3.341136 4.101959 4.687846 19 H 2.851165 3.955499 4.682083 5.270821 4.647471 20 H 3.475091 2.978888 2.889235 4.647453 5.270803 21 O 4.531152 6.047862 5.810978 5.389075 4.340872 22 O 5.200231 5.040356 3.372750 4.340855 5.389013 23 O 4.572334 5.368933 4.342055 4.344706 4.344672 11 12 13 14 15 11 H 0.000000 12 H 2.448294 0.000000 13 H 2.501838 4.232459 0.000000 14 H 4.245784 4.876956 2.359155 0.000000 15 C 3.341090 4.529715 2.515785 3.417215 0.000000 16 C 3.111243 3.460463 3.101960 3.577601 1.479339 17 C 4.049310 3.914862 3.577568 3.101959 2.289358 18 C 4.740263 5.114665 3.417146 2.515784 2.266893 19 H 2.889246 2.978865 3.687500 4.474129 2.243388 20 H 4.682082 3.955524 4.474095 3.687472 3.346915 21 O 3.372703 5.040315 2.744133 4.256893 1.200859 22 O 5.810928 6.047862 4.256803 2.744092 3.408590 23 O 4.341995 5.368911 2.749072 2.749126 1.398543 16 17 18 19 20 16 C 0.000000 17 C 1.346651 0.000000 18 C 2.289357 1.479338 0.000000 19 H 1.078384 2.197190 3.346915 0.000000 20 H 2.197190 1.078384 2.243388 2.721368 0.000000 21 O 2.434864 3.460330 3.408590 2.825341 4.494350 22 O 3.460330 2.434864 1.200859 4.494350 2.825341 23 O 2.324198 2.324198 1.398543 3.340787 3.340788 21 22 23 21 O 0.000000 22 O 4.489151 0.000000 23 O 2.275537 2.275537 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1507004 0.8083464 0.6382223 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 800.8287911259 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= 8.28D-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= 0.000200 0.000000 0.000219 Rot= 1.000000 0.000000 0.000041 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) = -612.695302767 A.U. after 12 cycles NFock= 12 Conv=0.35D-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= 2.41D-01 1.32D-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= 3.54D-02 5.31D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.18D-04 2.82D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.34D-07 8.82D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.67D-10 4.44D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.76D-13 8.95D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.41D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 0.000144007 0.000338759 0.000241153 2 6 0.005723429 0.000919936 0.003577695 3 6 0.002067645 0.000023290 0.001650637 4 6 0.002067644 -0.000023321 0.001650673 5 6 0.005723501 -0.000920079 0.003577842 6 6 0.000144050 -0.000338780 0.000241213 7 1 -0.000033562 0.000022741 -0.000011657 8 1 0.000764641 0.000092080 0.000486270 9 1 -0.000159394 0.000008593 0.000342360 10 1 -0.000159408 -0.000008567 0.000342369 11 1 0.000764653 -0.000092099 0.000486287 12 1 -0.000033554 -0.000022742 -0.000011649 13 1 0.000103740 0.000040293 -0.000191775 14 1 0.000103737 -0.000040304 -0.000191761 15 6 -0.002148236 0.000034496 -0.001390467 16 6 -0.006221730 0.000182168 -0.005197023 17 6 -0.006221638 -0.000182020 -0.005196899 18 6 -0.002148254 -0.000034460 -0.001390429 19 1 -0.000341301 0.000004288 -0.000272876 20 1 -0.000341289 -0.000004275 -0.000272858 21 8 0.000444780 -0.000039934 0.000845581 22 8 0.000444671 0.000039926 0.000845470 23 8 -0.000688134 0.000000011 -0.000160154 ------------------------------------------------------------------- Cartesian Forces: Max 0.006221730 RMS 0.001928260 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 = 0.000000225 at pt 33 Maximum DWI gradient std dev = 0.003739978 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 3.34710 # 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 2.396042 0.725965 -0.687087 2 6 0 1.683868 1.416633 0.228374 3 6 0 1.137697 0.780099 1.483909 4 6 0 1.137654 -0.780055 1.483939 5 6 0 1.683798 -1.416669 0.228432 6 6 0 2.396007 -0.726074 -0.687057 7 1 0 2.866888 1.244905 -1.519152 8 1 0 1.585790 2.497439 0.147734 9 1 0 1.768957 1.136663 2.310146 10 1 0 1.768892 -1.136621 2.310193 11 1 0 1.585666 -2.497473 0.147837 12 1 0 2.866829 -1.245071 -1.519099 13 1 0 0.143983 -1.178525 1.712571 14 1 0 0.144048 1.178631 1.712529 15 6 0 -1.474263 -1.133293 -0.218360 16 6 0 -0.551791 -0.672718 -1.279873 17 6 0 -0.551773 0.672707 -1.279882 18 6 0 -1.474229 1.133321 -0.218373 19 1 0 -0.086651 -1.360975 -1.967725 20 1 0 -0.086614 1.360942 -1.967743 21 8 0 -1.799664 -2.244678 0.099038 22 8 0 -1.799593 2.244720 0.099015 23 8 0 -1.980778 0.000025 0.425505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349919 0.000000 3 C 2.509898 1.509916 0.000000 4 C 2.926601 2.588481 1.560154 0.000000 5 C 2.436462 2.833302 2.588481 1.509916 0.000000 6 C 1.452040 2.436462 2.926601 2.509898 1.349919 7 H 1.087808 2.117280 3.496358 4.013636 3.396723 8 H 2.119329 1.088239 2.221578 3.567666 3.916166 9 H 3.089549 2.102236 1.099225 2.180589 3.295495 10 H 3.584165 3.295498 2.180589 1.099225 2.102236 11 H 3.427005 3.916166 3.567666 2.221578 1.088239 12 H 2.190633 3.396723 4.013636 3.496359 2.117280 13 H 3.802264 3.362875 2.208157 1.094729 2.151838 14 H 3.321828 2.151838 1.094729 2.208158 3.362879 15 C 4.319237 4.083563 3.658021 3.137628 3.202073 16 C 3.316237 3.411505 3.550146 3.241050 2.797554 17 C 3.007301 2.797563 3.241046 3.550126 3.411493 18 C 3.919774 3.202097 3.137624 3.657979 4.083530 19 H 3.486992 3.958875 4.242287 3.708150 2.821471 20 H 2.864761 2.821461 3.708129 4.242265 3.958872 21 O 5.200641 5.055386 4.437931 3.562431 3.582855 22 O 4.530776 3.582872 3.562403 4.437872 5.055347 23 O 4.573992 3.933862 3.384319 3.384292 3.933825 6 7 8 9 10 6 C 0.000000 7 H 2.190632 0.000000 8 H 3.427005 2.447155 0.000000 9 H 3.584160 3.985059 2.561501 0.000000 10 H 3.089552 4.641245 4.232748 2.273284 0.000000 11 H 2.119329 4.292526 4.994913 4.232744 2.561498 12 H 1.087808 2.489976 4.292526 4.641239 3.985061 13 H 3.321827 4.871473 4.247379 2.890974 1.731830 14 H 3.802267 4.226347 2.503289 1.731830 2.890971 15 C 3.919757 5.117956 4.762369 4.697288 4.112377 16 C 3.007290 3.927073 4.081324 4.641979 4.299924 17 C 3.316239 3.474465 3.152286 4.299924 4.641961 18 C 4.319229 4.533186 3.370247 4.112380 4.697246 19 H 2.864751 3.964243 4.707396 5.289769 4.668400 20 H 3.487005 2.989628 2.926398 4.668381 5.289751 21 O 4.530757 6.047515 5.826778 5.390503 4.341842 22 O 5.200634 5.039261 3.395152 4.341825 5.390442 23 O 4.573977 5.369477 4.362870 4.347911 4.347878 11 12 13 14 15 11 H 0.000000 12 H 2.447155 0.000000 13 H 2.503291 4.226347 0.000000 14 H 4.247384 4.871477 2.357156 0.000000 15 C 3.370201 4.533155 2.519774 3.419394 0.000000 16 C 3.152271 3.474447 3.113625 3.586942 1.479829 17 C 4.081308 3.927078 3.586908 3.113623 2.288985 18 C 4.762325 5.117951 3.419325 2.519773 2.266614 19 H 2.926410 2.989606 3.692026 4.477397 2.244456 20 H 4.707395 3.964267 4.477363 3.691997 3.347703 21 O 3.395106 5.039220 2.741886 4.254459 1.200752 22 O 5.826729 6.047515 4.254369 2.741845 3.408451 23 O 4.362812 5.369455 2.749569 2.749624 1.398403 16 17 18 19 20 16 C 0.000000 17 C 1.345425 0.000000 18 C 2.288985 1.479828 0.000000 19 H 1.078514 2.196663 3.347703 0.000000 20 H 2.196663 1.078514 2.244456 2.721917 0.000000 21 O 2.435085 3.459738 3.408451 2.826102 4.495178 22 O 3.459738 2.435085 1.200752 4.495178 2.826102 23 O 2.324414 2.324414 1.398403 3.341794 3.341794 21 22 23 21 O 0.000000 22 O 4.489399 0.000000 23 O 2.275539 2.275539 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1469633 0.8034795 0.6360021 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 799.5668148913 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= 8.38D-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= 0.000211 0.000000 0.000216 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) = -612.696610420 A.U. after 12 cycles NFock= 12 Conv=0.35D-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= 2.41D-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= 3.58D-02 5.20D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.20D-04 2.90D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.42D-07 8.41D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.79D-10 4.60D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.01D-13 8.74D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.74D-16 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.000170715 0.000282036 0.000273792 2 6 0.005230292 0.000755814 0.003286250 3 6 0.002114702 0.000020421 0.001645147 4 6 0.002114691 -0.000020449 0.001645172 5 6 0.005230360 -0.000755942 0.003286380 6 6 0.000170769 -0.000282058 0.000273854 7 1 -0.000020649 0.000019838 -0.000002153 8 1 0.000707901 0.000070667 0.000450979 9 1 -0.000120516 0.000011529 0.000312574 10 1 -0.000120531 -0.000011506 0.000312582 11 1 0.000707916 -0.000070684 0.000450996 12 1 -0.000020639 -0.000019840 -0.000002145 13 1 0.000117502 0.000039985 -0.000159190 14 1 0.000117501 -0.000039994 -0.000159176 15 6 -0.002052589 0.000018111 -0.001346455 16 6 -0.005827368 0.000139107 -0.004811823 17 6 -0.005827283 -0.000138969 -0.004811717 18 6 -0.002052601 -0.000018077 -0.001346419 19 1 -0.000354606 0.000003740 -0.000284769 20 1 -0.000354594 -0.000003728 -0.000284753 21 8 0.000396184 -0.000020433 0.000777872 22 8 0.000396079 0.000020423 0.000777773 23 8 -0.000723234 0.000000009 -0.000284769 ------------------------------------------------------------------- Cartesian Forces: Max 0.005827368 RMS 0.001796788 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 = 0.000000134 at pt 34 Maximum DWI gradient std dev = 0.003679628 at pt 71 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 3.62604 # 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 2.396591 0.726694 -0.686320 2 6 0 1.697942 1.418536 0.237290 3 6 0 1.143692 0.780072 1.488446 4 6 0 1.143649 -0.780028 1.488476 5 6 0 1.697872 -1.418572 0.237348 6 6 0 2.396557 -0.726803 -0.686289 7 1 0 2.866273 1.245549 -1.519096 8 1 0 1.608372 2.500521 0.162134 9 1 0 1.766251 1.137467 2.320939 10 1 0 1.766185 -1.137424 2.320986 11 1 0 1.608249 -2.500556 0.162237 12 1 0 2.866215 -1.245715 -1.519043 13 1 0 0.147353 -1.177468 1.708033 14 1 0 0.147418 1.177575 1.707991 15 6 0 -1.479870 -1.133180 -0.222081 16 6 0 -0.567681 -0.672197 -1.292945 17 6 0 -0.567662 0.672186 -1.292954 18 6 0 -1.479836 1.133209 -0.222094 19 1 0 -0.098322 -1.361155 -1.977449 20 1 0 -0.098285 1.361123 -1.977467 21 8 0 -1.798905 -2.244774 0.100624 22 8 0 -1.798835 2.244816 0.100601 23 8 0 -1.982357 0.000026 0.424807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349004 0.000000 3 C 2.510421 1.510040 0.000000 4 C 2.927425 2.589671 1.560100 0.000000 5 C 2.437938 2.837109 2.589671 1.510041 0.000000 6 C 1.453497 2.437938 2.927425 2.510421 1.349004 7 H 1.087808 2.116557 3.497037 4.014460 3.398205 8 H 2.118401 1.088284 2.221481 3.568915 3.920837 9 H 3.099946 2.103630 1.099252 2.181150 3.298388 10 H 3.593917 3.298391 2.181149 1.099252 2.103630 11 H 3.428801 3.920837 3.568916 2.221481 1.088284 12 H 2.191888 3.398206 4.014460 3.497037 2.116557 13 H 3.797082 3.362536 2.207458 1.094884 2.150617 14 H 3.315841 2.150616 1.094884 2.207459 3.362540 15 C 4.324535 4.101313 3.670083 3.151758 3.223440 16 C 3.333436 3.441776 3.574075 3.267504 2.834008 17 C 3.026182 2.834016 3.267500 3.574055 3.441764 18 C 3.925233 3.223464 3.151753 3.670041 4.101280 19 H 3.500103 3.982250 4.259093 3.727310 2.852181 20 H 2.879925 2.852170 3.727288 4.259072 3.982247 21 O 5.201067 5.066208 4.442366 3.567946 3.595657 22 O 4.530512 3.595674 3.567920 4.442307 5.066169 23 O 4.575789 3.948663 3.392931 3.392903 3.948626 6 7 8 9 10 6 C 0.000000 7 H 2.191888 0.000000 8 H 3.428801 2.446181 0.000000 9 H 3.593912 3.995948 2.557984 0.000000 10 H 3.099949 4.651343 4.233225 2.274891 0.000000 11 H 2.118402 4.294509 5.001076 4.233221 2.557981 12 H 1.087808 2.491264 4.294509 4.651337 3.995950 13 H 3.315840 4.865994 4.248762 2.890572 1.731454 14 H 3.797086 4.220295 2.504845 1.731454 2.890569 15 C 3.925216 5.121480 4.784208 4.707450 4.123601 16 C 3.026172 3.939661 4.113222 4.667148 4.327108 17 C 3.333438 3.488810 3.192994 4.327107 4.667130 18 C 4.324528 4.536904 3.399147 4.123604 4.707407 19 H 2.879916 3.974144 4.733198 5.309979 4.690734 20 H 3.500116 3.002010 2.964590 4.690715 5.309961 21 O 4.530493 6.047292 5.842187 5.392559 4.343512 22 O 5.201060 5.038372 3.417343 4.343496 5.392497 23 O 4.575774 5.370224 4.383470 4.352143 4.352109 11 12 13 14 15 11 H 0.000000 12 H 2.446182 0.000000 13 H 2.504848 4.220294 0.000000 14 H 4.248767 4.865998 2.355042 0.000000 15 C 3.399103 4.536874 2.524907 3.422402 0.000000 16 C 3.192980 3.488793 3.126090 3.597032 1.480319 17 C 4.113206 3.939667 3.596997 3.126089 2.288720 18 C 4.784164 5.121476 3.422332 2.524907 2.266388 19 H 2.964604 3.001990 3.698225 4.481964 2.245431 20 H 4.733197 3.974169 4.481929 3.698197 3.348388 21 O 3.417297 5.038331 2.740589 4.252561 1.200651 22 O 5.842138 6.047292 4.252471 2.740549 3.408331 23 O 4.383412 5.370202 2.751150 2.751204 1.398253 16 17 18 19 20 16 C 0.000000 17 C 1.344383 0.000000 18 C 2.288719 1.480319 0.000000 19 H 1.078660 2.196199 3.348388 0.000000 20 H 2.196199 1.078660 2.245431 2.722278 0.000000 21 O 2.435354 3.459289 3.408331 2.826862 4.495894 22 O 3.459288 2.435353 1.200652 4.495894 2.826862 23 O 2.324621 2.324622 1.398253 3.342639 3.342639 21 22 23 21 O 0.000000 22 O 4.489590 0.000000 23 O 2.275495 2.275494 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1432913 0.7985323 0.6337379 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 798.2984158574 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= 8.49D-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= 0.000219 0.000000 0.000213 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) = -612.697826028 A.U. after 11 cycles NFock= 11 Conv=0.52D-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= 2.42D-01 1.34D-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= 3.62D-02 5.10D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.22D-04 2.96D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.50D-07 8.70D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.91D-10 4.74D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.26D-13 9.76D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.07D-16 3.70D-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 0.000192388 0.000233735 0.000305412 2 6 0.004747251 0.000611210 0.002999755 3 6 0.002137754 0.000018060 0.001622778 4 6 0.002137731 -0.000018085 0.001622792 5 6 0.004747316 -0.000611325 0.002999868 6 6 0.000192449 -0.000233757 0.000305474 7 1 -0.000013045 0.000016746 0.000004384 8 1 0.000644534 0.000051940 0.000411272 9 1 -0.000082244 0.000013064 0.000283147 10 1 -0.000082261 -0.000013046 0.000283153 11 1 0.000644549 -0.000051954 0.000411289 12 1 -0.000013033 -0.000016748 0.000004393 13 1 0.000128907 0.000038194 -0.000125435 14 1 0.000128907 -0.000038202 -0.000125422 15 6 -0.001940650 0.000004822 -0.001287399 16 6 -0.005429680 0.000103912 -0.004429543 17 6 -0.005429607 -0.000103782 -0.004429456 18 6 -0.001940657 -0.000004790 -0.001287366 19 1 -0.000360413 0.000003209 -0.000289434 20 1 -0.000360403 -0.000003198 -0.000289420 21 8 0.000348926 -0.000002550 0.000696794 22 8 0.000348826 0.000002539 0.000696707 23 8 -0.000747543 0.000000007 -0.000383742 ------------------------------------------------------------------- Cartesian Forces: Max 0.005429680 RMS 0.001665648 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 = 0.000000043 at pt 34 Maximum DWI gradient std dev = 0.003633152 at pt 71 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 3.90497 # 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 2.397247 0.727338 -0.685405 2 6 0 1.711699 1.420189 0.246073 3 6 0 1.150216 0.780045 1.493275 4 6 0 1.150173 -0.780001 1.493306 5 6 0 1.711629 -1.420225 0.246132 6 6 0 2.397212 -0.727447 -0.685374 7 1 0 2.865816 1.246134 -1.518844 8 1 0 1.630460 2.503223 0.176255 9 1 0 1.764589 1.138318 2.331476 10 1 0 1.764523 -1.138276 2.331524 11 1 0 1.630338 -2.503258 0.176359 12 1 0 2.865758 -1.246300 -1.518790 13 1 0 0.151431 -1.176387 1.704288 14 1 0 0.151496 1.176493 1.704247 15 6 0 -1.485579 -1.133089 -0.225908 16 6 0 -0.583646 -0.671753 -1.305937 17 6 0 -0.583628 0.671743 -1.305946 18 6 0 -1.485544 1.133118 -0.225921 19 1 0 -0.111105 -1.361263 -1.987938 20 1 0 -0.111067 1.361231 -1.987955 21 8 0 -1.798190 -2.244842 0.102143 22 8 0 -1.798120 2.244884 0.102121 23 8 0 -1.984103 0.000026 0.423860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348209 0.000000 3 C 2.510878 1.510153 0.000000 4 C 2.928146 2.590702 1.560046 0.000000 5 C 2.439233 2.840415 2.590703 1.510153 0.000000 6 C 1.454785 2.439233 2.928146 2.510879 1.348209 7 H 1.087809 2.115942 3.497626 4.015184 3.399523 8 H 2.117590 1.088318 2.221378 3.569994 3.924910 9 H 3.109779 2.105031 1.099270 2.181739 3.301153 10 H 3.603153 3.301157 2.181739 1.099270 2.105031 11 H 3.430385 3.924910 3.569995 2.221378 1.088318 12 H 2.193008 3.399523 4.015183 3.497626 2.115942 13 H 3.791897 3.361998 2.206744 1.095044 2.149394 14 H 3.309920 2.149394 1.095044 2.206745 3.362003 15 C 4.329972 4.118808 3.682809 3.166631 3.244597 16 C 3.350856 3.471824 3.598552 3.294481 2.870090 17 C 3.045287 2.870097 3.294477 3.598532 3.471812 18 C 3.930884 3.244619 3.166627 3.682767 4.118776 19 H 3.514353 4.006232 4.277262 3.748032 2.883904 20 H 2.896567 2.883892 3.748010 4.277240 4.006229 21 O 5.201517 5.076661 4.447278 3.574064 3.608262 22 O 4.530369 3.608278 3.574038 4.447219 5.076624 23 O 4.577738 3.963260 3.402357 3.402330 3.963224 6 7 8 9 10 6 C 0.000000 7 H 2.193008 0.000000 8 H 3.430385 2.445350 0.000000 9 H 3.603147 4.006156 2.554590 0.000000 10 H 3.109782 4.660857 4.233635 2.276594 0.000000 11 H 2.117590 4.296285 5.006482 4.233631 2.554587 12 H 1.087809 2.492434 4.296285 4.660851 4.006158 13 H 3.309919 4.860563 4.249934 2.890243 1.731168 14 H 3.791901 4.214344 2.506453 1.731168 2.890240 15 C 3.930868 5.125137 4.805643 4.718379 4.135655 16 C 3.045278 3.952520 4.144832 4.692690 4.354613 17 C 3.350858 3.503415 3.233175 4.354612 4.692671 18 C 4.329965 4.540789 3.427597 4.135659 4.718335 19 H 2.896559 3.985051 4.759310 5.331367 4.714387 20 H 3.514365 3.015817 3.003477 4.714368 5.331348 21 O 4.530350 6.047104 5.857069 5.395284 4.345981 22 O 5.201510 5.037591 3.439098 4.345964 5.395223 23 O 4.577723 5.371090 4.403678 4.357454 4.357420 11 12 13 14 15 11 H 0.000000 12 H 2.445351 0.000000 13 H 2.506455 4.214344 0.000000 14 H 4.249939 4.860567 2.352880 0.000000 15 C 3.427553 4.540759 2.531271 3.426322 0.000000 16 C 3.233162 3.503398 3.139497 3.607998 1.480802 17 C 4.144817 3.952526 3.607964 3.139496 2.288541 18 C 4.805599 5.125132 3.426252 2.531270 2.266208 19 H 3.003491 3.015797 3.706161 4.487916 2.246328 20 H 4.759310 3.985076 4.487881 3.706133 3.348989 21 O 3.439053 5.037551 2.740344 4.251299 1.200557 22 O 5.857021 6.047105 4.251210 2.740305 3.408224 23 O 4.403620 5.371069 2.753897 2.753952 1.398097 16 17 18 19 20 16 C 0.000000 17 C 1.343497 0.000000 18 C 2.288540 1.480802 0.000000 19 H 1.078816 2.195793 3.348989 0.000000 20 H 2.195793 1.078816 2.246328 2.722495 0.000000 21 O 2.435655 3.458952 3.408224 2.827615 4.496517 22 O 3.458952 2.435655 1.200558 4.496517 2.827615 23 O 2.324815 2.324815 1.398097 3.343351 3.343352 21 22 23 21 O 0.000000 22 O 4.489727 0.000000 23 O 2.275412 2.275411 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1396875 0.7935146 0.6314316 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 797.0256854184 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= 8.59D-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= 0.000225 0.000000 0.000209 Rot= 1.000000 0.000000 0.000014 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) = -612.698950778 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= 2.42D-01 1.35D-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= 3.66D-02 4.99D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.23D-04 3.02D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.57D-07 8.93D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.02D-10 4.87D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.50D-13 9.97D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.31D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.000208596 0.000193511 0.000334005 2 6 0.004287096 0.000487701 0.002725806 3 6 0.002139363 0.000016050 0.001587902 4 6 0.002139331 -0.000016076 0.001587908 5 6 0.004287155 -0.000487804 0.002725902 6 6 0.000208656 -0.000193532 0.000334064 7 1 -0.000009506 0.000013775 0.000008548 8 1 0.000579735 0.000036759 0.000370410 9 1 -0.000045927 0.000013352 0.000255239 10 1 -0.000045944 -0.000013338 0.000255243 11 1 0.000579748 -0.000036770 0.000370425 12 1 -0.000009494 -0.000013777 0.000008557 13 1 0.000137726 0.000035085 -0.000092148 14 1 0.000137727 -0.000035091 -0.000092136 15 6 -0.001820121 -0.000005274 -0.001219090 16 6 -0.005042547 0.000076398 -0.004062483 17 6 -0.005042490 -0.000076277 -0.004062415 18 6 -0.001820126 0.000005304 -0.001219062 19 1 -0.000359922 0.000002841 -0.000287835 20 1 -0.000359913 -0.000002831 -0.000287824 21 8 0.000304199 0.000012512 0.000607152 22 8 0.000304106 -0.000012523 0.000607079 23 8 -0.000757448 0.000000006 -0.000455248 ------------------------------------------------------------------- Cartesian Forces: Max 0.005042547 RMS 0.001538956 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 = 0.000000028 at pt 16 Maximum DWI gradient std dev = 0.003568613 at pt 71 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 4.18390 # 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 2.398004 0.727907 -0.684330 2 6 0 1.725129 1.421614 0.254717 3 6 0 1.157267 0.780020 1.498393 4 6 0 1.157224 -0.779976 1.498423 5 6 0 1.725059 -1.421651 0.254776 6 6 0 2.397969 -0.728015 -0.684299 7 1 0 2.865419 1.246656 -1.518446 8 1 0 1.651903 2.505561 0.190000 9 1 0 1.764059 1.139180 2.341735 10 1 0 1.763992 -1.139137 2.341783 11 1 0 1.651781 -2.505597 0.190105 12 1 0 2.865361 -1.246823 -1.518392 13 1 0 0.156236 -1.175316 1.701443 14 1 0 0.156302 1.175422 1.701402 15 6 0 -1.491365 -1.133017 -0.229822 16 6 0 -0.599693 -0.671375 -1.318846 17 6 0 -0.599674 0.671366 -1.318855 18 6 0 -1.491331 1.133046 -0.229834 19 1 0 -0.124897 -1.361316 -1.999100 20 1 0 -0.124859 1.361285 -1.999118 21 8 0 -1.797520 -2.244885 0.103563 22 8 0 -1.797450 2.244927 0.103540 23 8 0 -1.986000 0.000026 0.422692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347517 0.000000 3 C 2.511259 1.510245 0.000000 4 C 2.928764 2.591587 1.559996 0.000000 5 C 2.440363 2.843265 2.591587 1.510245 0.000000 6 C 1.455922 2.440363 2.928764 2.511260 1.347517 7 H 1.087809 2.115415 3.498121 4.015803 3.400677 8 H 2.116879 1.088343 2.221272 3.570915 3.928428 9 H 3.118991 2.106402 1.099282 2.182335 3.303751 10 H 3.611812 3.303756 2.182335 1.099281 2.106402 11 H 3.431768 3.928428 3.570916 2.221272 1.088343 12 H 2.194001 3.400677 4.015802 3.498121 2.115415 13 H 3.786778 3.361322 2.206043 1.095211 2.148192 14 H 3.304121 2.148191 1.095211 2.206044 3.361326 15 C 4.335528 4.136031 3.696172 3.182216 3.265506 16 C 3.368499 3.501643 3.623574 3.321981 2.905800 17 C 3.064619 2.905807 3.321977 3.623554 3.501631 18 C 3.936703 3.265529 3.182211 3.696130 4.136000 19 H 3.529660 4.030755 4.296710 3.770207 2.916494 20 H 2.914561 2.916482 3.770185 4.296688 4.030753 21 O 5.201989 5.086759 4.452680 3.580797 3.620655 22 O 4.530334 3.620672 3.580771 4.452622 5.086722 23 O 4.579825 3.977639 3.412573 3.412545 3.977603 6 7 8 9 10 6 C 0.000000 7 H 2.194001 0.000000 8 H 3.431768 2.444637 0.000000 9 H 3.611806 4.015662 2.551380 0.000000 10 H 3.118994 4.669745 4.233977 2.278317 0.000000 11 H 2.116879 4.297845 5.011158 4.233972 2.551377 12 H 1.087809 2.493479 4.297845 4.669739 4.015665 13 H 3.304120 4.855235 4.250921 2.889976 1.730960 14 H 3.786782 4.208541 2.508073 1.730961 2.889972 15 C 3.936686 5.128837 4.826556 4.730071 4.148559 16 C 3.064610 3.965562 4.176030 4.718611 4.382467 17 C 3.368500 3.518191 3.272693 4.382466 4.718592 18 C 4.335522 4.544744 3.455428 4.148563 4.730028 19 H 2.914554 3.996816 4.785595 5.353829 4.739255 20 H 3.529672 3.030833 3.042776 4.739235 5.353810 21 O 4.530315 6.046881 5.871348 5.398718 4.349331 22 O 5.201982 5.036838 3.460267 4.349315 5.398656 23 O 4.579810 5.371999 4.423369 4.363868 4.363834 11 12 13 14 15 11 H 0.000000 12 H 2.444637 0.000000 13 H 2.508076 4.208540 0.000000 14 H 4.250927 4.855239 2.350738 0.000000 15 C 3.455385 4.544715 2.538929 3.431228 0.000000 16 C 3.272680 3.518175 3.153970 3.619957 1.481273 17 C 4.176015 3.965569 3.619921 3.153970 2.288428 18 C 4.826513 5.128833 3.431158 2.538930 2.266063 19 H 3.042791 3.030814 3.715864 4.495312 2.247155 20 H 4.785595 3.996841 4.495276 3.715837 3.349521 21 O 3.460223 5.036798 2.741234 4.250766 1.200469 22 O 5.871300 6.046883 4.250676 2.741195 3.408126 23 O 4.423313 5.371978 2.757863 2.757919 1.397935 16 17 18 19 20 16 C 0.000000 17 C 1.342741 0.000000 18 C 2.288428 1.481272 0.000000 19 H 1.078979 2.195437 3.349521 0.000000 20 H 2.195437 1.078979 2.247155 2.722601 0.000000 21 O 2.435974 3.458703 3.408126 2.828348 4.497057 22 O 3.458702 2.435974 1.200469 4.497057 2.828348 23 O 2.324991 2.324991 1.397935 3.343955 3.343955 21 22 23 21 O 0.000000 22 O 4.489811 0.000000 23 O 2.275300 2.275300 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1361534 0.7884376 0.6290856 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 795.7505483807 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= 0.000230 0.000000 0.000207 Rot= 1.000000 0.000000 0.000003 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) = -612.699988440 A.U. after 11 cycles NFock= 11 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= 2.42D-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= 3.71D-02 5.01D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.25D-04 3.08D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.63D-07 9.10D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.11D-10 4.98D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.74D-13 1.01D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.63D-16 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.000219417 0.000160488 0.000357635 2 6 0.003855976 0.000384875 0.002467314 3 6 0.002122625 0.000014445 0.001544805 4 6 0.002122588 -0.000014472 0.001544805 5 6 0.003856028 -0.000384967 0.002467393 6 6 0.000219472 -0.000160507 0.000357688 7 1 -0.000008632 0.000011116 0.000011026 8 1 0.000517209 0.000025139 0.000330766 9 1 -0.000012579 0.000012806 0.000229564 10 1 -0.000012595 -0.000012795 0.000229568 11 1 0.000517220 -0.000025150 0.000330778 12 1 -0.000008620 -0.000011118 0.000011034 13 1 0.000143948 0.000031180 -0.000060809 14 1 0.000143950 -0.000031185 -0.000060798 15 6 -0.001697351 -0.000012631 -0.001146569 16 6 -0.004673053 0.000055730 -0.003716476 17 6 -0.004673012 -0.000055619 -0.003716426 18 6 -0.001697357 0.000012659 -0.001146547 19 1 -0.000354490 0.000002679 -0.000281164 20 1 -0.000354483 -0.000002669 -0.000281155 21 8 0.000262502 0.000024436 0.000513488 22 8 0.000262417 -0.000024446 0.000513428 23 8 -0.000751181 0.000000005 -0.000499348 ------------------------------------------------------------------- Cartesian Forces: Max 0.004673053 RMS 0.001418794 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 = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.003477812 at pt 71 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 4.46283 # 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 2.398854 0.728410 -0.683094 2 6 0 1.738216 1.422836 0.263213 3 6 0 1.164839 0.779999 1.503797 4 6 0 1.164796 -0.779956 1.503828 5 6 0 1.738146 -1.422873 0.263272 6 6 0 2.398820 -0.728519 -0.683062 7 1 0 2.865008 1.247116 -1.517942 8 1 0 1.672610 2.507565 0.203306 9 1 0 1.764726 1.140025 2.351706 10 1 0 1.764658 -1.139981 2.351754 11 1 0 1.672488 -2.507601 0.203411 12 1 0 2.864951 -1.247283 -1.517887 13 1 0 0.161774 -1.174282 1.699582 14 1 0 0.161839 1.174388 1.699541 15 6 0 -1.497214 -1.132959 -0.233808 16 6 0 -0.615823 -0.671051 -1.331669 17 6 0 -0.615804 0.671042 -1.331677 18 6 0 -1.497180 1.132988 -0.233820 19 1 0 -0.139596 -1.361328 -2.010840 20 1 0 -0.139558 1.361297 -2.010858 21 8 0 -1.796901 -2.244904 0.104851 22 8 0 -1.796831 2.244946 0.104828 23 8 0 -1.988022 0.000026 0.421341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346910 0.000000 3 C 2.511563 1.510315 0.000000 4 C 2.929282 2.592340 1.559955 0.000000 5 C 2.441344 2.845709 2.592340 1.510315 0.000000 6 C 1.456929 2.441344 2.929282 2.511563 1.346910 7 H 1.087808 2.114958 3.498525 4.016321 3.401673 8 H 2.116253 1.088361 2.221169 3.571697 3.931441 9 H 3.127548 2.107721 1.099287 2.182920 3.306162 10 H 3.619861 3.306167 2.182920 1.099287 2.107721 11 H 3.432968 3.931441 3.571698 2.221169 1.088361 12 H 2.194878 3.401674 4.016320 3.498526 2.114958 13 H 3.781786 3.360557 2.205376 1.095384 2.147029 14 H 3.298497 2.147028 1.095384 2.205377 3.360562 15 C 4.341187 4.152966 3.710149 3.198482 3.286137 16 C 3.386358 3.531218 3.649132 3.350001 2.941129 17 C 3.084172 2.941135 3.349997 3.649112 3.531207 18 C 3.942666 3.286159 3.198478 3.710107 4.152934 19 H 3.545934 4.055744 4.317350 3.793722 2.949795 20 H 2.933776 2.949782 3.793699 4.317327 4.055742 21 O 5.202482 5.096513 4.458586 3.588155 3.632821 22 O 4.530395 3.632837 3.588130 4.458527 5.096475 23 O 4.582031 3.991771 3.423536 3.423509 3.991736 6 7 8 9 10 6 C 0.000000 7 H 2.194878 0.000000 8 H 3.432968 2.444020 0.000000 9 H 3.619855 4.024458 2.548386 0.000000 10 H 3.127551 4.677986 4.234253 2.280006 0.000000 11 H 2.116253 4.299193 5.015166 4.234248 2.548383 12 H 1.087808 2.494400 4.299193 4.677979 4.024461 13 H 3.298496 4.850062 4.251760 2.889764 1.730822 14 H 3.781791 4.202929 2.509683 1.730822 2.889760 15 C 3.942650 5.132518 4.846882 4.742530 4.162330 16 C 3.084164 3.978724 4.206741 4.744919 4.410690 17 C 3.386360 3.533073 3.311469 4.410689 4.744900 18 C 4.341180 4.548701 3.482544 4.162334 4.742486 19 H 2.933769 4.009311 4.811950 5.377269 4.765229 20 H 3.545946 3.046870 3.082272 4.765209 5.377250 21 O 4.530376 6.046574 5.884994 5.402896 4.353634 22 O 5.202476 5.036049 3.480760 4.353619 5.402834 23 O 4.582016 5.372890 4.442468 4.371387 4.371352 11 12 13 14 15 11 H 0.000000 12 H 2.444020 0.000000 13 H 2.509686 4.202928 0.000000 14 H 4.251765 4.850067 2.348670 0.000000 15 C 3.482502 4.548672 2.547929 3.437171 0.000000 16 C 3.311458 3.533059 3.169602 3.632993 1.481725 17 C 4.206727 3.978731 3.632957 3.169602 2.288366 18 C 4.846840 5.132515 3.437101 2.547930 2.265947 19 H 3.082288 3.046852 3.727337 4.504182 2.247916 20 H 4.811951 4.009337 4.504145 3.727309 3.349993 21 O 3.480716 5.036009 2.743320 4.251030 1.200385 22 O 5.884947 6.046576 4.250940 2.743282 3.408032 23 O 4.442411 5.372870 2.763063 2.763119 1.397772 16 17 18 19 20 16 C 0.000000 17 C 1.342092 0.000000 18 C 2.288366 1.481725 0.000000 19 H 1.079143 2.195123 3.349993 0.000000 20 H 2.195123 1.079143 2.247916 2.722626 0.000000 21 O 2.436298 3.458517 3.408032 2.829049 4.497521 22 O 3.458517 2.436298 1.200385 4.497521 2.829049 23 O 2.325149 2.325149 1.397772 3.344468 3.344469 21 22 23 21 O 0.000000 22 O 4.489850 0.000000 23 O 2.275171 2.275170 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1326891 0.7833124 0.6267020 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 794.4745483399 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= 0.000235 0.000000 0.000205 Rot= 1.000000 0.000000 -0.000009 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) = -612.700943829 A.U. after 11 cycles NFock= 11 Conv=0.35D-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= 2.43D-01 1.37D-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= 3.76D-02 5.21D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.26D-04 3.13D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.69D-07 9.23D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.20D-10 5.06D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.97D-13 1.05D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.93D-16 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-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 0.000225142 0.000133436 0.000374872 2 6 0.003454284 0.000300633 0.002224512 3 6 0.002090340 0.000013152 0.001496286 4 6 0.002090302 -0.000013182 0.001496283 5 6 0.003454327 -0.000300714 0.002224577 6 6 0.000225189 -0.000133451 0.000374917 7 1 -0.000009258 0.000008857 0.000012327 8 1 0.000458546 0.000016543 0.000293448 9 1 0.000017215 0.000011862 0.000206256 10 1 0.000017200 -0.000011854 0.000206259 11 1 0.000458554 -0.000016552 0.000293457 12 1 -0.000009248 -0.000008858 0.000012334 13 1 0.000147712 0.000027167 -0.000032462 14 1 0.000147714 -0.000027171 -0.000032452 15 6 -0.001576269 -0.000017716 -0.001072814 16 6 -0.004321442 0.000040202 -0.003392000 17 6 -0.004321414 -0.000040099 -0.003391963 18 6 -0.001576279 0.000017742 -0.001072798 19 1 -0.000345301 0.000002632 -0.000270783 20 1 -0.000345297 -0.000002623 -0.000270777 21 8 0.000223485 0.000033287 0.000419516 22 8 0.000223407 -0.000033297 0.000419469 23 8 -0.000728908 0.000000004 -0.000518466 ------------------------------------------------------------------- Cartesian Forces: Max 0.004321442 RMS 0.001305392 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 = 0.000000065 at pt 69 Maximum DWI gradient std dev = 0.003372635 at pt 71 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 4.74176 # 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 2.399792 0.728857 -0.681696 2 6 0 1.750941 1.423877 0.271546 3 6 0 1.172928 0.779984 1.509490 4 6 0 1.172885 -0.779941 1.509521 5 6 0 1.750871 -1.423914 0.271605 6 6 0 2.399758 -0.728966 -0.681665 7 1 0 2.864529 1.247518 -1.517361 8 1 0 1.692522 2.509267 0.216133 9 1 0 1.766636 1.140840 2.361388 10 1 0 1.766568 -1.140796 2.361436 11 1 0 1.692400 -2.509304 0.216238 12 1 0 2.864472 -1.247685 -1.517306 13 1 0 0.168038 -1.173296 1.698764 14 1 0 0.168104 1.173402 1.698724 15 6 0 -1.503114 -1.132911 -0.237856 16 6 0 -0.632032 -0.670771 -1.344398 17 6 0 -0.632013 0.670762 -1.344406 18 6 0 -1.503080 1.132940 -0.237868 19 1 0 -0.155115 -1.361312 -2.023073 20 1 0 -0.155076 1.361281 -2.023090 21 8 0 -1.796338 -2.244903 0.105981 22 8 0 -1.796268 2.244945 0.105958 23 8 0 -1.990135 0.000026 0.419848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346377 0.000000 3 C 2.511794 1.510365 0.000000 4 C 2.929710 2.592980 1.559925 0.000000 5 C 2.442193 2.847791 2.592980 1.510366 0.000000 6 C 1.457822 2.442193 2.929710 2.511794 1.346377 7 H 1.087807 2.114560 3.498846 4.016747 3.402526 8 H 2.115700 1.088373 2.221074 3.572361 3.934005 9 H 3.135439 2.108980 1.099289 2.183487 3.308384 10 H 3.627290 3.308389 2.183487 1.099289 2.108980 11 H 3.434003 3.934005 3.572362 2.221074 1.088373 12 H 2.195652 3.402526 4.016747 3.498847 2.114560 13 H 3.776970 3.359738 2.204752 1.095563 2.145915 14 H 3.293092 2.145914 1.095563 2.204753 3.359743 15 C 4.346935 4.169596 3.724727 3.215414 3.306457 16 C 3.404421 3.560531 3.675221 3.378534 2.976058 17 C 3.103933 2.976063 3.378530 3.675200 3.560520 18 C 3.948756 3.306478 3.215410 3.724684 4.169564 19 H 3.563095 4.081127 4.339107 3.818481 2.983664 20 H 2.954090 2.983651 3.818459 4.339085 4.081125 21 O 5.202998 5.105932 4.465011 3.596154 3.644742 22 O 4.530545 3.644758 3.596128 4.464952 5.105895 23 O 4.584327 4.005620 3.435204 3.435176 4.005585 6 7 8 9 10 6 C 0.000000 7 H 2.195652 0.000000 8 H 3.434003 2.443483 0.000000 9 H 3.627284 4.032547 2.545625 0.000000 10 H 3.135442 4.685576 4.234474 2.281636 0.000000 11 H 2.115701 4.300344 5.018571 4.234469 2.545622 12 H 1.087807 2.495202 4.300344 4.685569 4.032550 13 H 3.293090 4.845086 4.252472 2.889604 1.730748 14 H 3.776974 4.197547 2.511267 1.730748 2.889600 15 C 3.948740 5.136135 4.866586 4.755763 4.176985 16 C 3.103925 3.991952 4.236915 4.771623 4.439303 17 C 3.404423 3.548009 3.349455 4.439302 4.771604 18 C 4.346929 4.552608 3.508884 4.176989 4.755719 19 H 2.954084 4.022435 4.838304 5.401610 4.792224 20 H 3.563107 3.063775 3.121796 4.792204 5.401591 21 O 4.530526 6.046149 5.898000 5.407855 4.358948 22 O 5.202992 5.035181 3.500523 4.358933 5.407793 23 O 4.584312 5.373711 4.460914 4.379996 4.379961 11 12 13 14 15 11 H 0.000000 12 H 2.443483 0.000000 13 H 2.511270 4.197546 0.000000 14 H 4.252478 4.845091 2.346699 0.000000 15 C 3.508842 4.552579 2.558296 3.444183 0.000000 16 C 3.349444 3.547995 3.186452 3.647161 1.482158 17 C 4.236901 3.991960 3.647125 3.186452 2.288341 18 C 4.866544 5.136131 3.444112 2.558297 2.265851 19 H 3.121813 3.063759 3.740568 4.514535 2.248615 20 H 4.838305 4.022461 4.514497 3.740541 3.350412 21 O 3.500480 5.035142 2.746647 4.252138 1.200304 22 O 5.897953 6.046151 4.252047 2.746610 3.407940 23 O 4.460859 5.373691 2.769481 2.769537 1.397608 16 17 18 19 20 16 C 0.000000 17 C 1.341533 0.000000 18 C 2.288341 1.482158 0.000000 19 H 1.079305 2.194846 3.350412 0.000000 20 H 2.194846 1.079305 2.248615 2.722594 0.000000 21 O 2.436616 3.458378 3.407940 2.829703 4.497916 22 O 3.458377 2.436616 1.200304 4.497916 2.829703 23 O 2.325290 2.325290 1.397608 3.344907 3.344907 21 22 23 21 O 0.000000 22 O 4.489848 0.000000 23 O 2.275033 2.275033 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1292929 0.7781494 0.6242833 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 793.1988467736 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= 8.91D-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= 0.000240 0.000000 0.000206 Rot= 1.000000 0.000000 -0.000022 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) = -612.701821633 A.U. after 11 cycles NFock= 11 Conv=0.38D-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= 2.43D-01 1.38D-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= 3.82D-02 5.31D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.28D-04 3.17D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.74D-07 9.34D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.28D-10 5.13D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.23D-13 1.08D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.40D-16 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.000226190 0.000111199 0.000385122 2 6 0.003079537 0.000232373 0.001996733 3 6 0.002044247 0.000011835 0.001443446 4 6 0.002044212 -0.000011867 0.001443442 5 6 0.003079574 -0.000232444 0.001996786 6 6 0.000226225 -0.000111209 0.000385159 7 1 -0.000010692 0.000007000 0.000012802 8 1 0.000403869 0.000010325 0.000258710 9 1 0.000043165 0.000010845 0.000185101 10 1 0.000043152 -0.000010839 0.000185103 11 1 0.000403875 -0.000010333 0.000258717 12 1 -0.000010684 -0.000007001 0.000012808 13 1 0.000149195 0.000023630 -0.000007742 14 1 0.000149197 -0.000023633 -0.000007733 15 6 -0.001458011 -0.000021088 -0.000999117 16 6 -0.003984392 0.000028375 -0.003086738 17 6 -0.003984373 -0.000028281 -0.003086711 18 6 -0.001458023 0.000021113 -0.000999105 19 1 -0.000333220 0.000002609 -0.000257886 20 1 -0.000333217 -0.000002601 -0.000257882 21 8 0.000186204 0.000039427 0.000327922 22 8 0.000186134 -0.000039437 0.000327885 23 8 -0.000692165 0.000000003 -0.000516823 ------------------------------------------------------------------- Cartesian Forces: Max 0.003984392 RMS 0.001197964 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 = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.003266970 at pt 71 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 5.02069 # 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 2.400806 0.729254 -0.680144 2 6 0 1.763284 1.424759 0.279703 3 6 0 1.181533 0.779975 1.515477 4 6 0 1.181490 -0.779932 1.515507 5 6 0 1.763214 -1.424797 0.279763 6 6 0 2.400772 -0.729363 -0.680113 7 1 0 2.863937 1.247865 -1.516729 8 1 0 1.711584 2.510703 0.228450 9 1 0 1.769822 1.141624 2.370788 10 1 0 1.769753 -1.141580 2.370836 11 1 0 1.711463 -2.510740 0.228556 12 1 0 2.863881 -1.248032 -1.516674 13 1 0 0.175019 -1.172354 1.699024 14 1 0 0.175085 1.172460 1.698985 15 6 0 -1.509056 -1.132870 -0.241959 16 6 0 -0.648310 -0.670528 -1.357025 17 6 0 -0.648292 0.670519 -1.357034 18 6 0 -1.509022 1.132900 -0.241971 19 1 0 -0.171384 -1.361277 -2.035733 20 1 0 -0.171345 1.361247 -2.035749 21 8 0 -1.795839 -2.244886 0.106927 22 8 0 -1.795770 2.244928 0.106904 23 8 0 -1.992304 0.000026 0.418252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345908 0.000000 3 C 2.511961 1.510403 0.000000 4 C 2.930061 2.593523 1.559907 0.000000 5 C 2.442925 2.849557 2.593523 1.510403 0.000000 6 C 1.458617 2.442925 2.930061 2.511961 1.345908 7 H 1.087806 2.114213 3.499096 4.017094 3.403248 8 H 2.115214 1.088381 2.220993 3.572925 3.936173 9 H 3.142670 2.110176 1.099287 2.184037 3.310430 10 H 3.634106 3.310435 2.184037 1.099286 2.110176 11 H 3.434894 3.936173 3.572926 2.220993 1.088381 12 H 2.196334 3.403248 4.017094 3.499096 2.114213 13 H 3.772357 3.358877 2.204166 1.095745 2.144853 14 H 3.287935 2.144852 1.095745 2.204166 3.358882 15 C 4.352761 4.185906 3.739896 3.233000 3.326434 16 C 3.422669 3.589554 3.701831 3.407577 3.010556 17 C 3.123879 3.010562 3.407573 3.701811 3.589543 18 C 3.954955 3.326456 3.232996 3.739854 4.185875 19 H 3.581075 4.106846 4.361930 3.844416 3.017984 20 H 2.975406 3.017970 3.844394 4.361907 4.106843 21 O 5.203539 5.115028 4.471973 3.604813 3.656403 22 O 4.530779 3.656419 3.604788 4.471915 5.114991 23 O 4.586682 4.019141 3.447530 3.447502 4.019106 6 7 8 9 10 6 C 0.000000 7 H 2.196333 0.000000 8 H 3.434894 2.443015 0.000000 9 H 3.634100 4.039945 2.543104 0.000000 10 H 3.142674 4.692531 4.234663 2.283204 0.000000 11 H 2.115214 4.301317 5.021443 4.234658 2.543101 12 H 1.087806 2.495897 4.301318 4.692523 4.039948 13 H 3.287933 4.840331 4.253061 2.889491 1.730738 14 H 3.772362 4.192425 2.512807 1.730739 2.889486 15 C 3.954939 5.139650 4.885635 4.769781 4.192536 16 C 3.123871 4.005199 4.266505 4.798734 4.468319 17 C 3.422671 3.562946 3.386598 4.468318 4.798714 18 C 4.352755 4.556423 3.534394 4.192541 4.769736 19 H 2.975400 4.036107 4.864599 5.426805 4.820179 20 H 3.581087 3.081424 3.161214 4.820159 5.426786 21 O 4.530760 6.045584 5.910365 5.413636 4.365320 22 O 5.203534 5.034202 3.519509 4.365306 5.413574 23 O 4.586668 5.374414 4.478651 4.389673 4.389638 11 12 13 14 15 11 H 0.000000 12 H 2.443016 0.000000 13 H 2.512810 4.192423 0.000000 14 H 4.253067 4.840337 2.344814 0.000000 15 C 3.534353 4.556395 2.570035 3.452266 0.000000 16 C 3.386588 3.562932 3.204549 3.662483 1.482571 17 C 4.266492 4.005207 3.662446 3.204550 2.288345 18 C 4.885594 5.139647 3.452195 2.570037 2.265770 19 H 3.161231 3.081408 3.755542 4.526365 2.249258 20 H 4.864600 4.036133 4.526327 3.755515 3.350787 21 O 3.519466 5.034162 2.751251 4.254109 1.200227 22 O 5.910318 6.045587 4.254018 2.751214 3.407849 23 O 4.478595 5.374394 2.777073 2.777130 1.397448 16 17 18 19 20 16 C 0.000000 17 C 1.341047 0.000000 18 C 2.288344 1.482571 0.000000 19 H 1.079462 2.194600 3.350787 0.000000 20 H 2.194600 1.079462 2.249258 2.722524 0.000000 21 O 2.436921 3.458271 3.407849 2.830303 4.498249 22 O 3.458271 2.436921 1.200227 4.498248 2.830303 23 O 2.325418 2.325418 1.397448 3.345286 3.345286 21 22 23 21 O 0.000000 22 O 4.489814 0.000000 23 O 2.274896 