Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87748/Gau-17528.inp" -scrdir="/home/scan-user-1/run/87748/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17529. 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 10-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6483391.cx1b/rwf ---------------------------------------------------------------------- # irc=(maxpoints=150,recorrect=never,calcall) rb3lyp/6-31g(d) geom=con nectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=4,38=1,42=150,44=3,57=2,71=1,131=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=-5,75=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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=4,42=150,44=3,71=1,131=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=-5,75=-5,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=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=4,42=150,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.03346 0.77905 1.44415 C -1.41019 1.36698 0.10017 C -1.41024 -1.36697 0.10018 C -1.03347 -0.77904 1.44415 H -0.0784 1.18344 1.79051 H -1.78116 1.14075 2.16217 H -0.07841 -1.18345 1.7905 H -1.78116 -1.14073 2.16219 H -1.28451 -2.44212 -0.00385 H -1.28445 2.44213 -0.00386 C -2.33357 -0.70166 -0.70056 H -2.87143 -1.23993 -1.47776 C -2.33355 0.70169 -0.70057 H -2.8714 1.23996 -1.47777 O 2.03529 -0.00001 0.40772 C 1.48597 1.13858 -0.19412 O 1.87704 2.24257 0.07682 C 1.48596 -1.13859 -0.19413 O 1.87701 -2.24259 0.07681 C 0.4132 0.69909 -1.11332 H 0.12658 1.33979 -1.93433 C 0.4132 -0.69909 -1.11333 H 0.12655 -1.33978 -1.93433 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 = 150 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033461 0.779047 1.444146 2 6 0 -1.410190 1.366976 0.100166 3 6 0 -1.410238 -1.366968 0.100182 4 6 0 -1.033473 -0.779040 1.444150 5 1 0 -0.078398 1.183444 1.790513 6 1 0 -1.781161 1.140751 2.162169 7 1 0 -0.078410 -1.183451 1.790500 8 1 0 -1.781164 -1.140730 2.162191 9 1 0 -1.284511 -2.442123 -0.003846 10 1 0 -1.284451 2.442130 -0.003857 11 6 0 -2.333566 -0.701659 -0.700561 12 1 0 -2.871429 -1.239927 -1.477757 13 6 0 -2.333548 0.701688 -0.700566 14 1 0 -2.871398 1.239964 -1.477765 15 8 0 2.035288 -0.000011 0.407717 16 6 0 1.485974 1.138575 -0.194116 17 8 0 1.877036 2.242572 0.076818 18 6 0 1.485959 -1.138592 -0.194128 19 8 0 1.877013 -2.242592 0.076805 20 6 0 0.413195 0.699092 -1.113315 21 1 0 0.126582 1.339791 -1.934331 22 6 0 0.413198 -0.699088 -1.113326 23 1 0 0.126552 -1.339784 -1.934331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514552 0.000000 3 C 2.559996 2.733944 0.000000 4 C 1.558087 2.559999 1.514550 0.000000 5 H 1.093459 2.159775 3.337007 2.209860 0.000000 6 H 1.097926 2.107286 3.267725 2.181785 1.743374 7 H 2.209860 3.336996 2.159773 1.093459 2.366895 8 H 2.181786 3.267745 2.107285 1.097927 2.905054 9 H 3.540571 3.812591 1.087468 2.219360 4.221276 10 H 2.219359 1.087468 3.812594 3.540572 2.501723 11 C 2.912479 2.402715 1.391532 2.509186 3.852901 12 H 3.998987 3.379498 2.154324 3.482534 4.935113 13 C 2.509183 1.391535 2.402714 2.912483 3.394593 14 H 3.482531 2.154328 3.379497 3.998991 4.299498 15 O 3.331417 3.719484 3.719516 3.331422 2.789329 16 C 3.026667 2.920023 3.840885 3.564937 2.527454 17 O 3.533056 3.401921 4.882161 4.412573 2.807530 18 C 3.564935 3.840854 2.920057 3.026676 3.431889 19 O 4.412571 4.882134 3.401953 3.533065 4.300948 20 C 2.939356 2.289834 3.010994 3.289126 2.984707 21 H 3.615832 2.549821 3.718549 4.153228 3.733755 22 C 