2.274895 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1259631 0.7729581 0.6218315 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 791.9244222490 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= 9.01D-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= 0.000246 0.000000 0.000207 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) = -612.702625895 A.U. after 11 cycles NFock= 11 Conv=0.40D-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= 2.43D-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= 3.88D-02 5.36D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-04 3.22D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.79D-07 9.43D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.35D-10 5.18D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.44D-13 1.11D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.69D-16 4.56D-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 0.000222948 0.000092816 0.000388738 2 6 0.002729166 0.000177576 0.001783248 3 6 0.001984804 0.000010254 0.001386122 4 6 0.001984773 -0.000010287 0.001386120 5 6 0.002729202 -0.000177638 0.001783295 6 6 0.000222974 -0.000092821 0.000388767 7 1 -0.000012580 0.000005502 0.000012712 8 1 0.000352845 0.000005959 0.000226519 9 1 0.000065045 0.000009931 0.000165795 10 1 0.000065033 -0.000009928 0.000165797 11 1 0.000352851 -0.000005966 0.000226525 12 1 -0.000012573 -0.000005502 0.000012716 13 1 0.000148526 0.000020862 0.000013058 14 1 0.000148528 -0.000020865 0.000013068 15 6 -0.001342016 -0.000023308 -0.000925825 16 6 -0.003658138 0.000019184 -0.002797862 17 6 -0.003658123 -0.000019099 -0.002797839 18 6 -0.001342028 0.000023332 -0.000925817 19 1 -0.000318773 0.000002565 -0.000243333 20 1 -0.000318771 -0.000002556 -0.000243330 21 8 0.000149674 0.000043346 0.000240471 22 8 0.000149610 -0.000043356 0.000240443 23 8 -0.000642977 0.000000001 -0.000499389 ------------------------------------------------------------------- Cartesian Forces: Max 0.003658138 RMS 0.001095502 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 = 0.000000040 at pt 69 Maximum DWI gradient std dev = 0.003175346 at pt 71 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 5.29962 # 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 2.401887 0.729609 -0.678441 2 6 0 1.775225 1.425504 0.287677 3 6 0 1.190652 0.779971 1.521761 4 6 0 1.190609 -0.779928 1.521791 5 6 0 1.775156 -1.425542 0.287737 6 6 0 2.401853 -0.729718 -0.678409 7 1 0 2.863192 1.248164 -1.516067 8 1 0 1.729742 2.511905 0.240236 9 1 0 1.774295 1.142383 2.379920 10 1 0 1.774226 -1.142339 2.379969 11 1 0 1.729621 -2.511943 0.240343 12 1 0 2.863136 -1.248331 -1.516012 13 1 0 0.182696 -1.171436 1.700372 14 1 0 0.182762 1.171542 1.700334 15 6 0 -1.515027 -1.132836 -0.246111 16 6 0 -0.664641 -0.670316 -1.369545 17 6 0 -0.664622 0.670308 -1.369553 18 6 0 -1.514993 1.132865 -0.246123 19 1 0 -0.188346 -1.361230 -2.048768 20 1 0 -0.188307 1.361200 -2.048785 21 8 0 -1.795420 -2.244856 0.107668 22 8 0 -1.795351 2.244897 0.107644 23 8 0 -1.994488 0.000026 0.416590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345496 0.000000 3 C 2.512073 1.510430 0.000000 4 C 2.930344 2.593982 1.559899 0.000000 5 C 2.443557 2.851046 2.593982 1.510431 0.000000 6 C 1.459327 2.443557 2.930344 2.512074 1.345496 7 H 1.087805 2.113911 3.499285 4.017372 3.403857 8 H 2.114787 1.088387 2.220928 3.573404 3.937995 9 H 3.149257 2.111311 1.099281 2.184572 3.312320 10 H 3.640332 3.312326 2.184572 1.099281 2.111311 11 H 3.435661 3.937995 3.573404 2.220928 1.088387 12 H 2.196935 3.403857 4.017372 3.499285 2.113911 13 H 3.767961 3.357969 2.203603 1.095928 2.143836 14 H 3.283046 2.143836 1.095928 2.203603 3.357974 15 C 4.358650 4.201879 3.755649 3.251229 3.346039 16 C 3.441076 3.618258 3.728953 3.437119 3.044595 17 C 3.143983 3.044600 3.437115 3.728933 3.618247 18 C 3.961245 3.346060 3.251225 3.755607 4.201849 19 H 3.599821 4.132853 4.385779 3.871476 3.052660 20 H 2.997642 3.052646 3.871454 4.385756 4.132851 21 O 5.204113 5.123812 4.479493 3.614157 3.667794 22 O 4.531096 3.667810 3.614132 4.479435 5.123776 23 O 4.589063 4.032288 3.460468 3.460440 4.032253 6 7 8 9 10 6 C 0.000000 7 H 2.196935 0.000000 8 H 3.435661 2.442612 0.000000 9 H 3.640325 4.046678 2.540831 0.000000 10 H 3.149261 4.698878 4.234848 2.284722 0.000000 11 H 2.114787 4.302135 5.023848 4.234842 2.540827 12 H 1.087805 2.496496 4.302135 4.698870 4.046681 13 H 3.283043 4.835805 4.253511 2.889418 1.730799 14 H 3.767967 4.187578 2.514281 1.730799 2.889413 15 C 3.961229 5.143030 4.903998 4.784590 4.208987 16 C 3.143975 4.018413 4.295462 4.826259 4.497747 17 C 3.441079 3.577829 3.422847 4.497746 4.826239 18 C 4.358644 4.560106 3.559018 4.208992 4.784545 19 H 2.997636 4.050259 4.890785 5.452827 4.849053 20 H 3.599833 3.099712 3.200414 4.849032 5.452807 21 O 4.531077 6.044863 5.922087 5.420275 4.372787 22 O 5.204108 5.033085 3.537677 4.372773 5.420213 23 O 4.589048 5.374949 4.495613 4.400384 4.400348 11 12 13 14 15 11 H 0.000000 12 H 2.442612 0.000000 13 H 2.514284 4.187577 0.000000 14 H 4.253517 4.835812 2.342978 0.000000 15 C 3.558977 4.560077 2.583128 3.461400 0.000000 16 C 3.422838 3.577816 3.223894 3.678952 1.482965 17 C 4.295450 4.018421 3.678915 3.223895 2.288371 18 C 4.903958 5.143028 3.461329 2.583130 2.265701 19 H 3.200432 3.099696 3.772234 4.539650 2.249850 20 H 4.890787 4.050285 4.539612 3.772208 3.351125 21 O 3.537634 5.033045 2.757151 4.256943 1.200153 22 O 5.922041 6.044866 4.256852 2.757115 3.407757 23 O 4.495558 5.374929 2.785777 2.785833 1.397294 16 17 18 19 20 16 C 0.000000 17 C 1.340624 0.000000 18 C 2.288370 1.482965 0.000000 19 H 1.079613 2.194384 3.351125 0.000000 20 H 2.194384 1.079613 2.249850 2.722431 0.000000 21 O 2.437210 3.458188 3.407756 2.830848 4.498526 22 O 3.458188 2.437210 1.200153 4.498526 2.830848 23 O 2.325538 2.325538 1.397293 3.345618 3.345618 21 22 23 21 O 0.000000 22 O 4.489753 0.000000 23 O 2.274764 2.274764 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1226978 0.7677478 0.6193494 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 790.6523160192 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= 9.11D-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= 0.000250 0.000000 0.000210 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) = -612.703360037 A.U. after 11 cycles NFock= 11 Conv=0.41D-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= 2.44D-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= 3.95D-02 5.37D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.31D-04 3.25D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.84D-07 9.51D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.41D-10 5.21D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.64D-13 1.13D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.01D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.000215510 0.000077520 0.000386459 2 6 0.002403066 0.000134064 0.001584210 3 6 0.001911523 0.000008445 0.001323493 4 6 0.001911496 -0.000008478 0.001323492 5 6 0.002403103 -0.000134117 0.001584252 6 6 0.000215531 -0.000077522 0.000386483 7 1 -0.000014711 0.000004281 0.000012299 8 1 0.000305345 0.000003015 0.000196863 9 1 0.000082597 0.000009180 0.000148085 10 1 0.000082586 -0.000009179 0.000148087 11 1 0.000305351 -0.000003021 0.000196868 12 1 -0.000014706 -0.000004281 0.000012302 13 1 0.000145748 0.000018795 0.000029906 14 1 0.000145750 -0.000018798 0.000029916 15 6 -0.001227312 -0.000024780 -0.000853161 16 6 -0.003340944 0.000012124 -0.002523632 17 6 -0.003340931 -0.000012048 -0.002523611 18 6 -0.001227323 0.000024801 -0.000853154 19 1 -0.000302324 0.000002524 -0.000227588 20 1 -0.000302322 -0.000002517 -0.000227585 21 8 0.000113261 0.000045422 0.000158377 22 8 0.000113203 -0.000045433 0.000158356 23 8 -0.000583496 0.000000000 -0.000470717 ------------------------------------------------------------------- Cartesian Forces: Max 0.003340944 RMS 0.000997437 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 = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.003108895 at pt 71 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 5.57855 # 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 2.403023 0.729928 -0.676591 2 6 0 1.786753 1.426131 0.295467 3 6 0 1.200274 0.779969 1.528343 4 6 0 1.200231 -0.779927 1.528374 5 6 0 1.786684 -1.426169 0.295527 6 6 0 2.402989 -0.730037 -0.676559 7 1 0 2.862257 1.248421 -1.515393 8 1 0 1.746952 2.512905 0.251481 9 1 0 1.780039 1.143126 2.388803 10 1 0 1.779969 -1.143082 2.388852 11 1 0 1.746831 -2.512944 0.251588 12 1 0 2.862201 -1.248587 -1.515338 13 1 0 0.191038 -1.170523 1.702793 14 1 0 0.191104 1.170628 1.702755 15 6 0 -1.521015 -1.132807 -0.250305 16 6 0 -0.681003 -0.670131 -1.381948 17 6 0 -0.680984 0.670123 -1.381956 18 6 0 -1.520981 1.132836 -0.250318 19 1 0 -0.205947 -1.361175 -2.062138 20 1 0 -0.205909 1.361146 -2.062155 21 8 0 -1.795098 -2.244815 0.108178 22 8 0 -1.795029 2.244856 0.108155 23 8 0 -1.996647 0.000026 0.414891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345133 0.000000 3 C 2.512139 1.510453 0.000000 4 C 2.930570 2.594370 1.559896 0.000000 5 C 2.444103 2.852299 2.594371 1.510453 0.000000 6 C 1.459965 2.444103 2.930570 2.512140 1.345133 7 H 1.087805 2.113647 3.499424 4.017592 3.404367 8 H 2.114416 1.088393 2.220879 3.573808 3.939521 9 H 3.155231 2.112391 1.099273 2.185097 3.314080 10 H 3.645998 3.314085 2.185097 1.099273 2.112391 11 H 3.436323 3.939521 3.573808 2.220879 1.088393 12 H 2.197468 3.404367 4.017592 3.499424 2.113647 13 H 3.763782 3.357005 2.203045 1.096110 2.142858 14 H 3.278428 2.142857 1.096110 2.203046 3.357011 15 C 4.364581 4.217506 3.771964 3.270076 3.365244 16 C 3.459611 3.646622 3.756566 3.467141 3.078148 17 C 3.164209 3.078152 3.467138 3.756546 3.646612 18 C 3.967600 3.365264 3.270073 3.771922 4.217475 19 H 3.619279 4.159114 4.410614 3.899611 3.087619 20 H 3.020720 3.087605 3.899589 4.410591 4.159112 21 O 5.204726 5.132306 4.487587 3.624202 3.678919 22 O 4.531498 3.678934 3.624178 4.487529 5.132270 23 O 4.591425 4.045016 3.473959 3.473931 4.044981 6 7 8 9 10 6 C 0.000000 7 H 2.197467 0.000000 8 H 3.436323 2.442268 0.000000 9 H 3.645991 4.052781 2.538806 0.000000 10 H 3.155235 4.704654 4.235055 2.286208 0.000000 11 H 2.114416 4.302820 5.025849 4.235049 2.538803 12 H 1.087805 2.497008 4.302820 4.704645 4.052784 13 H 3.278425 4.831503 4.253800 2.889378 1.730934 14 H 3.763788 4.183012 2.515664 1.730934 2.889373 15 C 3.967584 5.146237 4.921647 4.800179 4.226317 16 C 3.164202 4.031543 4.323746 4.854194 4.527582 17 C 3.459614 3.592602 3.458155 4.527582 4.854174 18 C 4.364575 4.563611 3.582705 4.226322 4.800134 19 H 3.020715 4.064824 4.916823 5.479649 4.878806 20 H 3.619291 3.118541 3.239309 4.878785 5.479629 21 O 4.531478 6.043974 5.933174 5.427798 4.381369 22 O 5.204721 5.031809 3.554999 4.381356 5.427736 23 O 4.591410 5.375261 4.511740 4.412070 4.412034 11 12 13 14 15 11 H 0.000000 12 H 2.442268 0.000000 13 H 2.515668 4.183010 0.000000 14 H 4.253807 4.831510 2.341151 0.000000 15 C 3.582665 4.563583 2.597526 3.471543 0.000000 16 C 3.458147 3.592590 3.244453 3.696533 1.483342 17 C 4.323733 4.031551 3.696496 3.244455 2.288415 18 C 4.921607 5.146235 3.471471 2.597529 2.265643 19 H 3.239328 3.118526 3.790601 4.554350 2.250398 20 H 4.916825 4.064851 4.554311 3.790576 3.351433 21 O 3.554957 5.031770 2.764351 4.260625 1.200081 22 O 5.933128 6.043978 4.260534 2.764315 3.407666 23 O 4.511686 5.375241 2.795504 2.795561 1.397147 16 17 18 19 20 16 C 0.000000 17 C 1.340254 0.000000 18 C 2.288414 1.483342 0.000000 19 H 1.079759 2.194193 3.351432 0.000000 20 H 2.194193 1.079759 2.250398 2.722321 0.000000 21 O 2.437480 3.458123 3.407665 2.831341 4.498757 22 O 3.458122 2.437480 1.200081 4.498757 2.831341 23 O 2.325652 2.325652 1.397147 3.345915 3.345915 21 22 23 21 O 0.000000 22 O 4.489671 0.000000 23 O 2.274643 2.274643 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1194964 0.7625283 0.6168395 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 789.3838851938 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= 9.21D-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= 0.000253 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000062 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) = -612.704027314 A.U. after 11 cycles NFock= 11 Conv=0.42D-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= 2.44D-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= 4.02D-02 5.36D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.32D-04 3.29D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.89D-07 9.58D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.47D-10 5.21D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.81D-13 1.14D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.000203780 0.000064762 0.000378864 2 6 0.002104543 0.000100009 0.001401449 3 6 0.001824053 0.000006649 0.001254777 4 6 0.001824028 -0.000006680 0.001254776 5 6 0.002104580 -0.000100055 0.001401486 6 6 0.000203800 -0.000064760 0.000378885 7 1 -0.000016922 0.000003257 0.000011759 8 1 0.000261766 0.000001140 0.000169907 9 1 0.000095519 0.000008562 0.000131860 10 1 0.000095509 -0.000008561 0.000131863 11 1 0.000261773 -0.000001145 0.000169911 12 1 -0.000016918 -0.000003257 0.000011761 13 1 0.000140956 0.000017109 0.000042877 14 1 0.000140958 -0.000017111 0.000042887 15 6 -0.001113834 -0.000025607 -0.000781598 16 6 -0.003034450 0.000006959 -0.002264539 17 6 -0.003034440 -0.000006890 -0.002264521 18 6 -0.001113843 0.000025625 -0.000781591 19 1 -0.000284378 0.000002569 -0.000210962 20 1 -0.000284376 -0.000002562 -0.000210960 21 8 0.000076936 0.000045837 0.000082692 22 8 0.000076885 -0.000045848 0.000082676 23 8 -0.000515924 -0.000000001 -0.000434256 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034450 RMS 0.000904039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 15 Maximum DWI gradient std dev = 0.003073026 at pt 71 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 5.85748 # 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 2.404197 0.730215 -0.674600 2 6 0 1.797877 1.426658 0.303082 3 6 0 1.210370 0.779970 1.535216 4 6 0 1.210327 -0.779928 1.535246 5 6 0 1.797809 -1.426697 0.303142 6 6 0 2.404163 -0.730324 -0.674568 7 1 0 2.861098 1.248639 -1.514719 8 1 0 1.763204 2.513735 0.262194 9 1 0 1.786991 1.143859 2.397464 10 1 0 1.786920 -1.143815 2.397513 11 1 0 1.763084 -2.513773 0.262301 12 1 0 2.861042 -1.248805 -1.514663 13 1 0 0.199995 -1.169600 1.706233 14 1 0 0.200061 1.169705 1.706195 15 6 0 -1.526997 -1.132783 -0.254536 16 6 0 -0.697376 -0.669968 -1.394227 17 6 0 -0.697357 0.669960 -1.394236 18 6 0 -1.526963 1.132812 -0.254549 19 1 0 -0.224136 -1.361114 -2.075801 20 1 0 -0.224097 1.361085 -2.075818 21 8 0 -1.794892 -2.244766 0.108435 22 8 0 -1.794824 2.244808 0.108412 23 8 0 -1.998730 0.000026 0.413186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344811 0.000000 3 C 2.512167 1.510472 0.000000 4 C 2.930746 2.594700 1.559898 0.000000 5 C 2.444576 2.853355 2.594700 1.510472 0.000000 6 C 1.460539 2.444576 2.930746 2.512167 1.344811 7 H 1.087806 2.113416 3.499522 4.017762 3.404794 8 H 2.114095 1.088398 2.220844 3.574150 3.940796 9 H 3.160636 2.113417 1.099263 2.185616 3.315729 10 H 3.651150 3.315735 2.185616 1.099263 2.113417 11 H 3.436898 3.940796 3.574150 2.220844 1.088398 12 H 2.197939 3.404794 4.017762 3.499522 2.113416 13 H 3.759809 3.355982 2.202482 1.096289 2.141909 14 H 3.274072 2.141908 1.096290 2.202482 3.355988 15 C 4.370526 4.232785 3.788801 3.289494 3.384040 16 C 3.478236 3.674641 3.784633 3.497604 3.111213 17 C 3.184516 3.111217 3.497600 3.784613 3.674631 18 C 3.973984 3.384060 3.289490 3.788759 4.232755 19 H 3.639390 4.185606 4.436383 3.928756 3.122809 20 H 3.044559 3.122794 3.928734 4.436360 4.185604 21 O 5.205382 5.140549 4.496258 3.634953 3.689803 22 O 4.531983 3.689819 3.634929 4.496199 5.140513 23 O 4.593715 4.057294 3.487920 3.487892 4.057259 6 7 8 9 10 6 C 0.000000 7 H 2.197939 0.000000 8 H 3.436898 2.441979 0.000000 9 H 3.651142 4.058307 2.537026 0.000000 10 H 3.160640 4.709910 4.235306 2.287673 0.000000 11 H 2.114095 4.303392 5.027508 4.235300 2.537023 12 H 1.087806 2.497444 4.303392 4.709901 4.058311 13 H 3.274070 4.827409 4.253919 2.889368 1.731145 14 H 3.759815 4.178712 2.516937 1.731146 2.889362 15 C 3.973968 5.149233 4.938575 4.816505 4.244471 16 C 3.184509 4.044540 4.351338 4.882516 4.557801 17 C 3.478238 3.607213 3.492510 4.557801 4.882496 18 C 4.370520 4.566894 3.605436 4.244477 4.816460 19 H 3.044554 4.079742 4.942692 5.507234 4.909390 20 H 3.639402 3.137819 3.277845 4.909370 5.507214 21 O 4.531964 6.042909 5.943654 5.436205 4.391054 22 O 5.205378 5.030359 3.571488 4.391041 5.436142 23 O 4.593701 5.375293 4.526995 4.424635 4.424598 11 12 13 14 15 11 H 0.000000 12 H 2.441979 0.000000 13 H 2.516940 4.178710 0.000000 14 H 4.253926 4.827416 2.339305 0.000000 15 C 3.605397 4.566867 2.613135 3.482621 0.000000 16 C 3.492502 3.607201 3.266154 3.715160 1.483700 17 C 4.351326 4.044548 3.715121 3.266156 2.288471 18 C 4.938535 5.149231 3.482549 2.613138 2.265595 19 H 3.277864 3.137804 3.810558 4.570393 2.250908 20 H 4.942693 4.079768 4.570353 3.810533 3.351715 21 O 3.571447 5.030320 2.772817 4.265125 1.200010 22 O 5.943609 6.042913 4.265034 2.772783 3.407577 23 O 4.526941 5.375274 2.806134 2.806191 1.397011 16 17 18 19 20 16 C 0.000000 17 C 1.339928 0.000000 18 C 2.288471 1.483700 0.000000 19 H 1.079899 2.194022 3.351714 0.000000 20 H 2.194022 1.079899 2.250909 2.722199 0.000000 21 O 2.437731 3.458068 3.407577 2.831785 4.498947 22 O 3.458068 2.437730 1.200010 4.498947 2.831785 23 O 2.325760 2.325760 1.397011 3.346184 3.346184 21 22 23 21 O 0.000000 22 O 4.489575 0.000000 23 O 2.274536 2.274536 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1163595 0.7573102 0.6143052 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 788.1209450414 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= 9.30D-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= 0.000253 0.000000 0.000214 Rot= 1.000000 0.000000 -0.000073 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) = -612.704631382 A.U. after 11 cycles NFock= 11 Conv=0.42D-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= 2.44D-01 1.40D-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= 4.09D-02 5.34D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.34D-04 3.31D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.93D-07 9.64D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.52D-10 5.20D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.97D-13 1.16D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-15 4.88D-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 0.000188093 0.000054234 0.000366470 2 6 0.001838210 0.000073700 0.001237659 3 6 0.001723426 0.000005133 0.001180061 4 6 0.001723401 -0.000005163 0.001180056 5 6 0.001838249 -0.000073738 0.001237692 6 6 0.000188115 -0.000054231 0.000366489 7 1 -0.000019049 0.000002377 0.000011219 8 1 0.000222958 0.000000028 0.000145996 9 1 0.000103599 0.000008003 0.000117176 10 1 0.000103588 -0.000008004 0.000117179 11 1 0.000222964 -0.000000032 0.000146000 12 1 -0.000019045 -0.000002376 0.000011222 13 1 0.000134424 0.000015429 0.000052109 14 1 0.000134426 -0.000015430 0.000052119 15 6 -0.001002930 -0.000025700 -0.000712072 16 6 -0.002743176 0.000003418 -0.002023193 17 6 -0.002743169 -0.000003356 -0.002023177 18 6 -0.001002938 0.000025715 -0.000712065 19 1 -0.000265678 0.000002759 -0.000193862 20 1 -0.000265677 -0.000002752 -0.000193860 21 8 0.000041342 0.000044702 0.000014562 22 8 0.000041297 -0.000044713 0.000014552 23 8 -0.000442430 -0.000000003 -0.000392332 ------------------------------------------------------------------- Cartesian Forces: Max 0.002743176 RMS 0.000816276 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 = 0.000000071 at pt 29 Maximum DWI gradient std dev = 0.003071369 at pt 71 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 = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 6.13641 # 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 2.405386 0.730474 -0.672478 2 6 0 1.808630 1.427105 0.310545 3 6 0 1.220888 0.779973 1.542355 4 6 0 1.220845 -0.779930 1.542385 5 6 0 1.808562 -1.427143 0.310606 6 6 0 2.405353 -0.730583 -0.672446 7 1 0 2.859690 1.248825 -1.514051 8 1 0 1.778543 2.514423 0.272413 9 1 0 1.795032 1.144583 2.405935 10 1 0 1.794960 -1.144539 2.405984 11 1 0 1.778423 -2.514462 0.272521 12 1 0 2.859635 -1.248991 -1.513996 13 1 0 0.209494 -1.168666 1.710596 14 1 0 0.209561 1.168771 1.710560 15 6 0 -1.532951 -1.132764 -0.258794 16 6 0 -0.713741 -0.669821 -1.406378 17 6 0 -0.713722 0.669814 -1.406386 18 6 0 -1.532917 1.132793 -0.258806 19 1 0 -0.242864 -1.361049 -2.089718 20 1 0 -0.242825 1.361020 -2.089734 21 8 0 -1.794826 -2.244715 0.108417 22 8 0 -1.794757 2.244756 0.108394 23 8 0 -2.000682 0.000026 0.411510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344524 0.000000 3 C 2.512164 1.510488 0.000000 4 C 2.930883 2.594981 1.559903 0.000000 5 C 2.444988 2.854248 2.594981 1.510489 0.000000 6 C 1.461057 2.444988 2.930883 2.512164 1.344524 7 H 1.087808 2.113212 3.499587 4.017893 3.405150 8 H 2.113818 1.088403 2.220822 3.574440 3.941866 9 H 3.165540 2.114394 1.099250 2.186129 3.317282 10 H 3.655848 3.317289 2.186129 1.099250 2.114394 11 H 3.437399 3.941866 3.574440 2.220822 1.088403 12 H 2.198358 3.405151 4.017893 3.499588 2.113212 13 H 3.756024 3.354908 2.201912 1.096467 2.140981 14 H 3.269957 2.140981 1.096467 2.201912 3.354914 15 C 4.376447 4.247733 3.806090 3.309400 3.402438 16 C 3.496912 3.702335 3.813098 3.528448 3.143817 17 C 3.204861 3.143820 3.528445 3.813077 3.702325 18 C 3.980353 3.402458 3.309396 3.806048 4.247704 19 H 3.660091 4.212326 4.463014 3.958828 3.158207 20 H 3.069076 3.158192 3.958806 4.462991 4.212325 21 O 5.206085 5.148593 4.505490 3.646385 3.700501 22 O 4.532550 3.700516 3.646362 4.505432 5.148558 23 O 4.595869 4.069104 3.502234 3.502206 4.069070 6 7 8 9 10 6 C 0.000000 7 H 2.198358 0.000000 8 H 3.437399 2.441736 0.000000 9 H 3.655840 4.063330 2.535478 0.000000 10 H 3.165544 4.714713 4.235611 2.289122 0.000000 11 H 2.113818 4.303871 5.028885 4.235604 2.535474 12 H 1.087808 2.497816 4.303871 4.714704 4.063334 13 H 3.269954 4.823500 4.253872 2.889385 1.731429 14 H 3.756030 4.174651 2.518084 1.731430 2.889379 15 C 3.980338 5.151983 4.954810 4.833482 4.263352 16 C 3.204855 4.057364 4.378268 4.911184 4.588359 17 C 3.496914 3.621618 3.525952 4.588359 4.911164 18 C 4.376441 4.569912 3.627239 4.263358 4.833437 19 H 3.069071 4.094957 4.968404 5.535531 4.940743 20 H 3.660103 3.157467 3.316023 4.940723 5.535511 21 O 4.532531 6.041667 5.953592 5.445457 4.401791 22 O 5.206081 5.028726 3.587213 4.401779 5.445394 23 O 4.595855 5.374988 4.541375 4.437925 4.437888 11 12 13 14 15 11 H 0.000000 12 H 2.441736 0.000000 13 H 2.518088 4.174648 0.000000 14 H 4.253880 4.823507 2.337437 0.000000 15 C 3.627200 4.569885 2.629810 3.494533 0.000000 16 C 3.525944 3.621607 3.288881 3.734730 1.484038 17 C 4.378257 4.057373 3.734691 3.288884 2.288534 18 C 4.954771 5.151981 3.494461 2.629814 2.265557 19 H 3.316043 3.157453 3.831975 4.587678 2.251383 20 H 4.968406 4.094984 4.587638 3.831951 3.351973 21 O 3.587172 5.028687 2.782473 4.270400 1.199941 22 O 5.953546 6.041671 4.270308 2.782439 3.407493 23 O 4.541321 5.374969 2.817507 2.817565 1.396886 16 17 18 19 20 16 C 0.000000 17 C 1.339636 0.000000 18 C 2.288534 1.484038 0.000000 19 H 1.080035 2.193868 3.351973 0.000000 20 H 2.193868 1.080035 2.251383 2.722069 0.000000 21 O 2.437958 3.458019 3.407493 2.832181 4.499100 22 O 3.458018 2.437957 1.199941 4.499100 2.832181 23 O 2.325860 2.325860 1.396886 3.346429 3.346429 21 22 23 21 O 0.000000 22 O 4.489471 0.000000 23 O 2.274445 2.274445 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1132888 0.7521050 0.6117500 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 786.8656712844 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= 9.39D-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= 0.000252 0.000000 0.000216 Rot= 1.000000 0.000000 -0.000082 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) = -612.705176623 A.U. after 11 cycles NFock= 11 Conv=0.40D-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= 2.45D-01 1.40D-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= 4.17D-02 5.32D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.35D-04 3.33D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.99D-07 9.69D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.57D-10 5.16D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.11D-13 1.17D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.08D-15 4.90D-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 0.000169641 0.000045769 0.000350282 2 6 0.001606697 0.000053502 0.001094497 3 6 0.001612488 0.000004016 0.001100785 4 6 0.001612456 -0.000004044 0.001100775 5 6 0.001606736 -0.000053534 0.001094526 6 6 0.000169665 -0.000045763 0.000350300 7 1 -0.000020889 0.000001628 0.000010771 8 1 0.000189659 -0.000000603 0.000125427 9 1 0.000106992 0.000007438 0.000104129 10 1 0.000106980 -0.000007441 0.000104132 11 1 0.000189666 0.000000600 0.000125430 12 1 -0.000020884 -0.000001626 0.000010773 13 1 0.000126634 0.000013513 0.000057993 14 1 0.000126638 -0.000013513 0.000058004 15 6 -0.000896773 -0.000024919 -0.000645868 16 6 -0.002472553 0.000001077 -0.001803000 17 6 -0.002472547 -0.000001021 -0.001802986 18 6 -0.000896780 0.000024931 -0.000645862 19 1 -0.000247045 0.000003105 -0.000176809 20 1 -0.000247045 -0.000003099 -0.000176807 21 8 0.000007667 0.000042241 -0.000044859 22 8 0.000007628 -0.000042252 -0.000044863 23 8 -0.000365030 -0.000000004 -0.000346768 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472553 RMS 0.000735263 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 = 0.000000091 at pt 29 Maximum DWI gradient std dev = 0.003108749 at pt 71 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 = 0.27894 NET REACTION COORDINATE UP TO THIS POINT = 6.41535 # 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 2.406569 0.730710 -0.670236 2 6 0 1.819060 1.427484 0.317889 3 6 0 1.231759 0.779977 1.549727 4 6 0 1.231715 -0.779935 1.549757 5 6 0 1.818992 -1.427523 0.317950 6 6 0 2.406535 -0.730819 -0.670204 7 1 0 2.858025 1.248985 -1.513389 8 1 0 1.793066 2.514996 0.282201 9 1 0 1.804000 1.145295 2.414252 10 1 0 1.803928 -1.145251 2.414302 11 1 0 1.792947 -2.515035 0.282309 12 1 0 2.857970 -1.249151 -1.513333 13 1 0 0.219449 -1.167734 1.715761 14 1 0 0.219516 1.167839 1.715725 15 6 0 -1.538850 -1.132749 -0.263067 16 6 0 -0.730091 -0.669688 -1.418400 17 6 0 -0.730072 0.669682 -1.418408 18 6 0 -1.538816 1.132778 -0.263079 19 1 0 -0.262093 -1.360981 -2.103856 20 1 0 -0.262054 1.360953 -2.103872 21 8 0 -1.794915 -2.244663 0.108108 22 8 0 -1.794847 2.244705 0.108085 23 8 0 -2.002435 0.000026 0.409899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344267 0.000000 3 C 2.512139 1.510501 0.000000 4 C 2.930990 2.595221 1.559911 0.000000 5 C 2.445348 2.855007 2.595221 1.510501 0.000000 6 C 1.461529 2.445348 2.930989 2.512140 1.344267 7 H 1.087809 2.113029 3.499628 4.017993 3.405449 8 H 2.113575 1.088407 2.220806 3.574686 3.942766 9 H 3.170021 2.115323 1.099236 2.186634 3.318749 10 H 3.660161 3.318756 2.186634 1.099236 2.115323 11 H 3.437838 3.942766 3.574686 2.220806 1.088407 12 H 2.198733 3.405450 4.017993 3.499628 2.113029 13 H 3.752408 3.353798 2.201344 1.096644 2.140071 14 H 3.266052 2.140071 1.096644 2.201344 3.353805 15 C 4.382304 4.262378 3.823743 3.329690 3.420464 16 C 3.515608 3.729746 3.841896 3.559606 3.176012 17 C 3.225213 3.176015 3.559603 3.841875 3.729737 18 C 3.986665 3.420484 3.329687 3.823701 4.262348 19 H 3.681329 4.239290 4.490430 3.989732 3.193820 20 H 3.094198 3.193805 3.989711 4.490406 4.239289 21 O 5.206835 5.156500 4.515248 3.658452 3.711075 22 O 4.533195 3.711091 3.658429 4.515190 5.156465 23 O 4.597816 4.080433 3.516752 3.516723 4.080399 6 7 8 9 10 6 C 0.000000 7 H 2.198733 0.000000 8 H 3.437838 2.441529 0.000000 9 H 3.660153 4.067933 2.534135 0.000000 10 H 3.170026 4.719136 4.235962 2.290546 0.000000 11 H 2.113575 4.304273 5.030030 4.235955 2.534131 12 H 1.087809 2.498136 4.304273 4.719126 4.067938 13 H 3.266048 4.819754 4.253688 2.889428 1.731773 14 H 3.752415 4.170791 2.519103 1.731773 2.889422 15 C 3.986649 5.154461 4.970414 4.850996 4.282828 16 C 3.225207 4.070001 4.404609 4.940142 4.619201 17 C 3.515611 3.635802 3.558579 4.619200 4.940122 18 C 4.382299 4.572635 3.648190 4.282835 4.850950 19 H 3.094194 4.110438 4.994010 5.564481 4.972798 20 H 3.681342 3.177436 3.353905 4.972778 5.564461 21 O 4.533176 6.040255 5.963075 5.455484 4.413491 22 O 5.206831 5.026913 3.602290 4.413480 5.455421 23 O 4.597802 5.374292 4.554911 4.451744 4.451706 11 12 13 14 15 11 H 0.000000 12 H 2.441530 0.000000 13 H 2.519107 4.170788 0.000000 14 H 4.253696 4.819762 2.335573 0.000000 15 C 3.648153 4.572608 2.647376 3.507160 0.000000 16 C 3.558572 3.635791 3.312498 3.755130 1.484355 17 C 4.404598 4.070010 3.755091 3.312502 2.288600 18 C 4.970375 5.154460 3.507087 2.647381 2.265527 19 H 3.353924 3.177423 3.854698 4.606091 2.251822 20 H 4.994013 4.110466 4.606050 3.854676 3.352211 21 O 3.602249 5.026874 2.793204 4.276393 1.199873 22 O 5.963031 6.040259 4.276301 2.793171 3.407415 23 O 4.554858 5.374273 2.829436 2.829494 1.396772 16 17 18 19 20 16 C 0.000000 17 C 1.339370 0.000000 18 C 2.288600 1.484355 0.000000 19 H 1.080165 2.193726 3.352210 0.000000 20 H 2.193726 1.080165 2.251822 2.721933 0.000000 21 O 2.438160 3.457969 3.407415 2.832529 4.499220 22 O 3.457968 2.438160 1.199873 4.499220 2.832529 23 O 2.325953 2.325953 1.396772 3.346654 3.346654 21 22 23 21 O 0.000000 22 O 4.489367 0.000000 23 O 2.274372 2.274372 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1102867 0.7469239 0.6091783 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 785.6203454126 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= 9.48D-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= 0.000248 0.000000 0.000218 Rot= 1.000000 0.000000 -0.000087 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) = -612.705668037 A.U. after 11 cycles NFock= 11 Conv=0.38D-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= 2.45D-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= 4.25D-02 5.31D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.37D-04 3.35D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.04D-07 9.72D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.62D-10 5.10D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.25D-13 1.18D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D-15 4.91D-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 0.000150329 0.000039146 0.000332021 2 6 0.001408364 0.000037996 0.000971146 3 6 0.001495311 0.000003193 0.001019420 4 6 0.001495270 -0.000003219 0.001019404 5 6 0.001408406 -0.000038023 0.000971173 6 6 0.000150354 -0.000039138 0.000332038 7 1 -0.000022236 0.000001015 0.000010489 8 1 0.000161945 -0.000000979 0.000108187 9 1 0.000106436 0.000006826 0.000092712 10 1 0.000106423 -0.000006830 0.000092714 11 1 0.000161952 0.000000977 0.000108190 12 1 -0.000022231 -0.000001014 0.000010491 13 1 0.000118219 0.000011333 0.000061340 14 1 0.000118223 -0.000011332 0.000061353 15 6 -0.000797323 -0.000023267 -0.000584239 16 6 -0.002226525 -0.000000592 -0.001606308 17 6 -0.002226518 0.000000642 -0.001606294 18 6 -0.000797328 0.000023277 -0.000584232 19 1 -0.000229214 0.000003604 -0.000160321 20 1 -0.000229214 -0.000003598 -0.000160319 21 8 -0.000022548 0.000038863 -0.000094729 22 8 -0.000022580 -0.000038875 -0.000094728 23 8 -0.000285513 -0.000000005 -0.000299508 ------------------------------------------------------------------- Cartesian Forces: Max 0.002226525 RMS 0.000661664 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 = 0.000000102 at pt 45 Maximum DWI gradient std dev = 0.003195263 at pt 71 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 = 0.27894 NET REACTION COORDINATE UP TO THIS POINT = 6.69429 # 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 2.407729 0.730925 -0.667883 2 6 0 1.829212 1.427806 0.325144 3 6 0 1.242901 0.779983 1.557297 4 6 0 1.242857 -0.779941 1.557327 5 6 0 1.829144 -1.427845 0.325205 6 6 0 2.407696 -0.731034 -0.667850 7 1 0 2.856116 1.249126 -1.512718 8 1 0 1.806885 2.515473 0.291627 9 1 0 1.813734 1.145987 2.422444 10 1 0 1.813660 -1.145943 2.422494 11 1 0 1.806766 -2.515512 0.291735 12 1 0 2.856061 -1.249293 -1.512662 13 1 0 0.229771 -1.166825 1.721619 14 1 0 0.229839 1.166930 1.721584 15 6 0 -1.544668 -1.132736 -0.267347 16 6 0 -0.746428 -0.669565 -1.430307 17 6 0 -0.746409 0.669559 -1.430315 18 6 0 -1.544634 1.132766 -0.267359 19 1 0 -0.281801 -1.360913 -2.118193 20 1 0 -0.281762 1.360886 -2.118209 21 8 0 -1.795171 -2.244613 0.107500 22 8 0 -1.795103 2.244655 0.107476 23 8 0 -2.003918 0.000025 0.408394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344034 0.000000 3 C 2.512101 1.510508 0.000000 4 C 2.931074 2.595425 1.559924 0.000000 5 C 2.445664 2.855652 2.595426 1.510508 0.000000 6 C 1.461959 2.445664 2.931074 2.512101 1.344034 7 H 1.087810 2.112864 3.499650 4.018071 3.405702 8 H 2.113358 1.088412 2.220793 3.574895 3.943524 9 H 3.174149 2.116206 1.099221 2.187127 3.320129 10 H 3.664148 3.320136 2.187126 1.099221 2.116206 11 H 3.438223 3.943524 3.574895 2.220793 1.088412 12 H 2.199072 3.405703 4.018070 3.499650 2.112864 13 H 3.748956 3.352680 2.200794 1.096820 2.139181 14 H 3.262339 2.139181 1.096820 2.200794 3.352687 15 C 4.388064 4.276738 3.841661 3.350253 3.438142 16 C 3.534313 3.756927 3.870969 3.591016 3.207863 17 C 3.245560 3.207865 3.591013 3.870948 3.756918 18 C 3.992878 3.438161 3.350251 3.841619 4.276710 19 H 3.703074 4.266524 4.518559 4.021387 3.229670 20 H 3.119881 3.229654 4.021366 4.518536 4.266523 21 O 5.207630 5.164319 4.525481 3.671087 3.721581 22 O 4.533912 3.721596 3.671064 4.525422 5.164284 23 O 4.599479 4.091256 3.531309 3.531280 4.091222 6 7 8 9 10 6 C 0.000000 7 H 2.199072 0.000000 8 H 3.438223 2.441348 0.000000 9 H 3.664139 4.072186 2.532966 0.000000 10 H 3.174155 4.723237 4.236344 2.291930 0.000000 11 H 2.113359 4.304613 5.030985 4.236336 2.532963 12 H 1.087810 2.498419 4.304613 4.723226 4.072191 13 H 3.262335 4.816164 4.253408 2.889496 1.732156 14 H 3.748963 4.167109 2.520004 1.732157 2.889489 15 C 3.992862 5.156657 4.985458 4.868923 4.302765 16 C 3.245554 4.082461 4.430455 4.969341 4.650275 17 C 3.534316 3.649777 3.590514 4.650276 4.969320 18 C 4.388059 4.575048 3.668382 4.302773 4.868877 19 H 3.119878 4.126188 5.019583 5.594032 5.005498 20 H 3.703087 3.197716 3.391582 5.005478 5.594012 21 O 4.533893 6.038691 5.972196 5.466198 4.426052 22 O 5.207626 5.024932 3.616845 4.426042 5.466135 23 O 4.599466 5.373160 4.567639 4.465880 4.465841 11 12 13 14 15 11 H 0.000000 12 H 2.441349 0.000000 13 H 2.520007 4.167106 0.000000 14 H 4.253416 4.816173 2.333755 0.000000 15 C 3.668345 4.575021 2.665667 3.520396 0.000000 16 C 3.590508 3.649767 3.336895 3.776272 1.484652 17 C 4.430445 4.082471 3.776231 3.336900 2.288664 18 C 4.985419 5.156657 3.520322 2.665674 2.265502 19 H 3.391602 3.197704 3.878599 4.625544 2.252227 20 H 5.019586 4.126215 4.625501 3.878577 3.352427 21 O 3.616805 5.024893 2.804888 4.283055 1.199805 22 O 5.972152 6.038696 4.282962 2.804857 3.407342 23 O 4.567587 5.373141 2.841736 2.841796 1.396669 16 17 18 19 20 16 C 0.000000 17 C 1.339125 0.000000 18 C 2.288663 1.484652 0.000000 19 H 1.080290 2.193594 3.352427 0.000000 20 H 2.193594 1.080290 2.252227 2.721799 0.000000 21 O 2.438337 3.457915 3.407342 2.832829 4.499312 22 O 3.457915 2.438337 1.199805 4.499312 2.832829 23 O 2.326038 2.326038 1.396669 3.346861 3.346861 21 22 23 21 O 0.000000 22 O 4.489268 0.000000 23 O 2.274316 2.274316 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1073546 0.7417783 0.6065952 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 784.3871391321 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= 0.000241 0.000000 0.000219 Rot= 1.000000 0.000000 -0.000090 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) = -612.706110800 A.U. after 11 cycles NFock= 11 Conv=0.36D-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= 2.45D-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= 4.34D-02 5.29D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.40D-04 3.36D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.10D-07 9.75D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.67D-10 5.00D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.37D-13 1.17D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.11D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 0.000132079 0.000034003 0.000313639 2 6 0.001237492 0.000026153 0.000864382 3 6 0.001375975 0.000002481 0.000938564 4 6 0.001375924 -0.000002505 0.000938541 5 6 0.001237540 -0.000026175 0.000864408 6 6 0.000132108 -0.000033993 0.000313656 7 1 -0.000022944 0.000000539 0.000010424 8 1 0.000139047 -0.000001215 0.000093862 9 1 0.000103144 0.000006144 0.000082727 10 1 0.000103128 -0.000006150 0.000082730 11 1 0.000139055 0.000001213 0.000093865 12 1 -0.000022937 -0.000000538 0.000010427 13 1 0.000109788 0.000009070 0.000063169 14 1 0.000109794 -0.000009067 0.000063184 15 6 -0.000705523 -0.000020951 -0.000527951 16 6 -0.002006014 -0.000002021 -0.001433011 17 6 -0.002006004 0.000002066 -0.001432997 18 6 -0.000705526 0.000020958 -0.000527943 19 1 -0.000212614 0.000004250 -0.000144741 20 1 -0.000212613 -0.000004244 -0.000144739 21 8 -0.000047697 0.000035034 -0.000134767 22 8 -0.000047722 -0.000035046 -0.000134761 23 8 -0.000205479 -0.000000007 -0.000252666 ------------------------------------------------------------------- Cartesian Forces: Max 0.002006014 RMS 0.000595350 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 = 0.000000101 at pt 68 Maximum DWI gradient std dev = 0.003357284 at pt 71 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 = 0.27894 NET REACTION COORDINATE UP TO THIS POINT = 6.97323 # 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 2.408862 0.731123 -0.665415 2 6 0 1.839104 1.428080 0.332329 3 6 0 1.254243 0.779990 1.565031 4 6 0 1.254199 -0.779949 1.565061 5 6 0 1.839037 -1.428119 0.332390 6 6 0 2.408829 -0.731231 -0.665382 7 1 0 2.853993 1.249255 -1.512013 8 1 0 1.820081 2.515871 0.300747 9 1 0 1.824108 1.146644 2.430522 10 1 0 1.824032 -1.146601 2.430573 11 1 0 1.819963 -2.515911 0.300856 12 1 0 2.853939 -1.249421 -1.511956 13 1 0 0.240390 -1.165962 1.728110 14 1 0 0.240458 1.166068 1.728077 15 6 0 -1.550381 -1.132725 -0.271630 16 6 0 -0.762765 -0.669450 -1.442120 17 6 0 -0.762746 0.669445 -1.442128 18 6 0 -1.550347 1.132755 -0.271642 19 1 0 -0.301986 -1.360849 -2.132724 20 1 0 -0.301947 1.360822 -2.132740 21 8 0 -1.795591 -2.244567 0.106593 22 8 0 -1.795523 2.244609 0.106569 23 8 0 -2.005051 0.000025 0.407028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343825 0.000000 3 C 2.512055 1.510509 0.000000 4 C 2.931144 2.595599 1.559939 0.000000 5 C 2.445943 2.856199 2.595599 1.510509 0.000000 6 C 1.462354 2.445943 2.931144 2.512055 1.343825 7 H 1.087810 2.112717 3.499658 4.018133 3.405919 8 H 2.113163 1.088416 2.220781 3.575072 3.944162 9 H 3.177959 2.117038 1.099207 2.187596 3.321413 10 H 3.667835 3.321421 2.187596 1.099207 2.117038 11 H 3.438561 3.944162 3.575072 2.220781 1.088416 12 H 2.199382 3.405919 4.018132 3.499658 2.112717 13 H 3.745685 3.351589 2.200278 1.096996 2.138325 14 H 3.258827 2.138325 1.096996 2.200278 3.351597 15 C 4.393699 4.290816 3.859756 3.370987 3.455467 16 C 3.553040 3.783917 3.900277 3.622636 3.239419 17 C 3.265912 3.239421 3.622633 3.900255 3.783908 18 C 3.998962 3.455485 3.370985 3.859714 4.290787 19 H 3.725323 4.294051 4.547355 4.053735 3.265776 20 H 3.146116 3.265760 4.053715 4.547331 4.294050 21 O 5.208469 5.172070 4.536131 3.684217 3.732036 22 O 4.534694 3.732051 3.684195 4.536072 5.172035 23 O 4.600789 4.101518 3.545746 3.545717 4.101485 6 7 8 9 10 6 C 0.000000 7 H 2.199382 0.000000 8 H 3.438561 2.441186 0.000000 9 H 3.667825 4.076123 2.531944 0.000000 10 H 3.177965 4.727042 4.236729 2.293244 0.000000 11 H 2.113163 4.304902 5.031782 4.236720 2.531940 12 H 1.087810 2.498676 4.304902 4.727030 4.076128 13 H 3.258822 4.812753 4.253079 2.889583 1.732556 14 H 3.745694 4.163612 2.520802 1.732557 2.889575 15 C 3.998947 5.158574 4.999988 4.887159 4.323049 16 C 3.265907 4.094783 4.455890 4.998747 4.681553 17 C 3.553043 3.663586 3.621864 4.681554 4.998725 18 C 4.393695 4.577150 3.687875 4.323058 4.887112 19 H 3.146113 4.142236 5.045187 5.624145 5.038803 20 H 3.725336 3.218338 3.429140 5.038784 5.624125 21 O 4.534675 6.036995 5.981016 5.477516 4.439379 22 O 5.208465 5.022802 3.630962 4.439371 5.477451 23 O 4.600776 5.371555 4.579565 4.480148 4.480108 11 12 13 14 15 11 H 0.000000 12 H 2.441186 0.000000 13 H 2.520806 4.163608 0.000000 14 H 4.253089 4.812763 2.332031 0.000000 15 C 3.687839 4.577124 2.684571 3.534174 0.000000 16 C 3.621859 3.663576 3.362023 3.798122 1.484928 17 C 4.455880 4.094793 3.798079 3.362031 2.288722 18 C 4.999951 5.158573 3.534098 2.684580 2.265480 19 H 3.429161 3.218327 3.903613 4.646003 2.252599 20 H 5.045190 4.142264 4.645958 3.903593 3.352625 21 O 3.630923 5.022763 2.817432 4.290354 1.199739 22 O 5.980972 6.037000 4.290260 2.817402 3.407274 23 O 4.579513 5.371536 2.854259 2.854319 1.396576 16 17 18 19 20 16 C 0.000000 17 C 1.338895 0.000000 18 C 2.288722 1.484928 0.000000 19 H 1.080409 2.193471 3.352625 0.000000 20 H 2.193471 1.080409 2.252599 2.721671 0.000000 21 O 2.438490 3.457856 3.407273 2.833083 4.499379 22 O 3.457856 2.438490 1.199739 4.499379 2.833083 23 O 2.326117 2.326117 1.396576 3.347051 3.347051 21 22 23 21 O 0.000000 22 O 4.489176 0.000000 23 O 2.274276 2.274276 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1044931 0.7366796 0.6040071 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 783.1680718929 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= 9.64D-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= 0.000234 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000091 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) = -612.706509705 A.U. after 11 cycles NFock= 11 Conv=0.36D-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= 2.46D-01 1.38D-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= 4.43D-02 5.28D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.42D-04 3.36D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.16D-07 9.77D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.73D-10 4.88D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.49D-13 1.17D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.12D-15 4.73D-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 0.000116056 0.000029911 0.000296437 2 6 0.001086288 0.000017276 0.000769721 3 6 0.001257620 0.000001841 0.000860188 4 6 0.001257559 -0.000001863 0.000860160 5 6 0.001086342 -0.000017293 0.000769748 6 6 0.000116091 -0.000029898 0.000296456 7 1 -0.000022982 0.000000183 0.000010566 8 1 0.000119705 -0.000001320 0.000081784 9 1 0.000098379 0.000005385 0.000073820 10 1 0.000098360 -0.000005392 0.000073823 11 1 0.000119714 0.000001319 0.000081787 12 1 -0.000022975 -0.000000181 0.000010569 13 1 0.000101714 0.000007022 0.000064187 14 1 0.000101722 -0.000007017 0.000064204 15 6 -0.000621195 -0.000018318 -0.000476936 16 6 -0.001808601 -0.000003467 -0.001280371 17 6 -0.001808588 0.000003506 -0.001280355 18 6 -0.000621193 0.000018323 -0.000476925 19 1 -0.000197251 0.000005021 -0.000130124 20 1 -0.000197250 -0.000005016 -0.000130122 21 8 -0.000066448 0.000031110 -0.000165234 22 8 -0.000066466 -0.000031122 -0.000165223 23 8 -0.000126599 -0.000000008 -0.000208162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001808601 RMS 0.000535417 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 = 0.000000086 at pt 68 Maximum DWI gradient std dev = 0.003642111 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27894 NET REACTION COORDINATE UP TO THIS POINT = 7.25217 # 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 2.409969 0.731305 -0.662822 2 6 0 1.848722 1.428312 0.339447 3 6 0 1.265727 0.779999 1.572910 4 6 0 1.265682 -0.779958 1.572939 5 6 0 1.848655 -1.428351 0.339508 6 6 0 2.409937 -0.731414 -0.662789 7 1 0 2.851694 1.249374 -1.511240 8 1 0 1.832675 2.516203 0.309589 9 1 0 1.835062 1.147251 2.438479 10 1 0 1.834984 -1.147209 2.438531 11 1 0 1.832558 -2.516243 0.309698 12 1 0 2.851642 -1.249540 -1.511183 13 1 0 0.251259 -1.165167 1.735240 14 1 0 0.251329 1.165273 1.735209 15 6 0 -1.555963 -1.132715 -0.275914 16 6 0 -0.779120 -0.669342 -1.453865 17 6 0 -0.779101 0.669336 -1.453873 18 6 0 -1.555929 1.132745 -0.275926 19 1 0 -0.322653 -1.360790 -2.147452 20 1 0 -0.322614 1.360763 -2.147468 21 8 0 -1.796161 -2.244526 0.105394 22 8 0 -1.796093 2.244568 0.105371 23 8 0 -2.005761 0.000025 0.405827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343636 0.000000 3 C 2.512003 1.510505 0.000000 4 C 2.931200 2.595746 1.559957 0.000000 5 C 2.446192 2.856663 2.595746 1.510505 0.000000 6 C 1.462719 2.446192 2.931200 2.512003 1.343636 7 H 1.087810 2.112584 3.499655 4.018182 3.406107 8 H 2.112986 1.088419 2.220769 3.575222 3.944700 9 H 3.181446 2.117810 1.099194 2.188032 3.322588 10 H 3.671214 3.322597 2.188032 1.099194 2.117811 11 H 3.438861 3.944700 3.575222 2.220769 1.088419 12 H 2.199668 3.406107 4.018181 3.499655 2.112584 13 H 3.742637 3.350561 2.199811 1.097169 2.137523 14 H 3.255550 2.137523 1.097169 2.199811 3.350570 15 C 4.399191 4.304580 3.877958 3.391810 3.472401 16 C 3.571813 3.810731 3.929803 3.654449 3.270701 17 C 3.286300 3.270702 3.654447 3.929781 3.810723 18 C 4.004896 3.472419 3.391809 3.877915 4.304552 19 H 3.748094 4.321877 4.576791 4.086745 3.302138 20 H 3.172916 3.302121 4.086725 4.576767 4.321876 21 O 5.209344 5.179739 4.547144 3.697774 3.742411 22 O 4.535531 3.742425 3.697753 4.547085 5.179705 23 O 4.601679 4.111137 3.559926 3.559896 4.111104 6 7 8 9 10 6 C 0.000000 7 H 2.199668 0.000000 8 H 3.438861 2.441039 0.000000 9 H 3.671203 4.079737 2.531050 0.000000 10 H 3.181453 4.730539 4.237097 2.294459 0.000000 11 H 2.112986 4.305151 5.032446 4.237087 2.531045 12 H 1.087810 2.498914 4.305151 4.730525 4.079743 13 H 3.255545 4.809563 4.252746 2.889680 1.732952 14 H 3.742647 4.160337 2.521519 1.732953 2.889671 15 C 4.004882 5.160215 5.014009 4.905632 4.343609 16 C 3.286295 4.107015 4.480953 5.028350 4.713029 17 C 3.571817 3.677283 3.652682 4.713030 5.028328 18 C 4.399187 4.578946 3.706673 4.343619 4.905584 19 H 3.172914 4.158630 5.070854 5.654800 5.072697 20 H 3.748107 3.239356 3.466618 5.072678 5.654779 21 O 4.535513 6.035181 5.989549 5.489374 4.453408 22 O 5.209340 5.020535 3.644647 4.453402 5.489308 23 O 4.601666 5.369440 4.590643 4.494410 4.494368 11 12 13 14 15 11 H 0.000000 12 H 2.441039 0.000000 13 H 2.521524 4.160332 0.000000 14 H 4.252756 4.809575 2.330441 0.000000 15 C 3.706639 4.578921 2.704042 3.548474 0.000000 16 C 3.652679 3.677274 3.387907 3.820711 1.485183 17 C 4.480944 4.107026 3.820665 3.387917 2.288775 18 C 5.013972 5.160215 3.548396 2.704053 2.265459 19 H 3.466640 3.239346 3.929751 4.667495 2.252937 20 H 5.070858 4.158658 4.667448 3.929733 3.352804 21 O 3.644609 5.020497 2.830785 4.298284 1.199674 22 O 5.989506 6.035186 4.298188 2.830757 3.407210 23 O 4.590593 5.369423 2.866906 2.866969 1.396492 16 17 18 19 20 16 C 0.000000 17 C 1.338678 0.000000 18 C 2.288775 1.485183 0.000000 19 H 1.080521 2.193355 3.352804 0.000000 20 H 2.193355 1.080521 2.252938 2.721553 0.000000 21 O 2.438620 3.457792 3.407209 2.833290 4.499427 22 O 3.457791 2.438620 1.199674 4.499427 2.833290 23 O 2.326189 2.326189 1.396492 3.347224 3.347224 21 22 23 21 O 0.000000 22 O 4.489094 0.000000 23 O 2.274248 2.274248 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1017010 0.7316398 0.6014217 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 781.9650953203 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= 9.71D-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 0.000222 Rot= 1.000000 0.000000 -0.000090 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) = -612.706868702 A.U. after 11 cycles NFock= 11 Conv=0.39D-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= 2.46D-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= 4.52D-02 5.27D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.45D-04 3.36D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.23D-07 9.78D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.78D-10 4.73D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.60D-13 1.18D-07. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.12D-15 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 0.000102195 0.000026445 0.000280459 2 6 0.000947382 0.000010754 0.000682863 3 6 0.001142028 0.000001408 0.000785325 4 6 0.001141956 -0.000001427 0.000785293 5 6 0.000947445 -0.000010765 0.000682891 6 6 0.000102237 -0.000026431 0.000280481 7 1 -0.000022456 -0.000000087 0.000010837 8 1 0.000102664 -0.000001266 0.000071271 9 1 0.000093028 0.000004567 0.000065589 10 1 0.000093005 -0.000004575 0.000065593 11 1 0.000102674 0.000001266 0.000071275 12 1 -0.000022447 0.000000089 0.000010839 13 1 0.000094087 0.000005477 0.000064517 14 1 0.000094097 -0.000005471 0.000064537 15 6 -0.000543403 -0.000015748 -0.000430300 16 6 -0.001629297 -0.000005100 -0.001143901 17 6 -0.001629280 0.000005135 -0.001143883 18 6 -0.000543397 0.000015750 -0.000430287 19 1 -0.000182748 0.000005856 -0.000116294 20 1 -0.000182746 -0.000005851 -0.000116292 21 8 -0.000078074 0.000027284 -0.000186682 22 8 -0.000078084 -0.000027297 -0.000186665 23 8 -0.000050865 -0.000000010 -0.000167465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629297 RMS 0.000480480 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 = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.004083584 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27894 NET REACTION COORDINATE UP TO THIS POINT = 7.53111 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.411052 0.731475 -0.660091 2 6 0 1.858017 1.428510 0.346488 3 6 0 1.277317 0.780009 1.580925 4 6 0 1.277271 -0.779968 1.580954 5 6 0 1.857951 -1.428549 0.346550 6 6 0 2.411020 -0.731583 -0.660058 7 1 0 2.849248 1.249484 -1.510372 8 1 0 1.844627 2.516481 0.318151 9 1 0 1.846595 1.147797 2.446292 10 1 0 1.846513 -1.147756 2.446344 11 1 0 1.844512 -2.516520 0.318261 12 1 0 2.849196 -1.249650 -1.510314 13 1 0 0.262358 -1.164446 1.743060 14 1 0 0.262429 1.164553 1.743032 15 6 0 -1.561392 -1.132704 -0.280202 16 6 0 -0.795512 -0.669239 -1.465568 17 6 0 -0.795492 0.669234 -1.465576 18 6 0 -1.561359 1.132734 -0.280214 19 1 0 -0.343808 -1.360737 -2.162379 20 1 0 -0.343769 1.360711 -2.162394 21 8 0 -1.796856 -2.244493 0.103915 22 8 0 -1.796788 2.244534 0.103891 23 8 0 -2.005975 0.000025 0.404811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343468 0.000000 3 C 2.511944 1.510497 0.000000 4 C 2.931245 2.595871 1.559977 0.000000 5 C 2.446415 2.857059 2.595872 1.510497 0.000000 6 C 1.463058 2.446415 2.931245 2.511944 1.343468 7 H 1.087808 2.112467 3.499641 4.018219 3.406272 8 H 2.112827 1.088422 2.220759 3.575352 3.945155 9 H 3.184580 2.118516 1.099184 2.188428 3.323643 10 H 3.674254 3.323654 2.188427 1.099184 2.118516 11 H 3.439129 3.945155 3.575352 2.220759 1.088422 12 H 2.199933 3.406272 4.018219 3.499641 2.112467 13 H 3.739858 3.349622 2.199395 1.097338 2.136799 14 H 3.252558 2.136799 1.097338 2.199395 3.349632 15 C 4.404519 4.317976 3.896221 3.412672 3.488875 16 C 3.590660 3.837357 3.959553 3.686460 3.301695 17 C 3.306751 3.301694 3.686458 3.959530 3.837350 18 C 4.010656 3.488892 3.412672 3.896176 4.317949 19 H 3.771402 4.349982 4.606861 4.120404 3.338722 20 H 3.200295 3.338704 4.120384 4.606835 4.349982 21 O 5.210237 5.187282 4.558477 3.711702 3.752632 22 O 4.536401 3.752646 3.711682 4.558417 5.187248 23 O 4.602082 4.120001 3.573741 3.573711 4.119969 6 7 8 9 10 6 C 0.000000 7 H 2.199933 0.000000 8 H 3.439129 2.440909 0.000000 9 H 3.674242 4.082994 2.530274 0.000000 10 H 3.184588 4.733691 4.237433 2.295552 0.000000 11 H 2.112827 4.305366 5.033001 4.237422 2.530269 12 H 1.087808 2.499134 4.305367 4.733676 4.083001 13 H 3.252552 4.806649 4.252431 2.889777 1.733331 14 H 3.739869 4.157340 2.522171 1.733332 2.889766 15 C 4.010642 5.161578 5.027479 4.924310 4.364413 16 C 3.306747 4.119196 4.505640 5.058161 4.744716 17 C 3.590664 3.690911 3.682965 4.744719 5.058138 18 C 4.404515 4.580433 3.724719 4.364425 4.924261 19 H 3.200294 4.175401 5.096577 5.685987 5.107171 20 H 3.771415 3.260806 3.503995 5.107153 5.685966 21 O 4.536383 6.033248 5.997764 5.501736 4.468103 22 O 5.210234 5.018129 3.657836 4.468099 5.501669 23 O 4.602069 5.366774 4.600782 4.508583 4.508540 11 12 13 14 15 11 H 0.000000 12 H 2.440909 0.000000 13 H 2.522176 4.157335 0.000000 14 H 4.252442 4.806662 2.329000 0.000000 15 C 3.724686 4.580409 2.724089 3.563312 0.000000 16 C 3.682963 3.690904 3.414618 3.844105 1.485418 17 C 4.505632 4.119207 3.844057 3.414630 2.288820 18 C 5.027443 5.161579 3.563231 2.724102 2.265438 19 H 3.504019 3.260798 3.957072 4.690079 2.253242 20 H 5.096581 4.175430 4.690030 3.957057 3.352965 21 O 3.657800 5.018092 2.844936 4.306850 1.199610 22 O 5.997721 6.033254 4.306751 2.844910 3.407151 23 O 4.600733 5.366757 2.879625 2.879691 1.396414 16 17 18 19 20 16 C 0.000000 17 C 1.338473 0.000000 18 C 2.288819 1.485418 0.000000 19 H 1.080625 2.193248 3.352965 0.000000 20 H 2.193247 1.080625 2.253242 2.721448 0.000000 21 O 2.438728 3.457721 3.407151 2.833453 4.499457 22 O 3.457721 2.438728 1.199610 4.499457 2.833453 23 O 2.326254 2.326254 1.396414 3.347377 3.347377 21 22 23 21 O 0.000000 22 O 4.489027 0.000000 23 O 2.274232 2.274232 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0989756 0.7266725 0.5988483 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 780.7802614562 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= 9.78D-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= 0.000216 0.000000 0.000225 Rot= 1.000000 0.000000 -0.000089 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) = -612.707190733 A.U. after 11 cycles NFock= 11 Conv=0.44D-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= 2.46D-01 1.34D-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 5.26D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.47D-04 3.36D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.30D-07 9.78D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.84D-10 4.55D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.72D-13 1.19D-07. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 0.000089039 0.000023268 0.000264594 2 6 0.000816406 0.000006004 0.000601120 3 6 0.001029841 0.000001332 0.000714134 4 6 0.001029758 -0.000001348 0.000714099 5 6 0.000816478 -0.000006011 0.000601151 6 6 0.000089090 -0.000023253 0.000264620 7 1 -0.000021598 -0.000000310 0.000011115 8 1 0.000087057 -0.000001057 0.000061812 9 1 0.000087453 0.000003733 0.000057711 10 1 0.000087427 -0.000003743 0.000057716 11 1 0.000087069 0.000001057 0.000061817 12 1 -0.000021587 0.000000312 0.000011118 13 1 0.000086780 0.000004597 0.000063854 14 1 0.000086793 -0.000004590 0.000063876 15 6 -0.000471009 -0.000013531 -0.000386802 16 6 -0.001462551 -0.000007004 -0.001019071 17 6 -0.001462530 0.000007034 -0.001019052 18 6 -0.000470997 0.000013530 -0.000386786 19 1 -0.000168568 0.000006674 -0.000102991 20 1 -0.000168564 -0.000006669 -0.000102988 21 8 -0.000082577 0.000023647 -0.000199725 22 8 -0.000082577 -0.000023662 -0.000199703 23 8 0.000019365 -0.000000011 -0.000131622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462551 RMS 0.000429219 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 = 0.000000043 at pt 69 Maximum DWI gradient std dev = 0.004675536 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27894 NET REACTION COORDINATE UP TO THIS POINT = 7.81006 # 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 2.412093 0.731632 -0.657215 2 6 0 1.866928 1.428680 0.353437 3 6 0 1.288995 0.780021 1.589081 4 6 0 1.288948 -0.779980 1.589109 5 6 0 1.866863 -1.428720 0.353500 6 6 0 2.412062 -0.731740 -0.657182 7 1 0 2.846645 1.249585 -1.509397 8 1 0 1.855864 2.516713 0.326421 9 1 0 1.858731 1.148280 2.453937 10 1 0 1.858646 -1.148240 2.453990 11 1 0 1.855751 -2.516753 0.326532 12 1 0 2.846595 -1.249750 -1.509339 13 1 0 0.273677 -1.163793 1.751630 14 1 0 0.273750 1.163901 1.751605 15 6 0 -1.566645 -1.132695 -0.284496 16 6 0 -0.811950 -0.669142 -1.477250 17 6 0 -0.811931 0.669137 -1.477257 18 6 0 -1.566611 1.132724 -0.284507 19 1 0 -0.365444 -1.360693 -2.177498 20 1 0 -0.365404 1.360668 -2.177513 21 8 0 -1.797641 -2.244469 0.102170 22 8 0 -1.797573 2.244510 0.102147 23 8 0 -2.005634 0.000025 0.403987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343317 0.000000 3 C 2.511879 1.510490 0.000000 4 C 2.931279 2.595982 1.560000 0.000000 5 C 2.446618 2.857400 2.595983 1.510490 0.000000 6 C 1.463373 2.446618 2.931279 2.511879 1.343317 7 H 1.087807 2.112362 3.499618 4.018245 3.406416 8 H 2.112687 1.088424 2.220754 3.575466 3.945541 9 H 3.187331 2.119149 1.099177 2.188781 3.324580 10 H 3.676931 3.324592 2.188781 1.099177 2.119150 11 H 3.439372 3.945541 3.575466 2.220754 1.088424 12 H 2.200178 3.406417 4.018245 3.499619 2.112362 13 H 3.737378 3.348777 2.199024 1.097498 2.136164 14 H 3.249890 2.136165 1.097498 2.199023 3.348789 15 C 4.409647 4.330938 3.914518 3.433543 3.504803 16 C 3.609582 3.863763 3.989540 3.718685 3.332363 17 C 3.327266 3.332361 3.718684 3.989515 3.863756 18 C 4.016201 3.504819 3.433543 3.914472 4.330911 19 H 3.795233 4.378324 4.637558 4.154705 3.375466 20 H 3.228232 3.375447 4.154686 4.637531 4.378324 21 O 5.211114 5.194635 4.570095 3.725957 3.762606 22 O 4.537259 3.762618 3.725937 4.570034 5.194602 23 O 4.601925 4.127996 3.587119 3.587087 4.127965 6 7 8 9 10 6 C 0.000000 7 H 2.200178 0.000000 8 H 3.439372 2.440797 0.000000 9 H 3.676917 4.085861 2.529614 0.000000 10 H 3.187340 4.736470 4.237740 2.296520 0.000000 11 H 2.112687 4.305556 5.033466 4.237727 2.529608 12 H 1.087807 2.499336 4.305556 4.736453 4.085869 13 H 3.249883 4.804046 4.252136 2.889863 1.733689 14 H 3.737391 4.154668 2.522764 1.733690 2.889851 15 C 4.016188 5.162632 5.040334 4.943183 4.385449 16 C 3.327264 4.131328 4.529915 5.088201 4.776638 17 C 3.609585 3.704474 3.712670 4.776641 5.088177 18 C 4.409643 4.581576 3.741924 4.385463 4.943132 19 H 3.228232 4.192544 5.122314 5.717700 5.142217 20 H 3.795246 3.282679 3.541209 5.142199 5.717677 21 O 4.537242 6.031166 6.005602 5.514582 4.483437 22 O 5.211111 5.015547 3.670422 4.483436 5.514514 23 O 4.601912 5.363492 4.609870 4.522621 4.522575 11 12 13 14 15 11 H 0.000000 12 H 2.440797 0.000000 13 H 2.522769 4.154662 0.000000 14 H 4.252150 4.804061 2.327694 0.000000 15 C 3.741893 4.581553 2.744733 3.578702 0.000000 16 C 3.712671 3.704469 3.442228 3.868371 1.485633 17 C 4.529909 4.131340 3.868318 3.442244 2.288858 18 C 5.040299 5.162633 3.578618 2.744750 2.265419 19 H 3.541235 3.282673 3.985636 4.713809 2.253514 20 H 5.122320 4.192574 4.713755 3.985624 3.353110 21 O 3.670388 5.015512 2.859885 4.316050 1.199547 22 O 6.005560 6.031173 4.315948 2.859862 3.407101 23 O 4.609823 5.363477 2.892382 2.892451 1.396343 16 17 18 19 20 16 C 0.000000 17 C 1.338279 0.000000 18 C 2.288857 1.485633 0.000000 19 H 1.080721 2.193148 3.353110 0.000000 20 H 2.193148 1.080721 2.253514 2.721361 0.000000 21 O 2.438813 3.457646 3.407100 2.833573 4.499474 22 O 3.457646 2.438813 1.199547 4.499474 2.833573 23 O 2.326310 2.326310 1.396343 3.347513 3.347513 21 22 23 21 O 0.000000 22 O 4.488980 0.000000 23 O 2.274227 2.274227 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0963133 0.7217931 0.5962979 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 779.6160006812 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= 9.84D-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= 0.000206 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000089 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) = -612.707477949 A.U. after 11 cycles NFock= 11 Conv=0.49D-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= 2.46D-01 1.34D-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= 4.73D-02 5.26D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.50D-04 3.35D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.38D-07 9.77D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.91D-10 4.35D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.82D-13 1.18D-07. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.14D-15 4.25D-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 0.000074234 0.000020215 0.000247320 2 6 0.000693129 0.000002512 0.000524144 3 6 0.000921239 0.000001623 0.000646224 4 6 0.000921144 -0.000001635 0.000646185 5 6 0.000693207 -0.000002515 0.000524176 6 6 0.000074295 -0.000020198 0.000247350 7 1 -0.000020739 -0.000000526 0.000011274 8 1 0.000072606 -0.000000752 0.000053176 9 1 0.000081585 0.000002940 0.000050061 10 1 0.000081556 -0.000002951 0.000050068 11 1 0.000072620 0.000000753 0.000053182 12 1 -0.000020727 0.000000527 0.000011278 13 1 0.000079542 0.000004335 0.000061786 14 1 0.000079559 -0.000004327 0.000061811 15 6 -0.000403255 -0.000011793 -0.000345496 16 6 -0.001304412 -0.000009112 -0.000902747 17 6 -0.001304389 0.000009138 -0.000902728 18 6 -0.000403239 0.000011790 -0.000345478 19 1 -0.000154290 0.000007384 -0.000090098 20 1 -0.000154286 -0.000007379 -0.000090095 21 8 -0.000080510 0.000020277 -0.000204972 22 8 -0.000080499 -0.000020294 -0.000204943 23 8 0.000081630 -0.000000013 -0.000101477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001304412 RMS 0.000380863 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 = 0.000000038 at pt 35 Maximum DWI gradient std dev = 0.005381966 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27894 NET REACTION COORDINATE UP TO THIS POINT = 8.08900 # 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 2.413042 0.731778 -0.654206 2 6 0 1.875406 1.428828 0.360288 3 6 0 1.300751 0.780033 1.597386 4 6 0 1.300703 -0.779992 1.597414 5 6 0 1.875342 -1.428868 0.360351 6 6 0 2.413012 -0.731886 -0.654173 7 1 0 2.843828 1.249676 -1.508331 8 1 0 1.866333 2.516910 0.334400 9 1 0 1.871474 1.148708 2.461410 10 1 0 1.871384 -1.148671 2.461463 11 1 0 1.866222 -2.516950 0.334511 12 1 0 2.843780 -1.249841 -1.508271 13 1 0 0.285205 -1.163187 1.760972 14 1 0 0.285280 1.163296 1.760951 15 6 0 -1.571693 -1.132687 -0.288799 16 6 0 -0.828434 -0.669051 -1.488924 17 6 0 -0.828414 0.669046 -1.488931 18 6 0 -1.571659 1.132717 -0.288810 19 1 0 -0.387533 -1.360659 -2.192796 20 1 0 -0.387492 1.360634 -2.192810 21 8 0 -1.798474 -2.244458 0.100178 22 8 0 -1.798406 2.244498 0.100155 23 8 0 -2.004684 0.000025 0.403355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343179 0.000000 3 C 2.511810 1.510488 0.000000 4 C 2.931304 2.596084 1.560025 0.000000 5 C 2.446802 2.857696 2.596084 1.510488 0.000000 6 C 1.463665 2.446802 2.931304 2.511810 1.343179 7 H 1.087806 2.112267 3.499590 4.018263 3.406542 8 H 2.112564 1.088427 2.220756 3.575571 3.945873 9 H 3.189700 2.119715 1.099174 2.189099 3.325411 10 H 3.679250 3.325426 2.189098 1.099173 2.119716 11 H 3.439594 3.945873 3.575571 2.220756 1.088427 12 H 2.200403 3.406542 4.018263 3.499590 2.112267 13 H 3.735193 3.348014 2.198681 1.097645 2.135618 14 H 3.247547 2.135618 1.097645 2.198681 3.348028 15 C 4.414506 4.343405 3.932827 3.454396 3.520110 16 C 3.628532 3.889915 4.019775 3.751136 3.362670 17 C 3.347796 3.362667 3.751136 4.019749 3.889909 18 C 4.021456 3.520123 3.454397 3.932780 4.343379 19 H 3.819525 4.406856 4.668870 4.189631 3.412304 20 H 3.256647 3.412283 4.189613 4.668842 4.406856 21 O 5.211904 5.201739 4.581962 3.740491 3.772242 22 O 4.538026 3.772252 3.740473 4.581900 5.201706 23 O 4.601109 4.135025 3.600004 3.599970 4.134996 6 7 8 9 10 6 C 0.000000 7 H 2.200403 0.000000 8 H 3.439594 2.440703 0.000000 9 H 3.679233 4.088337 2.529065 0.000000 10 H 3.189711 4.738879 4.238031 2.297380 0.000000 11 H 2.112564 4.305722 5.033859 4.238015 2.529059 12 H 1.087806 2.499516 4.305722 4.738859 4.088347 13 H 3.247539 4.801749 4.251845 2.889935 1.734032 14 H 3.735209 4.152328 2.523301 1.734032 2.889920 15 C 4.021444 5.163306 5.052520 4.962239 4.406697 16 C 3.347795 4.143356 4.553749 5.118486 4.808806 17 C 3.628536 3.717912 3.741764 4.808811 5.118459 18 C 4.414502 4.582296 3.758214 4.406714 4.962185 19 H 3.256649 4.209992 5.148026 5.749928 5.177816 20 H 3.819538 3.304883 3.578197 5.177799 5.749904 21 O 4.538010 6.028867 6.013010 5.527885 4.499364 22 O 5.211901 5.012708 3.682308 4.499367 5.527815 23 O 4.601097 5.359500 4.617817 4.536482 4.536432 11 12 13 14 15 11 H 0.000000 12 H 2.440703 0.000000 13 H 2.523307 4.152321 0.000000 14 H 4.251861 4.801767 2.326483 0.000000 15 C 3.758185 4.582275 2.765964 3.594630 0.000000 16 C 3.741767 3.717909 3.470762 3.893526 1.485831 17 C 4.553743 4.143370 3.893468 3.470783 2.288891 18 C 5.052486 5.163309 3.594540 2.765986 2.265403 19 H 3.578226 3.304881 4.015452 4.738686 2.253756 20 H 5.148032 4.210023 4.738627 4.015444 3.353244 21 O 3.682277 5.012674 2.875604 4.325851 1.199486 22 O 6.012970 6.028875 4.325744 2.875585 3.407061 23 O 4.617771 5.359485 2.905129 2.905203 1.396279 16 17 18 19 20 16 C 0.000000 17 C 1.338097 0.000000 18 C 2.288891 1.485831 0.000000 19 H 1.080811 2.193059 3.353244 0.000000 20 H 2.193059 1.080811 2.253756 2.721294 0.000000 21 O 2.438879 3.457570 3.407061 2.833652 4.499484 22 O 3.457570 2.438879 1.199486 4.499484 2.833652 23 O 2.326359 2.326359 1.396278 3.347632 3.347632 21 22 23 21 O 0.000000 22 O 4.488956 0.000000 23 O 2.274234 2.274234 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0937092 0.7170201 0.5937845 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 778.4754156222 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= 9.90D-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 0.000233 Rot= 1.000000 0.000000 -0.000089 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) = -612.707732175 A.U. after 11 cycles NFock= 11 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= 2.46D-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= 4.84D-02 5.26D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.53D-04 3.34D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.46D-07 9.76D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.97D-10 4.13D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.93D-13 1.17D-07. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.15D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 0.000055701 0.000017363 0.000227621 2 6 0.000580414 -0.000000112 0.000453400 3 6 0.000816486 0.000002113 0.000581029 4 6 0.000816377 -0.000002120 0.000580984 5 6 0.000580498 0.000000113 0.000453434 6 6 0.000055771 -0.000017345 0.000227655 7 1 -0.000020199 -0.000000763 0.000011234 8 1 0.000059538 -0.000000451 0.000045384 9 1 0.000075161 0.000002234 0.000042745 10 1 0.000075130 -0.000002246 0.000042754 11 1 0.000059553 0.000000453 0.000045390 12 1 -0.000020184 0.000000764 0.000011238 13 1 0.000072227 0.000004439 0.000058195 14 1 0.000072247 -0.000004429 0.000058222 15 6 -0.000340077 -0.000010502 -0.000306201 16 6 -0.001153527 -0.000011205 -0.000793789 17 6 -0.001153504 0.000011227 -0.000793771 18 6 -0.000340056 0.000010497 -0.000306181 19 1 -0.000139996 0.000008022 -0.000077668 20 1 -0.000139992 -0.000008017 -0.000077665 21 8 -0.000072685 0.000017300 -0.000203157 22 8 -0.000072662 -0.000017318 -0.000203122 23 8 0.000133778 -0.000000014 -0.000077731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153527 RMS 0.000335311 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 = 0.000000041 at pt 37 Maximum DWI gradient std dev = 0.006241596 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27894 NET REACTION COORDINATE UP TO THIS POINT = 8.36793 # 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 2.413805 0.731913 -0.651093 2 6 0 1.883433 1.428959 0.367054 3 6 0 1.312566 0.780047 1.605849 4 6 0 1.312516 -0.780006 1.605876 5 6 0 1.883371 -1.428999 0.367117 6 6 0 2.413776 -0.732021 -0.651058 7 1 0 2.840681 1.249754 -1.507211 8 1 0 1.876043 2.517078 0.342120 9 1 0 1.884771 1.149099 2.468728 10 1 0 1.884674 -1.149064 2.468783 11 1 0 1.875934 -2.517118 0.342233 12 1 0 2.840636 -1.249919 -1.507150 13 1 0 0.296909 -1.162603 1.771040 14 1 0 0.296987 1.162715 1.771025 15 6 0 -1.576507 -1.132683 -0.293113 16 6 0 -0.844952 -0.668966 -1.500603 17 6 0 -0.844931 0.668962 -1.500610 18 6 0 -1.576472 1.132712 -0.293124 19 1 0 -0.410037 -1.360636 -2.208259 20 1 0 -0.409996 1.360612 -2.208272 21 8 0 -1.799301 -2.244458 0.097963 22 8 0 -1.799233 2.244499 0.097941 23 8 0 -2.003085 0.000025 0.402903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343052 0.000000 3 C 2.511738 1.510493 0.000000 4 C 2.931321 2.596180 1.560052 0.000000 5 C 2.446968 2.857958 2.596181 1.510493 0.000000 6 C 1.463934 2.446968 2.931321 2.511738 1.343052 7 H 1.087806 2.112180 3.499557 4.018274 3.406650 8 H 2.112457 1.088430 2.220764 3.575668 3.946163 9 H 3.191740 2.120226 1.099172 2.189391 3.326163 10 H 3.681261 3.326180 2.189391 1.099172 2.120228 11 H 3.439797 3.946163 3.575668 2.220764 1.088430 12 H 2.200609 3.406651 4.018273 3.499557 2.112180 13 H 3.733252 3.347303 2.198349 1.097779 2.135141 14 H 3.245483 2.135142 1.097779 2.198348 3.347319 15 C 4.418988 4.355343 3.951118 3.475197 3.534750 16 C 3.647414 3.915804 4.050255 3.783809 3.392605 17 C 3.368235 3.392600 3.783810 4.050227 3.915798 18 C 4.026300 3.534762 3.475200 3.951068 4.355318 19 H 3.844166 4.435548 4.700776 4.225156 3.449196 20 H 3.285411 3.449173 4.225138 4.700746 4.435548 21 O 5.212498 5.208545 4.594025 3.755240 3.781467 22 O 4.538574 3.781475 3.755223 4.593961 5.208513 23 O 4.599509 4.141034 3.612347 3.612312 4.141005 6 7 8 9 10 6 C 0.000000 7 H 2.200609 0.000000 8 H 3.439797 2.440627 0.000000 9 H 3.681240 4.090475 2.528618 0.000000 10 H 3.191753 4.740971 4.238322 2.298163 0.000000 11 H 2.112457 4.305869 5.034197 4.238303 2.528610 12 H 1.087806 2.499674 4.305869 4.740947 4.090487 13 H 3.245472 4.799706 4.251533 2.889990 1.734367 14 H 3.733270 4.150275 2.523784 1.734368 2.889972 15 C 4.026290 5.163486 5.064027 4.981439 4.428105 16 C 3.368235 4.155168 4.577152 5.149013 4.841217 17 C 3.647419 3.731100 3.770263 4.841224 5.148985 18 C 4.418985 4.582461 3.773574 4.428126 4.981382 19 H 3.285415 4.227621 5.173709 5.782657 5.213941 20 H 3.844179 3.327263 3.614953 5.213926 5.782632 21 O 4.538559 6.026238 6.019967 5.541583 4.515789 22 O 5.212496 5.009474 3.693450 4.515796 5.541510 23 O 4.599498 5.354664 4.624595 4.550102 4.550048 11 12 13 14 15 11 H 0.000000 12 H 2.440627 0.000000 13 H 2.523792 4.150266 0.000000 14 H 4.251551 4.799727 2.325317 0.000000 15 C 3.773549 4.582443 2.787706 3.611024 0.000000 16 C 3.770269 3.731100 3.500168 3.919519 1.486014 17 C 4.577148 4.155184 3.919454 3.500195 2.288924 18 C 5.063995 5.163491 3.610928 2.787734 2.265395 19 H 3.614986 3.327264 4.046456 4.764649 2.253974 20 H 5.173716 4.227653 4.764583 4.046454 3.353371 21 O 3.693422 5.009443 2.892005 4.336172 1.199426 22 O 6.019928 6.026248 4.336060 2.891990 3.407035 23 O 4.624552 5.354651 2.917785 2.917865 1.396221 16 17 18 19 20 16 C 0.000000 17 C 1.337928 0.000000 18 C 2.288924 1.486015 0.000000 19 H 1.080895 2.192982 3.353371 0.000000 20 H 2.192982 1.080895 2.253974 2.721248 0.000000 21 O 2.438929 3.457496 3.407034 2.833700 4.499491 22 O 3.457496 2.438929 1.199426 4.499491 2.833700 23 O 2.326404 2.326404 1.396220 3.347740 3.347740 21 22 23 21 O 0.000000 22 O 4.488958 0.000000 23 O 2.274252 2.274252 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0911590 0.7123751 0.5913245 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 777.3624030491 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= 9.95D-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= 0.000178 0.000000 0.000238 Rot= 1.000000 0.000000 -0.000090 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) = -612.707955373 A.U. after 11 cycles NFock= 11 Conv=0.54D-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= 2.46D-01 1.38D-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= 4.95D-02 5.25D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.57D-04 3.33D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.54D-07 9.74D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.05D-10 4.16D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.00D-12 1.15D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.15D-15 3.81D-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 0.000032944 0.000014979 0.000205625 2 6 0.000481397 -0.000002199 0.000390599 3 6 0.000716481 0.000002577 0.000518399 4 6 0.000716353 -0.000002579 0.000518346 5 6 0.000481486 0.000002203 0.000390635 6 6 0.000033022 -0.000014962 0.000205664 7 1 -0.000020144 -0.000001029 0.000011000 8 1 0.000048250 -0.000000239 0.000038554 9 1 0.000068055 0.000001645 0.000036013 10 1 0.000068020 -0.000001659 0.000036024 11 1 0.000048266 0.000000241 0.000038560 12 1 -0.000020128 0.000001030 0.000011003 13 1 0.000064876 0.000004560 0.000053384 14 1 0.000064902 -0.000004549 0.000053413 15 6 -0.000281993 -0.000009512 -0.000269413 16 6 -0.001011207 -0.000012986 -0.000692690 17 6 -0.001011183 0.000013004 -0.000692672 18 6 -0.000281969 0.000009505 -0.000269392 19 1 -0.000125995 0.000008653 -0.000065860 20 1 -0.000125990 -0.000008649 -0.000065857 21 8 -0.000059995 0.000014875 -0.000195321 22 8 -0.000059960 -0.000014894 -0.000195280 23 8 0.000174511 -0.000000015 -0.000060734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011207 RMS 0.000292975 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 = 0.000000051 at pt 41 Maximum DWI gradient std dev = 0.007341909 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27894 NET REACTION COORDINATE UP TO THIS POINT = 8.64687 # 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 2.414257 0.732037 -0.647915 2 6 0 1.891022 1.429077 0.373764 3 6 0 1.324409 0.780060 1.614469 4 6 0 1.324357 -0.780019 1.614496 5 6 0 1.890961 -1.429117 0.373829 6 6 0 2.414230 -0.732145 -0.647880 7 1 0 2.837052 1.249822 -1.506090 8 1 0 1.885067 2.517226 0.349649 9 1 0 1.898507 1.149467 2.475936 10 1 0 1.898402 -1.149435 2.475993 11 1 0 1.884962 -2.517266 0.349763 12 1 0 2.837010 -1.249986 -1.506028 13 1 0 0.308736 -1.162020 1.781735 14 1 0 0.308819 1.162135 1.781727 15 6 0 -1.581052 -1.132683 -0.297442 16 6 0 -0.861485 -0.668889 -1.512298 17 6 0 -0.861464 0.668885 -1.512304 18 6 0 -1.581017 1.132712 -0.297453 19 1 0 -0.432918 -1.360623 -2.223873 20 1 0 -0.432876 1.360599 -2.223886 21 8 0 -1.800053 -2.244472 0.095557 22 8 0 -1.799984 2.244512 0.095535 23 8 0 -2.000809 0.000025 0.402606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342933 0.000000 3 C 2.511664 1.510504 0.000000 4 C 2.931330 2.596273 1.560079 0.000000 5 C 2.447117 2.858194 2.596273 1.510504 0.000000 6 C 1.464182 2.447117 2.931330 2.511664 1.342933 7 H 1.087806 2.112098 3.499522 4.018278 3.406742 8 H 2.112363 1.088432 2.220778 3.575760 3.946421 9 H 3.193539 2.120699 1.099170 2.189668 3.326862 10 H 3.683048 3.326883 2.189667 1.099170 2.120701 11 H 3.439984 3.946421 3.575760 2.220778 1.088432 12 H 2.200794 3.406742 4.018277 3.499522 2.112098 13 H 3.731471 3.346610 2.198010 1.097898 2.134708 14 H 3.243611 2.134709 1.097898 2.198009 3.346630 15 C 4.422952 4.366741 3.969344 3.495894 3.548711 16 C 3.666093 3.941445 4.080963 3.816686 3.422189 17 C 3.388437 3.422182 3.816689 4.080933 3.941440 18 C 4.030581 3.548721 3.495899 3.969292 4.366717 19 H 3.869015 4.464397 4.733243 4.261242 3.486138 20 H 3.314354 3.486112 4.261226 4.733211 4.464398 21 O 5.212750 5.215016 4.606208 3.770110 3.790227 22 O 4.538736 3.790233 3.770095 4.606141 5.214985 23 O 4.596982 4.146007 3.624106 3.624069 4.145980 6 7 8 9 10 6 C 0.000000 7 H 2.200794 0.000000 8 H 3.439984 2.440565 0.000000 9 H 3.683023 4.092367 2.528249 0.000000 10 H 3.193555 4.742835 4.238623 2.298902 0.000000 11 H 2.112363 4.305998 5.034493 4.238600 2.528240 12 H 1.087806 2.499808 4.305998 4.742805 4.092381 13 H 3.243598 4.797829 4.251182 2.890028 1.734702 14 H 3.731493 4.148420 2.524218 1.734703 2.890006 15 C 4.030572 5.163022 5.074893 5.000717 4.449587 16 C 3.388440 4.166613 4.600187 5.179767 4.873845 17 C 3.666099 3.743868 3.798246 4.873855 5.179736 18 C 4.422950 4.581904 3.788055 4.449613 5.000656 19 H 3.314361 4.245272 5.199402 5.815867 5.250561 20 H 3.869028 3.349616 3.651538 5.250548 5.815840 21 O 4.538723 6.023130 6.026478 5.555572 4.532566 22 O 5.212748 5.005668 3.703856 4.532579 5.555494 23 O 4.596973 5.348833 4.630242 4.563397 4.563337 11 12 13 14 15 11 H 0.000000 12 H 2.440565 0.000000 13 H 2.524227 4.148408 0.000000 14 H 4.251204 4.797854 2.324156 0.000000 15 C 3.788034 4.581889 2.809829 3.627774 0.000000 16 C 3.798255 3.743872 3.530333 3.946246 1.486188 17 C 4.600186 4.166631 3.946172 3.530368 2.288961 18 C 5.074864 5.163029 3.627670 2.809864 2.265395 19 H 3.651574 3.349622 4.078528 4.791588 2.254175 20 H 5.199412 4.245306 4.791513 4.078533 3.353497 21 O 3.703832 5.005639 2.908932 4.346893 1.199368 22 O 6.026441 6.023141 4.346773 2.908923 3.407023 23 O 4.630201 5.348822 2.930247 2.930335 1.396169 16 17 18 19 20 16 C 0.000000 17 C 1.337773 0.000000 18 C 2.288961 1.486188 0.000000 19 H 1.080974 2.192917 3.353498 0.000000 20 H 2.192917 1.080974 2.254175 2.721222 0.000000 21 O 2.438968 3.457428 3.407023 2.833725 4.499502 22 O 3.457428 2.438968 1.199368 4.499502 2.833725 23 O 2.326448 2.326448 1.396169 3.347840 3.347840 21 22 23 21 O 0.000000 22 O 4.488984 0.000000 23 O 2.274279 2.274279 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0886588 0.7078819 0.5889364 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 776.2815174292 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= 0.000158 0.000000 0.000242 Rot= 1.000000 0.000000 -0.000092 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) = -612.708149903 A.U. after 11 cycles NFock= 11 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= 2.47D-01 1.40D-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= 5.07D-02 5.25D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.60D-04 3.31D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.63D-07 9.72D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.13D-10 4.33D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.01D-12 1.14D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.15D-15 3.62D-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 0.000007471 0.000013308 0.000182587 2 6 0.000397131 -0.000004051 0.000336364 3 6 0.000622850 0.000002868 0.000458960 4 6 0.000622696 -0.000002862 0.000458895 5 6 0.000397230 0.000004057 0.000336404 6 6 0.000007559 -0.000013292 0.000182631 7 1 -0.000020533 -0.000001315 0.000010668 8 1 0.000038916 -0.000000149 0.000032723 9 1 0.000060474 0.000001180 0.000030085 10 1 0.000060436 -0.000001197 0.000030100 11 1 0.000038934 0.000000152 0.000032730 12 1 -0.000020514 0.000001315 0.000010671 13 1 0.000057672 0.000004428 0.000047964 14 1 0.000057705 -0.000004416 0.000047998 15 6 -0.000229703 -0.000008679 -0.000235874 16 6 -0.000880064 -0.000014360 -0.000600692 17 6 -0.000880039 0.000014374 -0.000600674 18 6 -0.000229674 0.000008670 -0.000235852 19 1 -0.000112710 0.000009336 -0.000054854 20 1 -0.000112704 -0.000009331 -0.000054852 21 8 -0.000043422 0.000013145 -0.000182874 22 8 -0.000043375 -0.000013166 -0.000182828 23 8 0.000203662 -0.000000016 -0.000050280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880064 RMS 0.000254443 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 = 0.000000064 at pt 47 Maximum DWI gradient std dev = 0.008774405 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 8.92581 # 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 2.414263 0.732151 -0.644713 2 6 0 1.898194 1.429185 0.380458 3 6 0 1.336236 0.780073 1.623247 4 6 0 1.336180 -0.780032 1.623271 5 6 0 1.898135 -1.429224 0.380524 6 6 0 2.414237 -0.732258 -0.644677 7 1 0 2.832775 1.249879 -1.505020 8 1 0 1.893504 2.517359 0.357065 9 1 0 1.912547 1.149826 2.483083 10 1 0 1.912430 -1.149798 2.483142 11 1 0 1.893403 -2.517399 0.357181 12 1 0 2.832738 -1.250043 -1.504955 13 1 0 0.320623 -1.161429 1.792943 14 1 0 0.320712 1.161548 1.792944 15 6 0 -1.585292 -1.132687 -0.301793 16 6 0 -0.878018 -0.668818 -1.524021 17 6 0 -0.877996 0.668814 -1.524027 18 6 0 -1.585257 1.132717 -0.301803 19 1 0 -0.456138 -1.360617 -2.239632 20 1 0 -0.456095 1.360593 -2.239645 21 8 0 -1.800641 -2.244495 0.092997 22 8 0 -1.800571 2.244535 0.092976 23 8 0 -1.997846 0.000025 0.402427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342818 0.000000 3 C 2.511589 1.510518 0.000000 4 C 2.931333 2.596359 1.560104 0.000000 5 C 2.447251 2.858409 2.596359 1.510518 0.000000 6 C 1.464409 2.447251 2.931332 2.511589 1.342818 7 H 1.087806 2.112018 3.499485 4.018276 3.406819 8 H 2.112277 1.088435 2.220794 3.575846 3.946655 9 H 3.195197 2.121150 1.099168 2.189938 3.327532 10 H 3.684705 3.327557 2.189937 1.099168 2.121153 11 H 3.440154 3.946655 3.575846 2.220794 1.088435 12 H 2.200961 3.406819 4.018275 3.499485 2.112018 13 H 3.729764 3.345911 2.197657 1.098003 2.134288 14 H 3.241837 2.134290 1.098002 2.197657 3.345936 15 C 4.426246 4.377594 3.987450 3.516424 3.561987 16 C 3.684427 3.966864 4.111873 3.849739 3.451453 17 C 3.408251 3.451443 3.849745 4.111839 3.966860 18 C 4.034129 3.561994 3.516432 3.987394 4.377571 19 H 3.893924 4.493411 4.766235 4.297849 3.523141 20 H 3.343306 3.523112 4.297835 4.766198 4.493413 21 O 5.212489 5.221105 4.618406 3.784976 3.798457 22 O 4.538316 3.798460 3.784962 4.618335 5.221074 23 O 4.593388 4.149952 3.635241 3.635200 4.149927 6 7 8 9 10 6 C 0.000000 7 H 2.200961 0.000000 8 H 3.440154 2.440511 0.000000 9 H 3.684674 4.094117 2.527936 0.000000 10 H 3.195216 4.744568 4.238939 2.299625 0.000000 11 H 2.112277 4.306111 5.034757 4.238911 2.527925 12 H 1.087806 2.499922 4.306111 4.744531 4.094135 13 H 3.241821 4.796027 4.250786 2.890055 1.735040 14 H 3.729791 4.146664 2.524608 1.735041 2.890028 15 C 4.034123 5.161754 5.085170 5.019988 4.471043 16 C 3.408256 4.177528 4.622936 5.210720 4.906659 17 C 3.684435 3.756038 3.825812 4.906673 5.210685 18 C 4.426245 4.580444 3.801725 4.471075 5.019921 19 H 3.343317 4.262780 5.225164 5.849533 5.287642 20 H 3.893937 3.371735 3.688037 5.287631 5.849504 21 O 4.538306 6.019373 6.032552 5.569712 4.549512 22 O 5.212488 5.001083 3.713538 4.549532 5.569630 23 O 4.593380 5.341852 4.634828 4.576281 4.576213 11 12 13 14 15 11 H 0.000000 12 H 2.440511 0.000000 13 H 2.524619 4.146650 0.000000 14 H 4.250814 4.796059 2.322977 0.000000 15 C 3.801709 4.580433 2.832182 3.644762 0.000000 16 C 3.825826 3.756048 3.561131 3.973594 1.486356 17 C 4.622937 4.177550 3.973508 3.561178 2.289002 18 C 5.085143 5.161763 3.644645 2.832228 2.265404 19 H 3.688079 3.371747 4.111532 4.819386 2.254366 20 H 5.225176 4.262817 4.819299 4.111547 3.353626 21 O 3.713520 5.001058 2.926193 4.357876 1.199312 22 O 6.032517 6.019386 4.357745 2.926191 3.407025 23 O 4.634790 5.341846 2.942415 2.942514 1.396124 16 17 18 19 20 16 C 0.000000 17 C 1.337632 0.000000 18 C 2.289002 1.486356 0.000000 19 H 1.081050 2.192862 3.353626 0.000000 20 H 2.192862 1.081050 2.254366 2.721210 0.000000 21 O 2.439004 3.457370 3.407024 2.833741 4.499520 22 O 3.457370 2.439004 1.199312 4.499520 2.833741 23 O 2.326492 2.326492 1.396124 3.347938 3.347937 21 22 23 21 O 0.000000 22 O 4.489030 0.000000 23 O 2.274314 2.274314 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0862068 0.7035658 0.5866401 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 775.2377708515 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= 0.000134 0.000000 0.000245 Rot= 1.000000 0.000000 -0.000094 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) = -612.708318567 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= 2.47D-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= 5.19D-02 5.25D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.64D-04 3.29D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.72D-07 9.68D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.22D-10 4.48D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-12 1.13D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.15D-15 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.000017963 0.000012421 0.000160311 2 6 0.000326456 -0.000005821 0.000290160 3 6 0.000537316 0.000002953 0.000403906 4 6 0.000537125 -0.000002938 0.000403826 5 6 0.000326571 0.000005829 0.000290208 6 6 -0.000017860 -0.000012406 0.000160364 7 1 -0.000021178 -0.000001606 0.000010377 8 1 0.000031359 -0.000000159 0.000027799 9 1 0.000052895 0.000000819 0.000025031 10 1 0.000052849 -0.000000840 0.000025052 11 1 0.000031379 0.000000162 0.000027807 12 1 -0.000021154 0.000001604 0.000010379 13 1 0.000050806 0.000003963 0.000042593 14 1 0.000050850 -0.000003947 0.000042633 15 6 -0.000183581 -0.000007919 -0.000206147 16 6 -0.000762735 -0.000015434 -0.000519074 17 6 -0.000762706 0.000015445 -0.000519054 18 6 -0.000183546 0.000007909 -0.000206122 19 1 -0.000100663 0.000010113 -0.000044826 20 1 -0.000100657 -0.000010108 -0.000044825 21 8 -0.000024039 0.000012181 -0.000167471 22 8 -0.000023979 -0.000012204 -0.000167418 23 8 0.000222457 -0.000000017 -0.000045509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762735 RMS 0.000220234 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 = 0.000000071 at pt 16 Maximum DWI gradient std dev = 0.010626051 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27893 NET REACTION COORDINATE UP TO THIS POINT = 9.20474 # 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 2.413704 0.732255 -0.641516 2 6 0 1.904950 1.429283 0.387166 3 6 0 1.347989 0.780084 1.632173 4 6 0 1.347928 -0.780043 1.632196 5 6 0 1.904894 -1.429322 0.387233 6 6 0 2.413681 -0.732362 -0.641479 7 1 