3.289129 3.010968 2.289887 2.939376 3.495408 23 H 4.153213 3.718508 2.549844 3.615830 4.503681 6 7 8 9 10 6 H 0.000000 7 H 2.905067 0.000000 8 H 2.281481 1.743373 0.000000 9 H 4.216073 2.501722 2.575268 0.000000 10 H 2.575262 4.221266 4.216085 4.884253 0.000000 11 C 3.448891 3.394589 2.948437 2.148288 3.386657 12 H 4.483902 4.299494 3.801018 2.477095 4.271817 13 C 2.948416 3.852896 3.448914 3.386657 2.148289 14 H 3.800997 4.935107 4.483926 4.271816 2.477097 15 O 4.352554 2.789326 4.352554 4.141782 4.141752 16 C 4.028183 3.431880 4.628348 4.531356 3.067688 17 O 4.352597 4.300943 5.401661 5.652279 3.168806 18 C 4.628349 2.527451 4.028193 3.067720 4.531329 19 O 5.401665 2.807527 4.352608 3.168841 5.652255 20 C 3.967248 3.495395 4.350758 3.739032 2.674150 21 H 4.523319 4.503680 5.154995 4.474464 2.633039 22 C 4.350757 2.984710 3.967277 2.674198 3.739008 23 H 5.154972 3.733740 4.523328 2.633063 4.474431 11 12 13 14 15 11 C 0.000000 12 H 1.087687 0.000000 13 C 1.403347 2.159447 0.000000 14 H 2.159447 2.479891 1.087687 0.000000 15 O 4.561521 5.400766 4.561513 5.400754 0.000000 16 C 4.269875 5.127569 3.877642 4.543647 1.400117 17 O 5.196343 6.090355 4.550568 5.096035 2.272381 18 C 3.877648 4.543655 4.269865 5.127554 1.400124 19 O 4.550577 5.096048 5.196337 6.090344 2.272383 20 C 3.110814 3.831627 2.777583 3.348719 2.330980 21 H 3.426665 3.981391 2.825171 3.034189 3.305059 22 C 2.777606 3.348745 3.110813 3.831620 2.330978 23 H 2.825168 3.034192 3.426642 3.981364 3.305065 16 17 18 19 20 16 C 0.000000 17 O 1.202141 0.000000 18 C 2.277167 3.414473 0.000000 19 O 3.414469 4.485164 1.202141 0.000000 20 C 1.479502 2.437535 2.317932 3.494661 0.000000 21 H 2.217382 2.814929 3.319427 4.465663 1.080143 22 C 2.317930 3.494657 1.479495 2.437534 1.398180 23 H 3.319434 4.465668 2.217380 2.814932 2.216584 21 22 23 21 H 0.000000 22 C 2.216580 0.000000 23 H 2.679575 1.080142 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1960690 0.8578444 0.6607390 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 814.2259751412 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.679335435 A.U. after 17 cycles NFock= 17 Conv=0.52D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.60D-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= 8.04D-03 2.41D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.38D-05 1.72D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.01D-07 8.71D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.61D-10 2.05D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.70D-13 6.34D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.88D-16 1.69D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32737 Alpha occ. eigenvalues -- -10.23048 -10.23045 -10.22485 -10.22430 -10.21123 Alpha occ. eigenvalues -- -10.21071 -10.20923 -10.20905 -1.12483 -1.06177 Alpha occ. eigenvalues -- -1.02263 -0.87016 -0.81600 -0.76806 -0.76792 Alpha occ. eigenvalues -- -0.68535 -0.63852 -0.62134 -0.61585 -0.57093 Alpha occ. eigenvalues -- -0.53393 -0.50654 -0.50298 -0.48945 -0.46038 Alpha occ. eigenvalues -- -0.45476 -0.44229 -0.43982 -0.43597 -0.42797 Alpha occ. eigenvalues -- -0.41814 -0.40830 -0.39230 -0.37149 -0.36853 Alpha occ. eigenvalues -- -0.35454 -0.34494 -0.31898 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26310 -0.24220 Alpha virt. eigenvalues -- -0.07837 -0.05184 0.03434 0.04518 0.07075 Alpha virt. eigenvalues -- 0.09415 0.09950 0.11364 0.12203 0.12366 Alpha virt. eigenvalues -- 0.14891 0.15050 0.17166 0.17419 0.18646 Alpha