0 2.827716 1.249927 -1.504031 8 1 0 1.901414 2.517477 0.364426 9 1 0 1.926757 1.150182 2.490205 10 1 0 1.926623 -1.150160 2.490267 11 1 0 1.901319 -2.517517 0.364546 12 1 0 2.827685 -1.250091 -1.503964 13 1 0 0.332496 -1.160830 1.804568 14 1 0 0.332595 1.160955 1.804583 15 6 0 -1.589187 -1.132696 -0.306170 16 6 0 -0.894543 -0.668753 -1.535792 17 6 0 -0.894521 0.668749 -1.535797 18 6 0 -1.589151 1.132726 -0.306179 19 1 0 -0.479682 -1.360614 -2.255545 20 1 0 -0.479638 1.360591 -2.255556 21 8 0 -1.800959 -2.244524 0.090327 22 8 0 -1.800888 2.244564 0.090308 23 8 0 -1.994187 0.000024 0.402326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342708 0.000000 3 C 2.511513 1.510532 0.000000 4 C 2.931329 2.596439 1.560127 0.000000 5 C 2.447371 2.858605 2.596439 1.510532 0.000000 6 C 1.464617 2.447371 2.931328 2.511513 1.342708 7 H 1.087807 2.111941 3.499446 4.018268 3.406884 8 H 2.112198 1.088438 2.220810 3.575923 3.946866 9 H 3.196788 2.121590 1.099164 2.190203 3.328184 10 H 3.686299 3.328217 2.190202 1.099164 2.121593 11 H 3.440308 3.946866 3.575923 2.220810 1.088438 12 H 2.201112 3.406884 4.018267 3.499447 2.111941 13 H 3.728072 3.345194 2.197292 1.098095 2.133861 14 H 3.240092 2.133863 1.098095 2.197291 3.345226 15 C 4.428728 4.387875 4.005360 3.536704 3.574548 16 C 3.702303 3.992077 4.142956 3.882938 3.480421 17 C 3.427553 3.480407 3.882948 4.142916 3.992075 18 C 4.036790 3.574551 3.536716 4.005298 4.387853 19 H 3.918785 4.522601 4.799722 4.334946 3.560224 20 H 3.372145 3.560191 4.334934 4.799680 4.522603 21 O 5.211544 5.226732 4.630488 3.799678 3.806054 22 O 4.537116 3.806053 3.799668 4.630411 5.226702 23 O 4.588602 4.152864 3.645704 3.645657 4.152841 6 7 8 9 10 6 C 0.000000 7 H 2.201112 0.000000 8 H 3.440308 2.440461 0.000000 9 H 3.686259 4.095803 2.527662 0.000000 10 H 3.196813 4.746241 4.239269 2.300342 0.000000 11 H 2.112198 4.306208 5.034995 4.239232 2.527647 12 H 1.087807 2.500018 4.306209 4.746195 4.095825 13 H 3.240071 4.794237 4.250348 2.890076 1.735379 14 H 3.728107 4.144933 2.524955 1.735380 2.890041 15 C 4.036787 5.159535 5.094876 5.039157 4.492359 16 C 3.427563 4.187786 4.645456 5.241842 4.939624 17 C 3.702312 3.767469 3.853037 4.939643 5.241801 18 C 4.428728 4.577914 3.814615 4.492402 5.039082 19 H 3.372160 4.280022 5.251044 5.883638 5.325160 20 H 3.918800 3.393468 3.724527 5.325153 5.883605 21 O 4.537110 6.014799 6.038158 5.583843 4.566422 22 O 5.211544 4.995517 3.722454 4.566455 5.583753 23 O 4.588596 5.333592 4.638395 4.588671 4.588592 11 12 13 14 15 11 H 0.000000 12 H 2.440461 0.000000 13 H 2.524970 4.144915 0.000000 14 H 4.250383 4.794278 2.321784 0.000000 15 C 3.814607 4.577909 2.854623 3.661879 0.000000 16 C 3.853058 3.767485 3.592460 4.001475 1.486521 17 C 4.645462 4.187813 4.001371 3.592523 2.289050 18 C 5.094853 5.159548 3.661745 2.854684 2.265422 19 H 3.724576 3.393489 4.145367 4.847963 2.254553 20 H 5.251059 4.280063 4.847858 4.145396 3.353757 21 O 3.722443 4.995499 2.943576 4.368983 1.199258 22 O 6.038125 6.014815 4.368835 2.943586 3.407036 23 O 4.638363 5.333589 2.954203 2.954318 1.396083 16 17 18 19 20 16 C 0.000000 17 C 1.337502 0.000000 18 C 2.289051 1.486521 0.000000 19 H 1.081122 2.192817 3.353758 0.000000 20 H 2.192817 1.081122 2.254553 2.721206 0.000000 21 O 2.439039 3.457322 3.407036 2.833758 4.499546 22 O 3.457322 2.439039 1.199258 4.499546 2.833758 23 O 2.326538 2.326538 1.396082 3.348035 3.348035 21 22 23 21 O 0.000000 22 O 4.489088 0.000000 23 O 2.274352 2.274352 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0838034 0.6994540 0.5844567 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 774.2366404548 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= 1.01D-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= 0.000104 0.000000 0.000248 Rot= 1.000000 0.000000 -0.000095 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) = -612.708464506 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= 2.47D-01 1.43D-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= 5.31D-02 5.25D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.68D-04 3.27D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.81D-07 9.64D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.32D-10 4.61D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-12 1.10D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.14D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 -0.000040577 0.000012212 0.000140473 2 6 0.000267150 -0.000007479 0.000250931 3 6 0.000460768 0.000002901 0.000354363 4 6 0.000460521 -0.000002873 0.000354262 5 6 0.000267294 0.000007491 0.000250990 6 6 -0.000040448 -0.000012198 0.000140541 7 1 -0.000021834 -0.000001888 0.000010251 8 1 0.000025225 -0.000000214 0.000023651 9 1 0.000045767 0.000000529 0.000020788 10 1 0.000045710 -0.000000557 0.000020819 11 1 0.000025250 0.000000218 0.000023661 12 1 -0.000021803 0.000001883 0.000010252 13 1 0.000044377 0.000003245 0.000037725 14 1 0.000044435 -0.000003225 0.000037776 15 6 -0.000143476 -0.000007233 -0.000180499 16 6 -0.000661236 -0.000016357 -0.000448756 17 6 -0.000661199 0.000016364 -0.000448731 18 6 -0.000143432 0.000007220 -0.000180470 19 1 -0.000090301 0.000011017 -0.000035834 20 1 -0.000090294 -0.000011012 -0.000035833 21 8 -0.000002859 0.000011975 -0.000150774 22 8 -0.000002781 -0.000012000 -0.000150713 23 8 0.000233742 -0.000000019 -0.000044871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661236 RMS 0.000190669 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 = 0.000000075 at pt 63 Maximum DWI gradient std dev = 0.012992076 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27892 NET REACTION COORDINATE UP TO THIS POINT = 9.48366 # 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 2.412505 0.732351 -0.638327 2 6 0 1.911257 1.429371 0.393901 3 6 0 1.359579 0.780094 1.641231 4 6 0 1.359510 -0.780052 1.641250 5 6 0 1.911205 -1.429409 0.393970 6 6 0 2.412486 -0.732457 -0.638288 7 1 0 2.821802 1.249970 -1.503123 8 1 0 1.908793 2.517583 0.371759 9 1 0 1.940999 1.150533 2.497313 10 1 0 1.940841 -1.150519 2.497380 11 1 0 1.908708 -2.517623 0.371883 12 1 0 2.821781 -1.250134 -1.503051 13 1 0 0.344258 -1.160231 1.816535 14 1 0 0.344372 1.160366 1.816570 15 6 0 -1.592685 -1.132708 -0.310577 16 6 0 -0.911070 -0.668694 -1.547639 17 6 0 -0.911047 0.668691 -1.547643 18 6 0 -1.592647 1.132737 -0.310585 19 1 0 -0.503581 -1.360613 -2.271640 20 1 0 -0.503534 1.360591 -2.271649 21 8 0 -1.800880 -2.244556 0.087598 22 8 0 -1.800808 2.244595 0.087580 23 8 0 -1.989806 0.000024 0.402271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342603 0.000000 3 C 2.511437 1.510543 0.000000 4 C 2.931320 2.596508 1.560147 0.000000 5 C 2.447478 2.858780 2.596508 1.510543 0.000000 6 C 1.464808 2.447478 2.931319 2.511438 1.342603 7 H 1.087808 2.111866 3.499406 4.018255 3.406938 8 H 2.112121 1.088440 2.220825 3.575992 3.947056 9 H 3.198348 2.122021 1.099159 2.190464 3.328820 10 H 3.687862 3.328864 2.190462 1.099158 2.122025 11 H 3.440445 3.947056 3.575992 2.220824 1.088440 12 H 2.201249 3.406938 4.018254 3.499406 2.111866 13 H 3.726373 3.344460 2.196923 1.098178 2.133417 14 H 3.238347 2.133420 1.098178 2.196922 3.344502 15 C 4.430284 4.397516 4.022963 3.556607 3.586316 16 C 3.719668 4.017087 4.174174 3.916242 3.509099 17 C 3.446289 3.509078 3.916257 4.174126 4.017088 18 C 4.038437 3.586313 3.556625 4.022891 4.397496 19 H 3.943573 4.551985 4.833689 4.372513 3.597416 20 H 3.400840 3.597375 4.372505 4.833640 4.551988 21 O 5.209756 5.231780 4.642282 3.814010 3.812861 22 O 4.534956 3.812853 3.814005 4.642197 5.231751 23 O 4.582520 4.154684 3.655395 3.655340 4.154665 6 7 8 9 10 6 C 0.000000 7 H 2.201249 0.000000 8 H 3.440445 2.440412 0.000000 9 H 3.687810 4.097461 2.527418 0.000000 10 H 3.198381 4.747891 4.239607 2.301053 0.000000 11 H 2.112121 4.306291 5.035206 4.239559 2.527398 12 H 1.087808 2.500104 4.306292 4.747830 4.097490 13 H 3.238319 4.792434 4.249878 2.890099 1.735719 14 H 3.726420 4.143193 2.525259 1.735720 2.890053 15 C 4.038439 5.156260 5.103975 5.058098 4.513396 16 C 3.446305 4.197332 4.667771 5.273094 4.972698 17 C 3.719680 3.778099 3.879950 4.972727 5.273045 18 C 4.430286 4.574194 3.826680 4.513454 5.058010 19 H 3.400863 4.296969 5.277075 5.918170 5.363104 20 H 3.943589 3.414782 3.761059 5.363103 5.918132 21 O 4.534954 6.009268 6.043210 5.597769 4.583060 22 O 5.209757 4.988801 3.730472 4.583111 5.597666 23 O 4.582518 5.323952 4.640917 4.600446 4.600350 11 12 13 14 15 11 H 0.000000 12 H 2.440412 0.000000 13 H 2.525278 4.143169 0.000000 14 H 4.249925 4.792489 2.320597 0.000000 15 C 3.826682 4.574199 2.876997 3.679013 0.000000 16 C 3.879981 3.778126 3.624241 4.029826 1.486684 17 C 4.667782 4.197366 4.029695 3.624328 2.289105 18 C 5.103957 5.156280 3.678851 2.877081 2.265445 19 H 3.761120 3.414816 4.179971 4.877276 2.254741 20 H 5.277094 4.297016 4.877145 4.180021 3.353892 21 O 3.730473 4.988791 2.960845 4.380062 1.199205 22 O 6.043182 6.009289 4.379890 2.960871 3.407054 23 O 4.640892 5.323957 2.965500 2.965641 1.396044 16 17 18 19 20 16 C 0.000000 17 C 1.337385 0.000000 18 C 2.289105 1.486684 0.000000 19 H 1.081193 2.192778 3.353893 0.000000 20 H 2.192778 1.081193 2.254741 2.721204 0.000000 21 O 2.439078 3.457285 3.407054 2.833786 4.499582 22 O 3.457285 2.439078 1.199206 4.499582 2.833786 23 O 2.326586 2.326586 1.396043 3.348133 3.348133 21 22 23 21 O 0.000000 22 O 4.489150 0.000000 23 O 2.274390 2.274390 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0814518 0.6955768 0.5824094 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 773.2843689588 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= 1.01D-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= 0.000068 0.000000 0.000248 Rot= 1.000000 0.000000 -0.000095 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) = -612.708591008 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= 2.47D-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= 5.43D-02 5.25D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.71D-04 3.25D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.91D-07 9.59D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.42D-10 4.70D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-12 1.09D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-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 -0.000058540 0.000012415 0.000124144 2 6 0.000216921 -0.000008872 0.000217630 3 6 0.000392867 0.000002805 0.000310847 4 6 0.000392536 -0.000002758 0.000310710 5 6 0.000217115 0.000008890 0.000217708 6 6 -0.000058369 -0.000012403 0.000124236 7 1 -0.000022261 -0.000002142 0.000010341 8 1 0.000020179 -0.000000269 0.000020189 9 1 0.000039288 0.000000283 0.000017247 10 1 0.000039215 -0.000000321 0.000017294 11 1 0.000020212 0.000000275 0.000020202 12 1 -0.000022218 0.000002134 0.000010341 13 1 0.000038471 0.000002426 0.000033646 14 1 0.000038555 -0.000002401 0.000033711 15 6 -0.000108843 -0.000006706 -0.000158944 16 6 -0.000576547 -0.000017238 -0.000389958 17 6 -0.000576497 0.000017241 -0.000389926 18 6 -0.000108783 0.000006689 -0.000158908 19 1 -0.000081845 0.000012074 -0.000027780 20 1 -0.000081834 -0.000012067 -0.000027779 21 8 0.000019369 0.000012475 -0.000134243 22 8 0.000019472 -0.000012505 -0.000134169 23 8 0.000241536 -0.000000023 -0.000046538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576547 RMS 0.000165812 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 = 0.000000072 at pt 81 Maximum DWI gradient std dev = 0.015984131 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27891 NET REACTION COORDINATE UP TO THIS POINT = 9.76257 # 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 2.410644 0.732440 -0.635124 2 6 0 1.917043 1.429449 0.400662 3 6 0 1.370870 0.780103 1.650384 4 6 0 1.370788 -0.780060 1.650399 5 6 0 1.916998 -1.429487 0.400734 6 6 0 2.410631 -0.732546 -0.635082 7 1 0 2.815049 1.250010 -1.502249 8 1 0 1.915569 2.517676 0.379058 9 1 0 1.955107 1.150872 2.504395 10 1 0 1.954908 -1.150871 2.504471 11 1 0 1.915498 -2.517714 0.379190 12 1 0 2.815043 -1.250173 -1.502169 13 1 0 0.355771 -1.159649 1.828769 14 1 0 0.355907 1.159798 1.828837 15 6 0 -1.595721 -1.132720 -0.315011 16 6 0 -0.927634 -0.668640 -1.559599 17 6 0 -0.927609 0.668637 -1.559603 18 6 0 -1.595681 1.132749 -0.315018 19 1 0 -0.527909 -1.360613 -2.287966 20 1 0 -0.527859 1.360591 -2.287974 21 8 0 -1.800263 -2.244585 0.084857 22 8 0 -1.800187 2.244623 0.084841 23 8 0 -1.984635 0.000023 0.402253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342503 0.000000 3 C 2.511364 1.510550 0.000000 4 C 2.931309 2.596569 1.560164 0.000000 5 C 2.447573 2.858935 2.596568 1.510550 0.000000 6 C 1.464985 2.447573 2.931307 2.511364 1.342503 7 H 1.087809 2.111795 3.499365 4.018241 3.406984 8 H 2.112045 1.088442 2.220838 3.576053 3.947222 9 H 3.199872 2.122440 1.099153 2.190716 3.329428 10 H 3.689391 3.329489 2.190714 1.099152 2.122445 11 H 3.440567 3.947222 3.576053 2.220838 1.088442 12 H 2.201377 3.406984 4.018239 3.499366 2.111795 13 H 3.724684 3.343724 2.196562 1.098254 2.132962 14 H 3.236616 2.132965 1.098254 2.196560 3.343782 15 C 4.430829 4.406405 4.040090 3.575944 3.597159 16 C 3.736546 4.041879 4.205469 3.949588 3.537474 17 C 3.464486 3.537445 3.949613 4.205409 4.041885 18 C 4.038979 3.597145 3.575973 4.040005 4.406389 19 H 3.968356 4.581588 4.868123 4.410534 3.634752 20 H 3.429473 3.634700 4.410532 4.868062 4.581594 21 O 5.206994 5.236088 4.653568 3.827704 3.818664 22 O 4.531683 3.818646 3.827708 4.653468 5.236061 23 O 4.575047 4.155279 3.664118 3.664050 4.155266 6 7 8 9 10 6 C 0.000000 7 H 2.201377 0.000000 8 H 3.440567 2.440360 0.000000 9 H 3.689320 4.099088 2.527207 0.000000 10 H 3.199917 4.749513 4.239948 2.301743 0.000000 11 H 2.112045 4.306362 5.035390 4.239881 2.527179 12 H 1.087809 2.500183 4.306362 4.749428 4.099129 13 H 3.236577 4.790635 4.249394 2.890130 1.736056 14 H 3.724748 4.141455 2.525516 1.736058 2.890065 15 C 4.038990 5.151876 5.112365 5.076635 4.533958 16 C 3.464510 4.206208 4.689862 5.304420 5.005823 17 C 3.736562 3.787977 3.906535 5.005865 5.304357 18 C 4.430835 4.569223 3.837791 4.534039 5.076526 19 H 3.429506 4.313707 5.303275 5.953121 5.401465 20 H 3.968374 3.435786 3.797663 5.401472 5.953074 21 O 4.531689 6.002683 6.047569 5.611247 4.599136 22 O 5.206997 4.980815 3.737374 4.599214 5.611126 23 O 4.575050 5.312867 4.642273 4.611401 4.611277 11 12 13 14 15 11 H 0.000000 12 H 2.440359 0.000000 13 H 2.525543 4.141420 0.000000 14 H 4.249459 4.790711 2.319447 0.000000 15 C 3.837809 4.569242 2.899110 3.696022 0.000000 16 C 3.906581 3.788022 3.656400 4.058592 1.486846 17 C 4.689884 4.206254 4.058418 3.656526 2.289164 18 C 5.112356 5.151905 3.695818 2.899231 2.265469 19 H 3.797741 3.435840 4.215304 4.907308 2.254930 20 H 5.303301 4.313765 4.907136 4.215387 3.354029 21 O 3.737394 4.980819 2.977717 4.390941 1.199156 22 O 6.047546 6.002712 4.390730 2.977770 3.407072 23 O 4.642259 5.312882 2.976119 2.976299 1.396005 16 17 18 19 20 16 C 0.000000 17 C 1.337277 0.000000 18 C 2.289164 1.486846 0.000000 19 H 1.081261 2.192744 3.354029 0.000000 20 H 2.192744 1.081260 2.254930 2.721204 0.000000 21 O 2.439123 3.457258 3.407071 2.833828 4.499625 22 O 3.457259 2.439123 1.199156 4.499626 2.833828 23 O 2.326634 2.326634 1.396005 3.348232 3.348232 21 22 23 21 O 0.000000 22 O 4.489208 0.000000 23 O 2.274423 2.274423 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0791576 0.6919705 0.5805248 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 772.3884646491 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= 1.01D-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= 0.000023 0.000000 0.000247 Rot= 1.000000 0.000000 -0.000091 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) = -612.708701306 A.U. after 10 cycles NFock= 10 Conv=0.92D-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= 2.47D-01 1.47D-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= 5.54D-02 5.25D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.75D-04 3.22D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.00D-07 9.54D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.52D-10 4.76D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-12 1.10D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-15 3.43D-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 -0.000071461 0.000012746 0.000111627 2 6 0.000173681 -0.000009832 0.000189545 3 6 0.000332650 0.000002748 0.000273285 4 6 0.000332186 -0.000002673 0.000273097 5 6 0.000173955 0.000009858 0.000189650 6 6 -0.000071218 -0.000012734 0.000111756 7 1 -0.000022272 -0.000002333 0.000010535 8 1 0.000015973 -0.000000302 0.000017351 9 1 0.000033460 0.000000066 0.000014302 10 1 0.000033363 -0.000000122 0.000014376 11 1 0.000016020 0.000000310 0.000017370 12 1 -0.000022211 0.000002317 0.000010531 13 1 0.000033226 0.000001659 0.000030429 14 1 0.000033351 -0.000001625 0.000030520 15 6 -0.000078926 -0.000006607 -0.000141291 16 6 -0.000508351 -0.000018193 -0.000341943 17 6 -0.000508283 0.000018191 -0.000341903 18 6 -0.000078844 0.000006586 -0.000141244 19 1 -0.000075310 0.000013294 -0.000020504 20 1 -0.000075295 -0.000013285 -0.000020505 21 8 0.000042193 0.000013690 -0.000118991 22 8 0.000042335 -0.000013730 -0.000118898 23 8 0.000249776 -0.000000030 -0.000049097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508351 RMS 0.000145492 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 = 0.000000068 at pt 93 Maximum DWI gradient std dev = 0.019695579 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27890 NET REACTION COORDINATE UP TO THIS POINT = 10.04147 # 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 2.408135 0.732522 -0.631867 2 6 0 1.922199 1.429517 0.407427 3 6 0 1.381677 0.780112 1.659578 4 6 0 1.381576 -0.780067 1.659585 5 6 0 1.922165 -1.429553 0.407506 6 6 0 2.408133 -0.732627 -0.631819 7 1 0 2.807545 1.250048 -1.501330 8 1 0 1.921613 2.517755 0.386295 9 1 0 1.968872 1.151185 2.511419 10 1 0 1.968608 -1.151205 2.511508 11 1 0 1.921565 -2.517793 0.386438 12 1 0 2.807564 -1.250211 -1.501239 13 1 0 0.366847 -1.159097 1.841188 14 1 0 0.367021 1.159271 1.841309 15 6 0 -1.598212 -1.132732 -0.319464 16 6 0 -0.944277 -0.668591 -1.571713 17 6 0 -0.944249 0.668587 -1.571714 18 6 0 -1.598169 1.132760 -0.319468 19 1 0 -0.552770 -1.360613 -2.304578 20 1 0 -0.552715 1.360591 -2.304583 21 8 0 -1.798956 -2.244609 0.082151 22 8 0 -1.798876 2.244646 0.082137 23 8 0 -1.978551 0.000023 0.402289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342411 0.000000 3 C 2.511295 1.510554 0.000000 4 C 2.931297 2.596620 1.560179 0.000000 5 C 2.447659 2.859070 2.596620 1.510554 0.000000 6 C 1.465149 2.447659 2.931296 2.511296 1.342411 7 H 1.087809 2.111729 3.499326 4.018227 3.407025 8 H 2.111969 1.088444 2.220852 3.576107 3.947366 9 H 3.201324 2.122835 1.099148 2.190953 3.329992 10 H 3.690856 3.330081 2.190950 1.099147 2.122843 11 H 3.440675 3.947366 3.576107 2.220852 1.088444 12 H 2.201496 3.407025 4.018225 3.499327 2.111729 13 H 3.723047 3.343009 2.196223 1.098324 2.132511 14 H 3.234944 2.132517 1.098324 2.196219 3.343094 15 C 4.430303 4.414384 4.056516 3.594460 3.606888 16 C 3.753012 4.066416 4.236750 3.982877 3.565510 17 C 3.482223 3.565465 3.982917 4.236669 4.066428 18 C 4.038348 3.606859 3.594505 4.056407 4.414373 19 H 3.993261 4.611428 4.902992 4.448969 3.672255 20 H 3.458190 3.672185 4.448978 4.902910 4.611438 21 O 5.203148 5.239465 4.664080 3.840438 3.823207 22 O 4.527169 3.823172 3.840455 4.663958 5.239442 23 O 4.566075 4.154434 3.671573 3.671482 4.154431 6 7 8 9 10 6 C 0.000000 7 H 2.201496 0.000000 8 H 3.440675 2.440304 0.000000 9 H 3.690752 4.100647 2.527034 0.000000 10 H 3.201390 4.751074 4.240285 2.302391 0.000000 11 H 2.111969 4.306421 5.035549 4.240187 2.526994 12 H 1.087809 2.500260 4.306421 4.750951 4.100705 13 H 3.234886 4.788885 4.248912 2.890173 1.736384 14 H 3.723142 4.139763 2.525728 1.736387 2.890078 15 C 4.038373 5.146373 5.119895 5.094533 4.553784 16 C 3.482263 4.214535 4.711679 5.335728 5.038900 17 C 3.753035 3.797237 3.932733 5.038964 5.335644 18 C 4.430315 4.562989 3.847750 4.553904 5.094391 19 H 3.458242 4.330413 5.329645 5.988459 5.440210 20 H 3.993285 3.456701 3.834338 5.440232 5.988399 21 O 4.527189 5.994989 6.051054 5.623993 4.614309 22 O 5.203155 4.971489 3.742878 4.614433 5.623841 23 O 4.566087 5.300287 4.642252 4.621228 4.621060 11 12 13 14 15 11 H 0.000000 12 H 2.440303 0.000000 13 H 2.525767 4.139712 0.000000 14 H 4.249007 4.788996 2.318369 0.000000 15 C 3.847795 4.563032 2.920714 3.712730 0.000000 16 C 3.932805 3.797310 3.688840 4.087701 1.487006 17 C 4.711717 4.214601 4.087458 3.689028 2.289225 18 C 5.119899 5.146418 3.712457 2.920896 2.265492 19 H 3.834445 3.456789 4.251316 4.938038 2.255119 20 H 5.329683 4.330488 4.937797 4.251454 3.354166 21 O 3.742926 4.971516 2.993869 4.401420 1.199109 22 O 6.051042 5.995031 4.401146 2.993966 3.407086 23 O 4.642257 5.300320 2.985780 2.986024 1.395965 16 17 18 19 20 16 C 0.000000 17 C 1.337179 0.000000 18 C 2.289226 1.487006 0.000000 19 H 1.081326 2.192716 3.354166 0.000000 20 H 2.192716 1.081325 2.255119 2.721205 0.000000 21 O 2.439175 3.457240 3.407086 2.833885 4.499676 22 O 3.457241 2.439175 1.199109 4.499677 2.833885 23 O 2.326682 2.326682 1.395964 3.348330 3.348329 21 22 23 21 O 0.000000 22 O 4.489256 0.000000 23 O 2.274448 2.274448 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0769293 0.6886786 0.5788342 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 771.5581868734 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= 1.01D-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= -0.000032 0.000000 0.000241 Rot= 1.000000 0.000000 -0.000082 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) = -612.708798422 A.U. after 10 cycles NFock= 10 Conv=0.82D-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= 2.47D-01 1.48D-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= 5.64D-02 5.25D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.78D-04 3.18D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-07 9.47D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.62D-10 4.78D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-12 1.11D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.12D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-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 -0.000080251 0.000012577 0.000102203 2 6 0.000135883 -0.000010226 0.000165878 3 6 0.000279190 0.000002720 0.000241525 4 6 0.000278508 -0.000002599 0.000241248 5 6 0.000136289 0.000010268 0.000166021 6 6 -0.000079889 -0.000012565 0.000102393 7 1 -0.000021927 -0.000002467 0.000010832 8 1 0.000012397 -0.000000251 0.000015145 9 1 0.000028269 -0.000000133 0.000011887 10 1 0.000028134 0.000000049 0.000012008 11 1 0.000012467 0.000000263 0.000015171 12 1 -0.000021834 0.000002440 0.000010820 13 1 0.000028706 0.000001082 0.000027872 14 1 0.000028902 -0.000001035 0.000028004 15 6 -0.000053152 -0.000006688 -0.000127030 16 6 -0.000454850 -0.000019366 -0.000303324 17 6 -0.000454755 0.000019357 -0.000303271 18 6 -0.000053034 0.000006654 -0.000126967 19 1 -0.000070553 0.000014715 -0.000013768 20 1 -0.000070530 -0.000014701 -0.000013771 21 8 0.000065302 0.000015286 -0.000105593 22 8 0.000065506 -0.000015340 -0.000105465 23 8 0.000261222 -0.000000041 -0.000051818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454850 RMS 0.000129375 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 = 0.000000058 at pt 109 Maximum DWI gradient std dev = 0.024239163 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27887 NET REACTION COORDINATE UP TO THIS POINT = 10.32034 # 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 2.405004 0.732599 -0.628522 2 6 0 1.926596 1.429576 0.414161 3 6 0 1.391796 0.780121 1.668745 4 6 0 1.391660 -0.780073 1.668739 5 6 0 1.926581 -1.429611 0.414250 6 6 0 2.405021 -0.732703 -0.628466 7 1 0 2.799404 1.250086 -1.500293 8 1 0 1.926772 2.517823 0.393422 9 1 0 1.982070 1.151460 2.518334 10 1 0 1.981696 -1.151515 2.518446 11 1 0 1.926764 -2.517860 0.393585 12 1 0 2.799466 -1.250249 -1.500181 13 1 0 0.377275 -1.158587 1.853690 14 1 0 0.377512 1.158802 1.853900 15 6 0 -1.600070 -1.132742 -0.323915 16 6 0 -0.961028 -0.668546 -1.583994 17 6 0 -0.960995 0.668542 -1.583993 18 6 0 -1.600021 1.132768 -0.323916 19 1 0 -0.578250 -1.360617 -2.321502 20 1 0 -0.578186 1.360595 -2.321501 21 8 0 -1.796817 -2.244627 0.079520 22 8 0 -1.796729 2.244662 0.079511 23 8 0 -1.971403 0.000022 0.402414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342326 0.000000 3 C 2.511232 1.510557 0.000000 4 C 2.931288 2.596665 1.560194 0.000000 5 C 2.447736 2.859186 2.596664 1.510556 0.000000 6 C 1.465302 2.447736 2.931286 2.511233 1.342326 7 H 1.087809 2.111669 3.499289 4.018214 3.407061 8 H 2.111895 1.088445 2.220868 3.576157 3.947489 9 H 3.202658 2.123197 1.099144 2.191168 3.330491 10 H 3.692219 3.330627 2.191162 1.099142 2.123208 11 H 3.440770 3.947489 3.576157 2.220868 1.088445 12 H 2.201607 3.407061 4.018211 3.499290 2.111668 13 H 3.721511 3.342338 2.195915 1.098388 2.132086 14 H 3.233388 2.132094 1.098387 2.195910 3.342467 15 C 4.428645 4.421267 4.071977 3.611855 3.615284 16 C 3.769125 4.090613 4.267872 4.015950 3.593116 17 C 3.499568 3.593045 4.016016 4.267756 4.090637 18 C 4.036477 3.615228 3.611928 4.071829 4.421266 19 H 4.018400 4.641474 4.938209 4.487716 3.709889 20 H 3.487116 3.709790 4.487744 4.938094 4.641491 21 O 5.198124 5.241713 4.673541 3.851873 3.826224 22 O 4.521307 3.826161 3.851914 4.673382 5.241695 23 O 4.555485 4.151886 3.677398 3.677271 4.151899 6 7 8 9 10 6 C 0.000000 7 H 2.201607 0.000000 8 H 3.440770 2.440246 0.000000 9 H 3.692060 4.102087 2.526907 0.000000 10 H 3.202758 4.752535 4.240612 2.302975 0.000000 11 H 2.111895 4.306470 5.035683 4.240462 2.526845 12 H 1.087808 2.500335 4.306471 4.752346 4.102177 13 H 3.233299 4.787234 4.248448 2.890231 1.736697 14 H 3.721656 4.138176 2.525894 1.736702 2.890086 15 C 4.036524 5.139757 5.126384 5.111525 4.572572 16 C 3.499633 4.222440 4.733129 5.366875 5.071774 17 C 3.769162 3.806021 3.958435 5.071876 5.366754 18 C 4.428667 4.555498 3.856321 4.572757 5.111327 19 H 3.487198 4.347263 5.356141 6.024100 5.479246 20 H 4.018431 3.477745 3.871020 5.479293 6.024017 21 O 4.521349 5.986157 6.053476 5.635708 4.628219 22 O 5.198138 4.960787 3.746681 4.628420 5.635506 23 O 4.555511 5.286166 4.640600 4.629566 4.629322 11 12 13 14 15 11 H 0.000000 12 H 2.440245 0.000000 13 H 2.525954 4.138098 0.000000 14 H 4.248593 4.787405 2.317389 0.000000 15 C 3.856412 4.555581 2.941518 3.728926 0.000000 16 C 3.958551 3.806141 3.721407 4.117039 1.487162 17 C 4.733194 4.222540 4.116678 3.721702 2.289288 18 C 5.126412 5.139829 3.728535 2.941802 2.265511 19 H 3.871176 3.477889 4.287898 4.969400 2.255304 20 H 5.356200 4.347367 4.969045 4.288130 3.354300 21 O 3.746779 4.960852 3.008960 4.411288 1.199065 22 O 6.053484 5.986221 4.410908 3.009132 3.407094 23 O 4.640637 5.286230 2.994139 2.994493 1.395922 16 17 18 19 20 16 C 0.000000 17 C 1.337088 0.000000 18 C 2.289289 1.487163 0.000000 19 H 1.081387 2.192692 3.354301 0.000000 20 H 2.192692 1.081387 2.255304 2.721212 0.000000 21 O 2.439232 3.457228 3.407094 2.833952 4.499732 22 O 3.457229 2.439233 1.199065 4.499733 2.833952 23 O 2.326727 2.326727 1.395921 3.348422 3.348422 21 22 23 21 O 0.000000 22 O 4.489289 0.000000 23 O 2.274464 2.274465 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0747787 0.6857516 0.5773728 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 770.8044888749 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= 1.01D-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= -0.000098 0.000000 0.000232 Rot= 1.000000 0.000000 -0.000069 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) = -612.708885039 A.U. after 10 cycles NFock= 10 Conv=0.76D-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= 2.47D-01 1.50D-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= 5.73D-02 5.25D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.80D-04 3.14D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.18D-07 9.39D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.71D-10 4.77D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-12 1.11D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 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 -0.000086786 0.000012015 0.000094858 2 6 0.000102356 -0.000010051 0.000146293 3 6 0.000232013 0.000002768 0.000214855 4 6 0.000230957 -0.000002568 0.000214426 5 6 0.000102987 0.000010120 0.000146495 6 6 -0.000086221 -0.000012000 0.000095150 7 1 -0.000021294 -0.000002503 0.000010915 8 1 0.000009337 -0.000000195 0.000013426 9 1 0.000023679 -0.000000327 0.000009851 10 1 0.000023482 0.000000190 0.000010056 11 1 0.000009446 0.000000214 0.000013465 12 1 -0.000021147 0.000002458 0.000010889 13 1 0.000025000 0.000000882 0.000025521 14 1 0.000025326 -0.000000816 0.000025721 15 6 -0.000030982 -0.000007487 -0.000115561 16 6 -0.000413180 -0.000020870 -0.000271545 17 6 -0.000413041 0.000020853 -0.000271469 18 6 -0.000030810 0.000007440 -0.000115471 19 1 -0.000067199 0.000016276 -0.000007467 20 1 -0.000067164 -0.000016255 -0.000007475 21 8 0.000088235 0.000017361 -0.000094266 22 8 0.000088541 -0.000017442 -0.000094081 23 8 0.000276465 -0.000000062 -0.000054587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413180 RMS 0.000116950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 125 Maximum DWI gradient std dev = 0.029531937 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27884 NET REACTION COORDINATE UP TO THIS POINT = 10.59919 # 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 2.401255 0.732670 -0.625090 2 6 0 1.930115 1.429627 0.420812 3 6 0 1.401048 0.780130 1.677806 4 6 0 1.400853 -0.780077 1.677777 5 6 0 1.930133 -1.429659 0.420918 6 6 0 2.401303 -0.732773 -0.625018 7 1 0 2.790703 1.250121 -1.499104 8 1 0 1.930913 2.517881 0.400385 9 1 0 1.994506 1.151684 2.525077 10 1 0 1.993938 -1.151801 2.525230 11 1 0 1.930976 -2.517915 0.400584 12 1 0 2.790839 -1.250284 -1.498957 13 1 0 0.386859 -1.158113 1.866148 14 1 0 0.387207 1.158402 1.866515 15 6 0 -1.601211 -1.132751 -0.328333 16 6 0 -0.977869 -0.668506 -1.596411 17 6 0 -0.977828 0.668500 -1.596406 18 6 0 -1.601152 1.132774 -0.328328 19 1 0 -0.604362 -1.360626 -2.338695 20 1 0 -0.604284 1.360603 -2.338686 21 8 0 -1.793739 -2.244639 0.077000 22 8 0 -1.793639 2.244672 0.076999 23 8 0 -1.963058 0.000020 0.402669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342250 0.000000 3 C 2.511174 1.510560 0.000000 4 C 2.931280 2.596704 1.560208 0.000000 5 C 2.447806 2.859286 2.596703 1.510559 0.000000 6 C 1.465443 2.447806 2.931277 2.511176 1.342249 7 H 1.087808 2.111613 3.499255 4.018203 3.407093 8 H 2.111824 1.088446 2.220887 3.576202 3.947594 9 H 3.203837 2.123519 1.099143 2.191357 3.330910 10 H 3.693461 3.331129 2.191348 1.099139 2.123537 11 H 3.440853 3.947594 3.576202 2.220885 1.088446 12 H 2.201710 3.407093 4.018199 3.499256 2.111613 13 H 3.720097 3.341711 2.195641 1.098444 2.131695 14 H 3.231986 2.131710 1.098442 2.195632 3.341921 15 C 4.425787 4.426879 4.086229 3.627842 3.622143 16 C 3.784869 4.114331 4.298638 4.048588 3.620144 17 C 3.516500 3.620030 4.048700 4.298461 4.114378 18 C 4.033288 3.622041 3.627966 4.086012 4.426896 19 H 4.043769 4.671613 4.973609 4.526584 3.747518 20 H 3.516245 3.747369 4.526645 4.973435 4.671643 21 O 5.191847 5.242664 4.681717 3.861715 3.827492 22 O 4.514002 3.827382 3.861799 4.681493 5.242659 23 O 4.543159 4.147397 3.681271 3.681079 4.147439 6 7 8 9 10 6 C 0.000000 7 H 2.201710 0.000000 8 H 3.440854 2.440187 0.000000 9 H 3.693205 4.103371 2.526827 0.000000 10 H 3.203997 4.753875 4.240932 2.303485 0.000000 11 H 2.111824 4.306511 5.035796 4.240692 2.526728 12 H 1.087807 2.500406 4.306512 4.753572 4.103515 13 H 3.231843 4.785706 4.247999 2.890308 1.736989 14 H 3.720332 4.136738 2.526015 1.736998 2.890074 15 C 4.033376 5.132025 5.131671 5.127356 4.590019 16 C 3.516609 4.229980 4.754079 5.397664 5.104227 17 C 3.784929 3.814391 3.983486 5.104396 5.397478 18 C 4.425827 4.546743 3.863293 4.590321 5.127061 19 H 3.516378 4.364331 5.382658 6.059876 5.518382 20 H 4.043815 3.499005 3.907561 5.518474 6.059754 21 O 4.514084 5.976166 6.054685 5.646140 4.640541 22 O 5.191874 4.948679 3.748535 4.640879 5.645848 23 O 4.543213 5.270459 4.637094 4.636083 4.635706 11 12 13 14 15 11 H 0.000000 12 H 2.440186 0.000000 13 H 2.526112 4.136611 0.000000 14 H 4.248233 4.785982 2.316515 0.000000 15 C 3.863463 4.546898 2.961218 3.744402 0.000000 16 C 3.983677 3.814594 3.753866 4.146430 1.487313 17 C 4.754193 4.230140 4.145861 3.754350 2.289349 18 C 5.131742 5.132147 3.743805 2.961683 2.265525 19 H 3.907801 3.499247 4.324839 5.001250 2.255479 20 H 5.382755 4.364487 5.000692 4.325235 3.354429 21 O 3.748719 4.948812 3.022680 4.420359 1.199024 22 O 6.054725 5.976270 4.419793 3.022985 3.407097 23 O 4.637187 5.270577 3.000858 3.001406 1.395875 16 17 18 19 20 16 C 0.000000 17 C 1.337005 0.000000 18 C 2.289350 1.487314 0.000000 19 H 1.081445 2.192675 3.354431 0.000000 20 H 2.192675 1.081445 2.255480 2.721230 0.000000 21 O 2.439292 3.457221 3.407096 2.834021 4.499791 22 O 3.457222 2.439293 1.199024 4.499792 2.834021 23 O 2.326767 2.326767 1.395875 3.348506 3.348505 21 22 23 21 O 0.000000 22 O 4.489311 0.000000 23 O 2.274472 2.274473 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0727210 0.6832398 0.5761743 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 770.1387223076 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= 1.01D-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= -0.000173 0.000000 0.000219 Rot= 1.000000 0.000000 -0.000055 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) = -612.708963364 A.U. after 10 cycles NFock= 10 Conv=0.77D-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= 2.48D-01 1.53D-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= 5.80D-02 5.25D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.82D-04 3.10D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.26D-07 9.40D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.79D-10 4.71D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.07D-12 1.12D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.12D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 -0.000092773 0.000011091 0.000088233 2 6 0.000072591 -0.000009537 0.000129765 3 6 0.000190938 0.000002911 0.000192388 4 6 0.000189213 -0.000002573 0.000191685 5 6 0.000073618 0.000009654 0.000130062 6 6 -0.000091851 -0.000011066 0.000088699 7 1 -0.000020597 -0.000002471 0.000010752 8 1 0.000006701 -0.000000123 0.000012073 9 1 0.000019696 -0.000000518 0.000008098 10 1 0.000019393 0.000000285 0.000008459 11 1 0.000006880 0.000000151 0.000012134 12 1 -0.000020354 0.000002393 0.000010701 13 1 0.000021825 0.000001096 0.000022902 14 1 0.000022391 -0.000000999 0.000023220 15 6 -0.000011932 -0.000008747 -0.000105905 16 6 -0.000379560 -0.000022711 -0.000244026 17 6 -0.000379345 0.000022683 -0.000243908 18 6 -0.000011673 0.000008677 -0.000105771 19 1 -0.000064735 0.000017926 -0.000001503 20 1 -0.000064678 -0.000017888 -0.000001520 21 8 0.000109955 0.000019575 -0.000084699 22 8 0.000110423 -0.000019704 -0.000084416 23 8 0.000293875 -0.000000100 -0.000057423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379560 RMS 0.000107469 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 = 0.000000033 at pt 127 Maximum DWI gradient std dev = 0.035455724 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27882 NET REACTION COORDINATE UP TO THIS POINT = 10.87800 # 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 2.396853 0.732735 -0.621620 2 6 0 1.932674 1.429673 0.427313 3 6 0 1.409325 0.780140 1.686684 4 6 0 1.409019 -0.780078 1.686612 5 6 0 1.932752 -1.429700 0.427449 6 6 0 2.396960 -0.732836 -0.621520 7 1 0 2.781441 1.250153 -1.497801 8 1 0 1.933958 2.517932 0.407128 9 1 0 2.006060 1.151849 2.531583 10 1 0 2.005135 -1.152081 2.531812 11 1 0 1.934151 -2.517961 0.407388 12 1 0 2.781716 -1.250317 -1.497590 13 1 0 0.395444 -1.157650 1.878402 14 1 0 0.395998 1.158072 1.879057 15 6 0 -1.601580 -1.132759 -0.332672 16 6 0 -0.994738 -0.668470 -1.608876 17 6 0 -0.994683 0.668461 -1.608863 18 6 0 -1.601505 1.132778 -0.332657 19 1 0 -0.631035 -1.360642 -2.356042 20 1 0 -0.630932 1.360618 -2.356019 21 8 0 -1.789670 -2.244649 0.074623 22 8 0 -1.789550 2.244676 0.074635 23 8 0 -1.953437 0.000016 0.403091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342180 0.000000 3 C 2.511120 1.510563 0.000000 4 C 2.931272 2.596738 1.560218 0.000000 5 C 2.447869 2.859374 2.596736 1.510562 0.000000 6 C 1.465571 2.447869 2.931267 2.511123 1.342180 7 H 1.087807 2.111563 3.499223 4.018192 3.407121 8 H 2.111758 1.088447 2.220907 3.576243 3.947685 9 H 3.204850 2.123800 1.099143 2.191524 3.331238 10 H 3.694605 3.331609 2.191508 1.099137 2.123829 11 H 3.440927 3.947685 3.576242 2.220904 1.088447 12 H 2.201803 3.407121 4.018185 3.499224 2.111562 13 H 3.718777 3.341103 2.195390 1.098489 2.131335 14 H 3.230745 2.131360 1.098486 2.195375 3.341458 15 C 4.421654 4.431093 4.099088 3.642197 3.627321 16 C 3.800123 4.137391 4.328822 4.080532 3.646408 17 C 3.532888 3.646214 4.080729 4.328534 4.137478 18 C 4.028697 3.627137 3.642415 4.098747 4.431144 19 H 4.069221 4.701652 5.008957 4.565296 3.784918 20 H 3.545400 3.784677 4.565419 5.008678 4.701707 21 O 5.184259 5.242221 4.688460 3.869766 3.826886 22 O 4.505186 3.826690 3.869931 4.688118 5.242237 23 O 4.529010 4.140817 3.682984 3.682674 4.140912 6 7 8 9 10 6 C 0.000000 7 H 2.201804 0.000000 8 H 3.440927 2.440132 0.000000 9 H 3.694172 4.104488 2.526795 0.000000 10 H 3.205120 4.755119 4.241267 2.303930 0.000000 11 H 2.111756 4.306545 5.035893 4.240859 2.526627 12 H 1.087806 2.500470 4.306547 4.754607 4.104730 13 H 3.230502 4.784270 4.247537 2.890418 1.737262 14 H 3.719176 4.135455 2.526087 1.737276 2.890020 15 C 4.028858 5.123150 5.135648 5.141834 4.605869 16 C 3.533076 4.237095 4.774378 5.427868 5.135991 17 C 3.800227 3.822278 4.007705 5.136284 5.427565 18 C 4.421729 4.536690 3.868518 4.606383 5.141363 19 H 3.545626 4.381532 5.409033 6.095553 5.557338 20 H 4.069296 3.520374 3.943732 5.557515 6.095358 21 O 4.505338 5.964999 6.054597 5.655123 4.651024 22 O 5.184311 4.935138 3.748297 4.651615 5.654671 23 O 4.529113 5.253123 4.631604 4.640562 4.639943 11 12 13 14 15 11 H 0.000000 12 H 2.440129 0.000000 13 H 2.526252 4.135239 0.000000 14 H 4.247934 4.784739 2.315722 0.000000 15 C 3.868832 4.536974 2.979525 3.758985 0.000000 16 C 4.008032 3.822634 3.785896 4.175653 1.487454 17 C 4.774580 4.237367 4.174703 3.786726 2.289406 18 C 5.135798 5.123362 3.758011 2.980325 2.265538 19 H 3.944123 3.520793 4.361809 5.033367 2.255640 20 H 5.409200 4.381786 5.032439 4.362508 3.354552 21 O 3.748636 4.935395 3.034783 4.428503 1.198985 22 O 6.054699 5.965177 4.427594 3.035336 3.407096 23 O 4.631799 5.253341 3.005657 3.006562 1.395827 16 17 18 19 20 16 C 0.000000 17 C 1.336930 0.000000 18 C 2.289409 1.487456 0.000000 19 H 1.081499 2.192664 3.354556 0.000000 20 H 2.192664 1.081498 2.255641 2.721260 0.000000 21 O 2.439350 3.457215 3.407095 2.834084 4.499849 22 O 3.457217 2.439351 1.198985 4.499852 2.834084 23 O 2.326798 2.326798 1.395826 3.348575 3.348574 21 22 23 21 O 0.000000 22 O 4.489325 0.000000 23 O 2.274474 2.274476 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0707737 0.6811847 0.5752653 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 769.5707836448 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= 1.01D-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= -0.000254 0.000000 0.000205 Rot= 1.000000 0.000000 -0.000044 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) = -612.709035017 A.U. after 10 cycles NFock= 10 Conv=0.82D-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= 2.48D-01 1.56D-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= 5.85D-02 5.25D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.84D-04 3.06D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.32D-07 9.60D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.85D-10 4.62D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.07D-12 1.11D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.11D-15 3.69D-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 -0.000099079 0.000010138 0.000081215 2 6 0.000046262 -0.000008973 0.000115108 3 6 0.000155710 0.000003194 0.000172900 4 6 0.000152742 -0.000002607 0.000171686 5 6 0.000048018 0.000009171 0.000115570 6 6 -0.000097498 -0.000010097 0.000081997 7 1 -0.000019990 -0.000002413 0.000010358 8 1 0.000004429 -0.000000050 0.000010907 9 1 0.000016289 -0.000000718 0.000006504 10 1 0.000015795 0.000000301 0.000007160 11 1 0.000004737 0.000000092 0.000011008 12 1 -0.000019569 0.000002273 0.000010257 13 1 0.000018732 0.000001514 0.000019855 14 1 0.000019744 -0.000001362 0.000020387 15 6 0.000004784 -0.000010132 -0.000096963 16 6 -0.000350547 -0.000024738 -0.000218597 17 6 -0.000350198 0.000024697 -0.000218400 18 6 0.000005193 0.000010024 -0.000096750 19 1 -0.000062585 0.000019565 0.000004113 20 1 -0.000062489 -0.000019496 0.000004078 21 8 0.000129153 0.000021684 -0.000076262 22 8 0.000129889 -0.000021896 -0.000075804 23 8 0.000310479 -0.000000169 -0.000060326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350547 RMS 0.000100032 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.041804973 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27880 NET REACTION COORDINATE UP TO THIS POINT = 11.15680 # 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 2.391735 0.732795 -0.618200 2 6 0 1.934222 1.429716 0.433589 3 6 0 1.416591 0.780151 1.695308 4 6 0 1.416075 -0.780073 1.695156 5 6 0 1.934416 -1.429733 0.433781 6 6 0 2.391954 -0.732892 -0.618049 7 1 0 2.771549 1.250181 -1.496479 8 1 0 1.935871 2.517978 0.413582 9 1 0 2.016711 1.151939 2.537776 10 1 0 2.015107 -1.152392 2.538149 11 1 0 1.936308 -2.517998 0.413957 12 1 0 2.772087 -1.250345 -1.496149 13 1 0 0.402909 -1.157150 1.890249 14 1 0 0.403858 1.157826 1.891453 15 6 0 -1.601145 -1.132770 -0.336875 16 6 0 -1.011543 -0.668438 -1.621268 17 6 0 -1.011464 0.668426 -1.621241 18 6 0 -1.601042 1.132781 -0.336842 19 1 0 -0.658139 -1.360663 -2.373383 20 1 0 -0.657991 1.360638 -2.373335 21 8 0 -1.784603 -2.244659 0.072421 22 8 0 -1.784447 2.244677 0.072458 23 8 0 -1.942520 0.000010 0.403710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342116 0.000000 3 C 2.511069 1.510567 0.000000 4 C 2.931263 2.596767 1.560224 0.000000 5 C 2.447925 2.859449 2.596763 1.510564 0.000000 6 C 1.465688 2.447925 2.931254 2.511072 1.342116 7 H 1.087805 2.111518 3.499191 4.018181 3.407145 8 H 2.111697 1.088447 2.220926 3.576278 3.947763 9 H 3.205699 2.124045 1.099147 2.191677 3.331456 10 H 3.695716 3.332116 2.191649 1.099135 2.124098 11 H 3.440991 3.947764 3.576276 2.220923 1.088447 12 H 2.201887 3.407144 4.018168 3.499193 2.111517 13 H 3.717477 3.340457 2.195151 1.098523 2.130989 14 