virt. eigenvalues -- 0.19717 0.21325 0.21442 0.22513 0.24408 Alpha virt. eigenvalues -- 0.27110 0.27926 0.32360 0.32747 0.39003 Alpha virt. eigenvalues -- 0.40197 0.42379 0.44885 0.45773 0.46687 Alpha virt. eigenvalues -- 0.49413 0.51148 0.52325 0.53598 0.54194 Alpha virt. eigenvalues -- 0.55996 0.57677 0.58962 0.60040 0.60785 Alpha virt. eigenvalues -- 0.61610 0.63706 0.64182 0.64841 0.67738 Alpha virt. eigenvalues -- 0.69901 0.69973 0.73260 0.76279 0.76495 Alpha virt. eigenvalues -- 0.77492 0.79629 0.80065 0.80883 0.82089 Alpha virt. eigenvalues -- 0.82590 0.83831 0.84020 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86520 0.88674 0.89328 0.91074 0.93351 Alpha virt. eigenvalues -- 0.94482 0.97575 0.98522 0.99974 1.00654 Alpha virt. eigenvalues -- 1.03269 1.07049 1.07701 1.10072 1.10353 Alpha virt. eigenvalues -- 1.13343 1.16484 1.17541 1.21533 1.22906 Alpha virt. eigenvalues -- 1.24033 1.27622 1.33202 1.35509 1.38805 Alpha virt. eigenvalues -- 1.38848 1.39720 1.43776 1.47165 1.47357 Alpha virt. eigenvalues -- 1.48138 1.50625 1.51636 1.60109 1.62373 Alpha virt. eigenvalues -- 1.68574 1.70752 1.71628 1.73497 1.76197 Alpha virt. eigenvalues -- 1.77187 1.78514 1.80425 1.80975 1.83294 Alpha virt. eigenvalues -- 1.84658 1.85173 1.85184 1.87105 1.89819 Alpha virt. eigenvalues -- 1.94874 1.95142 1.95994 1.98230 1.98770 Alpha virt. eigenvalues -- 2.04132 2.04614 2.06716 2.09127 2.09881 Alpha virt. eigenvalues -- 2.14583 2.15960 2.22477 2.22939 2.25716 Alpha virt. eigenvalues -- 2.25854 2.28499 2.29272 2.30859 2.36275 Alpha virt. eigenvalues -- 2.36516 2.40350 2.42294 2.44878 2.50044 Alpha virt. eigenvalues -- 2.52777 2.55809 2.58308 2.62669 2.64356 Alpha virt. eigenvalues -- 2.65735 2.65983 2.67467 2.69523 2.70057 Alpha virt. eigenvalues -- 2.72322 2.81569 2.82333 2.90348 2.91233 Alpha virt. eigenvalues -- 2.99706 3.02480 3.09370 3.14510 3.23545 Alpha virt. eigenvalues -- 4.04713 4.11117 4.12113 4.20147 4.28971 Alpha virt. eigenvalues -- 4.29813 4.37607 4.39951 4.48864 4.55254 Alpha virt. eigenvalues -- 4.58738 4.73831 4.97454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081279 0.381319 -0.033581 0.321559 0.360073 0.376802 2 C 0.381319 4.979874 -0.022560 -0.033580 -0.031156 -0.038420 3 C -0.033581 -0.022560 4.979864 0.381320 0.001460 0.001987 4 C 0.321559 -0.033580 0.381320 5.081280 -0.026254 -0.032822 5 H 0.360073 -0.031156 0.001460 -0.026254 0.544391 -0.035929 6 H 0.376802 -0.038420 0.001987 -0.032822 -0.035929 0.572301 7 H -0.026254 0.001460 -0.031155 0.360072 -0.008524 0.003825 8 H -0.032822 0.001987 -0.038421 0.376802 0.003824 -0.012203 9 H 0.004810 0.000206 0.364980 -0.045518 -0.000129 -0.000103 10 H -0.045517 0.364979 0.000206 0.004810 -0.000896 -0.000816 11 C -0.029356 -0.039107 0.538660 -0.031779 0.000809 0.001708 12 H -0.000145 0.005577 -0.048876 0.005147 0.000014 -0.000004 13 C -0.031779 0.538654 -0.039107 -0.029357 0.003526 -0.006090 14 H 0.005147 -0.048876 0.005577 -0.000145 -0.000168 -0.000045 15 O 0.001223 -0.001351 -0.001351 0.001223 -0.000012 0.000040 16 C -0.004091 -0.002004 -0.000146 0.000600 0.008006 0.000185 17 O -0.003727 -0.000620 0.000013 0.000025 0.004267 -0.000022 18 C 0.000601 -0.000146 -0.002003 -0.004090 -0.000194 -0.000059 19 O 0.000025 0.000013 -0.000620 -0.003727 -0.000013 -0.000001 20 C -0.004672 0.099300 -0.016563 -0.009500 -0.008263 0.001871 21 H 0.000909 -0.010210 0.000916 0.000096 0.000149 -0.000035 22 C -0.009501 -0.016564 0.099294 -0.004671 0.000916 0.000119 23 H 0.000096 