H 3.229654 2.131034 1.098517 2.195124 3.341090 15 C 4.416171 4.433821 4.110446 3.654745 3.630743 16 C 3.814696 4.159594 4.358202 4.111504 3.671713 17 C 3.548520 3.671370 4.111865 4.357704 4.159760 18 C 4.022613 3.630404 3.655146 4.109869 4.433938 19 H 4.094504 4.731347 5.043990 4.603527 3.821817 20 H 3.574285 3.821408 4.603771 5.043512 4.731453 21 O 5.175325 5.240337 4.693706 3.875902 3.824368 22 O 4.494807 3.824013 3.876225 4.693144 5.240399 23 O 4.512986 4.132080 3.682455 3.681918 4.132276 6 7 8 9 10 6 C 0.000000 7 H 2.201888 0.000000 8 H 3.440993 2.440082 0.000000 9 H 3.694946 4.105441 2.526815 0.000000 10 H 3.206178 4.756341 4.241659 2.304332 0.000000 11 H 2.111694 4.306572 5.035976 4.240933 2.526516 12 H 1.087804 2.500526 4.306575 4.755430 4.105870 13 H 3.229219 4.782847 4.247008 2.890595 1.737521 14 H 3.718191 4.134316 2.526099 1.737545 2.889887 15 C 4.022910 5.113080 5.138251 5.154842 4.619895 16 C 3.548859 4.243637 4.793862 5.457266 5.166776 17 C 3.814884 3.829515 4.030897 5.167306 5.456742 18 C 4.416314 4.525273 3.871907 4.620815 5.154039 19 H 3.574684 4.398662 5.435064 6.130863 5.595781 20 H 4.094638 3.541584 3.979254 5.596123 6.130534 21 O 4.495088 5.952636 6.053183 5.662583 4.659469 22 O 5.175427 4.920130 3.745908 4.660544 5.661830 23 O 4.513181 5.234127 4.624086 4.642918 4.641839 11 12 13 14 15 11 H 0.000000 12 H 2.440077 0.000000 13 H 2.526393 4.133930 0.000000 14 H 4.247715 4.783685 2.314977 0.000000 15 C 3.872491 4.525804 2.996149 3.772574 0.000000 16 C 4.031482 3.830160 3.817102 4.204499 1.487581 17 C 4.794235 4.244124 4.202826 3.818595 2.289459 18 C 5.138554 5.113467 3.770880 2.997591 2.265550 19 H 3.979931 3.542338 4.398387 5.065516 2.255784 20 H 5.435366 4.399105 5.063883 4.399667 3.354667 21 O 3.746538 4.920620 3.045059 4.435667 1.198949 22 O 6.053405 5.952958 4.434108 3.046090 3.407095 23 O 4.624477 5.234536 3.008298 3.009885 1.395777 16 17 18 19 20 16 C 0.000000 17 C 1.336864 0.000000 18 C 2.289465 1.487585 0.000000 19 H 1.081549 2.192660 3.354673 0.000000 20 H 2.192659 1.081548 2.255786 2.721301 0.000000 21 O 2.439401 3.457210 3.407094 2.834137 4.499905 22 O 3.457214 2.439403 1.198948 4.499909 2.834137 23 O 2.326817 2.326816 1.395777 3.348629 3.348627 21 22 23 21 O 0.000000 22 O 4.489335 0.000000 23 O 2.274473 2.274476 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0689544 0.6796167 0.5746650 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 769.1084303908 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= 1.01D-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= -0.000336 0.000001 0.000189 Rot= 1.000000 0.000000 -0.000041 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) = -612.709101086 A.U. after 10 cycles NFock= 10 Conv=0.90D-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= 2.48D-01 1.58D-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= 5.88D-02 5.25D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.84D-04 3.01D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.37D-07 9.68D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.91D-10 4.50D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-12 1.11D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.11D-15 3.77D-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 -0.000105765 0.000009398 0.000073202 2 6 0.000023011 -0.000008488 0.000101410 3 6 0.000125969 0.000003621 0.000155298 4 6 0.000120612 -0.000002562 0.000153105 5 6 0.000026173 0.000008831 0.000102173 6 6 -0.000102918 -0.000009327 0.000074581 7 1 -0.000019557 -0.000002370 0.000009800 8 1 0.000002432 0.000000020 0.000009778 9 1 0.000013415 -0.000000963 0.000004929 10 1 0.000012566 0.000000189 0.000006164 11 1 0.000002988 0.000000047 0.000009954 12 1 -0.000018796 0.000002110 0.000009601 13 1 0.000015442 0.000001759 0.000016836 14 1 0.000017304 -0.000001500 0.000017777 15 6 0.000019979 -0.000011252 -0.000088006 16 6 -0.000324280 -0.000026709 -0.000194490 17 6 -0.000323696 0.000026660 -0.000194156 18 6 0.000020673 0.000011075 -0.000087645 19 1 -0.000060432 0.000021166 0.000009398 20 1 -0.000060265 -0.000021035 0.000009329 21 8 0.000144978 0.000023520 -0.000068323 22 8 0.000146172 -0.000023886 -0.000067539 23 8 0.000323996 -0.000000304 -0.000063176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324280 RMS 0.000093954 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 = 0.000000039 at pt 35 Maximum DWI gradient std dev = 0.048501384 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27879 NET REACTION COORDINATE UP TO THIS POINT = 11.43559 # 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 2.385826 0.732851 -0.614944 2 6 0 1.934718 1.429756 0.439544 3 6 0 1.422882 0.780166 1.703617 4 6 0 1.421945 -0.780061 1.703306 5 6 0 1.935141 -1.429757 0.439846 6 6 0 2.386268 -0.732941 -0.614693 7 1 0 2.760911 1.250204 -1.495271 8 1 0 1.936600 2.518020 0.419655 9 1 0 2.026593 1.151907 2.543545 10 1 0 2.023637 -1.152801 2.544210 11 1 0 1.937526 -2.518025 0.420253 12 1 0 2.761975 -1.250370 -1.494707 13 1 0 0.409121 -1.156540 1.901436 14 1 0 0.410860 1.157720 1.903731 15 6 0 -1.599896 -1.132783 -0.340881 16 6 0 -1.028191 -0.668412 -1.633455 17 6 0 -1.028065 0.668394 -1.633402 18 6 0 -1.599740 1.132780 -0.340812 19 1 0 -0.685524 -1.360686 -2.390544 20 1 0 -0.685291 1.360662 -2.390447 21 8 0 -1.778564 -2.244671 0.070436 22 8 0 -1.778343 2.244672 0.070519 23 8 0 -1.930336 -0.000001 0.404550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342059 0.000000 3 C 2.511021 1.510570 0.000000 4 C 2.931254 2.596790 1.560227 0.000000 5 C 2.447973 2.859513 2.596784 1.510565 0.000000 6 C 1.465792 2.447973 2.931240 2.511027 1.342058 7 H 1.087804 2.111479 3.499163 4.018171 3.407164 8 H 2.111641 1.088447 2.220945 3.576306 3.947829 9 H 3.206355 2.124256 1.099153 2.191825 3.331501 10 H 3.696907 3.332736 2.191772 1.099130 2.124355 11 H 3.441047 3.947830 3.576304 2.220938 1.088447 12 H 2.201962 3.407163 4.018149 3.499165 2.111476 13 H 3.716091 3.339686 2.194921 1.098547 2.130641 14 H 3.228735 2.130725 1.098536 2.194871 3.340872 15 C 4.409272 4.434993 4.120259 3.665329 3.632384 16 C 3.828370 4.180726 4.386592 4.141209 3.695884 17 C 3.563153 3.695248 4.141900 4.385680 4.181051 18 C 4.014950 3.631741 3.666098 4.119218 4.435246 19 H 4.119325 4.760424 5.078463 4.640923 3.857948 20 H 3.602543 3.857210 4.641414 5.077593 4.760636 21 O 5.165029 5.236995 4.697466 3.880027 3.819968 22 O 4.482829 3.819304 3.880674 4.696471 5.237155 23 O 4.495074 4.121173 3.679716 3.678729 4.121572 6 7 8 9 10 6 C 0.000000 7 H 2.201963 0.000000 8 H 3.441050 2.440038 0.000000 9 H 3.695468 4.106206 2.526910 0.000000 10 H 3.207249 4.757669 4.242197 2.304710 0.000000 11 H 2.111636 4.306594 5.036045 4.240837 2.526350 12 H 1.087802 2.500574 4.306598 4.755965 4.107008 13 H 3.227918 4.781313 4.246323 2.890925 1.737767 14 H 3.717431 4.133341 2.526021 1.737812 2.889597 15 C 4.015514 5.101753 5.139414 5.166347 4.631862 16 C 3.563787 4.249409 4.812338 5.485672 5.196265 17 C 3.828731 3.835873 4.052825 5.197269 5.484713 18 C 4.409557 4.512410 3.873358 4.633592 5.164891 19 H 3.603279 4.415447 5.460504 6.165545 5.633344 20 H 4.119582 3.562282 4.013783 5.634019 6.164951 21 O 4.483365 5.939059 6.050423 5.668530 4.665669 22 O 5.165238 4.903620 3.741312 4.667712 5.667188 23 O 4.495456 5.213456 4.614526 4.643218 4.641227 11 12 13 14 15 11 H 0.000000 12 H 2.440029 0.000000 13 H 2.526572 4.132616 0.000000 14 H 4.247648 4.782888 2.314262 0.000000 15 C 3.874477 4.513431 3.010764 3.785212 0.000000 16 C 4.053920 3.837094 3.847024 4.232885 1.487694 17 C 4.813055 4.250329 4.229772 3.849838 2.289507 18 C 5.140024 5.102493 3.782088 3.013488 2.265563 19 H 4.015023 3.563698 4.434075 5.097570 2.255911 20 H 5.461082 4.416275 5.094537 4.436518 3.354771 21 O 3.742515 4.904570 3.053286 4.441938 1.198916 22 O 6.050890 5.939674 4.439088 3.055281 3.407095 23 O 4.615305 5.214247 3.008539 3.011488 1.395726 16 17 18 19 20 16 C 0.000000 17 C 1.336807 0.000000 18 C 2.289517 1.487701 0.000000 19 H 1.081595 2.192661 3.354782 0.000000 20 H 2.192660 1.081594 2.255914 2.721348 0.000000 21 O 2.439446 3.457205 3.407093 2.834182 4.499957 22 O 3.457212 2.439449 1.198914 4.499965 2.834181 23 O 2.326822 2.326820 1.395726 3.348666 3.348663 21 22 23 21 O 0.000000 22 O 4.489343 0.000000 23 O 2.274469 2.274475 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0672791 0.6785571 0.5743863 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 768.7572855706 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= 1.01D-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= -0.000418 0.000001 0.000172 Rot= 1.000000 -0.000001 -0.000049 0.000001 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) = -612.709162451 A.U. after 10 cycles NFock= 10 Conv=0.98D-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= 2.48D-01 1.59D-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= 5.89D-02 5.25D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.84D-04 2.97D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.40D-07 9.68D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.94D-10 4.35D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-12 1.10D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.09D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 -0.000112953 0.000008885 0.000064193 2 6 0.000002244 -0.000007980 0.000088581 3 6 0.000101962 0.000004224 0.000139472 4 6 0.000091796 -0.000002222 0.000135332 5 6 0.000008257 0.000008600 0.000089931 6 6 -0.000107551 -0.000008758 0.000066757 7 1 -0.000019423 -0.000002389 0.000009177 8 1 0.000000564 0.000000084 0.000008627 9 1 0.000011121 -0.000001377 0.000003139 10 1 0.000009581 -0.000000118 0.000005557 11 1 0.000001617 0.000000031 0.000008949 12 1 -0.000017979 0.000001884 0.000008770 13 1 0.000011993 0.000001677 0.000014322 14 1 0.000015574 -0.000001193 0.000016107 15 6 0.000033764 -0.000012071 -0.000079152 16 6 -0.000300918 -0.000028272 -0.000172246 17 6 -0.000299912 0.000028221 -0.000171673 18 6 0.000035015 0.000011756 -0.000078509 19 1 -0.000058351 0.000022669 0.000014210 20 1 -0.000058043 -0.000022408 0.000014070 21 8 0.000157599 0.000025005 -0.000060687 22 8 0.000159628 -0.000025673 -0.000059271 23 8 0.000334416 -0.000000574 -0.000065655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334416 RMS 0.000089070 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 = 0.000000037 at pt 39 Maximum DWI gradient std dev = 0.055265026 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27878 NET REACTION COORDINATE UP TO THIS POINT = 11.71437 # 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 2.379051 0.732904 -0.611983 2 6 0 1.934105 1.429798 0.445063 3 6 0 1.428345 0.780194 1.711577 4 6 0 1.426534 -0.780033 1.710937 5 6 0 1.935005 -1.429766 0.445588 6 6 0 2.379960 -0.732981 -0.611525 7 1 0 2.749360 1.250224 -1.494349 8 1 0 1.936024 2.518062 0.425203 9 1 0 2.036130 1.151620 2.548718 10 1 0 2.030370 -1.153438 2.549996 11 1 0 1.937968 -2.518037 0.426260 12 1 0 2.751518 -1.250391 -1.493307 13 1 0 0.413876 -1.155683 1.911582 14 1 0 0.417263 1.157903 1.916139 15 6 0 -1.597856 -1.132804 -0.344631 16 6 0 -1.044600 -0.668393 -1.645306 17 6 0 -1.044382 0.668366 -1.645201 18 6 0 -1.597598 1.132773 -0.344492 19 1 0 -0.713049 -1.360704 -2.407354 20 1 0 -0.712651 1.360688 -2.407159 21 8 0 -1.771621 -2.244690 0.068702 22 8 0 -1.771280 2.244655 0.068876 23 8 0 -1.916966 -0.000025 0.405626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342008 0.000000 3 C 2.510978 1.510575 0.000000 4 C 2.931250 2.596810 1.560229 0.000000 5 C 2.448014 2.859564 2.596797 1.510564 0.000000 6 C 1.465886 2.448015 2.931224 2.510989 1.342006 7 H 1.087804 2.111447 3.499139 4.018168 3.407180 8 H 2.111591 1.088447 2.220964 3.576328 3.947880 9 H 3.206704 2.124420 1.099166 2.191979 3.331207 10 H 3.698374 3.333634 2.191874 1.099121 2.124614 11 H 3.441094 3.947882 3.576323 2.220950 1.088447 12 H 2.202027 3.407177 4.018127 3.499143 2.111440 13 H 3.714439 3.338635 2.194715 1.098566 2.130280 14 H 3.228101 2.130446 1.098544 2.194615 3.340972 15 C 4.400925 4.434557 4.128613 3.673792 3.632319 16 C 3.840934 4.200562 4.413901 4.169333 3.718813 17 C 3.576535 3.717575 4.170713 4.412137 4.201227 18 C 4.005644 3.631053 3.675332 4.126620 4.435100 19 H 4.143385 4.788591 5.112202 4.677106 3.893101 20 H 3.629792 3.891691 4.678122 5.110530 4.789037 21 O 5.153395 5.232200 4.699867 3.882056 3.813820 22 O 4.469251 3.812530 3.883389 4.697991 5.232574 23 O 4.475320 4.108126 3.674964 3.673043 4.108946 6 7 8 9 10 6 C 0.000000 7 H 2.202030 0.000000 8 H 3.441099 2.440002 0.000000 9 H 3.695549 4.106679 2.527153 0.000000 10 H 3.208459 4.759334 4.243060 2.305065 0.000000 11 H 2.111582 4.306610 5.036100 4.240384 2.526049 12 H 1.087800 2.500616 4.306617 4.755986 4.108254 13 H 3.226488 4.779460 4.245311 2.891592 1.737996 14 H 3.717083 4.132630 2.525779 1.738082 2.888977 15 C 4.006758 5.089102 5.139045 5.176478 4.641478 16 C 3.577776 4.254175 4.829557 5.513001 5.224104 17 C 3.841663 3.841067 4.073177 5.226093 5.511148 18 C 4.401512 4.498001 3.872718 4.644890 5.173681 19 H 3.631217 4.431568 5.485052 6.199388 5.669623 20 H 4.143910 3.582030 4.046884 5.670999 6.198256 21 O 4.470302 5.924257 6.046283 5.673128 4.669346 22 O 5.153838 4.885565 3.734411 4.673405 5.670585 23 O 4.476091 5.191111 4.602900 4.641778 4.637903 11 12 13 14 15 11 H 0.000000 12 H 2.439985 0.000000 13 H 2.526865 4.131199 0.000000 14 H 4.247920 4.782567 2.313594 0.000000 15 C 3.874945 4.500038 3.022927 3.797252 0.000000 16 C 4.075326 3.843480 3.875055 4.261019 1.487792 17 C 4.830997 4.256003 4.254924 3.880618 2.289548 18 C 5.140302 5.090585 3.791165 3.028324 2.265577 19 H 4.049281 3.584812 4.468243 5.129676 2.256025 20 H 5.486215 4.433207 5.123740 4.473112 3.354864 21 O 3.736793 4.887463 3.059173 4.447682 1.198886 22 O 6.047270 5.925493 4.442158 3.063189 3.407094 23 O 4.604490 5.192698 3.006040 3.011822 1.395674 16 17 18 19 20 16 C 0.000000 17 C 1.336759 0.000000 18 C 2.289568 1.487805 0.000000 19 H 1.081637 2.192667 3.354885 0.000000 20 H 2.192665 1.081635 2.256030 2.721392 0.000000 21 O 2.439486 3.457200 3.407090 2.834230 4.500006 22 O 3.457214 2.439493 1.198883 4.500020 2.834227 23 O 2.326814 2.326810 1.395674 3.348690 3.348683 21 22 23 21 O 0.000000 22 O 4.489344 0.000000 23 O 2.274458 2.274470 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0657617 0.6780100 0.5744303 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 768.5192082809 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= -0.000496 0.000002 0.000156 Rot= 1.000000 -0.000002 -0.000069 0.000002 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) = -612.709220101 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=274641718. 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= 2.48D-01 1.61D-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= 5.88D-02 5.25D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.83D-04 2.96D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.41D-07 9.63D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.95D-10 4.19D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-12 1.08D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.08D-15 3.85D-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 -0.000121527 0.000008468 0.000054422 2 6 -0.000017138 -0.000007246 0.000077139 3 6 0.000085198 0.000005244 0.000126770 4 6 0.000064888 -0.000001302 0.000118490 5 6 -0.000005047 0.000008449 0.000079688 6 6 -0.000110752 -0.000008283 0.000059535 7 1 -0.000019874 -0.000002559 0.000008654 8 1 -0.000001385 0.000000153 0.000007458 9 1 0.000009551 -0.000002284 0.000000583 10 1 0.000006592 -0.000000738 0.000005546 11 1 0.000000718 0.000000100 0.000008076 12 1 -0.000016989 0.000001547 0.000007797 13 1 0.000008314 0.000001645 0.000011970 14 1 0.000015534 -0.000000682 0.000015535 15 6 0.000045534 -0.000013166 -0.000071297 16 6 -0.000281594 -0.000029136 -0.000152886 17 6 -0.000279755 0.000029120 -0.000151828 18 6 0.000047936 0.000012278 -0.000070170 19 1 -0.000056590 0.000024044 0.000018427 20 1 -0.000055998 -0.000023498 0.000018127 21 8 0.000167851 0.000026164 -0.000053771 22 8 0.000171422 -0.000027252 -0.000051013 23 8 0.000343111 -0.000001065 -0.000067252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343111 RMS 0.000085559 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 = 0.000000035 at pt 47 Maximum DWI gradient std dev = 0.061601499 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27878 NET REACTION COORDINATE UP TO THIS POINT = 11.99315 # 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 2.371313 0.732959 -0.609455 2 6 0 1.932297 1.429850 0.450013 3 6 0 1.433336 0.780248 1.719231 4 6 0 1.429654 -0.779976 1.717893 5 6 0 1.934226 -1.429751 0.451010 6 6 0 2.373221 -0.733010 -0.608562 7 1 0 2.736591 1.250239 -1.493941 8 1 0 1.933893 2.518112 0.430028 9 1 0 2.046294 1.150785 2.553025 10 1 0 2.034537 -1.154584 2.555633 11 1 0 1.938023 -2.518028 0.432053 12 1 0 2.741098 -1.250411 -1.491888 13 1 0 0.416751 -1.154265 1.919950 14 1 0 0.423677 1.158703 1.929347 15 6 0 -1.595114 -1.132839 -0.348096 16 6 0 -1.060709 -0.668378 -1.656706 17 6 0 -1.060308 0.668342 -1.656497 18 6 0 -1.594652 1.132753 -0.347816 19 1 0 -0.740581 -1.360711 -2.423659 20 1 0 -0.739850 1.360717 -2.423269 21 8 0 -1.763914 -2.244722 0.067223 22 8 0 -1.763341 2.244615 0.067582 23 8 0 -1.902577 -0.000076 0.406930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341964 0.000000 3 C 2.510939 1.510582 0.000000 4 C 2.931253 2.596825 1.560229 0.000000 5 C 2.448050 2.859602 2.596800 1.510560 0.000000 6 C 1.465970 2.448052 2.931203 2.510959 1.341961 7 H 1.087806 2.111423 3.499120 4.018176 3.407194 8 H 2.111548 1.088447 2.220985 3.576344 3.947919 9 H 3.206477 2.124507 1.099194 2.192152 3.330194 10 H 3.700543 3.335174 2.191936 1.099101 2.124904 11 H 3.441132 3.947922 3.576333 2.220956 1.088448 12 H 2.202086 3.407189 4.018096 3.499126 2.111411 13 H 3.712118 3.336951 2.194555 1.098586 2.129885 14 H 3.228012 2.130230 1.098539 2.194352 3.341756 15 C 4.391134 4.432492 4.135850 3.679952 3.630836 16 C 3.852176 4.218876 4.440239 4.195507 3.740560 17 C 3.588383 3.738043 4.198371 4.436670 4.220286 18 C 3.994643 3.628246 3.683158 4.131841 4.433682 19 H 4.166374 4.815548 5.145207 4.711648 3.927223 20 H 3.655590 3.924398 4.713808 5.141841 4.816521 21 O 5.140484 5.225991 4.701274 3.881889 3.806272 22 O 4.454083 3.803661 3.884722 4.697542 5.226853 23 O 4.453820 4.093018 3.668699 3.664782 4.094749 6 7 8 9 10 6 C 0.000000 7 H 2.202092 0.000000 8 H 3.441144 2.439976 0.000000 9 H 3.694753 4.106621 2.527712 0.000000 10 H 3.210072 4.761839 4.244646 2.305400 0.000000 11 H 2.111531 4.306622 5.036142 4.239155 2.525449 12 H 1.087796 2.500655 4.306635 4.754978 4.109846 13 H 3.224687 4.776814 4.243576 2.892999 1.738195 14 H 3.717564 4.132414 2.525213 1.738368 2.887629 15 C 3.996923 5.075007 5.137004 5.185682 4.648278 16 C 3.590914 4.257590 4.845185 5.539373 5.249833 17 C 3.853709 3.844667 4.091512 5.253932 5.535627 18 C 4.392389 4.481861 3.869740 4.655286 5.180052 19 H 3.658463 4.446589 5.508321 6.232308 5.704132 20 H 4.167501 3.600208 4.077961 5.707027 6.230042 21 O 4.456214 5.908174 6.040694 5.676826 4.669991 22 O 5.141456 4.865853 3.725011 4.678377 5.671757 23 O 4.455431 5.167056 4.589150 4.639373 4.631488 11 12 13 14 15 11 H 0.000000 12 H 2.439944 0.000000 13 H 2.527441 4.129464 0.000000 14 H 4.248939 4.783212 2.312997 0.000000 15 C 3.874331 4.486069 3.031847 3.809650 0.000000 16 C 4.095914 3.849632 3.900185 4.289685 1.487875 17 C 4.848193 4.261384 4.277216 3.911642 2.289581 18 C 5.139668 5.078100 3.797230 3.042991 2.265592 19 H 4.082817 3.605891 4.499887 5.162519 2.256128 20 H 5.510765 4.449995 5.150380 4.509974 3.354943 21 O 3.729897 4.869765 3.062188 4.453803 1.198860 22 O 6.042823 5.910764 4.442573 3.070574 3.407094 23 O 4.592485 5.170354 3.000111 3.011972 1.395619 16 17 18 19 20 16 C 0.000000 17 C 1.336720 0.000000 18 C 2.289620 1.487901 0.000000 19 H 1.081676 2.192673 3.354985 0.000000 20 H 2.192669 1.081673 2.256138 2.721428 0.000000 21 O 2.439526 3.457197 3.407087 2.834287 4.500049 22 O 3.457223 2.439537 1.198853 4.500077 2.834281 23 O 2.326792 2.326785 1.395621 3.348701 3.348688 21 22 23 21 O 0.000000 22 O 4.489337 0.000000 23 O 2.274437 2.274463 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0644135 0.6779501 0.5747775 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 768.3898314229 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= -0.000565 0.000004 0.000141 Rot= 1.000000 -0.000003 -0.000100 0.000003 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) = -612.709275180 A.U. after 11 cycles NFock= 11 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=274641718. 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= 2.48D-01 1.62D-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= 5.84D-02 5.24D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.80D-04 2.99D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.40D-07 9.55D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.92D-10 4.01D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-12 1.06D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.08D-15 3.93D-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 -0.000133422 0.000008009 0.000043983 2 6 -0.000037473 -0.000006120 0.000067309 3 6 0.000078873 0.000007730 0.000119683 4 6 0.000036480 0.000000591 0.000102594 5 6 -0.000011999 0.000008483 0.000072451 6 6 -0.000110807 -0.000007614 0.000054404 7 1 -0.000021413 -0.000003096 0.000008463 8 1 -0.000003785 0.000000116 0.000006256 9 1 0.000008621 -0.000004593 -0.000004239 10 1 0.000002692 -0.000001827 0.000006374 11 1 0.000000599 0.000000299 0.000007516 12 1 -0.000015413 0.000000969 0.000006653 13 1 0.000003961 0.000002429 0.000008723 14 1 0.000019181 -0.000000521 0.000016119 15 6 0.000054601 -0.000013956 -0.000064882 16 6 -0.000266833 -0.000029566 -0.000137320 17 6 -0.000263170 0.000029611 -0.000135291 18 6 0.000059270 0.000012576 -0.000062627 19 1 -0.000055198 0.000025173 0.000021802 20 1 -0.000054043 -0.000024053 0.000021172 21 8 0.000176030 0.000026284 -0.000048300 22 8 0.000182689 -0.000028656 -0.000042943 23 8 0.000350558 -0.000002266 -0.000067900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350558 RMS 0.000083478 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 = 0.000000037 at pt 45 Maximum DWI gradient std dev = 0.066632127 at pt 569 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27876 NET REACTION COORDINATE UP TO THIS POINT = 12.27190 # 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 2.362414 0.733018 -0.607530 2 6 0 1.929088 1.429928 0.454222 3 6 0 1.438575 0.780350 1.726757 4 6 0 1.430843 -0.779856 1.723921 5 6 0 1.933270 -1.429699 0.456232 6 6 0 2.366502 -0.733023 -0.605703 7 1 0 2.721975 1.250244 -1.494394 8 1 0 1.929624 2.518183 0.433805 9 1 0 2.059096 1.148753 2.555977 10 1 0 2.034364 -1.156852 2.561522 11 1 0 1.938535 -2.517981 0.437908 12 1 0 2.731595 -1.250430 -1.490174 13 1 0 0.416758 -1.151578 1.924979 14 1 0 0.431377 1.160798 1.944847 15 6 0 -1.591853 -1.132903 -0.351299 16 6 0 -1.076442 -0.668367 -1.667552 17 6 0 -1.075663 0.668321 -1.667131 18 6 0 -1.590977 1.132707 -0.350728 19 1 0 -0.767924 -1.360689 -2.439308 20 1 0 -0.766509 1.360762 -2.438516 21 8 0 -1.755682 -2.244788 0.065941 22 8 0 -1.754662 2.244534 0.066677 23 8 0 -1.887471 -0.000181 0.408396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341928 0.000000 3 C 2.510898 1.510596 0.000000 4 C 2.931258 2.596830 1.560227 0.000000 5 C 2.448080 2.859630 2.596780 1.510550 0.000000 6 C 1.466048 2.448087 2.931163 2.510936 1.341922 7 H 1.087812 2.111411 3.499104 4.018193 3.407211 8 H 2.111515 1.088447 2.221017 3.576345 3.947947 9 H 3.205091 2.124461 1.099260 2.192385 3.327637 10 H 3.704337 3.338147 2.191928 1.099062 2.125302 11 H 3.441164 3.947953 3.576321 2.220958 1.088449 12 H 2.202140 3.407200 4.018035 3.499114 2.111387 13 H 3.708218 3.333833 2.194481 1.098622 2.129408 14 H 3.229013 2.130149 1.098523 2.194055 3.343999 15 C 4.379902 4.428769 4.142747 3.683459 3.628593 16 C 3.861769 4.235325 4.466030 4.219123 3.761443 17 C 3.598237 3.756156 4.225212 4.458589 4.238400 18 C 3.981834 3.623141 3.690297 4.134424 4.431414 19 H 4.187844 4.840861 5.177720 4.743883 3.960476 20 H 3.679230 3.954613 4.748555 5.170733 4.843041 21 O 5.126364 5.218413 4.702451 3.879287 3.798035 22 O 4.437291 3.792597 3.885417 4.694767 5.220401 23 O 4.430711 4.075958 3.661951 3.653725 4.079690 6 7 8 9 10 6 C 0.000000 7 H 2.202153 0.000000 8 H 3.441189 2.439967 0.000000 9 H 3.692127 4.105510 2.528975 0.000000 10 H 3.212672 4.766274 4.247827 2.305745 0.000000 11 H 2.111482 4.306633 5.036173 4.236235 2.524200 12 H 1.087792 2.500696 4.306657 4.751807 4.112314 13 H 3.221963 4.772304 4.240225 2.896024 1.738350 14 H 3.719754 4.133185 2.523982 1.738705 2.884676 15 C 3.986628 5.059167 5.132993 5.194962 4.651295 16 C 3.603550 4.258993 4.858625 5.565224 5.272646 17 C 3.865087 3.845845 4.107027 5.281303 5.557430 18 C 4.382648 4.463557 3.863893 4.666072 5.183279 19 H 3.685201 4.459735 5.529665 6.264361 5.736085 20 H 4.190334 3.615675 4.105969 5.742294 6.259684 21 O 4.441728 5.890612 6.033465 5.680575 4.666473 22 O 5.128542 4.844155 3.712631 4.684239 5.670132 23 O 4.434156 5.141125 4.573075 4.637622 4.621106 11 12 13 14 15 11 H 0.000000 12 H 2.439903 0.000000 13 H 2.528684 4.126925 0.000000 14 H 4.251564 4.785853 2.312507 0.000000 15 C 3.873619 4.472477 3.035838 3.824501 0.000000 16 C 4.116323 3.856346 3.920385 4.320739 1.487939 17 C 4.865089 4.267099 4.294485 3.944627 2.289601 18 C 5.138767 5.065798 3.798394 3.059472 2.265610 19 H 4.116142 3.627623 4.527052 5.197791 2.256219 20 H 5.534955 4.467036 5.172239 4.548492 3.355001 21 O 3.722933 4.852411 3.061148 4.462233 1.198840 22 O 6.038134 5.896191 4.438685 3.079086 3.407095 23 O 4.580230 5.148151 2.989182 3.014234 1.395560 16 17 18 19 20 16 C 0.000000 17 C 1.336688 0.000000 18 C 2.289681 1.487991 0.000000 19 H 1.081712 2.192679 3.355086 0.000000 20 H 2.192671 1.081705 2.256239 2.721451 0.000000 21 O 2.439563 3.457190 3.407082 2.834355 4.500084 22 O 3.457243 2.439585 1.198825 4.500139 2.834341 23 O 2.326758 2.326744 1.395569 3.348700 3.348676 21 22 23 21 O 0.000000 22 O 4.489322 0.000000 23 O 2.274402 2.274457 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0632464 0.6783181 0.5753830 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 768.3580618830 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= 9.99D-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= -0.000617 0.000008 0.000127 Rot= 1.000000 -0.000007 -0.000134 0.000006 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) = -612.709328971 A.U. after 11 cycles NFock= 11 Conv=0.65D-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=274641718. 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= 2.48D-01 1.63D-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= 5.75D-02 5.20D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.75D-04 3.01D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.35D-07 9.45D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.84D-10 3.83D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-12 1.02D-07. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.08D-15 3.94D-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 -0.000152223 0.000006740 0.000031221 2 6 -0.000064181 -0.000004102 0.000059579 3 6 0.000088907 0.000013910 0.000124009 4 6 -0.000001912 0.000003778 0.000087749 5 6 -0.000008840 0.000008847 0.000070422 6 6 -0.000103437 -0.000006051 0.000053312 7 1 -0.000025112 -0.000004594 0.000009231 8 1 -0.000007381 -0.000000240 0.000004856 9 1 0.000006925 -0.000010997 -0.000016188 10 1 -0.000005383 -0.000002850 0.000006824 11 1 0.000002054 0.000000998 0.000007507 12 1 -0.000012313 0.000000078 0.000005412 13 1 0.000000218 0.000006056 0.000002580 14 1 0.000032820 -0.000002147 0.000018262 15 6 0.000060331 -0.000014992 -0.000060551 16 6 -0.000256576 -0.000028983 -0.000125935 17 6 -0.000248976 0.000029293 -0.000121865 18 6 0.000069749 0.000012396 -0.000056030 19 1 -0.000054002 0.000025936 0.000024003 20 1 -0.000051713 -0.000023616 0.000022656 21 8 0.000181397 0.000025238 -0.000045404 22 8 0.000194098 -0.000030016 -0.000034585 23 8 0.000355551 -0.000004683 -0.000067063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355551 RMS 0.000082965 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 = 0.000000040 at pt 45 Maximum DWI gradient std dev = 0.070832693 at pt 570 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27859 NET REACTION COORDINATE UP TO THIS POINT = 12.55049 # 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 2.352036 0.733081 -0.606471 2 6 0 1.924037 1.430055 0.457366 3 6 0 1.445354 0.780523 1.734460 4 6 0 1.429136 -0.779604 1.728519 5 6 0 1.933031 -1.429581 0.461497 6 6 0 2.360748 -0.733011 -0.602701 7 1 0 2.704425 1.250215 -1.496280 8 1 0 1.922041 2.518289 0.435921 9 1 0 2.078236 1.144239 2.556589 10 1 0 2.026310 -1.161380 2.568423 11 1 0 1.941118 -2.517868 0.444366 12 1 0 2.724855 -1.250442 -1.487556 13 1 0 0.411935 -1.146244 1.923591 14 1 0 0.442747 1.165430 1.965418 15 6 0 -1.588424 -1.133015 -0.354292 16 6 0 -1.091481 -0.668348 -1.677620 17 6 0 -1.089943 0.668314 -1.676778 18 6 0 -1.586730 1.132615 -0.353145 19 1 0 -0.794425 -1.360607 -2.453957 20 1 0 -0.791639 1.360852 -2.452367 21 8 0 -1.747423 -2.244919 0.064723 22 8 0 -1.745558 2.244381 0.066205 23 8 0 -1.872342 -0.000390 0.409877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341903 0.000000 3 C 2.510833 1.510629 0.000000 4 C 2.931235 2.596796 1.560223 0.000000 5 C 2.448107 2.859653 2.596694 1.510537 0.000000 6 C 1.466123 2.448125 2.931050 2.510908 1.341890 7 H 1.087826 2.111417 3.499079 4.018191 3.407235 8 H 2.111503 1.088447 2.221095 3.576292 3.947968 9 H 3.201401 2.124196 1.099420 2.192762 3.321904 10 H 3.711473 3.344033 2.191801 1.099003 2.125975 11 H 3.441189 3.947981 3.576243 2.220976 1.088452 12 H 2.202196 3.407212 4.017876 3.499102 2.111371 13 H 3.700955 3.327699 2.194574 1.098715 2.128786 14 H 3.232170 2.130368 1.098507 2.193683 3.349150 15 C 4.367280 4.423291 4.150702 3.683567 3.626859 16 C 3.869002 4.249095 4.491887 4.238828 3.781926 17 C 3.605132 3.770795 4.251690 4.476413 4.255791 18 C 3.967075 3.615368 3.698053 4.133443 4.429131 19 H 4.206774 4.863500 5.209979 4.772304 3.992949 20 H 3.699206 3.980733 4.782305 5.195498 4.868362 21 O 5.111218 5.209532 4.704800 3.873743 3.790507 22 O 4.418914 3.779162 3.886886 4.688972 5.214045 23 O 4.406396 4.057207 3.656700 3.639471 4.065232 6 7 8 9 10 6 C 0.000000 7 H 2.202223 0.000000 8 H 3.441243 2.439987 0.000000 9 H 3.685784 4.102328 2.531727 0.000000 10 H 3.217356 4.774667 4.254221 2.306234 0.000000 11 H 2.111434 4.306646 5.036200 4.229813 2.521694 12 H 1.087785 2.500756 4.306693 4.744231 4.116657 13 H 3.217264 4.763827 4.233483 2.902336 1.738460 14 H 3.725325 4.135908 2.521487 1.739183 2.878425 15 C 3.977143 5.041079 5.126385 5.206103 4.648588 16 C 3.616284 4.257073 4.868575 5.591163 5.290801 17 C 3.876161 3.842971 4.118004 5.308979 5.574992 18 C 4.373262 4.442364 3.854113 4.679600 5.181894 19 H 3.711622 4.469395 5.547649 6.295395 5.763726 20 H 4.212252 3.626128 4.128672 5.776915 6.285763 21 O 4.428136 5.871256 6.024193 5.686075 4.656568 22 O 5.116058 4.819967 3.696350 4.694010 5.664565 23 O 4.413740 5.113145 4.554314 4.639571 4.605074 11 12 13 14 15 11 H 0.000000 12 H 2.439864 0.000000 13 H 2.531376 4.122667 0.000000 14 H 4.257394 4.792440 2.312257 0.000000 15 C 3.874705 4.461216 3.031562 3.845719 0.000000 16 C 4.137656 3.865148 3.931585 4.357559 1.487973 17 C 4.882452 4.274355 4.302431 3.982694 2.289593 18 C 5.138848 5.055256 3.790961 3.081490 2.265631 19 H 4.150026 3.651218 4.545787 5.238542 2.256285 20 H 5.559091 4.485024 5.184895 4.591157 3.355020 21 O 3.718059 4.837336 3.053736 4.476602 1.198827 22 O 6.034369 5.883244 4.427302 3.091896 3.407098 23 O 4.569613 5.128070 2.970225 3.022992 1.395494 16 17 18 19 20 16 C 0.000000 17 C 1.336663 0.000000 18 C 2.289754 1.488078 0.000000 19 H 1.081741 2.192683 3.355192 0.000000 20 H 2.192667 1.081727 2.256324 2.721460 0.000000 21 O 2.439589 3.457171 3.407077 2.834425 4.500094 22 O 3.457273 2.439633 1.198793 4.500201 2.834395 23 O 2.326705 2.326680 1.395521 3.348677 3.348633 21 22 23 21 O 0.000000 22 O 4.489301 0.000000 23 O 2.274345 2.274464 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0622905 0.6790071 0.5761636 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 768.4052251449 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= 9.97D-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= -0.000636 0.000016 0.000115 Rot= 1.000000 -0.000014 -0.000159 0.000012 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) = -612.709383633 A.U. after 11 cycles NFock= 11 Conv=0.77D-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=274641718. 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= 2.48D-01 1.64D-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= 5.59D-02 4.91D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.67D-04 3.02D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.24D-07 9.34D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.67D-10 3.65D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.86D-13 1.00D-07. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-15 4.07D-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 -0.000185020 0.000001633 0.000011957 2 6 -0.000108553 0.000000281 0.000057596 3 6 0.000126421 0.000029764 0.000155844 4 6 -0.000067175 0.000006352 0.000079932 5 6 0.000010868 0.000008841 0.000081136 6 6 -0.000080196 -0.000000577 0.000058571 7 1 -0.000033167 -0.000008554 0.000012250 8 1 -0.000013665 -0.000002206 0.000002927 9 1 -0.000003192 -0.000030014 -0.000050691 10 1 -0.000028860 0.000001096 -0.000002819 11 1 0.000006606 0.000003482 0.000008596 12 1 -0.000006249 -0.000000609 0.000004916 13 1 0.000008480 0.000019867 -0.000011288 14 1 0.000075734 -0.000011785 0.000021388 15 6 0.000061026 -0.000015543 -0.000058577 16 6 -0.000250203 -0.000025981 -0.000120760 17 6 -0.000234481 0.000027073 -0.000112615 18 6 0.000079828 0.000010870 -0.000049366 19 1 -0.000052343 0.000025479 0.000023276 20 1 -0.000047951 -0.000020956 0.000020644 21 8 0.000181735 0.000021547 -0.000046257 22 8 0.000205844 -0.000030814 -0.000024564 23 8 0.000354515 -0.000009246 -0.000062098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354515 RMS 0.000085976 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 = 0.000000044 at pt 47 Maximum DWI gradient std dev = 0.105842003 at pt 110 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27785 NET REACTION COORDINATE UP TO THIS POINT = 12.82834 # 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 2.340191 0.733122 -0.606566 2 6 0 1.916773 1.430232 0.459010 3 6 0 1.455161 0.780712 1.742461 4 6 0 1.423552 -0.779117 1.730952 5 6 0 1.934728 -1.429379 0.466994 6 6 0 2.357431 -0.732960 -0.599284 7 1 0 2.683209 1.250087 -1.500161 8 1 0 1.909889 2.518409 0.435625 9 1 0 2.107701 1.135637 2.553444 10 1 0 2.006417 -1.169248 2.576985 11 1 0 1.947815 -2.517656 0.451939 12 1 0 2.723508 -1.250404 -1.483314 13 1 0 0.400311 -1.136626 1.912137 14 1 0 0.460643 1.173763 1.993859 15 6 0 -1.585461 -1.133181 -0.357070 16 6 0 -1.104811 -0.668295 -1.686305 17 6 0 -1.101953 0.668344 -1.684742 18 6 0 -1.582361 1.132469 -0.354931 19 1 0 -0.818131 -1.360413 -2.466677 20 1 0 -0.812964 1.361036 -2.463722 21 8 0 -1.740140 -2.245138 0.063411 22 8 0 -1.736898 2.244135 0.066172 23 8 0 -1.858787 -0.000747 0.411084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341901 0.000000 3 C 2.510671 1.510697 0.000000 4 C 2.931055 2.596598 1.560192 0.000000 5 C 2.448131 2.859679 2.596402 1.510540 0.000000 6 C 1.466202 2.448176 2.930710 2.510829 1.341875 7 H 1.087854 2.111452 3.499001 4.018021 3.407267 8 H 2.111533 1.088451 2.221303 3.576041 3.947991 9 H 3.194015 2.123650 1.099761 2.193362 3.310967 10 H 3.723629 3.354272 2.191496 1.098956 2.127173 11 H 3.441214 3.948016 3.575946 2.221091 1.088460 12 H 2.202271 3.407236 4.017432 3.499072 2.111377 13 H 3.688219 3.316624 2.194923 1.098937 2.128045 14 H 3.238684 2.131162 1.098525 2.193183 3.358659 15 C 4.353858 4.416188 4.161298 3.679586 3.627471 16 C 3.872705 4.258657 4.517689 4.252357 3.801939 17 C 3.607633 3.780060 4.277520 4.487792 4.272218 18 C 3.950850 3.604872 3.708009 4.128024 4.428154 19 H 4.221126 4.881296 5.241099 4.794073 4.023608 20 H 3.712908 3.999827 4.813848 5.213208 4.891352 21 O 5.095881 5.199793 4.710088 3.865081 3.785894 22 O 4.399817 3.763785 3.891117 4.679742 5.209242 23 O 4.382419 4.037927 3.655886 3.622383 4.053995 6 7 8 9 10 6 C 0.000000 7 H 2.202314 0.000000 8 H 3.441327 2.440069 0.000000 9 H 3.673380 4.095854 2.536995 0.000000 10 H 3.225251 4.788982 4.265390 2.307229 0.000000 11 H 2.111397 4.306668 5.036235 4.217635 2.517431 12 H 1.087782 2.500873 4.306769 4.729464 4.123934 13 H 3.209439 4.748874 4.221160 2.913698 1.738580 14 H 3.736012 4.141715 2.517236 1.739939 2.866906 15 C 3.970547 5.020773 5.116634 5.220926 4.638056 16 C 3.629450 4.250168 4.872995 5.616927 5.301540 17 C 3.887057 3.834051 4.121879 5.336896 5.585787 18 C 4.365947 4.418198 3.839482 4.698427 5.174297 19 H 3.736984 4.473058 5.559741 6.323953 5.783869 20 H 4.232298 3.628220 4.142421 5.809736 6.305550 21 O 4.417684 5.850416 6.012706 5.695242 4.638133 22 O 5.105826 4.793629 3.675701 4.711288 5.654004 23 O 4.396985 5.084012 4.533175 4.649097 4.582174 11 12 13 14 15 11 H 0.000000 12 H 2.439843 0.000000 13 H 2.536571 4.115735 0.000000 14 H 4.267995 4.804985 2.312622 0.000000 15 C 3.880117 4.455265 3.015394 3.877551 0.000000 16 C 4.160619 3.877639 3.928551 4.403116 1.487955 17 C 4.900724 4.284428 4.295609 4.028555 2.289538 18 C 5.141653 5.048945 3.770859 3.113260 2.265653 19 H 4.184255 3.677270 4.550681 5.287126 2.256296 20 H 5.582762 4.504160 5.182518 4.639738 3.354974 21 O 3.718364 4.827629 3.037781 4.500995 1.198824 22 O 6.033290 5.874346 4.405088 3.113015 3.407100 23 O 4.563631 5.113494 2.940562 3.043749 1.395411 16 17 18 19 20 16 C 0.000000 17 C 1.336643 0.000000 18 C 2.289839 1.488153 0.000000 19 H 1.081755 2.192678 3.355291 0.000000 20 H 2.192655 1.081733 2.256371 2.721456 0.000000 21 O 2.439586 3.457123 3.407071 2.834464 4.500060 22 O 3.457305 2.439666 1.198754 4.500248 2.834410 23 O 2.326616 2.326578 1.395482 3.348607 3.348538 21 22 23 21 O 0.000000 22 O 4.489275 0.000000 23 O 2.274256 2.274493 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0616189 0.6798087 0.5769560 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 768.4979455110 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= 9.97D-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= -0.000575 0.000027 0.000100 Rot= 1.000000 -0.000026 -0.000159 0.000018 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) = -612.709444737 A.U. after 11 cycles NFock= 11 Conv=0.74D-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=274641718. 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= 2.48D-01 1.65D-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= 5.31D-02 4.38D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.55D-04 3.00D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.05D-07 9.24D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.40D-10 3.50D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.50D-13 1.01D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.01D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 -0.000240250 -0.000013922 -0.000019107 2 6 -0.000184197 0.000008982 0.000070440 3 6 0.000203237 0.000061329 0.000242397 4 6 -0.000178155 0.000001023 0.000097991 5 6 0.000051677 0.000005722 0.000121252 6 6 -0.000032042 0.000015227 0.000071357 7 1 -0.000047939 -0.000016806 0.000018434 8 1 -0.000024357 -0.000008871 0.000000053 9 1 -0.000039088 -0.000076059 -0.000133490 10 1 -0.000089216 0.000023743 -0.000049383 11 1 0.000015995 0.000010364 0.000011822 12 1 0.000003105 0.000001522 0.000008801 13 1 0.000060850 0.000058751 -0.000040175 14 1 0.000179794 -0.000042810 0.000021025 15 6 0.000054414 -0.000014198 -0.000059594 16 6 -0.000246874 -0.000017672 -0.000126331 17 6 -0.000216839 0.000020608 -0.000110930 18 6 0.000088042 0.000007218 -0.000041315 19 1 -0.000048853 0.000021481 0.000015494 20 1 -0.000041461 -0.000014417 0.000011865 21 8 0.000174273 0.000013275 -0.000051714 22 8 0.000216298 -0.000029138 -0.000011900 23 8 0.000341585 -0.000015352 -0.000046995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341585 RMS 0.000101317 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 = 0.000000090 at pt 7 Maximum DWI gradient std dev = 0.213786922 at pt 117 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27678 NET REACTION COORDINATE UP TO THIS POINT = 13.10512 # 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 2.327714 0.733078 -0.607655 2 6 0 1.907789 1.430387 0.459220 3 6 0 1.468105 0.780675 1.750346 4 6 0 1.414843 -0.778309 1.731118 5 6 0 1.938781 -1.429124 0.472642 6 6 0 2.357225 -0.732851 -0.595436 7 1 0 2.659477 1.249745 -1.505702 8 1 0 1.893685 2.518433 0.433085 9 1 0 2.146630 1.122716 2.546045 10 1 0 1.975861 -1.179642 2.586569 11 1 0 1.958924 -2.517336 0.460480 12 1 0 2.728255 -1.250206 -1.477459 13 1 0 0.383277 -1.122718 1.891138 14 1 0 0.485381 1.184851 2.029109 15 6 0 -1.583500 -1.133355 -0.359573 16 6 0 -1.115337 -0.668174 -1.693084 17 6 0 -1.110706 0.668443 -1.690565 18 6 0 -1.578551 1.132309 -0.356121 19 1 0 -0.836895 -1.360086 -2.476615 20 1 0 -0.828542 1.361340 -2.471854 21 8 0 -1.734743 -2.245400 0.061945 22 8 0 -1.729801 2.243842 0.066395 23 8 0 -1.848440 -0.001200 0.411752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341939 0.000000 3 C 2.510251 1.510779 0.000000 4 C 2.930441 2.595970 1.560012 0.000000 5 C 2.448149 2.859711 2.595626 1.510574 0.000000 6 C 1.466277 2.448242 2.929844 2.510578 1.341895 7 H 1.087887 2.111536 3.498749 4.017353 3.407285 8 H 2.111637 1.088451 2.221733 3.575288 3.948013 9 H 3.182834 2.122862 1.100239 2.193972 3.294555 10 H 3.739702 3.367863 2.190874 1.098911 2.128921 11 H 3.441237 3.948054 3.575127 2.221432 1.088466 12 H 2.202364 3.407267 4.016364 3.498958 2.111439 13 H 3.669984 3.300435 2.195353 1.099250 2.127347 14 H 3.248202 2.132623 1.098551 2.192418 3.371621 15 C 4.340820 4.408208 4.174633 3.672480 3.631325 16 C 3.872501 4.263292 4.542085 4.259002 3.820608 17 C 3.605496 3.783312 4.301480 4.492149 4.287029 18 C 3.934661 3.592798 3.720612 4.119154 4.429380 19 H 4.229551 4.892766 5.269068 4.807682 4.050588 20 H 3.719126 4.010420 4.841355 5.222628 4.910684 21 O 5.081659 5.190114 4.718692 3.854657 3.785466 22 O 4.381801 3.748077 3.899121 4.668349 5.207130 23 O 4.361035 4.020069 3.660961 3.604670 4.047928 6 7 8 9 10 6 C 0.000000 7 H 2.202414 0.000000 8 H 3.441449 2.440267 0.000000 9 H 3.654638 4.086050 2.544918 0.000000 10 H 3.235771 4.807903 4.280187 2.309038 0.000000 11 H 2.111395 4.306686 5.036266 4.199380 2.511964 12 H 1.087789 2.501057 4.306893 4.707189 4.133690 13 H 3.198674 4.727387 4.203002 2.929213 1.738732 14 H 3.750948 4.150397 2.511782 1.740928 2.850109 15 C 3.968041 4.999563 5.104378 5.238926 4.620709 16 C 3.642485 4.238248 4.871270 5.640738 5.304011 17 C 3.897368 3.819210 4.118096 5.363345 5.588935 18 C 4.361928 4.392745 3.821074 4.722248 5.161239 19 H 3.759609 4.469733 5.564650 6.347664 5.794825 20 H 4.249198 3.621074 4.145848 5.838484 6.317349 21 O 4.411820 5.829471 5.999778 5.707890 4.612824 22 O 5.099264 4.767125 3.652330 4.736275 5.639455 23 O 4.386041 5.055968 4.511375 4.666795 4.554541 11 12 13 14 15 11 H 0.000000 12 H 2.439897 0.000000 13 H 2.544485 4.106412 0.000000 14 H 4.282302 4.822448 2.313944 0.000000 15 C 3.890586 4.455845 2.988984 3.919202 0.000000 16 C 4.184295 3.893386 3.911406 4.455414 1.487891 17 C 4.919229 4.297004 4.274206 4.080459 2.289443 18 C 5.147861 5.048004 3.739530 3.154662 2.265672 19 H 4.216914 3.704144 4.541193 5.341036 2.256257 20 H 5.604701 4.523250 5.164760 4.692143 3.354876 21 O 3.725044 4.824782 3.015356 4.534899 1.198832 22 O 6.035794 5.870785 4.373615 3.143364 3.407096 23 O 4.563917 5.106395 2.902921 3.077220 1.395317 16 17 18 19 20 16 C 0.000000 17 C 1.336627 0.000000 18 C 2.289929 1.488218 0.000000 19 H 1.081755 2.192664 3.355381 0.000000 20 H 2.192638 1.081727 2.256390 2.721443 0.000000 21 O 2.439556 3.457051 3.407066 2.834467 4.499990 22 O 3.457335 2.439686 1.198708 4.500275 2.834393 23 O 2.326505 2.326459 1.395461 3.348501 3.348416 21 22 23 21 O 0.000000 22 O 4.489247 0.000000 23 O 2.274143 2.274545 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0612970 0.6804649 0.5775730 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 768.5963577221 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= -0.000426 0.000032 0.000080 Rot= 1.000000 -0.000037 -0.000132 0.000021 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) = -612.709522755 A.U. after 11 cycles NFock= 11 Conv=0.64D-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=274641718. 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= 2.48D-01 1.66D-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= 4.90D-02 4.14D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.39D-04 2.94D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.78D-07 9.17D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.05D-10 3.38D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.08D-13 9.87D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.79D-16 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 -0.000319334 -0.000037858 -0.000056801 2 6 -0.000283714 0.000018743 0.000091263 3 6 0.000321643 0.000090229 0.000366543 4 6 -0.000317253 -0.000006970 0.000131835 5 6 0.000112036 -0.000001083 0.000190030 6 6 0.000035616 0.000038521 0.000092775 7 1 -0.000067544 -0.000026538 0.000023467 8 1 -0.000039410 -0.000019777 -0.000003824 9 1 -0.000089846 -0.000138426 -0.000242512 10 1 -0.000174164 0.000061095 -0.000126038 11 1 0.000029741 0.000020111 0.000017947 12 1 0.000013817 0.000007798 0.000019504 13 1 0.000148241 0.000114009 -0.000077726 14 1 0.000320468 -0.000087711 0.000017681 15 6 0.000041649 -0.000010886 -0.000065134 16 6 -0.000246729 -0.000005799 -0.000140988 17 6 -0.000197838 0.000012464 -0.000115604 18 6 0.000091101 0.000003610 -0.000033052 19 1 -0.000044161 0.000014420 0.000002204 20 1 -0.000033986 -0.000006623 -0.000000047 21 8 0.000160217 0.000003450 -0.000062494 22 8 0.000221454 -0.000024720 -0.000001463 23 8 0.000317996 -0.000018059 -0.000027564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366543 RMS 0.000134668 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 = 0.000000271 at pt 9 Maximum DWI gradient std dev = 0.273375082 at pt 77 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27737 NET REACTION COORDINATE UP TO THIS POINT = 13.38249 # 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 2.315290 0.732887 -0.609224 2 6 0 1.897950 1.430416 0.458635 3 6 0 1.483097 0.780123 1.757731 4 6 0 1.404893 -0.777174 1.729781 5 6 0 1.944478 -1.428877 0.478337 6 6 0 2.359294 -0.732679 -0.591296 7 1 0 2.634787 1.249088 -1.512010 8 1 0 1.875106 2.518219 0.429365 9 1 0 2.190624 1.106545 2.535167 10 1 0 1.939876 -1.190602 2.595919 11 1 0 1.972879 -2.516930 0.469538 12 1 0 2.737099 -1.249752 -1.470616 13 1 0 0.364448 -1.105995 1.864918 14 1 0 0.514977 1.196484 2.067720 15 6 0 -1.582460 -1.133466 -0.361819 16 6 0 -1.123325 -0.667975 -1.698275 17 6 0 -1.116759 0.668615 -1.694736 18 6 0 -1.575567 1.132207 -0.356974 19 1 0 -0.851051 -1.359661 -2.484171 20 1 0 -0.839247 1.361732 -2.477491 21 8 0 -1.731059 -2.245617 0.060401 22 8 0 -1.724481 2.243598 0.066595 23 8 0 -1.841163 -0.001615 0.411922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342030 0.000000 3 C 2.509433 1.510839 0.000000 4 C 2.929173 2.594682 1.559510 0.000000 5 C 2.448165 2.859740 2.594110 1.510623 0.000000 6 C 1.466336 2.448300 2.928177 2.510032 1.341968 7 H 1.087917 2.111694 3.498217 4.015917 3.407271 8 H 2.111834 1.088436 2.222432 3.573766 3.948009 9 H 3.168968 2.121917 1.100705 2.194179 3.274065 10 H 3.756819 3.382229 2.189740 1.098783 2.130951 11 H 3.441262 3.948073 3.573498 2.222065 1.088460 12 H 2.202448 3.407269 4.014367 3.498663 2.111575 13 H 3.648102 3.280647 2.195519 1.099504 2.126818 14 H 3.259153 2.134595 1.098501 2.191228 3.385577 15 C 4.328618 4.399988 4.189506 3.664152 3.637640 16 C 3.869433 4.264224 4.564471 4.260913 3.837711 17 C 3.600197 3.782303 4.323333 4.491809 4.300336 18 C 3.919420 3.580429 3.735153 4.108945 4.432563 19 H 4.233190 4.899148 5.293454 4.815181 4.073847 20 H 3.719807 4.014698 4.865044 5.226110 4.926819 21 O 5.068809 5.180880 4.729358 3.844131 3.788312 22 O 4.365630 3.733224 3.910275 4.656633 5.207482 23 O 4.342618 4.004231 3.670561 3.588192 4.046303 6 7 8 9 10 6 C 0.000000 7 H 2.202501 0.000000 8 H 3.441588 2.440645 0.000000 9 H 3.631248 4.073970 2.554755 0.000000 10 H 3.247144 4.828050 4.295754 2.311591 0.000000 11 H 2.111454 4.306686 5.036259 4.176579 2.506338 12 H 1.087798 2.501276 4.307037 4.679430 4.144366 13 H 3.186183 4.701542 4.180649 2.946097 1.738819 14 H 3.767432 4.160629 2.506221 1.741950 2.829754 15 C 3.968717 4.978421 5.090731 5.257979 4.599818 16 C 3.654890 4.222941 4.865108 5.661555 5.300607 17 C 3.906936 3.800583 4.109026 5.387266 5.586539 18 C 4.360716 4.367477 3.800856 4.748614 5.145227 19 H 3.779206 4.461136 5.564044 6.366138 5.798721 20 H 4.263209 3.607458 4.141858 5.862762 6.322770 21 O 4.409612 5.809135 5.986209 5.721980 4.584503 22 O 5.095906 4.741757 3.628228 4.766003 5.623052 23 O 4.380039 5.029900 4.490047 4.689509 4.525460 11 12 13 14 15 11 H 0.000000 12 H 2.440076 0.000000 13 H 2.554383 4.095842 0.000000 14 H 4.297570 4.841665 2.316289 0.000000 15 C 3.904556 4.461114 2.957966 3.966178 0.000000 16 C 4.207674 3.910647 3.886087 4.510317 1.487818 17 C 4.937372 4.310751 4.244332 4.134886 2.289332 18 C 5.156626 5.051041 3.702704 3.202132 2.265689 19 H 4.247146 3.730173 4.522870 5.396260 2.256213 20 H 5.624682 4.541354 5.137614 4.745543 3.354764 21 O 3.736329 4.827027 2.991015 4.574064 1.198846 22 O 6.041148 5.871303 4.337899 3.180585 3.407092 23 O 4.569141 5.105122 2.862792 3.119055 1.395238 16 17 18 19 20 16 C 0.000000 17 C 1.336611 0.000000 18 C 2.290037 1.488298 0.000000 19 H 1.081755 2.192650 3.355488 0.000000 20 H 2.192621 1.081725 2.256422 2.721427 0.000000 21 O 2.439516 3.456967 3.407063 2.834463 4.499911 22 O 3.457371 2.439710 1.198656 4.500307 2.834378 23 O 2.326426 2.326366 1.395455 3.348427 3.348321 21 22 23 21 O 0.000000 22 O 4.489225 0.000000 23 O 2.274035 2.274610 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0613051 0.6808779 0.5779647 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 768.6849676409 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= 1.01D-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= -0.000268 0.000027 0.000062 Rot= 1.000000 -0.000043 -0.000106 0.000021 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) = -612.709627275 A.U. after 11 cycles NFock= 11 Conv=0.54D-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=274641718. 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= 2.48D-01 1.66D-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= 4.40D-02 4.08D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.20D-04 2.84D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.44D-07 9.11D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.60D-10 3.24D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.47D-13 9.74D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.97D-16 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 6.94D-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 -0.000415415 -0.000058713 -0.000089008 2 6 -0.000381455 0.000022907 0.000100298 3 6 0.000471175 0.000094565 0.000474654 4 6 -0.000436427 0.000001919 0.000135493 5 6 0.000188188 -0.000007168 0.000259187 6 6 0.000107308 0.000055578 0.000124302 7 1 -0.000088283 -0.000033558 0.000023709 8 1 -0.000057425 -0.000029259 -0.000007998 9 1 -0.000118762 -0.000186540 -0.000320567 10 1 -0.000236527 0.000084374 -0.000177229 11 1 0.000045340 0.000027259 0.000026001 12 1 0.000025254 0.000014007 0.000031547 13 1 0.000205492 0.000150577 -0.000104122 14 1 0.000429326 -0.000118941 0.000015396 15 6 0.000025111 -0.000006632 -0.000074575 16 6 -0.000250366 0.000004419 -0.000154968 17 6 -0.000182687 0.000009500 -0.000119874 18 6 0.000090389 0.000001560 -0.000028440 19 1 -0.000041093 0.000009121 -0.000007913 20 1 -0.000028783 -0.000001880 -0.000007313 21 8 0.000143839 -0.000000771 -0.000077415 22 8 0.000220061 -0.000018295 0.000001454 23 8 0.000285741 -0.000014029 -0.000022621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474654 RMS 0.000169727 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 = 0.000000596 at pt 11 Maximum DWI gradient std dev = 0.252062612 at pt 56 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27833 NET REACTION COORDINATE UP TO THIS POINT = 13.66082 # 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 2.302916 0.732503 -0.610961 2 6 0 1.887744 1.430253 0.457770 3 6 0 1.499268 0.778945 1.764557 4 6 0 1.395008 -0.775762 1.727723 5 6 0 1.951183 -1.428678 0.484132 6 6 0 2.362654 -0.732468 -0.586941 7 1 0 2.609486 1.248042 -1.518629 8 1 0 1.855123 2.517683 0.425231 9 1 0 2.236491 1.088173 2.521751 10 1 0 1.902458 -1.200903 2.604434 11 1 0 1.988562 -2.516465 0.478989 12 1 0 2.748148 -1.249039 -1.463223 13 1 0 0.346251 -1.087879 1.837040 14 1 0 0.547716 1.207337 2.107263 15 6 0 -1.582092 -1.133469 -0.363911 16 6 0 -1.129774 -0.667693 -1.702513 17 6 0 -1.121237 0.668863 -1.697965 18 6 0 -1.573275 1.132206 -0.357705 19 1 0 -0.862299 -1.359169 -2.490247 20 1 0 -0.846996 1.362192 -2.481688 21 8 0 -1.728482 -2.245729 0.058839 22 8 0 -1.720364 2.243471 0.066678 23 8 0 -1.836066 -0.001897 0.411718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342166 0.000000 3 C 2.508205 1.510896 0.000000 4 C 2.927218 2.592696 1.558634 0.000000 5 C 2.448192 2.859756 2.591778 1.510679 0.000000 6 C 1.466384 2.448330 2.925636 2.509160 1.342093 7 H 1.087946 2.111934 3.497420 4.013669 3.407234 8 H 2.112128 1.088406 2.223429 3.571410 3.947969 9 H 3.153538 2.121004 1.101118 2.193815 3.250819 10 H 3.773220 3.395786 2.188094 1.098577 2.133058 11 H 3.441308 3.948063 3.570969 2.222992 1.088442 12 H 2.202519 3.407216 4.011357 3.498159 2.111780 13 H 3.624230 3.258769 2.195389 1.099663 2.126573 14 H 3.270312 2.136866 1.098371 2.189666 3.398948 15 C 4.316964 4.391765 4.205055 3.655956 3.645595 16 C 3.864634 4.263053 4.585324 4.260601 3.853934 17 C 3.593112 3.779005 4.343757 4.489295 4.312886 18 C 3.904966 3.568261 3.750907 4.098787 4.437185 19 H 4.233839 4.902491 5.315251 4.819448 4.094807 20 H 3.717267 4.015452 4.886279 5.226526 4.941138 21 O 5.056744 5.171951 4.740938 3.834340 3.793202 22 O 4.350747 3.719237 3.923475 4.645469 5.209530 23 O 4.326244 3.989980 3.682980 3.573594 4.047740 6 7 8 9 10 6 C 0.000000 7 H 2.202587 0.000000 8 H 3.441738 2.441239 0.000000 9 H 3.604804 4.060709 2.565996 0.000000 10 H 3.258233 4.847357 4.310342 2.314796 0.000000 11 H 2.111587 4.306686 5.036204 4.150634 2.501127 12 H 1.087806 2.501542 4.307198 4.648050 4.154918 13 H 3.172993 4.673251 4.155716 2.962606 1.738806 14 H 3.783593 4.171289 2.501110 1.742975 2.807512 15 C 3.971343 4.957247 5.076229 5.276771 4.577959 16 C 3.666845 4.205464 4.856287 5.679719 5.294198 17 C 3.916069 3.779670 4.096928 5.408896 5.581164 18 C 4.361317 4.342425 3.779741 4.775722 5.128194 19 H 3.796795 4.449145 5.560070 6.380604 5.798681 20 H 4.275455 3.589956 4.133616 5.883654 6.324364 21 O 4.409578 5.789024 5.972148 5.736012 4.555813 22 O 5.094552 4.717169 3.603867 4.797790 5.606135 23 O 4.377248 5.005150 4.469154 4.714468 4.496907 11 12 13 14 15 11 H 0.000000 12 H 2.440395 0.000000 13 H 2.565609 4.084951 0.000000 14 H 4.312078 4.860459 2.319833 0.000000 15 C 3.920808 4.469097 2.926563 4.015241 0.000000 16 C 4.230949 3.928550 3.857932 4.565534 1.487747 17 C 4.955431 4.324997 4.211404 4.189883 2.289211 18 C 5.167159 5.056401 3.664732 3.252739 2.265700 19 H 4.275875 3.755295 4.501068 5.450890 2.256180 20 H 5.643578 4.558603 5.106672 4.798716 3.354649 21 O 3.750498 4.832212 2.967681 4.615277 1.198861 22 O 6.048399 5.874166 4.301508 3.222072 3.407088 23 O 4.577702 5.107425 2.823722 3.165365 1.395191 16 17 18 19 20 16 C 0.000000 17 C 1.336591 0.000000 18 C 2.290161 1.488396 0.000000 19 H 1.081761 2.192640 3.355617 0.000000 20 H 2.192604 1.081728 2.256475 2.721417 0.000000 21 O 2.439468 3.456870 3.407057 2.834449 4.499820 22 O 3.457414 2.439736 1.198602 4.500351 2.834360 23 O 2.326393 2.326298 1.395443 3.348404 3.348253 21 22 23 21 O 0.000000 22 O 4.489214 0.000000 23 O 2.273956 2.274669 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0615840 0.6810644 0.5781645 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 768.7623749547 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= -0.000149 0.000016 0.000050 Rot= 1.000000 -0.000043 -0.000099 0.000024 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) = -612.709759596 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=274641718. 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= 2.48D-01 1.66D-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= 3.89D-02 4.02D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-04 2.72D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.08D-07 9.05D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.13D-10 3.09D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.79D-13 9.41D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.01D-16 3.82D-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 -0.000510616 -0.000075842 -0.000111678 2 6 -0.000460697 0.000020380 0.000101875 3 6 0.000622425 0.000086408 0.000551661 4 6 -0.000498862 0.000021805 0.000112099 5 6 0.000266583 -0.000010572 0.000315997 6 6 0.000171712 0.000064014 0.000159876 7 1 -0.000107881 -0.000039304 0.000022805 8 1 -0.000075281 -0.000036741 -0.000010978 9 1 -0.000127540 -0.000213120 -0.000359095 10 1 -0.000263114 0.000089525 -0.000192392 11 1 0.000060016 0.000032179 0.000034185 12 1 0.000036121 0.000018395 0.000041078 13 1 0.000218524 0.000163689 -0.000115896 14 1 0.000491152 -0.000138306 0.000004130 15 6 0.000002907 -0.000002344 -0.000086057 16 6 -0.000255940 0.000012784 -0.000164629 17 6 -0.000172191 0.000011937 -0.000122283 18 6 0.000085875 0.000002013 -0.000029979 19 1 -0.000039615 0.000006648 -0.000013088 20 1 -0.000025412 0.000000409 -0.000010266 21 8 0.000124261 0.000002412 -0.000093254 22 8 0.000215510 -0.000009675 -0.000001634 23 8 0.000242065 -0.000006693 -0.000032476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622425 RMS 0.000196441 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 = 0.000000818 at pt 13 Maximum DWI gradient std dev = 0.216471688 at pt 183 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27871 NET REACTION COORDINATE UP TO THIS POINT = 13.93952 # 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 2.290308 0.731884 -0.612741 2 6 0 1.877384 1.429874 0.456920 3 6 0 1.516121 0.777202 1.770910 4 6 0 1.385847 -0.774115 1.725456 5 6 0 1.958733 -1.428527 0.490201 6 6 0 2.366792 -0.732241 -0.582336 7 1 0 2.583173 1.246529 -1.525469 8 1 0 1.834016 2.516782 0.421016 9 1 0 2.282290 1.068505 2.506688 10 1 0 1.865568 -1.210084 2.612118 11 1 0 2.005813 -2.515925 0.489033 12 1 0 2.760527 -1.248084 -1.455389 13 1 0 0.329715 -1.069196 1.809264 14 1 0 0.582326 1.216789 2.146045 15 6 0 -1.582285 -1.133355 -0.365993 16 6 0 -1.135540 -0.667321 -1.706304 17 6 0 -1.124955 0.669194 -1.700752 18 6 0 -1.571453 1.132309 -0.358438 19 1 0 -0.872108 -1.358604 -2.495580 20 1 0 -0.853164 1.362724 -2.485158 21 8 0 -1.726637 -2.245719 0.057212 22 8 0 -1.716837 2.243471 0.066659 23 8 0 -1.832424 -0.002026 0.411207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342338 0.000000 3 C 2.506633 1.510980 0.000000 4 C 2.924593 2.590050 1.557440 0.000000 5 C 2.448223 2.859752 2.588699 1.510732 0.000000 6 C 1.466436 2.448328 2.922298 2.507970 1.342260 7 H 1.087981 2.112254 3.496424 4.010624 3.407165 8 H 2.112514 1.088366 2.224727 3.568252 3.947886 9 H 3.137550 2.120398 1.101473 2.192985 3.225846 10 H 3.788318 3.407989 2.186103 1.098349 2.135165 11 H 3.441381 3.948019 3.567589 2.224186 1.088417 12 H 2.202597 3.407099 4.007409 3.497451 2.112049 13 H 3.599155 3.235655 2.195043 1.099778 2.126675 14 H 3.280737 2.139094 1.098152 2.187748 3.410868 15 C 4.305458 4.383678 4.220984 3.648701 3.654997 16 C 3.858767 4.260924 4.605320 4.259786 3.870219 17 C 3.584929 3.774682 4.363415 4.486220 4.325488 18 C 3.890785 3.556379 3.767405 4.089339 4.443004 19 H 4.232740 4.904342 5.335564 4.822565 4.115026 20 H 3.712858 4.014502 4.906166 5.225756 4.954857 21 O 5.044878 5.163208 4.752925 3.825731 3.799636 22 O 4.336322 3.705761 3.937821 4.635092 5.212751 23 O 4.310917 3.976820 3.697127 3.560989 4.051422 6 7 8 9 10 6 C 0.000000 7 H 2.202691 0.000000 8 H 3.441905 2.442045 0.000000 9 H 3.576576 4.047285 2.578466 0.000000 10 H 3.268653 4.865134 4.323361 2.318780 0.000000 11 H 2.111793 4.306695 5.036098 4.122561 2.496473 12 H 1.087815 2.501891 4.307381 4.614472 4.164973 13 H 3.159584 4.643393 4.129091 2.978039 1.738754 14 H 3.798303 4.181422 2.496484 1.744113 2.784537 15 C 3.975287 4.935511 5.061027 5.294849 4.556613 16 C 3.678838 4.186209 4.845850 5.695960 5.286777 17 C 3.925197 3.756894 4.083012 5.428750 5.574564 18 C 4.363078 4.316935 3.757863 4.802537 5.111176 19 H 3.813569 4.434726 5.554120 6.392478 5.797025 20 H 4.286924 3.569722 4.122940 5.902217 6.324007 21 O 4.410873 5.768460 5.957518 5.749393 4.528137 22 O 5.094318 4.692424 3.578941 4.829835 5.589277 23 O 4.376501 4.980672 4.448288 4.740037 4.469738 11 12 13 14 15 11 H 0.000000 12 H 2.440858 0.000000 13 H 2.577856 4.074163 0.000000 14 H 4.324946 4.877549 2.324427 0.000000 15 C 3.939164 4.478834 2.896827 4.064364 0.000000 16 C 4.254990 3.947098 3.829843 4.619690 1.487684 17 C 4.974118 4.339715 4.178311 4.244116 2.289086 18 C 5.179253 5.063163 3.627672 3.304291 2.265703 19 H 4.304618 3.780244 4.478819 5.503882 2.256154 20 H 5.662462 4.575533 5.074988 4.850770 3.354532 21 O 3.767050 4.839201 2.946605 4.656555 1.198871 22 O 6.057093 5.878296 4.266006 3.265589 3.407088 23 O 4.588879 5.111950 2.787160 3.213439 1.395176 16 17 18 19 20 16 C 0.000000 17 C 1.336569 0.000000 18 C 2.290291 1.488503 0.000000 19 H 1.081770 2.192635 3.355757 0.000000 20 H 2.192585 1.081733 2.256539 2.721413 0.000000 21 O 2.439411 3.456758 3.407040 2.834421 4.499717 22 O 3.457458 2.439757 1.198551 4.500398 2.834329 23 O 2.326396 2.326246 1.395412 3.348421 3.348197 21 22 23 21 O 0.000000 22 O 4.489211 0.000000 23 O 2.273909 2.274715 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0620858 0.6810448 0.5781994 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 768.8273209199 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= -0.000071 0.000003 0.000042 Rot= 1.000000 -0.000038 -0.000101 0.000026 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) = -612.709912366 A.U. after 11 cycles NFock= 11 Conv=0.47D-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=274641718. 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= 2.49D-01 1.66D-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= 3.44D-02 3.94D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.85D-04 2.60D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.79D-07 8.97D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.77D-10 2.99D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.21D-13 9.03D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.14D-16 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 8.05D-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 -0.000580768 -0.000091372 -0.000123281 2 6 -0.000510854 0.000011865 0.000105304 3 6 0.000733563 0.000072466 0.000578759 4 6 -0.000493028 0.000033744 0.000092988 5 6 0.000333937 -0.000011839 0.000358236 6 6 0.000220052 0.000068068 0.000190210 7 1 -0.000123271 -0.000045989 0.000025132 8 1 -0.000088009 -0.000044182 -0.000011063 9 1 -0.000130117 -0.000218520 -0.000364845 10 1 -0.000261677 0.000087684 -0.000189858 11 1 0.000071706 0.000037716 0.000041120 12 1 0.000043842 0.000021938 0.000047744 13 1 0.000210195 0.000166450 -0.000119157 14 1 0.000505850 -0.000143919 -0.000008581 15 6 -0.000023780 0.000001762 -0.000097893 16 6 -0.000262391 0.000019880 -0.000171145 17 6 -0.000165949 0.000016279 -0.000124063 18 6 0.000076048 0.000005381 -0.000037305 19 1 -0.000038879 0.000005798 -0.000015348 20 1 -0.000022880 0.000001616 -0.000011309 21 8 0.000097382 0.000009016 -0.000109360 22 8 0.000211854 -0.000000910 -0.000007732 23 8 0.000197175 -0.000002932 -0.000048553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733563 RMS 0.000211144 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 = 0.000000831 at pt 11 Maximum DWI gradient std dev = 0.195203188 at pt 92 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27882 NET REACTION COORDINATE UP TO THIS POINT = 14.21834 # 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 2.277303 0.731007 -0.614442 2 6 0 1.866921 1.429282 0.456260 3 6 0 1.533339 0.775059 1.776911 4 6 0 1.377761 -0.772245 1.723326 5 6 0 1.967118 -1.428381 0.496706 6 6 0 2.371466 -0.731992 -0.577416 7 1 0 2.555641 1.244493 -1.532400 8 1 0 1.811922 2.515498 0.416907 9 1 0 2.326971 1.048321 2.490630 10 1 0 1.830148 -1.217989 2.619173 11 1 0 2.024643 -2.515242 0.499874 12 1 0 2.773787 -1.246871 -1.447128 13 1 0 0.315227 -1.050271 1.782337 14 1 0 0.617949 1.224746 2.183303 15 6 0 -1.582984 -1.133157 -0.368202 16 6 0 -1.141147 -0.666867 -1.709991 17 6 0 -1.128396 0.669599 -1.703415 18 6 0 -1.569952 1.132492 -0.359273 19 1 0 -0.881396 -1.357966 -2.500661 20 1 0 -0.858572 1.363323 -2.488339 21 8 0 -1.725403 -2.245619 0.055405 22 8 0 -1.713549 2.243565 0.066527 23 8 0 -1.829685 -0.002051 0.410419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342537 0.000000 3 C 2.504794 1.511093 0.000000 4 C 2.921318 2.586784 1.556029 0.000000 5 C 2.448228 2.859705 2.585002 1.510778 0.000000 6 C 1.466493 2.448296 2.918307 2.506488 1.342458 7 H 1.088020 2.112641 3.495284 4.006792 3.407035 8 H 2.112976 1.088320 2.226286 3.564335 3.947738 9 H 3.121639 2.120245 1.101780 2.191852 3.199887 10 H 3.801947 3.418711 2.183974 1.098127 2.137262 11 H 3.441463 3.947916 3.563464 2.225607 1.088387 12 H 2.202694 3.406917 4.002666 3.496560 2.112381 13 H 3.573128 3.211606 2.194461 1.099890 2.127100 14 H 3.290078 2.141131 1.097867 2.185605 3.421103 15 C 4.293898 4.375806 4.237248 3.642905 3.665849 16 C 3.852283 4.258516 4.624988 4.259538 3.887252 17 C 3.576090 3.770045 4.382765 4.483558 4.338694 18 C 3.876555 3.544753 3.784370 4.080962 4.449903 19 H 4.230722 4.905648 5.355219 4.825860 4.135602 20 H 3.707429 4.012895 4.925409 5.224936 4.968766 21 O 5.032957 5.154645 4.765236 3.818693 3.807537 22 O 4.321858 3.692521 3.952747 4.625613 5.216853 23 O 4.295935 3.964304 3.712294 3.550300 4.056793 6 7 8 9 10 6 C 0.000000 7 H 2.202818 0.000000 8 H 3.442086 2.443025 0.000000 9 H 3.547450 4.034296 2.591952 0.000000 10 H 3.278323 4.881160 4.334655 2.323686 0.000000 11 H 2.112066 4.306704 5.035919 4.093103 2.492413 12 H 1.087824 2.502349 4.307578 4.579682 4.174457 13 H 3.146085 4.612253 4.101123 2.992137 1.738795 14 H 3.811196 4.190643 2.492342 1.745374 2.761587 15 C 3.980249 4.912921 5.045243 5.312205 4.536637 16 C 3.691263 4.165463 4.834435 5.710948 5.279582 17 C 3.934637 3.732543 4.067994 5.447294 5.567831 18 C 4.365623 4.290605 3.735269 4.828565 5.094760 19 H 3.830383 4.418545 5.547061 6.402876 5.795237 20 H 4.298269 3.547505 4.110900 5.919210 6.322900 21 O 4.413147 5.747116 5.942355 5.762126 4.502318 22 O 5.094699 4.666980 3.553260 4.861141 5.572804 23 O 4.377019 4.955754 4.427120 4.765327 4.444263 11 12 13 14 15 11 H 0.000000 12 H 2.441475 0.000000 13 H 2.590936 4.063571 0.000000 14 H 4.335923 4.892500 2.329833 0.000000 15 C 3.959632 4.489818 2.869651 4.112663 0.000000 16 C 4.280446 3.966385 3.803206 4.672296 1.487630 17 C 4.993931 4.354948 4.146380 4.297032 2.288968 18 C 5.192803 5.070785 3.592331 3.355609 2.265704 19 H 4.334462 3.805606 4.457651 5.554994 2.256135 20 H 5.682042 4.592522 5.043998 4.901383 3.354425 21 O 3.785907 4.847454 2.928364 4.697093 1.198874 22 O 6.066969 5.883067 4.231938 3.309776 3.407094 23 O 4.602170 5.117812 2.753465 3.261757 1.395175 16 17 18 19 20 16 C 0.000000 17 C 1.336543 0.000000 18 C 2.290416 1.488611 0.000000 19 H 1.081780 2.192631 3.355895 0.000000 20 H 2.192566 1.081740 2.256605 2.721412 0.000000 21 O 2.439352 3.456641 3.407015 2.834388 4.499610 22 O 3.457495 2.439768 1.198503 4.500440 2.834281 23 O 2.326413 2.326202 1.395375 3.348454 3.348149 21 22 23 21 O 0.000000 22 O 4.489214 0.000000 23 O 2.273875 2.274762 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0627777 0.6808217 0.5780780 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 768.8761952729 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= 1.04D-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= -0.000022 -0.000007 0.000036 Rot= 1.000000 -0.000029 -0.000098 0.000022 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) = -612.710075599 A.U. after 11 cycles NFock= 11 Conv=0.48D-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=274641718. 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= 2.49D-01 1.66D-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= 3.07D-02 3.81D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.77D-04 2.59D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.60D-07 8.85D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.54D-10 2.95D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.81D-13 8.62D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.55D-16 3.38D-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 -0.000616901 -0.000104295 -0.000122583 2 6 -0.000532148 0.000000724 0.000113230 3 6 0.000790620 0.000055451 0.000556806 4 6 -0.000440369 0.000033615 0.000093427 5 6 0.000382971 -0.000009852 0.000385071 6 6 0.000248043 0.000071357 0.000211753 7 1 -0.000132554 -0.000053031 0.000030783 8 1 -0.000093805 -0.000051837 -0.000008281 9 1 -0.000132710 -0.000208808 -0.000351841 10 1 -0.000242939 0.000084930 -0.000181177 11 1 0.000079265 0.000044227 0.000046304 12 1 0.000047293 0.000024957 0.000051615 13 1 0.000205821 0.000168767 -0.000115170 14 1 0.000496772 -0.000135313 -0.000003586 15 6 -0.000049122 0.000005211 -0.000109110 16 6 -0.000269472 0.000024451 -0.000177271 17 6 -0.000164738 0.000019173 -0.000127687 18 6 0.000061187 0.000010058 -0.000049159 19 1 -0.000038668 0.000005562 -0.000016401 20 1 -0.000021280 0.000002209 -0.000011802 21 8 0.000062493 0.000013345 -0.000127281 22 8 0.000206067 0.000004714 -0.000018982 23 8 0.000154176 -0.000005616 -0.000068658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790620 RMS 0.000215222 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 = 0.000000687 at pt 11 Maximum DWI gradient std dev = 0.181091370 at pt 69 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27885 NET REACTION COORDINATE UP TO THIS POINT = 14.49719 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.264012 0.729924 -0.615899 2 6 0 1.856431 1.428527 0.455942 3 6 0 1.551006 0.772692 1.782735 4 6 0 1.371088 -0.770133 1.721654 5 6 0 1.976109 -1.428153 0.503649 6 6 0 2.376403 -0.731661 -0.572198 7 1 0 2.527199 1.241988 -1.539151 8 1 0 1.789198 2.513873 0.413148 9 1 0 2.370776 1.027986 2.473666 10 1 0 1.797105 -1.224599 2.625746 11 1 0 2.044490 -2.514323 0.511388 12 1 0 2.787279 -1.245352 -1.438616 13 1 0 0.303098 -1.031108 1.757017 14 1 0 0.654782 1.231577 2.219671 15 6 0 -1.584165 -1.132939 -0.370627 16 6 0 -1.146767 -0.666391 -1.713736 17 6 0 -1.131789 0.670019 -1.706145 18 6 0 -1.568797 1.132696 -0.360335 19 1 0 -0.890452 -1.357311 -2.505698 20 1 0 -0.863611 1.363928 -2.491479 21 8 0 -1.724773 -2.245495 0.053326 22 8 0 -1.710488 2.243695 0.066166 23 8 0 -1.827675 -0.002056 0.409299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342763 0.000000 3 C 2.502729 1.511219 0.000000 4 C 2.917472 2.582962 1.554481 0.000000 5 C 2.448177 2.859584 2.580793 1.510820 0.000000 6 C 1.466551 2.448235 2.913772 2.504775 1.342677 7 H 1.088058 2.113084 3.494012 4.002259 3.406814 8 H 2.113494 1.088268 2.228052 3.559733 3.947492 9 H 3.105745 2.120423 1.102081 2.190463 3.173223 10 H 3.813978 3.427922 2.181835 1.097913 2.139339 11 H 3.441527 3.947721 3.558696 2.227198 1.088348 12 H 2.202813 3.406678 3.997246 3.495531 2.112772 13 H 3.546428 3.186761 2.193543 1.099982 2.127802 14 H 3.298747 2.143243 1.097590 2.183565 3.429985 15 C 4.282393 4.368298 4.254139 3.639064 3.677916 16 C 3.845564 4.256217 4.644809 4.260548 3.905053 17 C 3.567028 3.765556 4.402296 4.481990 4.352533 18 C 3.862378 3.533555 3.802042 4.074108 4.457664 19 H 4.228302 4.906890 5.374783 4.830098 4.156725 20 H 3.701593 4.011246 4.944577 5.224805 4.983023 21 O 5.021094 5.146412 4.778183 3.813707 3.816722 22 O 4.307362 3.679584 3.968350 4.617349 5.221576 23 O 4.281207 3.952389 3.728544 3.541793 4.063425 6 7 8 9 10 6 C 0.000000 7 H 2.202958 0.000000 8 H 3.442267 2.444137 0.000000 9 H 3.517623 4.021562 2.606113 0.000000 10 H 3.287159 4.895248 4.344171 2.329456 0.000000 11 H 2.112394 4.306691 5.035630 4.062628 2.488995 12 H 1.087831 2.502920 4.307779 4.543950 4.183289 13 H 3.132652 4.580209 4.072022 3.004787 1.739019 14 H 3.822671 4.199380 2.488917 1.746595 2.739087 15 C 3.985945 4.889687 5.029226 5.329273 4.518810 16 C 3.704066 4.143721 4.822614 5.725239 5.273433 17 C 3.944357 3.707186 4.052575 5.465063 5.561769 18 C 4.368674 4.263653 3.712419 4.854148 5.079647 19 H 3.847363 4.401239 5.539517 6.412434 5.794160 20 H 4.309621 3.524116 4.098369 5.935215 6.321857 21 O 4.416177 5.725188 5.926975 5.774706 4.479196 22 O 5.095383 4.640954 3.527208 4.891903 5.557313 23 O 4.378348 4.930419 4.405869 4.790572 4.421117 11 12 13 14 15 11 H 0.000000 12 H 2.442240 0.000000 13 H 2.604605 4.053285 0.000000 14 H 4.345259 4.905688 2.336123 0.000000 15 C 3.981622 4.501417 2.845874 4.160945 0.000000 16 C 4.306990 3.985926 3.779055 4.724358 1.487591 17 C 5.014602 4.370275 4.116579 4.349622 2.288866 18 C 5.207349 5.078700 3.559384 3.407420 2.265710 19 H 4.365246 3.831045 4.438660 5.605283 2.256127 20 H 5.702201 4.609324 5.014691 4.951563 3.354334 21 O 3.806499 4.856417 2.913684 4.737653 1.198869 22 O 6.077567 5.887930 4.199742 3.355066 3.407110 23 O 4.616878 5.124292 2.723138 3.310874 1.395162 16 17 18 19 20 16 C 0.000000 17 C 1.336515 0.000000 18 C 2.290527 1.488708 0.000000 19 H 1.081791 2.192623 3.356020 0.000000 20 H 2.192546 1.081749 2.256664 2.721409 0.000000 21 O 2.439297 3.456528 3.406995 2.834354 4.499507 22 O 3.457518 2.439761 1.198457 4.500465 2.834209 23 O 2.326425 2.326166 1.395355 3.348479 3.348111 21 22 23 21 O 0.000000 22 O 4.489230 0.000000 23 O 2.273834 2.274834 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0636306 0.6803548 0.5777751 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 768.8959277687 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= 1.06D-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= 0.000032 -0.000010 0.000043 Rot= 1.000000 -0.000016 -0.000092 0.000011 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) = -612.710243147 A.U. after 11 cycles NFock= 11 Conv=0.47D-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=274641718. 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= 2.49D-01 1.66D-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= 2.80D-02 3.64D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.81D-04 2.59D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.48D-07 9.01D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-10 2.95D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.56D-13 8.15D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.12D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 -0.000633522 -0.000111469 -0.000111856 2 6 -0.000530849 -0.000008412 0.000131626 3 6 0.000835401 0.000049407 0.000536354 4 6 -0.000368342 0.000037463 0.000108837 5 6 0.000412915 -0.000002981 0.000398191 6 6 0.000255213 0.000076156 0.000226287 7 1 -0.000137714 -0.000058528 0.000036752 8 1 -0.000095256 -0.000057900 -0.000004050 9 1 -0.000136602 -0.000197927 -0.000343137 10 1 -0.000216427 0.000079649 -0.000166278 11 1 0.000082713 0.000048817 0.000049598 12 1 0.000047434 0.000026540 0.000052234 13 1 0.000199351 0.000168919 -0.000107794 14 1 0.000490674 -0.000129412 -0.000000278 15 6 -0.000071850 0.000006025 -0.000121093 16 6 -0.000275992 0.000025077 -0.000184278 17 6 -0.000168566 0.000018785 -0.000134917 18 6 0.000044190 0.000011135 -0.000062212 19 1 -0.000038391 0.000005243 -0.000017181 20 1 -0.000020505 0.000002288 -0.000012399 21 8 0.000022924 0.000013071 -0.000147694 22 8 0.000193524 0.000005621 -0.000035366 23 8 0.000109677 -0.000007569 -0.000091346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835401 RMS 0.000216312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000484 at pt 11 Maximum DWI gradient std dev = 0.173821279 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27884 NET REACTION COORDINATE UP TO THIS POINT = 14.77604 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.250624 0.728739 -0.617008 2 6 0 1.846233 1.427686 0.456128 3 6 0 1.569420 0.770212 1.788526 4 6 0 1.365899 -0.767748 1.720587 5 6 0 1.985309 -1.427768 0.510864 6 6 0 2.381255 -0.731175 -0.566817 7 1 0 2.498241 1.239147 -1.545510 8 1 0 1.766543 2.511993 0.410072 9 1 0 2.414320 1.007462 2.455695 10 1 0 1.766767 -1.230102 2.631901 11 1 0 2.064533 -2.513111 0.523220 12 1 0 2.800277 -1.243492 -1.430149 13 1 0 0.293263 -1.011468 1.733644 14 1 0 0.693390 1.237671 2.255697 15 6 0 -1.585793 -1.132764 -0.373277 16 6 0 -1.152401 -0.665965 -1.717570 17 6 0 -1.135229 0.670380 -1.709009 18 6 0 -1.568036 1.132858 -0.361677 19 1 0 -0.899277 -1.356719 -2.510717 20 1 0 -0.868454 1.364461 -2.494683 21 8 0 -1.724747 -2.245409 0.050959 22 8 0 -1.707734 2.243797 0.065508 23 8 0 -1.826380 -0.002100 0.407825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343012 0.000000 3 C 2.500471 1.511350 0.000000 4 C 2.913171 2.578664 1.552855 0.000000 5 C 2.448063 2.859363 2.576140 1.510869 0.000000 6 C 1.466606 2.448131 2.908759 2.502899 1.342912 7 H 1.088093 2.113580 3.492622 3.997152 3.406496 8 H 2.114053 1.088206 2.229976 3.554527 3.947117 9 H 3.089659 2.120749 1.102388 2.188822 3.145912 10 H 3.824472 3.435715 2.179790 1.097706 2.141408 11 H 3.441561 3.947408 3.553357 2.228916 1.088300 12 H 2.202955 3.406381 3.991225 3.494411 2.113211 13 H 3.519254 3.161208 2.192253 1.100053 2.128736 14 H 3.307027 2.145600 1.097358 2.181815 3.437741 15 C 4.271146 4.361493 4.272011 3.637305 3.690732 16 C 3.838881 4.254426 4.665149 4.262994 3.923198 17 C 3.558072 3.761709 4.422425 4.481739 4.366672 18 C 3.848463 3.523204 3.820800 4.068919 4.465915 19 H 4.225772 4.908453 5.394607 4.835478 4.178019 20 H 3.695734 4.010089 4.964095 5.225624 4.997381 21 O 5.009522 5.138841 4.792143 3.810935 3.826821 22 O 4.292997 3.667329 3.984969 4.610413 5.226596 23 O 4.266893 3.941410 3.746233 3.535564 4.070887 6 7 8 9 10 6 C 0.000000 7 H 2.203111 0.000000 8 H 3.442429 2.445367 0.000000 9 H 3.487053 4.008787 2.620649 0.000000 10 H 3.295197 4.907444 4.351988 2.336036 0.000000 11 H 2.112768 4.306645 5.035202 4.031283 2.486224 12 H 1.087836 2.503604 4.307979 4.507276 4.191487 13 H 3.119359 4.547533 4.041927 3.016010 1.739506 14 H 3.832993 4.207929 2.486340 1.747740 2.717273 15 C 3.992017 4.866151 5.013585 5.346452 4.503357 16 C 3.716881 4.121437 4.811081 5.739163 5.268556 17 C 3.954064 3.681350 4.037613 5.482489 5.556700 18 C 4.371911 4.236434 3.690125 4.879802 5.066163 19 H 3.864187 4.383295 5.532136 6.421412 5.793992 20 H 4.320760 3.500181 4.086274 5.950655 6.321235 21 O 4.419706 5.703023 5.911931 5.787555 4.459011 22 O 5.096089 4.614643 3.501607 4.922687 5.543150 23 O 4.380145 4.904953 4.385176 4.816277 4.400593 11 12 13 14 15 11 H 0.000000 12 H 2.443133 0.000000 13 H 2.618674 4.043332 0.000000 14 H 4.353145 4.917377 2.343346 0.000000 15 C 4.004241 4.512964 2.825718 4.210124 0.000000 16 C 4.333792 4.004973 3.757685 4.776780 1.487566 17 C 5.035469 4.385074 4.089140 4.402791 2.288781 18 C 5.222231 5.086337 3.528873 3.460590 2.265721 19 H 4.396157 3.855794 4.422211 5.655630 2.256127 20 H 5.722387 4.625390 4.987321 5.002154 3.354261 21 O 3.827968 4.865527 2.902827 4.779132 1.198859 22 O 6.088323 5.892396 4.169343 3.402149 3.407135 23 O 4.632246 5.130804 2.696203 3.361683 1.395136 16 17 18 19 20 16 C 0.000000 17 C 1.336483 0.000000 18 C 2.290625 1.488795 0.000000 19 H 1.081802 2.192610 3.356129 0.000000 20 H 2.192524 1.081758 2.256716 2.721402 0.000000 21 O 2.439245 3.456421 3.406980 2.834317 4.499410 22 O 3.457525 2.439736 1.198411 4.500472 2.834113 23 O 2.326428 2.326135 1.395351 3.348492 3.348083 21 22 23 21 O 0.000000 22 O 4.489262 0.000000 23 O 2.273789 2.274931 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0646239 0.6796189 0.5772741 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 768.8778231436 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= 0.000094 -0.000007 0.000057 Rot= 1.000000 -0.000005 -0.000092 0.000003 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) = -612.710412914 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=274641718. 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= 2.49D-01 1.65D-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= 2.60D-02 3.45D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.84D-04 2.58D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.43D-07 9.22D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.43D-10 2.94D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.48D-13 7.78D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.88D-16 2.84D-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 -0.000643431 -0.000111552 -0.000094281 2 6 -0.000503052 -0.000013155 0.000161922 3 6 0.000898785 0.000050378 0.000536736 4 6 -0.000300840 0.000053520 0.000129298 5 6 0.000424461 0.000006578 0.000401179 6 6 0.000244194 0.000082064 0.000234462 7 1 -0.000141188 -0.000061858 0.000042084 8 1 -0.000093792 -0.000060610 0.000001128 9 1 -0.000143312 -0.000191013 -0.000341462 10 1 -0.000190686 0.000072618 -0.000150051 11 1 0.000082911 0.000050123 0.000051121 12 1 0.000045578 0.000026501 0.000050174 13 1 0.000194385 0.000164833 -0.000096151 14 1 0.000486556 -0.000129463 -0.000012391 15 6 -0.000093853 0.000004656 -0.000133865 16 6 -0.000281328 0.000022549 -0.000191707 17 6 -0.000174874 0.000015859 -0.000144300 18 6 0.000028718 0.000007655 -0.000073563 19 1 -0.000037896 0.000004707 -0.000017980 20 1 -0.000020204 0.000002038 -0.000013137 21 8 -0.000017983 0.000009023 -0.000169115 22 8 0.000175573 0.000003226 -0.000053291 23 8 0.000061279 -0.000008677 -0.000116812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898785 RMS 0.000218372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000590 at pt 11 Maximum DWI gradient std dev = 0.168996805 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27884 NET REACTION COORDINATE UP TO THIS POINT = 15.05487 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.237187 0.727517 -0.617734 2 6 0 1.836785 1.426816 0.456995 3 6 0 1.588804 0.767671 1.794383 4 6 0 1.362169 -0.765082 1.720199 5 6 0 1.994447 -1.427208 0.518228 6 6 0 2.385722 -0.730515 -0.561400 7 1 0 2.468814 1.236066 -1.551410 8 1 0 1.744708 2.509943 0.408007 9 1 0 2.457719 0.986745 2.436939 10 1 0 1.739244 -1.234703 2.637691 11 1 0 2.084317 -2.511607 0.535150 12 1 0 2.812277 -1.241306 -1.421947 13 1 0 0.285606 -0.991277 1.712449 14 1 0 0.733871 1.243217 2.291117 15 6 0 -1.587878 -1.132662 -0.376181 16 6 0 -1.158116 -0.665612 -1.721539 17 6 0 -1.138790 0.670664 -1.712046 18 6 0 -1.567654 1.132946 -0.363295 19 1 0 -0.907992 -1.356206 -2.515791 20 1 0 -0.873222 1.364906 -2.497999 21 8 0 -1.725335 -2.245394 0.048271 22 8 0 -1.705253 2.243835 0.064578 23 8 0 -1.825809 -0.002208 0.405977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343274 0.000000 3 C 2.498064 1.511480 0.000000 4 C 2.908512 2.573978 1.551193 0.000000 5 C 2.447892 2.859032 2.571111 1.510934 0.000000 6 C 1.466660 2.447966 2.903335 2.500910 1.343159 7 H 1.088128 2.114128 3.491151 3.991576 3.406091 8 H 2.114646 1.088137 2.232007 3.548799 3.946604 9 H 3.073574 2.121179 1.102672 2.186971 3.118211 10 H 3.833543 3.442185 2.177913 1.097507 2.143434 11 H 3.441574 3.946968 3.547515 2.230737 1.088248 12 H 2.203123 3.406007 3.984677 3.493234 2.113690 13 H 3.491802 3.135203 2.190648 1.100097 2.129868 14 H 3.314713 2.148053 1.097178 2.180360 3.444323 15 C 4.260251 4.355850 4.291144 3.637679 3.704023 16 C 3.832399 4.253668 4.686318 4.267001 3.941477 17 C 3.549363 3.759062 4.443447 4.482909 4.380909 18 C 3.834831 3.514176 3.840862 4.065380 4.474375 19 H 4.223349 4.910852 5.415020 4.842176 4.199342 20 H 3.690028 4.009982 4.984255 5.227525 5.011692 21 O 4.998334 5.132337 4.807389 3.810427 3.837586 22 O 4.278739 3.656165 4.002761 4.604752 5.231648 23 O 4.253048 3.931832 3.765629 3.531623 4.078919 6 7 8 9 10 6 C 0.000000 7 H 2.203284 0.000000 8 H 3.442560 2.446714 0.000000 9 H 3.456038 3.996149 2.635352 0.000000 10 H 3.302473 4.917880 4.358199 2.343361 0.000000 11 H 2.113187 4.306579 5.034627 3.999336 2.483996 12 H 1.087841 2.504415 4.308168 4.470002 4.199061 13 H 3.106264 4.514447 4.011121 3.025811 1.740228 14 H 3.842016 4.216052 2.484450 1.748912 2.696475 15 C 3.998191 4.842395 4.998965 5.363989 4.490388 16 C 3.729467 4.098774 4.800573 5.753041 5.265116 17 C 3.963518 3.655174 4.023945 5.499896 5.552812 18 C 4.375032 4.208957 3.669164 4.905742 5.054429 19 H 3.880681 4.364943 5.525624 6.430160 5.794912 20 H 4.331503 3.475894 4.075480 5.965885 6.321255 21 O 4.423500 5.680707 5.897783 5.800896 4.441835 22 O 5.096536 4.588012 3.477210 4.953655 5.530434 23 O 4.382150 4.879392 4.365718 4.842669 4.382829 11 12 13 14 15 11 H 0.000000 12 H 2.444140 0.000000 13 H 2.633020 4.033735 0.000000 14 H 4.359567 4.927421 2.351332 0.000000 15 C 4.027038 4.524025 2.809325 4.260258 0.000000 16 C 4.360472 4.023084 3.739340 4.829560 1.487555 17 C 5.056200 4.398945 4.064249 4.456455 2.288711 18 C 5.237065 5.093291 3.500801 3.514979 2.265734 19 H 4.426862 3.879446 4.408612 5.706056 2.256136 20 H 5.742332 4.640380 4.962092 5.053038 3.354205 21 O 3.849853 4.874388 2.895891 4.821666 1.198844 22 O 6.098893 5.896104 4.140646 3.450802 3.407165 23 O 4.647887 5.136975 2.672677 3.414205 1.395101 16 17 18 19 20 16 C 0.000000 17 C 1.336449 0.000000 18 C 2.290711 1.488878 0.000000 19 H 1.081812 2.192595 3.356228 0.000000 20 H 2.192500 1.081768 2.256769 2.721392 0.000000 21 O 2.439196 3.456319 3.406968 2.834276 4.499317 22 O 3.457521 2.439701 1.198367 4.500469 2.834007 23 O 2.326423 2.326106 1.395348 3.348496 3.348059 21 22 23 21 O 0.000000 22 O 4.489303 0.000000 23 O 2.273749 2.275037 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0657394 0.6786002 0.5765643 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 768.8161672877 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= 1.08D-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= 0.000153 0.000000 0.000074 Rot= 1.000000 -0.000001 -0.000098 0.000003 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) = -612.710581751 A.U. after 11 cycles NFock= 11 Conv=0.33D-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=274641718. 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= 2.49D-01 1.65D-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= 2.46D-02 3.23D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.87D-04 2.55D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.43D-07 9.33D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.51D-10 2.97D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.49D-13 7.08D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.78D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.39D-15 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 -0.000639139 -0.000106077 -0.000071590 2 6 -0.000443159 -0.000012491 0.000196908 3 6 0.000954422 0.000054273 0.000540311 4 6 -0.000226899 0.000076959 0.000155030 5 6 0.000417355 0.000015609 0.000392875 6 6 0.000214892 0.000085957 0.000232715 7 1 -0.000141864 -0.000063940 0.000048773 8 1 -0.000087463 -0.000059896 0.000007331 9 1 -0.000152940 -0.000180852 -0.000332493 10 1 -0.000163728 0.000064943 -0.000133784 11 1 0.000079869 0.000049735 0.000050638 12 1 0.000041172 0.000025307 0.000045993 13 1 0.000189060 0.000153900 -0.000079634 14 1 0.000470502 -0.000139125 -0.000041102 15 6 -0.000114467 0.000000093 -0.000146922 16 6 -0.000284786 0.000018587 -0.000198223 17 6 -0.000181381 0.000011939 -0.000152892 18 6 0.000008614 0.000005026 -0.000086516 19 1 -0.000037229 0.000004130 -0.000018600 20 1 -0.000019959 0.000001708 -0.000013789 21 8 -0.000059486 0.000003112 -0.000190514 22 8 0.000155058 -0.000002390 -0.000070303 23 8 0.000021556 -0.000006507 -0.000134213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954422 RMS 0.000217715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000685 at pt 11 Maximum DWI gradient std dev = 0.165161283 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27882 NET REACTION COORDINATE UP TO THIS POINT = 15.33369 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.223576 0.726258 -0.618021 2 6 0 1.828430 1.425933 0.458733 3 6 0 1.609106 0.765097 1.800426 4 6 0 1.360180 -0.762231 1.720704 5 6 0 2.003639 -1.426515 0.525787 6 6 0 2.389601 -0.729716 -0.555994 7 1 0 2.438657 1.232772 -1.556788 8 1 0 1.724229 2.507771 0.407255 9 1 0 2.500271 0.966398 2.418214 10 1 0 1.715139 -1.238520 2.643330 11 1 0 2.104066 -2.509853 0.547227 12 1 0 2.822927 -1.238828 -1.414154 13 1 0 0.280386 -0.970983 1.693910 14 1 0 0.775371 1.247895 2.325018 15 6 0 -1.590451 -1.132618 -0.379422 16 6 0 -1.164186 -0.665307 -1.725805 17 6 0 -1.142722 0.670891 -1.715404 18 6 0 -1.567644 1.132977 -0.365247 19 1 0 -0.917049 -1.355745 -2.521144 20 1 0 -0.878315 1.365287 -2.501629 21 8 0 -1.726614 -2.245441 0.045143 22 8 0 -1.702995 2.243821 0.063342 23 8 0 -1.825709 -0.002348 0.403783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343534 0.000000 3 C 2.495590 1.511605 0.000000 4 C 2.903565 2.569026 1.549533 0.000000 5 C 2.447673 2.858611 2.565839 1.511006 0.000000 6 C 1.466722 2.447735 2.897647 2.498823 1.343408 7 H 1.088164 2.114713 3.489665 3.985612 3.405608 8 H 2.115260 1.088063 2.234075 3.542682 3.945977 9 H 3.058259 2.121818 1.102886 2.185060 3.090948 10 H 3.841259 3.447407 2.176284 1.097308 2.145358 11 H 3.441584 3.946419 3.541299 2.232621 1.088194 12 H 2.203320 3.405537 3.977765 3.492007 2.114198 13 H 3.464338 3.109230 2.188794 1.100114 2.131108 14 H 3.321277 2.150268 1.096998 2.178946 3.449398 15 C 4.249606 4.351716 4.311638 3.640595 3.717965 16 C 3.826300 4.254556 4.708664 4.273201 3.960331 17 C 3.541084 3.758285 4.465702 4.486111 4.395639 18 C 3.821343 3.506863 3.862282 4.063885 4.483192 19 H 4.221391 4.914779 5.436488 4.850907 4.221282 20 H 3.684842 4.011718 5.005514 5.231184 5.026437 21 O 4.987462 5.127220 4.824043 3.812573 3.849214 22 O 4.264412 3.646400 4.021703 4.600678 5.236827 23 O 4.239299 3.923740 3.786494 3.530098 4.087425 6 7 8 9 10 6 C 0.000000 7 H 2.203487 0.000000 8 H 3.442658 2.448162 0.000000 9 H 3.425634 3.984394 2.649911 0.000000 10 H 3.308996 4.926637 4.362891 2.351335 0.000000 11 H 2.113649 4.306514 5.033927 3.967606 2.482177 12 H 1.087845 2.505357 4.308327 4.433304 4.205993 13 H 3.093390 4.481262 3.980188 3.034131 1.741118 14 H 3.849275 4.223171 2.483029 1.750202 2.677079 15 C 4.004287 4.818191 4.985819 5.382066 4.480532 16 C 3.741925 4.075751 4.791797 5.767461 5.263880 17 C 3.972812 3.628656 4.012383 5.517746 5.550836 18 C 4.377876 4.180930 3.650102 4.931869 5.045017 19 H 3.897135 4.346397 5.520745 6.439540 5.797753 20 H 4.342097 3.451461 4.066953 5.981539 6.322690 21 O 4.427416 5.658059 5.884936 5.814975 4.428332 22 O 5.096551 4.560737 3.454534 4.984443 5.519662 23 O 4.383956 4.853265 4.347732 4.869343 4.368214 11 12 13 14 15 11 H 0.000000 12 H 2.445257 0.000000 13 H 2.647417 4.024465 0.000000 14 H 4.364247 4.935352 2.359392 0.000000 15 C 4.050297 4.534298 2.797295 4.310214 0.000000 16 C 4.387539 4.040189 3.724873 4.881741 1.487558 17 C 5.077230 4.411820 4.042821 4.509659 2.288658 18 C 5.252074 5.099293 3.475916 3.569377 2.265754 19 H 4.458026 3.902117 4.398700 5.755737 2.256153 20 H 5.762536 4.654375 4.939968 5.103428 3.354166 21 O 3.872482 4.882740 2.893220 4.864273 1.198820 22 O 6.109441 5.898798 4.114306 3.499905 3.407205 23 O 4.663828 5.142334 2.652982 3.466968 1.395086 16 17 18 19 20 16 C 0.000000 17 C 1.336411 0.000000 18 C 2.290792 1.488961 0.000000 19 H 1.081824 2.192578 3.356323 0.000000 20 H 2.192473 1.081779 2.256827 2.721378 0.000000 21 O 2.439140 3.456218 3.406964 2.834216 4.499224 22 O 3.457512 2.439662 1.198325 4.500461 2.833901 23 O 2.326430 2.326085 1.395338 3.348513 3.348044 21 22 23 21 O 0.000000 22 O 4.489361 0.000000 23 O 2.273743 2.275134 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0669478 0.6772596 0.5756158 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 768.6990617112 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= 0.000199 0.000006 0.000096 Rot= 1.000000 -0.000004 -0.000103 0.000007 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) = -612.710742586 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=274641718. 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= 2.49D-01 1.65D-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= 2.38D-02 2.99D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.89D-04 2.48D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.47D-07 9.10D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.64D-10 3.00D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.56D-13 6.15D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.80D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 -0.000601945 -0.000095782 -0.000042781 2 6 -0.000351087 -0.000011888 0.000224323 3 6 0.000941395 0.000054923 0.000512512 4 6 -0.000124735 0.000090155 0.000185041 5 6 0.000395417 0.000020611 0.000365866 6 6 0.000166792 0.000083530 0.000215884 7 1 -0.000136028 -0.000065319 0.000058773 8 1 -0.000075058 -0.000056527 0.000014409 9 1 -0.000158748 -0.000157199 -0.000299044 10 1 -0.000130221 0.000056569 -0.000113949 11 1 0.000073450 0.000049493 0.000047110 12 1 0.000033088 0.000022976 0.000039007 13 1 0.000177108 0.000132521 -0.000058010 14 1 0.000439252 -0.000137555 -0.000063669 15 6 -0.000128876 -0.000002451 -0.000154592 16 6 -0.000286277 0.000015072 -0.000201688 17 6 -0.000191247 0.000009075 -0.000160169 18 6 -0.000012563 0.000001269 -0.000098447 19 1 -0.000036714 0.000003838 -0.000018677 20 1 -0.000020594 0.000001376 -0.000014448 21 8 -0.000099615 -0.000001890 -0.000207534 22 8 0.000132551 -0.000006915 -0.000083798 23 8 -0.000005344 -0.000005881 -0.000146122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941395 RMS 0.000206946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000669 at pt 11 Maximum DWI gradient std dev = 0.163240546 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27875 NET REACTION COORDINATE UP TO THIS POINT = 15.61244 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.209880 0.724969 -0.617736 2 6 0 1.821526 1.425063 0.461514 3 6 0 1.630182 0.762623 1.806816 4 6 0 1.360508 -0.759316 1.722505 5 6 0 2.013021 -1.425721 0.533590 6 6 0 2.392645 -0.728841 -0.550673 7 1 0 2.407983 1.229341 -1.561416 8 1 0 1.705796 2.505557 0.408078 9 1 0 2.541311 0.947318 2.400463 10 1 0 1.695824 -1.241524 2.649156 11 1 0 2.123805 -2.507897 0.559401 12 1 0 2.831573 -1.236166 -1.407047 13 1 0 0.278158 -0.951454 1.679097 14 1 0 0.817075 1.251716 2.356892 15 6 0 -1.593587 -1.132624 -0.383126 16 6 0 -1.170934 -0.665024 -1.730574 17 6 0 -1.147383 0.671091 -1.719282 18 6 0 -1.568074 1.132951 -0.367631 19 1 0 -0.926944 -1.355297 -2.527044 20 1 0 -0.884276 1.365648 -2.505821 21 8 0 -1.728697 -2.245550 0.041417 22 8 0 -1.700904 2.243744 0.061767 23 8 0 -1.825959 -0.002529 0.401188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343775 0.000000 3 C 2.493175 1.511712 0.000000 4 C 2.898493 2.564010 1.547945 0.000000 5 C 2.447401 2.858117 2.560571 1.511088 0.000000 6 C 1.466787 2.447448 2.891984 2.496712 1.343645 7 H 1.088195 2.115298 3.488235 3.979460 3.405055 8 H 2.115866 1.087987 2.236068 3.536430 3.945261 9 H 3.044472 2.122700 1.103035 2.183237 3.065228 10 H 3.847587 3.451414 2.174960 1.097107 2.147129 11 H 3.441582 3.945773 3.534970 2.234495 1.088138 12 H 2.203534 3.404975 3.970820 3.490775 2.114717 13 H 3.437643 3.084206 2.186857 1.100129 2.132338 14 H 3.326528 2.152076 1.096786 2.177617 3.453026 15 C 4.239346 4.349502 4.333646 3.646877 3.732813 16 C 3.821047 4.257761 4.732606 4.282621 3.980285 17 C 3.533769 3.760155 4.489611 4.492380 4.411373 18 C 3.808141 3.501742 3.885125 4.065210 4.492576 19 H 4.220501 4.920972 5.459562 4.862745 4.244506 20 H 3.680916 4.016214 5.028416 5.237677 5.042230 21 O 4.977033 5.123862 4.842294 3.818133 3.861970 22 O 4.250016 3.638344 4.041663 4.598767 5.242216 23 O 4.225572 3.917372 3.808695 3.531597 4.096435 6 7 8 9 10 6 C 0.000000 7 H 2.203705 0.000000 8 H 3.442716 2.449632 0.000000 9 H 3.397178 3.974141 2.663792 0.000000 10 H 3.314711 4.933686 4.366136 2.359603 0.000000 11 H 2.114138 4.306457 5.033125 3.937300 2.480714 12 H 1.087847 2.506389 4.308426 4.398748 4.212212 13 H 3.080988 4.448927 3.950262 3.040982 1.742106 14 H 3.854733 4.229023 2.481899 1.751441 2.659673 15 C 4.010131 4.793725 4.974765 5.401103 4.475133 16 C 3.754375 4.052886 4.785603 5.783242 5.266183 17 C 3.982117 3.602387 4.003943 5.536702 5.552042 18 C 4.380304 4.152522 3.633731 4.958210 5.039063 19 H 3.913842 4.328340 5.518374 6.450671 5.803869 20 H 4.352895 3.427747 4.061856 5.998439 6.326772 21 O 4.431302 5.635252 5.873943 5.830307 4.419923 22 O 5.095928 4.532845 3.434251 5.014639 5.511754 23 O 4.385224 4.826550 4.331725 4.896158 4.357915 11 12 13 14 15 11 H 0.000000 12 H 2.446458 0.000000 13 H 2.661324 4.015629 0.000000 14 H 4.367288 4.941153 2.367234 0.000000 15 C 4.074155 4.543256 2.790880 4.359365 0.000000 16 C 4.415368 4.055975 3.715880 4.932895 1.487582 17 C 5.098925 4.423484 4.026637 4.561954 2.288624 18 C 5.267365 5.103919 3.455779 3.622991 2.265771 19 H 4.490179 3.923651 4.393971 5.804391 2.256187 20 H 5.783467 4.667363 4.922779 5.153014 3.354149 21 O 3.896012 4.890088 2.895539 4.906450 1.198790 22 O 6.119978 5.900045 4.091666 3.548512 3.407243 23 O 4.680015 5.146278 2.638336 3.519025 1.395084 16 17 18 19 20 16 C 0.000000 17 C 1.336371 0.000000 18 C 2.290862 1.489046 0.000000 19 H 1.081837 2.192560 3.356410 0.000000 20 H 2.192443 1.081793 2.256897 2.721362 0.000000 21 O 2.439080 3.456123 3.406962 2.834140 4.499135 22 O 3.457497 2.439623 1.198285 4.500450 2.833803 23 O 2.326449 2.326075 1.395314 3.348545 3.348040 21 22 23 21 O 0.000000 22 O 4.489426 0.000000 23 O 2.273772 2.275212 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0681972 0.6755090 0.5743646 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 768.5002091766 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= 0.000241 0.000014 0.000131 Rot= 1.000000 -0.000013 -0.000107 0.000011 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) = -612.710887676 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=274641718. 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= 2.49D-01 1.65D-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= 2.34D-02 2.75D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.89D-04 2.44D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.54D-07 9.78D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.82D-10 3.02D-06. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.62D-13 6.25D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.73D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.000527805 -0.000079433 -0.000008751 2 6 -0.000240425 -0.000013295 0.000236409 3 6 0.000865696 0.000058053 0.000456710 4 6 -0.000000550 0.000090338 0.000215588 5 6 0.000359976 0.000024457 0.000319566 6 6 0.000105319 0.000071803 0.000188185 7 1 -0.000122592 -0.000064356 0.000069277 8 1 -0.000058420 -0.000049909 0.000020715 9 1 -0.000154649 -0.000123925 -0.000249102 10 1 -0.000090062 0.000045447 -0.000085787 11 1 0.000063591 0.000047563 0.000040496 12 1 0.000022131 0.000018460 0.000029051 13 1 0.000153978 0.000102297 -0.000032120 14 1 0.000380920 -0.000122892 -0.000073861 15 6 -0.000136669 -0.000003689 -0.000157224 16 6 -0.000284971 0.000012155 -0.000201055 17 6 -0.000204399 0.000007724 -0.000165004 18 6 -0.000028209 -0.000002155 -0.000105519 19 1 -0.000036172 0.000003879 -0.000018099 20 1 -0.000021999 0.000001118 -0.000014788 21 8 -0.000133462 -0.000005663 -0.000217685 22 8 0.000108016 -0.000010454 -0.000094501 23 8 -0.000019244 -0.000007524 -0.000152501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865696 RMS 0.000187146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000377 at pt 17 Maximum DWI gradient std dev = 0.160915455 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27861 NET REACTION COORDINATE UP TO THIS POINT = 15.89105 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.196442 0.723676 -0.616704 2 6 0 1.816410 1.424243 0.465454 3 6 0 1.651630 0.760492 1.813708 4 6 0 1.363939 -0.756519 1.726173 5 6 0 2.022620 -1.424865 0.541640 6 6 0 2.394522 -0.727992 -0.545550 7 1 0 2.377559 1.225927 -1.564940 8 1 0 1.690226 2.503424 0.410645 9 1 0 2.579914 0.930841 2.384785 10 1 0 1.683428 -1.243589 2.655633 11 1 0 2.143167 -2.505838 0.571443 12 1 0 2.837214 -1.233554 -1.401028 13 1 0 0.279652 -0.934016 1.669742 14 1 0 0.857613 1.254720 2.386168 15 6 0 -1.597352 -1.132677 -0.387431 16 6 0 -1.178731 -0.664738 -1.736075 17 6 0 -1.153168 0.671290 -1.723904 18 6 0 -1.568969 1.132860 -0.370549 19 1 0 -0.938279 -1.354822 -2.533803 20 1 0 -0.891733 1.366031 -2.510859 21 8 0 -1.731712 -2.245728 0.036921 22 8 0 -1.698956 2.243594 0.059774 23 8 0 -1.826353 -0.002771 0.398144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343981 0.000000 3 C 2.490999 1.511789 0.000000 4 C 2.893632 2.559271 1.546529 0.000000 5 C 2.447081 2.857577 2.555695 1.511180 0.000000 6 C 1.466846 2.447133 2.886793 2.494723 1.343848 7 H 1.088215 2.115825 3.486956 3.973530 3.404462 8 H 2.116413 1.087914 2.237830 3.530482 3.944503 9 H 3.032969 2.123727 1.103114 2.181639 3.042550 10 H 3.852466 3.454258 2.173980 1.096907 2.148692 11 H 3.441553 3.945066 3.528987 2.236228 1.088082 12 H 2.203748 3.404363 3.964386 3.489626 2.115212 13 H 3.413189 3.061588 2.185042 1.100168 2.133421 14 H 3.330421 2.153409 1.096555 2.176474 3.455387 15 C 4.229832 4.349600 4.357176 3.657603 3.748699 16 C 3.817391 4.263970 4.758485 4.296598 4.001803 17 C 3.528246 3.765451 4.515479 4.503055 4.428565 18 C 3.795569 3.499228 3.909207 4.070375 4.502618 19 H 4.221599 4.930219 5.484800 4.879095 4.269682 20 H 3.679303 4.024409 5.053440 5.248402 5.059675 21 O 4.967391 5.122646 4.862236 3.828103 3.876025 22 O 4.235788 3.632315 4.062303 4.599880 5.247850 23 O 4.211949 3.912879 3.831809 3.536914 4.105794 6 7 8 9 10 6 C 0.000000 7 H 2.203915 0.000000 8 H 3.442731 2.450992 0.000000 9 H 3.372382 3.965898 2.676152 0.000000 10 H 3.319498 4.938983 4.368080 2.367528 0.000000 11 H 2.114613 4.306407 5.032268 3.910207 2.479613 12 H 1.087847 2.507428 4.308451 4.368431 4.217561 13 H 3.069632 4.419246 3.923142 3.046340 1.743102 14 H 3.858524 4.233475 2.480967 1.752490 2.645019 15 C 4.015449 4.769639 4.966521 5.421516 4.476166 16 C 3.766894 4.031265 4.782946 5.801273 5.273909 17 C 3.991568 3.577559 3.999739 5.557391 5.558182 18 C 4.382084 4.124357 3.620921 4.984568 5.038192 19 H 3.931110 4.312047 5.519500 6.464863 5.815150 20 H 4.364269 3.406269 4.061449 6.017397 6.335157 21 O 4.434930 5.612883 5.865474 5.847493 4.418724 22 O 5.094439 4.504811 3.417189 5.043583 5.508126 23 O 4.385464 4.799612 4.318275 4.922760 4.353671 11 12 13 14 15 11 H 0.000000 12 H 2.447662 0.000000 13 H 2.673869 4.007552 0.000000 14 H 4.368944 4.945016 2.374420 0.000000 15 C 4.098353 4.550047 2.791875 4.406741 0.000000 16 C 4.444018 4.069843 3.714697 4.982359 1.487632 17 C 5.121385 4.433489 4.018310 4.612627 2.288614 18 C 5.282748 5.106491 3.442697 3.674594 2.265777 19 H 4.523572 3.943631 4.396615 5.851585 2.256244 20 H 5.805392 4.679168 4.913225 5.201296 3.354159 21 O 3.920212 4.895639 2.903838 4.947393 1.198754 22 O 6.130320 5.899266 4.074812 3.595279 3.407275 23 O 4.696006 5.147883 2.630482 3.568921 1.395083 16 17 18 19 20 16 C 0.000000 17 C 1.336327 0.000000 18 C 2.290917 1.489129 0.000000 19 H 1.081852 2.192543 3.356486 0.000000 20 H 2.192414 1.081809 2.256977 2.721347 0.000000 21 O 2.439023 3.456040 3.406959 2.834056 4.499061 22 O 3.457470 2.439576 1.198251 4.500430 2.833705 23 O 2.326479 2.326074 1.395275 3.348587 3.348049 21 22 23 21 O 0.000000 22 O 4.489500 0.000000 23 O 2.273828 2.275276 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0694036 0.6732555 0.5727425 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 768.1871324105 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= 0.000279 0.000023 0.000186 Rot= 1.000000 -0.000023 -0.000108 0.000014 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) = -612.711012537 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=274641718. 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= 2.49D-01 1.65D-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= 2.35D-02 2.68D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.89D-04 2.47D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.63D-07 9.95D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.05D-10 3.03D-06. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.83D-13 6.66D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.86D-16 2.95D-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 -0.000429124 -0.000057686 0.000026734 2 6 -0.000136825 -0.000015961 0.000229407 3 6 0.000741347 0.000062127 0.000379361 4 6 0.000123660 0.000079473 0.000236558 5 6 0.000314906 0.000028776 0.000261156 6 6 0.000040280 0.000051038 0.000158664 7 1 -0.000102904 -0.000059424 0.000076132 8 1 -0.000040631 -0.000040186 0.000024538 9 1 -0.000132073 -0.000086741 -0.000190279 10 1 -0.000046382 0.000029924 -0.000048681 11 1 0.000051564 0.000041950 0.000031660 12 1 0.000010223 0.000011753 0.000017914 13 1 0.000116826 0.000070345 -0.000007464 14 1 0.000306975 -0.000095862 -0.000065226 15 6 -0.000135901 -0.000003697 -0.000154407 16 6 -0.000279840 0.000009309 -0.000196229 17 6 -0.000215893 0.000007344 -0.000166186 18 6 -0.000039007 -0.000003061 -0.000109198 19 1 -0.000035674 0.000004271 -0.000016736 20 1 -0.000023754 0.000000820 -0.000014662 21 8 -0.000155011 -0.000008522 -0.000219221 22 8 0.000083947 -0.000013861 -0.000102487 23 8 -0.000016710 -0.000012127 -0.000151348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741347 RMS 0.000162301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000341 at pt 9 Maximum DWI gradient std dev = 0.153509344 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27838 NET REACTION COORDINATE UP TO THIS POINT = 16.16943 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.183869 0.722469 -0.614792 2 6 0 1.813252 1.423553 0.470487 3 6 0 1.672831 0.758951 1.821116 4 6 0 1.370803 -0.754014 1.732057 5 6 0 2.032059 -1.424002 0.549759 6 6 0 2.394910 -0.727273 -0.540766 7 1 0 2.348806 1.222783 -1.566998 8 1 0 1.678258 2.501562 0.414904 9 1 0 2.615320 0.918007 2.371888 10 1 0 1.679547 -1.244664 2.663060 11 1 0 2.161069 -2.503848 0.582802 12 1 0 2.838900 -1.231314 -1.396471 13 1 0 0.285039 -0.919806 1.667278 14 1 0 0.895677 1.257135 2.412569 15 6 0 -1.601625 -1.132784 -0.392329 16 6 0 -1.187678 -0.664454 -1.742368 17 6 0 -1.160270 0.671484 -1.729364 18 6 0 -1.570309 1.132695 -0.374043 19 1 0 -0.951293 -1.354324 -2.541520 20 1 0 -0.901084 1.366438 -2.516900 21 8 0 -1.735579 -2.245984 0.031658 22 8 0 -1.697219 2.243361 0.057292 23 8 0 -1.826582 -0.003100 0.394700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344138 0.000000 3 C 2.489204 1.511824 0.000000 4 C 2.889425 2.555213 1.545385 0.000000 5 C 2.446745 2.857049 2.551602 1.511281 0.000000 6 C 1.466891 2.446837 2.882490 2.493037 1.344000 7 H 1.088216 2.116240 3.485885 3.968372 3.403889 8 H 2.116858 1.087849 2.239230 3.525364 3.943781 9 H 3.024011 2.124668 1.103148 2.180335 3.024128 10 H 3.855939 3.456101 2.173336 1.096736 2.149992 11 H 3.441492 3.944372 3.523869 2.237683 1.088027 12 H 2.203941 3.403793 3.959007 3.488669 2.115640 13 H 3.392708 3.042873 2.183543 1.100257 2.134277 14 H 3.333200 2.154373 1.096345 2.175675 3.456866 15 C 4.221542 4.352091 4.381787 3.673119 3.765102 16 C 3.816060 4.273417 4.786127 4.315724 4.024608 17 C 3.525356 3.774492 4.543128 4.518828 4.447069 18 C 3.784191 3.499474 3.934001 4.079885 4.512999 19 H 4.225470 4.942823 5.512218 4.900608 4.296656 20 H 3.680985 4.036752 5.080596 5.264163 5.078807 21 O 4.959000 5.123697 4.883549 3.842777 3.890909 22 O 4.222281 3.628529 4.083109 4.604546 5.253531 23 O 4.198719 3.910176 3.855032 3.546218 4.114864 6 7 8 9 10 6 C 0.000000 7 H 2.204086 0.000000 8 H 3.442712 2.452110 0.000000 9 H 3.352474 3.959639 2.686172 0.000000 10 H 3.323242 4.942630 4.369029 2.374363 0.000000 11 H 2.115018 4.306351 5.031443 3.887964 2.478887 12 H 1.087849 2.508359 4.308425 4.343973 4.221856 13 H 3.060079 4.394356 3.900674 3.050286 1.744067 14 H 3.861058 4.236711 2.480262 1.753235 2.633667 15 C 4.019796 4.747046 4.961625 5.443277 4.484865 16 C 3.779250 4.012373 4.784461 5.821863 5.288235 17 C 4.001073 3.555827 4.000539 5.579975 5.570420 18 C 4.382949 4.097648 3.612398 5.010561 5.043550 19 H 3.948833 4.299049 5.524747 6.482731 5.832752 20 H 4.376335 3.388913 4.066569 6.038744 6.348976 21 O 4.437915 5.591980 5.860064 5.866672 4.426060 22 O 5.091941 4.477747 3.404174 5.070691 5.509891 23 O 4.384121 4.773354 4.307858 4.948556 4.356590 11 12 13 14 15 11 H 0.000000 12 H 2.448738 0.000000 13 H 2.684169 4.000725 0.000000 14 H 4.369698 4.947452 2.380633 0.000000 15 C 4.121718 4.553709 2.801221 4.451481 0.000000 16 C 4.472571 4.080969 3.722874 5.029551 1.487713 17 C 5.143941 4.441263 4.019738 4.661064 2.288633 18 C 5.297469 5.106371 3.438324 3.723141 2.265770 19 H 4.557366 3.961292 4.408095 5.896950 2.256331 20 H 5.827868 4.689473 4.913364 5.247853 3.354202 21 O 3.943871 4.898465 2.918372 4.986391 1.198717 22 O 6.139914 5.896030 4.065345 3.639105 3.407294 23 O 4.710677 5.146215 2.630351 3.615340 1.395065 16 17 18 19 20 16 C 0.000000 17 C 1.336282 0.000000 18 C 2.290953 1.489209 0.000000 19 H 1.081869 2.192525 3.356546 0.000000 20 H 2.192387 1.081828 2.257063 2.721337 0.000000 21 O 2.438975 3.455979 3.406960 2.833973 4.499013 22 O 3.457427 2.439519 1.198221 4.500396 2.833600 23 O 2.326510 2.326088 1.395233 3.348630 3.348074 21 22 23 21 O 0.000000 22 O 4.489581 0.000000 23 O 2.273897 2.275339 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0704783 0.6705080 0.5707506 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 767.7466169048 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= 0.000310 0.000034 0.000253 Rot= 1.000000 -0.000029 -0.000103 0.000017 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) = -612.711118489 A.U. after 11 cycles NFock= 11 Conv=0.43D-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=274641718. 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= 2.50D-01 1.65D-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= 2.40D-02 2.64D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.87D-04 2.49D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.74D-07 1.00D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.31D-10 3.05D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.29D-13 6.93D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.49D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 -0.000336388 -0.000034287 0.000057110 2 6 -0.000057800 -0.000017272 0.000209566 3 6 0.000617382 0.000063051 0.000305593 4 6 0.000214416 0.000066933 0.000240034 5 6 0.000265176 0.000033619 0.000204702 6 6 -0.000015141 0.000026849 0.000135775 7 1 -0.000082123 -0.000049598 0.000074029 8 1 -0.000025500 -0.000028204 0.000024781 9 1 -0.000096408 -0.000055265 -0.000135722 10 1 -0.000009795 0.000013468 -0.000012604 11 1 0.000039894 0.000031554 0.000023025 12 1 -0.000000385 0.000005062 0.000009713 13 1 0.000075572 0.000044039 0.000009781 14 1 0.000232686 -0.000069007 -0.000048052 15 6 -0.000126946 -0.000003856 -0.000147379 16 6 -0.000270552 0.000006184 -0.000187455 17 6 -0.000222514 0.000007329 -0.000163276 18 6 -0.000044461 -0.000002201 -0.000108996 19 1 -0.000035040 0.000004857 -0.000014631 20 1 -0.000025400 0.000000326 -0.000013917 21 8 -0.000158813 -0.000010387 -0.000211720 22 8 0.000061686 -0.000016984 -0.000107546 23 8 0.000000455 -0.000016212 -0.000142813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617382 RMS 0.000139861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 11 Maximum DWI gradient std dev = 0.136411487 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27829 NET REACTION COORDINATE UP TO THIS POINT = 16.44772 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.172515 0.721441 -0.612072 2 6 0 1.811936 1.423058 0.476377 3 6 0 1.693316 0.758030 1.828889 4 6 0 1.380489 -0.751873 1.739844 5 6 0 2.040830 -1.423195 0.557660 6 6 0 2.393738 -0.726735 -0.536418 7 1 0 2.322621 1.220118 -1.567572 8 1 0 1.670030 2.500112 0.420557 9 1 0 2.647386 0.908761 2.361816 10 1 0 1.683477 -1.244975 2.671304 11 1 0 2.176599 -2.502093 0.592995 12 1 0 2.836551 -1.229625 -1.393418 13 1 0 0.293501 -0.908897 1.671287 14 1 0 0.930634 1.259143 2.436190 15 6 0 -1.606084 -1.132945 -0.397615 16 6 0 -1.197589 -0.664195 -1.749283 17 6 0 -1.168600 0.671659 -1.735543 18 6 0 -1.571980 1.132467 -0.378008 19 1 0 -0.965820 -1.353834 -2.550008 20 1 0 -0.912368 1.366845 -2.523869 21 8 0 -1.739898 -2.246309 0.025885 22 8 0 -1.695792 2.243056 0.054344 23 8 0 -1.826275 -0.003514 0.391055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344249 0.000000 3 C 2.487823 1.511827 0.000000 4 C 2.886082 2.552022 1.544538 0.000000 5 C 2.446442 2.856598 2.548437 1.511384 0.000000 6 C 1.466928 2.446601 2.879201 2.491721 1.344101 7 H 1.088205 2.116533 3.485039 3.964261 3.403399 8 H 2.117188 1.087796 2.240266 3.521329 3.943175 9 H 3.017384 2.125408 1.103169 2.179353 3.010133 10 H 3.858304 3.457254 2.172968 1.096617 2.151035 11 H 3.441420 3.943778 3.519858 2.238822 1.087981 12 H 2.204110 3.403336 3.954873 3.487936 2.115975 13 H 3.376748 3.028443 2.182422 1.100409 2.134906 14 H 3.335160 2.155093 1.096181 2.175190 3.457794 15 C 4.214564 4.356590 4.406716 3.692366 3.781108 16 C 3.817176 4.285723 4.814911 4.339145 4.047891 17 C 3.525296 3.786923 4.572002 4.539010 4.466277 18 C 3.774251 3.502186 3.958883 4.093056 4.523193 19 H 4.232198 4.958433 5.541273 4.926495 4.324621 20 H 3.686193 4.052958 5.109476 5.284449 5.099169 21 O 4.951919 5.126667 4.905490 3.861063 3.905663 22 O 4.209896 3.626936 4.103701 4.612376 5.258998 23 O 4.185946 3.908832 3.877478 3.558456 4.122833 6 7 8 9 10 6 C 0.000000 7 H 2.204218 0.000000 8 H 3.442688 2.452941 0.000000 9 H 3.337506 3.955061 2.693717 0.000000 10 H 3.326037 4.945024 4.369408 2.379807 0.000000 11 H 2.115329 4.306301 5.030746 3.870955 2.478484 12 H 1.087856 2.509122 4.308389 4.325535 4.225136 13 H 3.052563 4.374957 3.883363 3.053111 1.744997 14 H 3.862743 4.239017 2.479816 1.753721 2.625387 15 C 4.022791 4.726567 4.959983 5.465806 4.500225 16 C 3.791119 3.996941 4.790019 5.844584 5.308431 17 C 4.010444 3.538029 4.006224 5.604134 5.588213 18 C 4.382767 4.073164 3.608156 5.035845 5.054556 19 H 3.966664 4.290018 5.533973 6.503891 5.855998 20 H 4.389007 3.376565 4.077097 6.062311 6.367875 21 O 4.439846 5.573086 5.857635 5.887215 4.440766 22 O 5.088508 4.452489 3.395430 5.095878 5.516729 23 O 4.380841 4.748351 4.300368 4.972906 4.365676 11 12 13 14 15 11 H 0.000000 12 H 2.449602 0.000000 13 H 2.692033 3.995295 0.000000 14 H 4.369976 4.948977 2.385668 0.000000 15 C 4.143014 4.553897 2.817619 4.493047 0.000000 16 C 4.499920 4.089087 3.739456 5.074125 1.487818 17 C 5.165767 4.446702 4.030185 4.706939 2.288676 18 C 5.310812 5.103497 3.441918 3.768134 2.265754 19 H 4.590398 3.976323 4.427549 5.940231 2.256441 20 H 5.850234 4.698294 4.922647 5.292489 3.354273 21 O 3.965601 4.898158 2.937810 5.022897 1.198681 22 O 6.148333 5.890472 4.062832 3.679591 3.407301 23 O 4.722995 5.140976 2.636696 3.657516 1.395027 16 17 18 19 20 16 C 0.000000 17 C 1.336238 0.000000 18 C 2.290973 1.489282 0.000000 19 H 1.081887 2.192509 3.356592 0.000000 20 H 2.192363 1.081848 2.257153 2.721330 0.000000 21 O 2.438935 3.455943 3.406971 2.833890 4.498992 22 O 3.457366 2.439450 1.198192 4.500347 2.833492 23 O 2.326541 2.326115 1.395197 3.348671 3.348117 21 22 23 21 O 0.000000 22 O 4.489672 0.000000 23 O 2.273970 2.275407 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0713945 0.6674195 0.5684904 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 767.2039875153 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= 0.000318 0.000042 0.000311 Rot= 1.000000 -0.000031 -0.000101 0.000020 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) = -612.711209984 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=274641718. 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= 2.50D-01 1.66D-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 2.60D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.84D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.85D-07 1.01D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.60D-10 3.07D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.61D-13 6.82D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.84D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 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 -0.000267563 -0.000014347 0.000078082 2 6 -0.000005632 -0.000017952 0.000186351 3 6 0.000520669 0.000057099 0.000249572 4 6 0.000256667 0.000055001 0.000230249 5 6 0.000216269 0.000036372 0.000160293 6 6 -0.000053712 0.000007121 0.000118836 7 1 -0.000064858 -0.000038136 0.000065660 8 1 -0.000014761 -0.000017326 0.000022778 9 1 -0.000062452 -0.000034425 -0.000094290 10 1 0.000011452 0.000003081 0.000008159 11 1 0.000030320 0.000020462 0.000016581 12 1 -0.000008824 0.000001283 0.000006967 13 1 0.000048027 0.000027416 0.000018657 14 1 0.000170381 -0.000048198 -0.000032856 15 6 -0.000111973 -0.000004421 -0.000137336 16 6 -0.000258026 0.000003254 -0.000175564 17 6 -0.000223701 0.000007562 -0.000156816 18 6 -0.000044708 -0.000002088 -0.000105103 19 1 -0.000034143 0.000005506 -0.000012005 20 1 -0.000026704 -0.000000421 -0.000012489 21 8 -0.000145064 -0.000010782 -0.000196641 22 8 0.000043300 -0.000018216 -0.000108464 23 8 0.000025035 -0.000017844 -0.000130622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520669 RMS 0.000122518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 7 Maximum DWI gradient std dev = 0.112777584 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27849 NET REACTION COORDINATE UP TO THIS POINT = 16.72620 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.162244 0.720625 -0.608732 2 6 0 1.812099 1.422761 0.482878 3 6 0 1.712994 0.757561 1.836863 4 6 0 1.391926 -0.750046 1.748853 5 6 0 2.048679 -1.422477 0.565178 6 6 0 2.391201 -0.726355 -0.532481 7 1 0 2.298846 1.217986 -1.566927 8 1 0 1.664987 2.499088 0.427264 9 1 0 2.676645 0.902161 2.354072 10 1 0 1.692840 -1.244873 2.679986 11 1 0 2.189653 -2.500626 0.601954 12 1 0 2.830901 -1.228430 -1.391573 13 1 0 0.303832 -0.900444 1.679925 14 1 0 0.962757 1.260861 2.457506 15 6 0 -1.610410 -1.133149 -0.403068 16 6 0 -1.208241 -0.663956 -1.756609 17 6 0 -1.177986 0.671820 -1.742253 18 6 0 -1.573835 1.132195 -0.382279 19 1 0 -0.981605 -1.353355 -2.559034 20 1 0 -0.925466 1.367253 -2.531589 21 8 0 -1.744150 -2.246683 0.019910 22 8 0 -1.694659 2.242702 0.051048 23 8 0 -1.825173 -0.003992 0.387399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344324 0.000000 3 C 2.486790 1.511816 0.000000 4 C 2.883483 2.549575 1.543927 0.000000 5 C 2.446191 2.856243 2.546062 1.511481 0.000000 6 C 1.466965 2.446428 2.876762 2.490703 1.344159 7 H 1.088194 2.116732 3.484394 3.961067 3.403014 8 H 2.117424 1.087757 2.241024 3.518243 3.942704 9 H 3.012602 2.125990 1.103194 2.178665 2.999737 10 H 3.859947 3.458002 2.172787 1.096545 2.151878 11 H 3.441362 3.943309 3.516815 2.239705 1.087948 12 H 2.204259 3.402989 3.951793 3.487374 2.116223 13 H 3.364448 3.017461 2.181592 1.100599 2.135338 14 H 3.336530 2.155632 1.096068 2.174884 3.458386 15 C 4.208526 4.362469 4.431375 3.713698 3.796069 16 C 3.820322 4.300249 4.844313 4.365380 4.071065 17 C 3.527661 3.802069 4.601651 4.562234 4.485720 18 C 3.765496 3.506775 3.983490 4.108564 4.532839 19 H 4.241328 4.976427 5.571422 4.955353 4.352942 20 H 3.694517 4.072389 5.139705 5.308055 5.120361 21 O 4.945708 5.130893 4.927337 3.881255 3.919462 22 O 4.198539 3.627138 4.123940 4.622347 5.264071 23 O 4.173349 3.908258 3.898658 3.572097 4.129217 6 7 8 9 10 6 C 0.000000 7 H 2.204329 0.000000 8 H 3.442670 2.453528 0.000000 9 H 3.326519 3.951798 2.699299 0.000000 10 H 3.328140 4.946634 4.369528 2.384082 0.000000 11 H 2.115562 4.306279 5.030202 3.858243 2.478298 12 H 1.087867 2.509738 4.308354 4.311968 4.227652 13 H 3.046663 4.360031 3.870235 3.055175 1.745880 14 H 3.863871 4.240640 2.479559 1.754074 2.619393 15 C 4.024316 4.707938 4.960929 5.488455 4.519864 16 C 3.802416 3.984638 4.798916 5.868795 5.332646 17 C 4.019644 3.523833 4.015994 5.629487 5.609952 18 C 4.381584 4.050729 3.607454 5.060347 5.069427 19 H 3.984454 4.284557 5.546508 6.527539 5.883177 20 H 4.402261 3.368833 4.092226 6.087791 6.390559 21 O 4.440458 5.555879 5.857517 5.908211 4.460105 22 O 5.084295 4.428992 3.390353 5.119499 5.527174 23 O 4.375591 4.724420 4.295138 4.995526 4.378602 11 12 13 14 15 11 H 0.000000 12 H 2.450271 0.000000 13 H 2.697948 3.990958 0.000000 14 H 4.370026 4.949943 2.389571 0.000000 15 C 4.161795 4.550984 2.838544 4.531594 0.000000 16 C 4.525688 4.094697 3.761922 5.116338 1.487936 17 C 5.186590 4.450293 4.047111 4.750550 2.288738 18 C 5.322588 5.098325 3.451078 3.809886 2.265734 19 H 4.622224 3.989208 4.452668 5.981667 2.256563 20 H 5.872269 4.706113 4.938671 5.335520 3.354364 21 O 3.984729 4.894917 2.960109 5.056885 1.198648 22 O 6.155529 5.883078 4.065289 3.717110 3.407299 23 O 4.732657 5.132544 2.647057 3.695639 1.394976 16 17 18 19 20 16 C 0.000000 17 C 1.336197 0.000000 18 C 2.290982 1.489352 0.000000 19 H 1.081906 2.192494 3.356628 0.000000 20 H 2.192343 1.081871 2.257248 2.721325 0.000000 21 O 2.438902 3.455926 3.406990 2.833807 4.498991 22 O 3.457295 2.439375 1.198164 4.500289 2.833388 23 O 2.326570 2.326153 1.395169 3.348709 3.348175 21 22 23 21 O 0.000000 22 O 4.489766 0.000000 23 O 2.274045 2.275478 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0721995 0.6641806 0.5660928 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 766.6037746525 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= 0.000302 0.000047 0.000348 Rot= 1.000000 -0.000035 -0.000106 0.000021 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) = -612.711290554 A.U. after 11 cycles NFock= 11 Conv=0.43D-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=274641718. 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= 2.50D-01 1.67D-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= 2.59D-02 2.56D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.81D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.97D-07 1.01D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.89D-10 3.10D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.94D-13 6.90D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.18D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 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 -0.000219971 -0.000000089 0.000089724 2 6 0.000025430 -0.000018522 0.000164126 3 6 0.000446571 0.000047911 0.000209673 4 6 0.000260590 0.000043718 0.000213660 5 6 0.000171657 0.000036214 0.000127724 6 6 -0.000076729 -0.000005225 0.000104645 7 1 -0.000052138 -0.000028765 0.000057048 8 1 -0.000007877 -0.000009887 0.000020239 9 1 -0.000039845 -0.000022631 -0.000067282 10 1 0.000019868 -0.000000791 0.000013916 11 1 0.000022873 0.000012532 0.000012374 12 1 -0.000014828 0.000000431 0.000007926 13 1 0.000036255 0.000018427 0.000022129 14 1 0.000125286 -0.000034021 -0.000023919 15 6 -0.000093815 -0.000004830 -0.000125393 16 6 -0.000243356 0.000001023 -0.000161573 17 6 -0.000220307 0.000008258 -0.000147411 18 6 -0.000041258 -0.000002827 -0.000098669 19 1 -0.000032953 0.000006206 -0.000009063 20 1 -0.000027551 -0.000001381 -0.000010357 21 8 -0.000118999 -0.000010109 -0.000176901 22 8 0.000031782 -0.000017899 -0.000104393 23 8 0.000049317 -0.000017740 -0.000118223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446571 RMS 0.000108547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000084 at pt 7 Maximum DWI gradient std dev = 0.092305385 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27870 NET REACTION COORDINATE UP TO THIS POINT = 17.00490 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.152735 0.720001 -0.604934 2 6 0 1.813327 1.422627 0.489806 3 6 0 1.731908 0.757370 1.844923 4 6 0 1.404249 -0.748455 1.758536 5 6 0 2.055570 -1.421852 0.572301 6 6 0 2.387538 -0.726091 -0.528862 7 1 0 2.276893 1.216323 -1.565347 8 1 0 1.662361 2.498421 0.434743 9 1 0 2.703680 0.897301 2.348089 10 1 0 1.705491 -1.244598 2.688808 11 1 0 2.200548 -2.499419 0.609868 12 1 0 2.822771 -1.227604 -1.390566 13 1 0 0.315126 -0.893596 1.691496 14 1 0 0.992549 1.262372 2.477007 15 6 0 -1.614391 -1.133382 -0.408570 16 6 0 -1.219534 -0.663715 -1.764234 17 6 0 -1.188332 0.671995 -1.749367 18 6 0 -1.575737 1.131894 -0.386727 19 1 0 -0.998544 -1.352853 -2.568481 20 1 0 -0.940305 1.367694 -2.539923 21 8 0 -1.747893 -2.247095 0.013922 22 8 0 -1.693652 2.242310 0.047560 23 8 0 -1.823144 -0.004525 0.383831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344372 0.000000 3 C 2.486019 1.511800 0.000000 4 C 2.881420 2.547669 1.543480 0.000000 5 C 2.445988 2.855967 2.544274 1.511567 0.000000 6 C 1.467004 2.446301 2.874954 2.489888 1.344190 7 H 1.088185 2.116863 3.483905 3.958543 3.402719 8 H 2.117586 1.087730 2.241585 3.515857 3.942344 9 H 3.009205 2.126478 1.103221 2.178211 2.991979 10 H 3.861141 3.458515 2.172721 1.096499 2.152573 11 H 3.441321 3.942942 3.514492 2.240402 1.087924 12 H 2.204389 3.402720 3.949493 3.486923 2.116407 13 H 3.354712 3.008912 2.180940 1.100795 2.135602 14 H 3.337448 2.155998 1.095997 2.174655 3.458754 15 C 4.202954 4.369155 4.455434 3.735868 3.809716 16 C 3.825029 4.316453 4.874065 4.393328 4.093956 17 C 3.531963 3.819333 4.631848 4.587433 4.505246 18 C 3.757496 3.512633 4.007624 4.125311 4.541778 19 H 4.252387 4.996301 5.602370 4.986160 4.381425 20 H 3.705480 4.094480 5.171082 5.334020 5.142254 21 O 4.939792 5.135720 4.948575 3.902000 3.931812 22 O 4.187824 3.628549 4.143673 4.633477 5.268596 23 O 4.160554 3.907930 3.918376 3.585989 4.133855 6 7 8 9 10 6 C 0.000000 7 H 2.204431 0.000000 8 H 3.442658 2.453933 0.000000 9 H 3.318462 3.949545 2.703483 0.000000 10 H 3.329780 4.947774 4.369538 2.387510 0.000000 11 H 2.115741 4.306289 5.029783 3.848669 2.478234 12 H 1.087878 2.510241 4.308314 4.301970 4.229645 13 H 3.041864 4.348255 3.860084 3.056733 1.746696 14 H 3.864612 4.241732 2.479377 1.754384 2.614965 15 C 4.024399 4.690559 4.963696 5.510769 4.541776 16 C 3.813267 3.974809 4.810398 5.894029 5.359363 17 C 4.028787 3.512541 4.028973 5.655764 5.634264 18 C 4.379482 4.029769 3.609361 5.084059 5.086560 19 H 4.002303 4.281989 5.561662 6.553038 5.912919 20 H 4.416202 3.364978 4.111088 6.114945 6.415912 21 O 4.439579 5.539699 5.858912 5.928918 4.481727 22 O 5.079348 4.406739 3.387968 5.141791 5.539756 23 O 4.368467 4.701072 4.291396 5.016347 4.393400 11 12 13 14 15 11 H 0.000000 12 H 2.450798 0.000000 13 H 2.702480 3.987349 0.000000 14 H 4.369958 4.950537 2.392515 0.000000 15 C 4.178161 4.545503 2.861959 4.567530 0.000000 16 C 4.550069 4.098515 3.788152 5.156670 1.488060 17 C 5.206569 4.452658 4.068291 4.792393 2.288809 18 C 5.332913 5.091345 3.463666 3.848908 2.265712 19 H 4.653032 4.000702 4.481523 6.021694 2.256690 20 H 5.894124 4.713527 4.959278 5.377416 3.354465 21 O 4.001126 4.889061 2.983666 5.088533 1.198615 22 O 6.161573 5.874231 4.070826 3.752089 3.407292 23 O 4.739798 5.121419 2.659442 3.730220 1.394918 16 17 18 19 20 16 C 0.000000 17 C 1.336157 0.000000 18 C 2.290986 1.489421 0.000000 19 H 1.081925 2.192481 3.356660 0.000000 20 H 2.192324 1.081894 2.257349 2.721320 0.000000 21 O 2.438871 3.455920 3.407012 2.833725 4.499002 22 O 3.457220 2.439300 1.198137 4.500227 2.833293 23 O 2.326598 2.326198 1.395142 3.348746 3.348242 21 22 23 21 O 0.000000 22 O 4.489859 0.000000 23 O 2.274118 2.275548 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0729584 0.6609355 0.5636581 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 765.9838038761 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= 0.000266 0.000051 0.000368 Rot= 1.000000 -0.000044 -0.000114 0.000019 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) = -612.711361833 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=274641718. 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= 2.50D-01 1.68D-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= 2.71D-02 2.50D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.85D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.09D-07 1.02D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.17D-10 3.11D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.25D-13 7.13D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.51D-16 3.08D-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 -0.000185130 0.000009261 0.000094173 2 6 0.000041084 -0.000018990 0.000142303 3 6 0.000381800 0.000039303 0.000177690 4 6 0.000242985 0.000033738 0.000192748 5 6 0.000132742 0.000034341 0.000102641 6 6 -0.000088741 -0.000012208 0.000092151 7 1 -0.000042652 -0.000022162 0.000050315 8 1 -0.000003608 -0.000005513 0.000017692 9 1 -0.000027242 -0.000015794 -0.000049940 10 1 0.000021650 -0.000001581 0.000012806 11 1 0.000017045 0.000007757 0.000009566 12 1 -0.000018539 0.000000943 0.000010086 13 1 0.000032224 0.000013514 0.000022608 14 1 0.000095263 -0.000024715 -0.000018342 15 6 -0.000074547 -0.000004784 -0.000112502 16 6 -0.000227263 -0.000000553 -0.000146176 17 6 -0.000212941 0.000009577 -0.000135262 18 6 -0.000035578 -0.000003157 -0.000090640 19 1 -0.000031534 0.000007022 -0.000005828 20 1 -0.000027918 -0.000002522 -0.000007512 21 8 -0.000086622 -0.000009008 -0.000155198 22 8 0.000027599 -0.000017361 -0.000096354 23 8 0.000069924 -0.000017106 -0.000107024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381800 RMS 0.000095902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000061 at pt 7 Maximum DWI gradient std dev = 0.079252582 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27880 NET REACTION COORDINATE UP TO THIS POINT = 17.28371 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.143691 0.719531 -0.600793 2 6 0 1.815227 1.422616 0.497021 3 6 0 1.750083 0.757344 1.852989 4 6 0 1.416893 -0.747034 1.768560 5 6 0 2.061510 -1.421311 0.579073 6 6 0 2.382917 -0.725914 -0.525463 7 1 0 2.256237 1.215040 -1.563049 8 1 0 1.661434 2.498031 0.442760 9 1 0 2.728926 0.893557 2.343361 10 1 0 1.720018 -1.244270 2.697597 11 1 0 2.209573 -2.498429 0.616950 12 1 0 2.812751 -1.227049 -1.390106 13 1 0 0.326805 -0.887792 1.704905 14 1 0 1.020468 1.263742 2.495128 15 6 0 -1.617884 -1.133637 -0.414067 16 6 0 -1.231437 -0.663443 -1.772108 17 6 0 -1.199591 0.672209 -1.756808 18 6 0 -1.577573 1.131577 -0.391269 19 1 0 -1.016610 -1.352291 -2.578296 20 1 0 -0.956854 1.368209 -2.548773 21 8 0 -1.750782 -2.247540 0.008026 22 8 0 -1.692560 2.241885 0.044006 23 8 0 -1.820120 -0.005113 0.380387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344401 0.000000 3 C 2.485438 1.511780 0.000000 4 C 2.879737 2.546147 1.543145 0.000000 5 C 2.445821 2.855750 2.542909 1.511642 0.000000 6 C 1.467043 2.446207 2.873598 2.489215 1.344201 7 H 1.088178 2.116947 3.483531 3.956495 3.402491 8 H 2.117696 1.087710 2.242007 3.513971 3.942065 9 H 3.006797 2.126905 1.103246 2.177927 2.986096 10 H 3.862045 3.458884 2.172723 1.096466 2.153161 11 H 3.441294 3.942650 3.512689 2.240967 1.087907 12 H 2.204502 3.402503 3.947752 3.486546 2.116545 13 H 3.346760 3.002061 2.180395 1.100979 2.135730 14 H 3.338042 2.156227 1.095956 2.174459 3.458980 15 C 4.197445 4.376158 4.478678 3.758083 3.821914 16 C 3.830938 4.333907 4.904022 4.422326 4.116542 17 C 3.537816 3.838226 4.662452 4.613942 4.524815 18 C 3.749865 3.519212 4.031134 4.142567 4.549915 19 H 4.265028 5.017667 5.633955 5.018310 4.410053 20 H 3.718708 4.118768 5.203477 5.361743 5.164820 21 O 4.933669 5.140582 4.968830 3.922392 3.942375 22 O 4.177338 3.630564 4.162700 4.645042 5.272413 23 O 4.147243 3.907398 3.936528 3.599406 4.136683 6 7 8 9 10 6 C 0.000000 7 H 2.204526 0.000000 8 H 3.442647 2.454206 0.000000 9 H 3.312486 3.948015 2.706688 0.000000 10 H 3.331102 4.948619 4.369501 2.390331 0.000000 11 H 2.115884 4.306323 5.029454 3.841327 2.478239 12 H 1.087888 2.510660 4.308265 4.294505 4.231273 13 H 3.037818 4.338678 3.852018 3.057943 1.747442 14 H 3.865096 4.242440 2.479217 1.754679 2.611607 15 C 4.023065 4.673891 4.967604 5.532421 4.564677 16 C 3.823818 3.966898 4.823823 5.919950 5.387644 17 C 4.037985 3.503564 4.044403 5.682748 5.660276 18 C 4.376501 4.009755 3.613028 5.106936 5.104885 19 H 4.020355 4.281757 5.578860 6.579938 5.944396 20 H 4.430937 3.364383 4.132941 6.143553 6.443220 21 O 4.437051 5.523942 5.861114 5.948787 4.504086 22 O 5.073622 4.385207 3.387314 5.162806 5.553423 23 O 4.359546 4.677863 4.288455 5.035345 4.408804 11 12 13 14 15 11 H 0.000000 12 H 2.451225 0.000000 13 H 2.706033 3.984233 0.000000 14 H 4.369835 4.950895 2.394728 0.000000 15 C 4.192265 4.537830 2.886572 4.601276 0.000000 16 C 4.573328 4.101102 3.816814 5.195616 1.488186 17 C 5.225904 4.454272 4.092303 4.832963 2.288887 18 C 5.341903 5.082887 3.478283 3.885688 2.265687 19 H 4.683107 4.011419 4.512908 6.060772 2.256819 20 H 5.915992 4.720995 4.983081 5.418640 3.354574 21 O 4.014742 4.880779 3.007437 5.118066 1.198584 22 O 6.166481 5.864129 4.078149 3.784876 3.407280 23 O 4.744578 5.107961 2.672594 3.761791 1.394856 16 17 18 19 20 16 C 0.000000 17 C 1.336120 0.000000 18 C 2.290987 1.489491 0.000000 19 H 1.081944 2.192471 3.356690 0.000000 20 H 2.192308 1.081918 2.257457 2.721316 0.000000 21 O 2.438844 3.455920 3.407032 2.833645 4.499020 22 O 3.457142 2.439227 1.198111 4.500164 2.833210 23 O 2.326624 2.326246 1.395115 3.348780 3.348316 21 22 23 21 O 0.000000 22 O 4.489946 0.000000 23 O 2.274189 2.275615 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0737243 0.6577868 0.5612586 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 765.3714776914 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= 0.000216 0.000053 0.000378 Rot= 1.000000 -0.000055 -0.000124 0.000014 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) = -612.711424558 A.U. after 10 cycles NFock= 10 Conv=0.96D-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=274641718. 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= 2.50D-01 1.69D-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= 2.83D-02 2.44D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.90D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.20D-07 1.02D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.42D-10 3.12D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.53D-13 7.39D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.85D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-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 -0.000158347 0.000015032 0.000093531 2 6 0.000045556 -0.000019361 0.000120921 3 6 0.000322174 0.000032662 0.000149877 4 6 0.000215233 0.000025536 0.000169493 5 6 0.000099431 0.000031947 0.000082420 6 6 -0.000093702 -0.000015986 0.000081081 7 1 -0.000035298 -0.000017611 0.000045106 8 1 -0.000001147 -0.000003125 0.000015224 9 1 -0.000021173 -0.000011554 -0.000038586 10 1 0.000020474 -0.000001369 0.000009651 11 1 0.000012421 0.000004896 0.000007579 12 1 -0.000020469 0.000001832 0.000012283 13 1 0.000030732 0.000010623 0.000021507 14 1 0.000076664 -0.000018905 -0.000014517 15 6 -0.000055496 -0.000004429 -0.000099449 16 6 -0.000210028 -0.000001846 -0.000129735 17 6 -0.000202136 0.000011316 -0.000120832 18 6 -0.000028976 -0.000002903 -0.000081956 19 1 -0.000029929 0.000007975 -0.000002287 20 1 -0.000027838 -0.000003874 -0.000004004 21 8 -0.000052582 -0.000007623 -0.000133440 22 8 0.000028415 -0.000017044 -0.000086192 23 8 0.000086022 -0.000016188 -0.000097674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322174 RMS 0.000084087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 7 Maximum DWI gradient std dev = 0.073713624 at pt 189 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27884 NET REACTION COORDINATE UP TO THIS POINT = 17.56254 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.134840 0.719180 -0.596411 2 6 0 1.817444 1.422695 0.504399 3 6 0 1.767573 0.757405 1.860985 4 6 0 1.429466 -0.745726 1.778716 5 6 0 2.066475 -1.420842 0.585528 6 6 0 2.377421 -0.725805 -0.522224 7 1 0 2.236408 1.214044 -1.560213 8 1 0 1.661576 2.497845 0.451119 9 1 0 2.752784 0.890450 2.339384 10 1 0 1.735487 -1.243945 2.706245 11 1 0 2.216897 -2.497621 0.623357 12 1 0 2.801206 -1.226701 -1.389997 13 1 0 0.338476 -0.882624 1.719458 14 1 0 1.047014 1.265040 2.512271 15 6 0 -1.620760 -1.133905 -0.419509 16 6 0 -1.243893 -0.663124 -1.780174 17 6 0 -1.211702 0.672481 -1.764505 18 6 0 -1.579260 1.131252 -0.395847 19 1 0 -1.035730 -1.351648 -2.588412 20 1 0 -0.975054 1.368819 -2.558048 21 8 0 -1.752523 -2.248014 0.002310 22 8 0 -1.691228 2.241432 0.040470 23 8 0 -1.816064 -0.005750 0.377085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344417 0.000000 3 C 2.484983 1.511761 0.000000 4 C 2.878321 2.544889 1.542883 0.000000 5 C 2.445679 2.855574 2.541829 1.511708 0.000000 6 C 1.467082 2.446136 2.872544 2.488642 1.344202 7 H 1.088173 2.117000 3.483234 3.954782 3.402309 8 H 2.117770 1.087695 2.242339 3.512426 3.941841 9 H 3.005010 2.127279 1.103272 2.177750 2.981460 10 H 3.862755 3.459164 2.172763 1.096440 2.153668 11 H 3.441275 3.942410 3.511241 2.241437 1.087893 12 H 2.204603 3.402326 3.946385 3.486223 2.116653 13 H 3.340052 2.996366 2.179918 1.101141 2.135757 14 H 3.338448 2.156378 1.095934 2.174293 3.459133 15 C 4.191629 4.383042 4.500945 3.779782 3.832510 16 C 3.837695 4.352207 4.934052 4.451895 4.138747 17 C 3.544852 3.858299 4.693343 4.641281 4.544348 18 C 3.742268 3.526043 4.053929 4.159831 4.557155 19 H 4.278891 5.040145 5.666016 5.051350 4.438734 20 H 3.733831 4.144819 5.236762 5.390782 5.187984 21 O 4.926896 5.144984 4.987814 3.941769 3.950836 22 O 4.166734 3.632677 4.180899 4.656537 5.275384 23 O 4.133142 3.906283 3.953077 3.611869 4.137637 6 7 8 9 10 6 C 0.000000 7 H 2.204614 0.000000 8 H 3.442637 2.454391 0.000000 9 H 3.307866 3.946925 2.709242 0.000000 10 H 3.332200 4.949272 4.369444 2.392723 0.000000 11 H 2.116000 4.306370 5.029188 3.835487 2.478282 12 H 1.087898 2.511017 4.308214 4.288701 4.232641 13 H 3.034308 4.330635 3.845367 3.058919 1.748125 14 H 3.865437 4.242921 2.479080 1.754952 2.608952 15 C 4.020267 4.657447 4.972055 5.553143 4.587683 16 C 3.834095 3.960384 4.838610 5.946242 5.416827 17 C 4.047255 3.496354 4.061610 5.710216 5.687373 18 C 4.372636 3.990228 3.617727 5.128945 5.123678 19 H 4.038615 4.283323 5.597572 6.607800 5.977008 20 H 4.446472 3.366469 4.157115 6.173366 6.471966 21 O 4.432684 5.508075 5.863504 5.967384 4.526105 22 O 5.067053 4.363947 3.387577 5.182606 5.567458 23 O 4.348856 4.654412 4.285726 5.052541 4.423983 11 12 13 14 15 11 H 0.000000 12 H 2.451581 0.000000 13 H 2.708896 3.981475 0.000000 14 H 4.369696 4.951127 2.396464 0.000000 15 C 4.204153 4.528162 2.911516 4.633281 0.000000 16 C 4.595586 4.102766 3.847011 5.233656 1.488312 17 C 5.244685 4.455400 4.118179 4.872754 2.288967 18 C 5.349607 5.073141 3.493983 3.920761 2.265660 19 H 4.712567 4.021678 4.546005 6.099331 2.256947 20 H 5.937949 4.728764 5.009132 5.459639 3.354685 21 O 4.025456 4.870118 3.030703 5.145761 1.198554 22 O 6.170237 5.852875 4.086370 3.815902 3.407263 23 O 4.747088 5.092395 2.685687 3.790929 1.394790 16 17 18 19 20 16 C 0.000000 17 C 1.336084 0.000000 18 C 2.290986 1.489561 0.000000 19 H 1.081963 2.192461 3.356718 0.000000 20 H 2.192294 1.081943 2.257568 2.721313 0.000000 21 O 2.438818 3.455924 3.407049 2.833567 4.499041 22 O 3.457065 2.439157 1.198086 4.500102 2.833135 23 O 2.326647 2.326296 1.395089 3.348810 3.348394 21 22 23 21 O 0.000000 22 O 4.490027 0.000000 23 O 2.274256 2.275680 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0745413 0.6548168 0.5589520 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 764.7885940350 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= 0.000157 0.000053 0.000380 Rot= 1.000000 -0.000066 -0.000138 0.000006 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) = -612.711479383 A.U. after 10 cycles NFock= 10 Conv=0.89D-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=274641718. 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= 2.50D-01 1.70D-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= 2.96D-02 2.49D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.30D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.65D-10 3.10D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.77D-13 7.70D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.15D-16 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 -0.000138029 0.000018452 0.000089262 2 6 0.000043072 -0.000019547 0.000101368 3 6 0.000270199 0.000028122 0.000126002 4 6 0.000184475 0.000019340 0.000146354 5 6 0.000071269 0.000029426 0.000065902 6 6 -0.000094726 -0.000018004 0.000070883 7 1 -0.000029657 -0.000014482 0.000041049 8 1 0.000000058 -0.000001890 0.000012930 9 1 -0.000019524 -0.000009031 -0.000031623 10 1 0.000017988 -0.000000926 0.000006172 11 1 0.000008713 0.000003173 0.000006132 12 1 -0.000021238 0.000002739 0.000014126 13 1 0.000029239 0.000008811 0.000019530 14 1 0.000065726 -0.000015821 -0.000012675 15 6 -0.000037373 -0.000004297 -0.000086820 16 6 -0.000191638 -0.000003293 -0.000112665 17 6 -0.000188711 0.000013172 -0.000105209 18 6 -0.000022540 -0.000001277 -0.000073221 19 1 -0.000028103 0.000008914 0.000001416 20 1 -0.000027380 -0.000005478 0.000000029 21 8 -0.000020058 -0.000005975 -0.000112747 22 8 0.000030726 -0.000017264 -0.000076134 23 8 0.000097511 -0.000014863 -0.000090061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270199 RMS 0.000073462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 6 Maximum DWI gradient std dev = 0.074860990 at pt 284 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27884 NET REACTION COORDINATE UP TO THIS POINT = 17.84138 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.125924 0.718914 -0.591892 2 6 0 1.819709 1.422835 0.511835 3 6 0 1.784481 0.757488 1.868834 4 6 0 1.441690 -0.744479 1.788850 5 6 0 2.070396 -1.420441 0.591668 6 6 0 2.371039 -0.725754 -0.519138 7 1 0 2.216955 1.213257 -1.557010 8 1 0 1.662307 2.497803 0.459672 9 1 0 2.775646 0.887573 2.335676 10 1 0 1.751242 -1.243664 2.714661 11 1 0 2.222570 -2.496974 0.629172 12 1 0 2.788302 -1.226522 -1.390150 13 1 0 0.349846 -0.877748 1.734685 14 1 0 1.072714 1.266326 2.528770 15 6 0 -1.622880 -1.134178 -0.424826 16 6 0 -1.256769 -0.662759 -1.788341 17 6 0 -1.224567 0.672809 -1.772375 18 6 0 -1.580757 1.130931 -0.400424 19 1 0 -1.055705 -1.350932 -2.598696 20 1 0 -0.994792 1.369521 -2.567643 21 8 0 -1.752856 -2.248511 -0.003123 22 8 0 -1.689620 2.240967 0.036977 23 8 0 -1.810965 -0.006419 0.373941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344428 0.000000 3 C 2.484601 1.511745 0.000000 4 C 2.877087 2.543799 1.542663 0.000000 5 C 2.445556 2.855422 2.540920 1.511767 0.000000 6 C 1.467120 2.446079 2.871666 2.488141 1.344198 7 H 1.088170 2.117038 3.482983 3.953296 3.402157 8 H 2.117822 1.087682 2.242623 3.511093 3.941649 9 H 3.003538 2.127608 1.103299 2.177625 2.977561 10 H 3.863340 3.459385 2.172818 1.096419 2.154114 11 H 3.441261 3.942204 3.510015 2.241844 1.087882 12 H 2.204696 3.402178 3.945242 3.485939 2.116743 13 H 3.334179 2.991411 2.179489 1.101280 2.135719 14 H 3.338779 2.156507 1.095922 2.174158 3.459256 15 C 4.185140 4.389426 4.522100 3.800502 3.841288 16 C 3.844882 4.370952 4.963993 4.481590 4.160355 17 C 3.552669 3.879145 4.724399 4.669042 4.563681 18 C 3.734421 3.532788 4.076005 4.176753 4.563405 19 H 4.293518 5.063318 5.698326 5.084814 4.467188 20 H 3.750433 4.172223 5.270794 5.420744 5.211575 21 O 4.919065 5.148512 5.005298 3.959596 3.956859 22 O 4.155779 3.634587 4.198309 4.667660 5.277435 23 O 4.118014 3.904302 3.968059 3.623046 4.136644 6 7 8 9 10 6 C 0.000000 7 H 2.204697 0.000000 8 H 3.442628 2.454526 0.000000 9 H 3.304012 3.946037 2.711411 0.000000 10 H 3.333141 4.949801 4.369377 2.394829 0.000000 11 H 2.116100 4.306419 5.028958 3.830562 2.478346 12 H 1.087906 2.511335 4.308167 4.283846 4.233824 13 H 3.031178 4.323616 3.839604 3.059747 1.748759 14 H 3.865718 4.243313 2.478975 1.755197 2.606724 15 C 4.015855 4.640757 4.976552 5.572690 4.610104 16 C 3.843934 3.954707 4.854247 5.972554 5.446338 17 C 4.056472 3.490349 4.080034 5.737936 5.715050 18 C 4.367844 3.970779 3.622922 5.150117 5.142438 19 H 4.056844 4.286080 5.617292 6.636127 6.010176 20 H 4.462664 3.370625 4.183041 6.204112 6.501705 21 O 4.426236 5.491612 5.865578 5.984340 4.546951 22 O 5.059610 4.342616 3.388223 5.201374 5.581414 23 O 4.336380 4.630370 4.282768 5.068000 4.438362 11 12 13 14 15 11 H 0.000000 12 H 2.451890 0.000000 13 H 2.711301 3.978984 0.000000 14 H 4.369562 4.951310 2.397950 0.000000 15 C 4.213741 4.516515 2.936135 4.663944 0.000000 16 C 4.616765 4.103533 3.878033 5.271176 1.488437 17 C 5.262862 4.456083 4.145175 4.912189 2.289048 18 C 5.356031 5.062195 3.510087 3.954670 2.265632 19 H 4.741270 4.031433 4.580139 6.137680 2.257073 20 H 5.959936 4.736848 5.036695 5.500786 3.354797 21 O 4.033057 4.856998 3.052920 5.171886 1.198526 22 O 6.172846 5.840545 4.094877 3.845705 3.407245 23 O 4.747359 5.074833 2.698136 3.818216 1.394720 16 17 18 19 20 16 C 0.000000 17 C 1.336051 0.000000 18 C 2.290983 1.489630 0.000000 19 H 1.081982 2.192453 3.356743 0.000000 20 H 2.192283 1.081968 2.257680 2.721312 0.000000 21 O 2.438794 3.455930 3.407065 2.833490 4.499064 22 O 3.456988 2.439087 1.198061 4.500040 2.833063 23 O 2.326667 2.326346 1.395064 3.348836 3.348472 21 22 23 21 O 0.000000 22 O 4.490102 0.000000 23 O 2.274319 2.275745 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0754451 0.6520960 0.5567875 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 764.2535467178 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= 0.000093 0.000051 0.000378 Rot= 1.000000 -0.000073 -0.000158 -0.000006 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) = -612.711527105 A.U. after 10 cycles NFock= 10 Conv=0.85D-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=274641718. 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= 2.50D-01 1.71D-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= 3.08D-02 2.73D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.99D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.38D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.85D-10 3.06D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.97D-13 8.02D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.43D-16 3.25D-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 -0.000123039 0.000020718 0.000083405 2 6 0.000037792 -0.000020014 0.000083828 3 6 0.000227552 0.000025206 0.000105933 4 6 0.000154682 0.000014889 0.000124635 5 6 0.000047333 0.000027203 0.000052115 6 6 -0.000094411 -0.000018936 0.000061341 7 1 -0.000025422 -0.000012390 0.000038152 8 1 0.000000549 -0.000001262 0.000010932 9 1 -0.000020724 -0.000007728 -0.000027781 10 1 0.000015107 -0.000000603 0.000003100 11 1 0.000005694 0.000002068 0.000005050 12 1 -0.000021421 0.000003542 0.000015587 13 1 0.000027770 0.000007619 0.000017411 14 1 0.000059385 -0.000014702 -0.000012935 15 6 -0.000020842 -0.000004512 -0.000074864 16 6 -0.000172096 -0.000005027 -0.000095159 17 6 -0.000173605 0.000014679 -0.000089319 18 6 -0.000017033 0.000000180 -0.000065176 19 1 -0.000026028 0.000009696 0.000005029 20 1 -0.000026636 -0.000007358 0.000004386 21 8 0.000009313 -0.000003506 -0.000093829 22 8 0.000031437 -0.000017098 -0.000067433 23 8 0.000104641 -0.000012665 -0.000084408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227552 RMS 0.000064302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 6 Maximum DWI gradient std dev = 0.081850560 at pt 379 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27883 NET REACTION COORDINATE UP TO THIS POINT = 18.12021 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.116727 0.718713 -0.587336 2 6 0 1.821872 1.423018 0.519246 3 6 0 1.800937 0.757543 1.876464 4 6 0 1.453394 -0.743257 1.798855 5 6 0 2.073154 -1.420113 0.597452 6 6 0 2.363665 -0.725765 -0.516254 7 1 0 2.197512 1.212631 -1.553582 8 1 0 1.663377 2.497872 0.468324 9 1 0 2.797834 0.884619 2.331858 10 1 0 1.766905 -1.243463 2.722759 11 1 0 2.226517 -2.496486 0.634396 12 1 0 2.773990 -1.226506 -1.390583 13 1 0 0.360730 -0.872910 1.750341 14 1 0 1.098013 1.267646 2.544835 15 6 0 -1.624093 -1.134447 -0.429923 16 6 0 -1.269834 -0.662370 -1.796469 17 6 0 -1.238038 0.673174 -1.780321 18 6 0 -1.582079 1.130629 -0.404981 19 1 0 -1.076174 -1.350186 -2.608952 20 1 0 -1.015885 1.370277 -2.577444 21 8 0 -1.751551 -2.249014 -0.008143 22 8 0 -1.687842 2.240516 0.033491 23 8 0 -1.804860 -0.007090 0.370971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344436 0.000000 3 C 2.484259 1.511732 0.000000 4 C 2.875983 2.542818 1.542468 0.000000 5 C 2.445445 2.855285 2.540110 1.511822 0.000000 6 C 1.467157 2.446031 2.870882 2.487696 1.344194 7 H 1.088169 2.117070 3.482756 3.951967 3.402022 8 H 2.117865 1.087670 2.242884 3.509890 3.941472 9 H 3.002187 2.127895 1.103329 2.177519 2.974074 10 H 3.863838 3.459568 2.172878 1.096400 2.154513 11 H 3.441249 3.942018 3.508925 2.242208 1.087871 12 H 2.204785 3.402051 3.944221 3.485688 2.116823 13 H 3.328893 2.986941 2.179101 1.101398 2.135645 14 H 3.339102 2.156646 1.095914 2.174054 3.459371 15 C 4.177645 4.395023 4.542012 3.819870 3.847953 16 C 3.852037 4.389764 4.993619 4.510973 4.180981 17 C 3.560861 3.900426 4.755477 4.696870 4.582537 18 C 3.726136 3.539289 4.097436 4.193142 4.568576 19 H 4.308351 5.086743 5.730553 5.118187 4.494906 20 H 3.768066 4.200612 5.305396 5.451272 5.235304 21 O 4.909832 5.150856 5.021086 3.975453 3.960075 22 O 4.144400 3.636256 4.215132 4.678331 5.278575 23 O 4.101705 3.901331 3.981576 3.632770 4.133633 6 7 8 9 10 6 C 0.000000 7 H 2.204776 0.000000 8 H 3.442621 2.454638 0.000000 9 H 3.300543 3.945202 2.713363 0.000000 10 H 3.333968 4.950244 4.369300 2.396737 0.000000 11 H 2.116190 4.306465 5.028750 3.826180 2.478421 12 H 1.087915 2.511630 4.308131 4.279485 4.234866 13 H 3.028342 4.317310 3.834401 3.060481 1.749352 14 H 3.865984 4.243695 2.478909 1.755408 2.604754 15 C 4.009575 4.623424 4.980768 5.590841 4.631432 16 C 3.852959 3.949318 4.870333 5.998515 5.475663 17 C 4.065362 3.485030 4.099285 5.765673 5.742901 18 C 4.362050 3.951116 3.628360 5.170536 5.160888 19 H 4.074528 4.289389 5.637580 6.664375 6.043313 20 H 4.479203 3.376251 4.210299 6.235508 6.532053 21 O 4.417406 5.474164 5.867000 5.999347 4.566015 22 O 5.051313 4.321033 3.389097 5.219410 5.595137 23 O 4.322067 4.605497 4.279367 5.081831 4.451633 11 12 13 14 15 11 H 0.000000 12 H 2.452167 0.000000 13 H 2.713391 3.976715 0.000000 14 H 4.369438 4.951485 2.399331 0.000000 15 C 4.220797 4.502718 2.959979 4.693517 0.000000 16 C 4.636546 4.103109 3.909339 5.308351 1.488558 17 C 5.280223 4.456125 4.172771 4.951515 2.289128 18 C 5.361126 5.050033 3.526201 3.987866 2.265603 19 H 4.768761 4.040232 4.614751 6.175893 2.257194 20 H 5.981718 4.745005 5.065243 5.542278 3.354908 21 O 4.037218 4.841197 3.073705 5.196596 1.198501 22 O 6.174341 5.827192 4.103370 3.874831 3.407226 23 O 4.745365 5.055286 2.709629 3.844126 1.394648 16 17 18 19 20 16 C 0.000000 17 C 1.336020 0.000000 18 C 2.290979 1.489694 0.000000 19 H 1.081999 2.192445 3.356765 0.000000 20 H 2.192274 1.081993 2.257787 2.721313 0.000000 21 O 2.438771 3.455936 3.407080 2.833414 4.499087 22 O 3.456911 2.439015 1.198036 4.499976 2.832988 23 O 2.326681 2.326393 1.395040 3.348855 3.348548 21 22 23 21 O 0.000000 22 O 4.490175 0.000000 23 O 2.274378 2.275812 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0764601 0.6496822 0.5548052 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 763.7808995741 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= 0.000029 0.000046 0.000374 Rot= 1.000000 -0.000073 -0.000185 -0.000021 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) = -612.711568625 A.U. after 10 cycles NFock= 10 Conv=0.87D-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=274641718. 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= 2.50D-01 1.72D-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= 3.20D-02 3.00D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.45D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.02D-10 2.98D-06. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.12D-13 8.34D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.57D-16 3.29D-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 -0.000111991 0.000022782 0.000077441 2 6 0.000032713 -0.000020950 0.000068220 3 6 0.000193941 0.000023336 0.000089316 4 6 0.000128185 0.000011559 0.000105205 5 6 0.000026639 0.000025281 0.000040431 6 6 -0.000094298 -0.000019459 0.000052198 7 1 -0.000022216 -0.000010894 0.000036171 8 1 0.000000800 -0.000000907 0.000009189 9 1 -0.000023578 -0.000007206 -0.000025909 10 1 0.000012294 -0.000000439 0.000000410 11 1 0.000003131 0.000001322 0.000004242 12 1 -0.000021528 0.000004348 0.000016924 13 1 0.000026995 0.000006783 0.000015574 14 1 0.000055486 -0.000014851 -0.000014932 15 6 -0.000006370 -0.000005212 -0.000063737 16 6 -0.000151671 -0.000007060 -0.000077778 17 6 -0.000157619 0.000015471 -0.000074161 18 6 -0.000012940 0.000001354 -0.000058093 19 1 -0.000023664 0.000010054 0.000008127 20 1 -0.000025663 -0.000009502 0.000008836 21 8 0.000034754 -0.000000091 -0.000076897 22 8 0.000028925 -0.000016234 -0.000060626 23 8 0.000107676 -0.000009484 -0.000080150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193941 RMS 0.000056679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 6 Maximum DWI gradient std dev = 0.093740493 at pt 568 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27881 NET REACTION COORDINATE UP TO THIS POINT = 18.39902 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001389 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -612.679311 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03226 -18.39902 2 -0.03222 -18.12021 3 -0.03217 -17.84138 4 -0.03211 -17.56254 5 -0.03205 -17.28371 6 -0.03198 -17.00490 7 -0.03190 -16.72620 8 -0.03181 -16.44772 9 -0.03170 -16.16943 10 -0.03158 -15.89105 11 -0.03143 -15.61244 12 -0.03127 -15.33369 13 -0.03110 -15.05487 14 -0.03093 -14.77604 15 -0.03077 -14.49719 16 -0.03060 -14.21834 17 -0.03045 -13.93952 18 -0.03032 -13.66082 19 -0.03021 -13.38249 20 -0.03013 -13.10512 21 -0.03007 -12.82834 22 -0.03002 -12.55049 23 -0.02996 -12.27190 24 -0.02991 -11.99315 25 -0.02985 -11.71437 26 -0.02979 -11.43559 27 -0.02972 -11.15680 28 -0.02965 -10.87800 29 -0.02957 -10.59919 30 -0.02949 -10.32034 31 -0.02939 -10.04147 32 -0.02928 -9.76257 33 -0.02915 -9.48366 34 -0.02901 -9.20474 35 -0.02884 -8.92581 36 -0.02864 -8.64687 37 -0.02842 -8.36793 38 -0.02817 -8.08900 39 -0.02788 -7.81006 40 -0.02756 -7.53111 41 -0.02720 -7.25217 42 -0.02680 -6.97323 43 -0.02636 -6.69429 44 -0.02587 -6.41535 45 -0.02532 -6.13641 46 -0.02472 -5.85748 47 -0.02405 -5.57855 48 -0.02331 -5.29962 49 -0.02251 -5.02069 50 -0.02163 -4.74176 51 -0.02068 -4.46283 52 -0.01964 -4.18390 53 -0.01852 -3.90497 54 -0.01730 -3.62604 55 -0.01599 -3.34710 56 -0.01459 -3.06817 57 -0.01311 -2.78924 58 -0.01156 -2.51031 59 -0.00995 -2.23138 60 -0.00830 -1.95246 61 -0.00665 -1.67353 62 -0.00503 -1.39461 63 -0.00350 -1.11569 64 -0.00214 -0.83678 65 -0.00103 -0.55787 66 -0.00028 -0.27898 67 0.00000 0.00000 68 -0.00031 0.27898 69 -0.00132 0.55788 70 -0.00310 0.83680 71 -0.00569 1.11573 72 -0.00909 1.39466 73 -0.01326 1.67360 74 -0.01811 1.95254 75 -0.02355 2.23147 76 -0.02944 2.51041 77 -0.03565 2.78934 78 -0.04201 3.06827 79 -0.04835 3.34720 80 -0.05448 3.62612 81 -0.06019 3.90503 82 -0.06526 4.18391 83 -0.06947 4.46271 84 -0.07262 4.74128 85 -0.07462 5.01899 86 -0.07557 5.29148 87 -0.07594 5.55778 88 -0.07618 5.83532 89 -0.07635 6.11401 90 -0.07644 6.39256 -------------------------------------------------------------------------- Total number of points: 89 Total number of gradient calculations: 90 Total number of Hessian calculations: 90 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.116727 0.718713 -0.587336 2 6 0 1.821872 1.423018 0.519246 3 6 0 1.800937 0.757543 1.876464 4 6 0 1.453394 -0.743257 1.798855 5 6 0 2.073154 -1.420113 0.597452 6 6 0 2.363665 -0.725765 -0.516254 7 1 0 2.197512 1.212631 -1.553582 8 1 0 1.663377 2.497872 0.468324 9 1 0 2.797834 0.884619 2.331858 10 1 0 1.766905 -1.243463 2.722759 11 1 0 2.226517 -2.496486 0.634396 12 1 0 2.773990 -1.226506 -1.390583 13 1 0 0.360730 -0.872910 1.750341 14 1 0 1.098013 1.267646 2.544835 15 6 0 -1.624093 -1.134447 -0.429923 16 6 0 -1.269834 -0.662370 -1.796469 17 6 0 -1.238038 0.673174 -1.780321 18 6 0 -1.582079 1.130629 -0.404981 19 1 0 -1.076174 -1.350186 -2.608952 20 1 0 -1.015885 1.370277 -2.577444 21 8 0 -1.751551 -2.249014 -0.008143 22 8 0 -1.687842 2.240516 0.033491 23 8 0 -1.804860 -0.007090 0.370971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344436 0.000000 3 C 2.484259 1.511732 0.000000 4 C 2.875983 2.542818 1.542468 0.000000 5 C 2.445445 2.855285 2.540110 1.511822 0.000000 6 C 1.467157 2.446031 2.870882 2.487696 1.344194 7 H 1.088169 2.117070 3.482756 3.951967 3.402022 8 H 2.117865 1.087670 2.242884 3.509890 3.941472 9 H 3.002187 2.127895 1.103329 2.177519 2.974074 10 H 3.863838 3.459568 2.172878 1.096400 2.154513 11 H 3.441249 3.942018 3.508925 2.242208 1.087871 12 H 2.204785 3.402051 3.944221 3.485688 2.116823 13 H 3.328893 2.986941 2.179101 1.101398 2.135645 14 H 3.339102 2.156646 1.095914 2.174054 3.459371 15 C 4.177645 4.395023 4.542012 3.819870 3.847953 16 C 3.852037 4.389764 4.993619 4.510973 4.180981 17 C 3.560861 3.900426 4.755477 4.696870 4.582537 18 C 3.726136 3.539289 4.097436 4.193142 4.568576 19 H 4.308351 5.086743 5.730553 5.118187 4.494906 20 H 3.768066 4.200612 5.305396 5.451272 5.235304 21 O 4.909832 5.150856 5.021086 3.975453 3.960075 22 O 4.144400 3.636256 4.215132 4.678331 5.278575 23 O 4.101705 3.901331 3.981576 3.632770 4.133633 6 7 8 9 10 6 C 0.000000 7 H 2.204776 0.000000 8 H 3.442621 2.454638 0.000000 9 H 3.300543 3.945202 2.713363 0.000000 10 H 3.333968 4.950244 4.369300 2.396737 0.000000 11 H 2.116190 4.306465 5.028750 3.826180 2.478421 12 H 1.087915 2.511630 4.308131 4.279485 4.234866 13 H 3.028342 4.317310 3.834401 3.060481 1.749352 14 H 3.865984 4.243695 2.478909 1.755408 2.604754 15 C 4.009575 4.623424 4.980768 5.590841 4.631432 16 C 3.852959 3.949318 4.870333 5.998515 5.475663 17 C 4.065362 3.485030 4.099285 5.765673 5.742901 18 C 4.362050 3.951116 3.628360 5.170536 5.160888 19 H 4.074528 4.289389 5.637580 6.664375 6.043313 20 H 4.479203 3.376251 4.210299 6.235508 6.532053 21 O 4.417406 5.474164 5.867000 5.999347 4.566015 22 O 5.051313 4.321033 3.389097 5.219410 5.595137 23 O 4.322067 4.605497 4.279367 5.081831 4.451633 11 12 13 14 15 11 H 0.000000 12 H 2.452167 0.000000 13 H 2.713391 3.976715 0.000000 14 H 4.369438 4.951485 2.399331 0.000000 15 C 4.220797 4.502718 2.959979 4.693517 0.000000 16 C 4.636546 4.103109 3.909339 5.308351 1.488558 17 C 5.280223 4.456125 4.172771 4.951515 2.289128 18 C 5.361126 5.050033 3.526201 3.987866 2.265603 19 H 4.768761 4.040232 4.614751 6.175893 2.257194 20 H 5.981718 4.745005 5.065243 5.542278 3.354908 21 O 4.037218 4.841197 3.073705 5.196596 1.198501 22 O 6.174341 5.827192 4.103370 3.874831 3.407226 23 O 4.745365 5.055286 2.709629 3.844126 1.394648 16 17 18 19 20 16 C 0.000000 17 C 1.336020 0.000000 18 C 2.290979 1.489694 0.000000 19 H 1.081999 2.192445 3.356765 0.000000 20 H 2.192274 1.081993 2.257787 2.721313 0.000000 21 O 2.438771 3.455936 3.407080 2.833414 4.499087 22 O 3.456911 2.439015 1.198036 4.499976 2.832988 23 O 2.326681 2.326393 1.395040 3.348855 3.348548 21 22 23 21 O 0.000000 22 O 4.490175 0.000000 23 O 2.274378 2.275812 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0764601 0.6496822 0.5548052 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22210 -19.17422 -19.17385 -10.34843 -10.34822 Alpha occ. eigenvalues -- -10.25080 -10.24977 -10.18812 -10.18786 -10.18693 Alpha occ. eigenvalues -- -10.18637 -10.18562 -10.18515 -1.14611 -1.08338 Alpha occ. eigenvalues -- -1.04519 -0.85104 -0.83476 -0.74034 -0.73925 Alpha occ. eigenvalues -- -0.70342 -0.63643 -0.61720 -0.59954 -0.58811 Alpha occ. eigenvalues -- -0.51776 -0.50568 -0.50297 -0.48426 -0.48185 Alpha occ. eigenvalues -- -0.46573 -0.44598 -0.44119 -0.42145 -0.41958 Alpha occ. eigenvalues -- -0.41489 -0.41384 -0.38904 -0.36631 -0.34135 Alpha occ. eigenvalues -- -0.33245 -0.32606 -0.32099 -0.31753 -0.30437 Alpha occ. eigenvalues -- -0.29335 -0.21132 Alpha virt. eigenvalues -- -0.10987 -0.02428 0.03031 0.05668 0.08297 Alpha virt. eigenvalues -- 0.08898 0.09968 0.12436 0.12882 0.13727 Alpha virt. eigenvalues -- 0.14397 0.16212 0.16933 0.17132 0.18859 Alpha virt. eigenvalues -- 0.19318 0.21232 0.22397 0.23315 0.25420 Alpha virt. eigenvalues -- 0.26397 0.29079 0.30334 0.33495 0.39469 Alpha virt. eigenvalues -- 0.39914 0.40285 0.42201 0.47359 0.48073 Alpha virt. eigenvalues -- 0.48837 0.49679 0.50686 0.52728 0.54254 Alpha virt. eigenvalues -- 0.56524 0.57877 0.58746 0.59394 0.60637 Alpha virt. eigenvalues -- 0.61453 0.62581 0.63121 0.64091 0.65999 Alpha virt. eigenvalues -- 0.67532 0.68133 0.69704 0.71393 0.73566 Alpha virt. eigenvalues -- 0.75198 0.76114 0.77879 0.78519 0.80655 Alpha virt. eigenvalues -- 0.81639 0.82985 0.84919 0.85111 0.85476 Alpha virt. eigenvalues -- 0.87231 0.87541 0.90498 0.91227 0.92548 Alpha virt. eigenvalues -- 0.93172 0.94537 0.95075 0.95457 0.96703 Alpha virt. eigenvalues -- 1.00252 1.01736 1.03049 1.04869 1.07378 Alpha virt. eigenvalues -- 1.09473 1.10754 1.12228 1.13582 1.14522 Alpha virt. eigenvalues -- 1.19829 1.25288 1.30429 1.32876 1.33419 Alpha virt. eigenvalues -- 1.36204 1.37661 1.38160 1.40872 1.41708 Alpha virt. eigenvalues -- 1.47822 1.49587 1.50800 1.51810 1.52726 Alpha virt. eigenvalues -- 1.58188 1.59477 1.61155 1.70968 1.71708 Alpha virt. eigenvalues -- 1.72025 1.74117 1.75372 1.77579 1.78503 Alpha virt. eigenvalues -- 1.80058 1.80645 1.82807 1.85549 1.87968 Alpha virt. eigenvalues -- 1.89165 1.92110 1.93490 1.93679 1.94719 Alpha virt. eigenvalues -- 1.97672 2.01828 2.03722 2.05633 2.05823 Alpha virt. eigenvalues -- 2.06664 2.11761 2.17753 2.18584 2.22754 Alpha virt. eigenvalues -- 2.23334 2.24315 2.26131 2.30243 2.31962 Alpha virt. eigenvalues -- 2.33621 2.37264 2.40135 2.50090 2.51579 Alpha virt. eigenvalues -- 2.51816 2.53206 2.55867 2.59242 2.60484 Alpha virt. eigenvalues -- 2.64506 2.65716 2.67540 2.68477 2.68776 Alpha virt. eigenvalues -- 2.73363 2.74995 2.80865 2.92200 2.94516 Alpha virt. eigenvalues -- 2.97249 3.01576 3.12967 3.17603 3.20836 Alpha virt. eigenvalues -- 3.94723 3.98722 4.08686 4.12644 4.19308 Alpha virt. eigenvalues -- 4.19861 4.32023 4.35002 4.39522 4.41523 Alpha virt. eigenvalues -- 4.45115 4.62155 4.84064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.855545 0.659262 -0.035666 -0.027050 -0.033193 0.429344 2 C 0.659262 4.931990 0.373005 -0.027566 -0.037125 -0.033413 3 C -0.035666 0.373005 5.034255 0.365050 -0.028291 -0.027420 4 C -0.027050 -0.027566 0.365050 5.058900 0.371839 -0.035260 5 C -0.033193 -0.037125 -0.028291 0.371839 4.927780 0.663158 6 C 0.429344 -0.033413 -0.027420 -0.035260 0.663158 4.846103 7 H 0.360444 -0.050598 0.006431 -0.000096 0.005860 -0.048767 8 H -0.037109 0.363151 -0.048851 0.003736 0.000225 0.005063 9 H -0.006738 -0.041506 0.361622 -0.035731 0.001049 0.003376 10 H 0.000702 0.003710 -0.033032 0.364719 -0.029674 0.002994 11 H 0.005145 0.000222 0.003888 -0.049692 0.362344 -0.036742 12 H -0.048779 0.005826 -0.000101 0.006338 -0.049371 0.361757 13 H 0.003135 0.000795 -0.034497 0.357458 -0.040681 -0.006555 14 H 0.002834 -0.029143 0.367348 -0.031946 0.003580 0.000758 15 C 0.000334 0.000165 0.000020 -0.000388 0.001894 0.000470 16 C -0.001580 -0.000827 0.000019 -0.000197 0.001035 0.002127 17 C 0.003366 0.000881 -0.000004 0.000046 -0.000448 -0.001093 18 C 0.001304 0.005065 -0.000255 0.000251 -0.000083 0.000016 19 H -0.000043 -0.000007 0.000000 0.000003 0.000047 0.000123 20 H 0.000162 0.000055 0.000000 0.000000 -0.000003 -0.000030 21 O 0.000010 0.000009 0.000010 -0.000625 -0.000232 -0.000199 22 O -0.000502 -0.000777 -0.000053 -0.000025 0.000010 0.000006 23 O -0.000318 -0.000264 -0.000004 -0.001167 -0.000253 0.000093 7 8 9 10 11 12 1 C 0.360444 -0.037109 -0.006738 0.000702 0.005145 -0.048779 2 C -0.050598 0.363151 -0.041506 0.003710 0.000222 0.005826 3 C 0.006431 -0.048851 0.361622 -0.033032 0.003888 -0.000101 4 C -0.000096 0.003736 -0.035731 0.364719 -0.049692 0.006338 5 C 0.005860 0.000225 0.001049 -0.029674 0.362344 -0.049371 6 C -0.048767 0.005063 0.003376 0.002994 -0.036742 0.361757 7 H 0.621542 -0.007937 -0.000185 0.000009 -0.000163 -0.005214 8 H -0.007937 0.585768 0.002158 -0.000132 0.000012 -0.000159 9 H -0.000185 0.002158 0.603013 -0.007773 -0.000015 0.000005 10 H 0.000009 -0.000132 -0.007773 0.591596 -0.004017 -0.000149 11 H -0.000163 0.000012 -0.000015 -0.004017 0.592135 -0.008025 12 H -0.005214 -0.000159 0.000005 -0.000149 -0.008025 0.616306 13 H 0.000011 -0.000017 0.006142 -0.034762 0.002052 -0.000175 14 H -0.000148 -0.003817 -0.037091 0.000505 -0.000131 0.000009 15 C 0.000003 0.000002 0.000000 0.000005 -0.000001 0.000000 16 C -0.000011 -0.000001 -0.000001 0.000001 0.000005 -0.000008 17 C 0.000597 -0.000051 0.000002 -0.000001 -0.000002 -0.000012 18 C -0.000041 0.000102 0.000017 -0.000003 0.000001 0.000002 19 H -0.000003 0.000000 0.000000 0.000000 0.000001 0.000013 20 H 0.000221 0.000006 0.000000 0.000000 0.000000 -0.000001 21 O 0.000000 0.000000 0.000000 -0.000004 0.000025 -0.000001 22 O -0.000006 0.000423 -0.000001 0.000000 0.000000 0.000000 23 O -0.000002 0.000003 0.000000 0.000041 -0.000005 0.000000 13 14 15 16 17 18 1 C 0.003135 0.002834 0.000334 -0.001580 0.003366 0.001304 2 C 0.000795 -0.029143 0.000165 -0.000827 0.000881 0.005065 3 C -0.034497 0.367348 0.000020 0.000019 -0.000004 -0.000255 4 C 0.357458 -0.031946 -0.000388 -0.000197 0.000046 0.000251 5 C -0.040681 0.003580 0.001894 0.001035 -0.000448 -0.000083 6 C -0.006555 0.000758 0.000470 0.002127 -0.001093 0.000016 7 H 0.000011 -0.000148 0.000003 -0.000011 0.000597 -0.000041 8 H -0.000017 -0.003817 0.000002 -0.000001 -0.000051 0.000102 9 H 0.006142 -0.037091 0.000000 -0.000001 0.000002 0.000017 10 H -0.034762 0.000505 0.000005 0.000001 -0.000001 -0.000003 11 H 0.002052 -0.000131 -0.000001 0.000005 -0.000002 0.000001 12 H -0.000175 0.000009 0.000000 -0.000008 -0.000012 0.000002 13 H 0.574455 -0.007270 0.001630 -0.000044 0.000064 0.000502 14 H -0.007270 0.580530 -0.000008 -0.000001 0.000009 0.000029 15 C 0.001630 -0.000008 4.297188 0.342626 -0.025213 -0.037965 16 C -0.000044 -0.000001 0.342626 5.201325 0.464354 -0.026018 17 C 0.000064 0.000009 -0.025213 0.464354 5.212344 0.337023 18 C 0.000502 0.000029 -0.037965 -0.026018 0.337023 4.298389 19 H -0.000010 0.000000 -0.027969 0.358461 -0.030593 0.004254 20 H 0.000000 0.000000 0.004209 -0.030347 0.357754 -0.027685 21 O 0.002250 0.000000 0.595712 -0.067239 0.004301 -0.000347 22 O -0.000102 0.000188 -0.000356 0.004397 -0.069029 0.596276 23 O 0.004622 0.000021 0.218588 -0.093617 -0.097068 0.224862 19 20 21 22 23 1 C -0.000043 0.000162 0.000010 -0.000502 -0.000318 2 C -0.000007 0.000055 0.000009 -0.000777 -0.000264 3 C 0.000000 0.000000 0.000010 -0.000053 -0.000004 4 C 0.000003 0.000000 -0.000625 -0.000025 -0.001167 5 C 0.000047 -0.000003 -0.000232 0.000010 -0.000253 6 C 0.000123 -0.000030 -0.000199 0.000006 0.000093 7 H -0.000003 0.000221 0.000000 -0.000006 -0.000002 8 H 0.000000 0.000006 0.000000 0.000423 0.000003 9 H 0.000000 0.000000 0.000000 -0.000001 0.000000 10 H 0.000000 0.000000 -0.000004 0.000000 0.000041 11 H 0.000001 0.000000 0.000025 0.000000 -0.000005 12 H 0.000013 -0.000001 -0.000001 0.000000 0.000000 13 H -0.000010 0.000000 0.002250 -0.000102 0.004622 14 H 0.000000 0.000000 0.000000 0.000188 0.000021 15 C -0.027969 0.004209 0.595712 -0.000356 0.218588 16 C 0.358461 -0.030347 -0.067239 0.004397 -0.093617 17 C -0.030593 0.357754 0.004301 -0.069029 -0.097068 18 C 0.004254 -0.027685 -0.000347 0.596276 0.224862 19 H 0.506976 -0.001968 -0.000203 -0.000035 0.002391 20 H -0.001968 0.507752 -0.000037 -0.000134 0.002384 21 O -0.000203 -0.000037 7.959146 -0.000028 -0.062142 22 O -0.000035 -0.000134 -0.000028 7.958818 -0.061857 23 O 0.002391 0.002384 -0.062142 -0.061857 8.334842 Mulliken charges: 1 1 C -0.130611 2 C -0.122910 3 C -0.303476 4 C -0.318597 5 C -0.119470 6 C -0.125908 7 H 0.118054 8 H 0.137426 9 H 0.151659 10 H 0.145264 11 H 0.132963 12 H 0.121737 13 H 0.170998 14 H 0.153744 15 C 0.629056 16 C -0.154459 17 C -0.157228 18 C 0.624303 19 H 0.188562 20 H 0.187661 21 O -0.430406 22 O -0.427210 23 O -0.471151 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012556 2 C 0.014516 3 C 0.001927 4 C -0.002335 5 C 0.013493 6 C -0.004172 15 C 0.629056 16 C 0.034102 17 C 0.030434 18 C 0.624303 21 O -0.430406 22 O -0.427210 23 O -0.471151 APT charges: 1 1 C -0.558517 2 C -0.438347 3 C -1.017389 4 C -0.778801 5 C -0.544097 6 C -0.532017 7 H 0.451411 8 H 0.487184 9 H 0.631112 10 H 0.623260 11 H 0.575449 12 H 0.549137 13 H 0.175111 14 H 0.389095 15 C -0.262434 16 C -0.490545 17 C -0.512261 18 C -0.263942 19 H 0.630536 20 H 0.620371 21 O 0.269425 22 O 0.265136 23 O -0.268877 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.107106 2 C 0.048837 3 C 0.002818 4 C 0.019570 5 C 0.031352 6 C 0.017120 15 C -0.262434 16 C 0.139990 17 C 0.108110 18 C -0.263942 21 O 0.269425 22 O 0.265136 23 O -0.268877 Electronic spatial extent (au): = 2270.1268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2157 Y= 0.0371 Z= -3.1757 Tot= 3.4006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.4692 YY= -81.3992 ZZ= -64.8258 XY= -0.6428 XZ= 5.5024 YZ= -0.1930 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5712 YY= -6.5011 ZZ= 10.0723 XY= -0.6428 XZ= 5.5024 YZ= -0.1930 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -44.6629 YYY= 0.2664 ZZZ= -15.6652 XYY= 11.5411 XXY= -1.8587 XXZ= -8.5242 XZZ= -11.3858 YZZ= -0.0345 YYZ= -6.1279 XYZ= 0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1522.3867 YYYY= -844.2529 ZZZZ= -642.5631 XXXY= -5.4366 XXXZ= -192.2405 YYYX= -4.5196 YYYZ= -2.1807 ZZZX= -179.2028 ZZZY= -0.9897 XXYY= -403.0938 XXZZ= -346.1553 YYZZ= -225.2054 XXYZ= 2.2402 YYXZ= -54.1830 ZZXY= -0.1868 N-N= 7.637808995741D+02 E-N=-2.955015497635D+03 KE= 6.070587518269D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 101.891 -2.618 246.631 -14.471 -0.444 163.269 This type of calculation cannot be archived. LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 1 days 20 hours 53 minutes 34.7 seconds. File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 3 23:56:54 2013.