0.000916 -0.010208 0.000909 -0.000022 0.000005 7 8 9 10 11 12 1 C -0.026254 -0.032822 0.004810 -0.045517 -0.029356 -0.000145 2 C 0.001460 0.001987 0.000206 0.364979 -0.039107 0.005577 3 C -0.031155 -0.038421 0.364980 0.000206 0.538660 -0.048876 4 C 0.360072 0.376802 -0.045518 0.004810 -0.031779 0.005147 5 H -0.008524 0.003824 -0.000129 -0.000896 0.000809 0.000014 6 H 0.003825 -0.012203 -0.000103 -0.000816 0.001708 -0.000004 7 H 0.544391 -0.035929 -0.000896 -0.000129 0.003526 -0.000168 8 H -0.035929 0.572302 -0.000816 -0.000103 -0.006090 -0.000045 9 H -0.000896 -0.000816 0.562702 -0.000003 -0.039221 -0.006822 10 H -0.000129 -0.000103 -0.000003 0.562703 0.006563 -0.000125 11 C 0.003526 -0.006090 -0.039221 0.006563 4.898992 0.370498 12 H -0.000168 -0.000045 -0.006822 -0.000125 0.370498 0.585892 13 C 0.000809 0.001708 0.006563 -0.039221 0.515016 -0.047977 14 H 0.000014 -0.000004 -0.000125 -0.006822 -0.047977 -0.006808 15 O -0.000012 0.000040 0.000042 0.000042 -0.000002 0.000000 16 C -0.000194 -0.000059 -0.000007 -0.000329 0.000412 0.000006 17 O -0.000013 -0.000001 0.000000 0.002159 0.000003 0.000000 18 C 0.008005 0.000185 -0.000329 -0.000007 0.000632 -0.000021 19 O 0.004268 -0.000022 0.002159 0.000000 0.000156 -0.000001 20 C 0.000916 0.000119 0.001324 -0.011826 -0.028574 -0.000162 21 H -0.000022 0.000005 -0.000033 -0.000685 -0.000015 -0.000002 22 C -0.008263 0.001871 -0.011825 0.001324 -0.010291 0.000793 23 H 0.000149 -0.000035 -0.000685 -0.000033 -0.004735 0.000774 13 14 15 16 17 18 1 C -0.031779 0.005147 0.001223 -0.004091 -0.003727 0.000601 2 C 0.538654 -0.048876 -0.001351 -0.002004 -0.000620 -0.000146 3 C -0.039107 0.005577 -0.001351 -0.000146 0.000013 -0.002003 4 C -0.029357 -0.000145 0.001223 0.000600 0.000025 -0.004090 5 H 0.003526 -0.000168 -0.000012 0.008006 0.004267 -0.000194 6 H -0.006090 -0.000045 0.000040 0.000185 -0.000022 -0.000059 7 H 0.000809 0.000014 -0.000012 -0.000194 -0.000013 0.008005 8 H 0.001708 -0.000004 0.000040 -0.000059 -0.000001 0.000185 9 H 0.006563 -0.000125 0.000042 -0.000007 0.000000 -0.000329 10 H -0.039221 -0.006822 0.000042 -0.000329 0.002159 -0.000007 11 C 0.515016 -0.047977 -0.000002 0.000412 0.000003 0.000632 12 H -0.047977 -0.006808 0.000000 0.000006 0.000000 -0.000021 13 C 4.899001 0.370498 -0.000002 0.000632 0.000156 0.000412 14 H 0.370498 0.585891 0.000000 -0.000021 -0.000001 0.000006 15 O -0.000002 0.000000 8.376337 0.208960 -0.063866 0.208957 16 C 0.000632 -0.000021 0.208960 4.324263 0.590914 -0.024430 17 O 0.000156 -0.000001 -0.063866 0.590914 7.998545 -0.000006 18 C 0.000412 0.000006 0.208957 -0.024430 -0.000006 4.324259 19 O 0.000003 0.000000 -0.063867 -0.000006 -0.000030 0.590916 20 C -0.010294 0.000793 -0.098219 0.327264 -0.074049 -0.029138 21 H -0.004736 0.000774 0.002657 -0.029693 0.000191 0.004087 22 C -0.028575 -0.000162 -0.098219 -0.029138 0.003830 0.327272 23 H -0.000015 -0.000002 0.002657 0.004087 -0.000034 -0.029694 19 20 21 22 23 1 C 0.000025 -0.004672 0.000909 -0.009501 0.000096 2 C 0.000013 0.099300 -0.010210 -0.016564 0.000916 3 C -0.000620 -0.016563 0.000916 0.099294 -0.010208 4 C -0.003727 -0.009500 0.000096 -0.004671 0.000909 5 H -0.000013 -0.008263 0.000149 0.000916 -0.000022 6 H -0.000001 0.001871 -0.000035 0.000119 0.000005 7 H 0.004268 0.000916 -0.000022 -0.008263 0.000149 8 H -0.000022 0.000119 0.000005 0.001871 -0.000035 9 H 0.002159 0.001324 -0.000033 -0.011825 -0.000685 10 H 0.000000 -0.011826 -0.000685 0.001324 -0.000033 11 C 0.000156 -0.028574 -0.000015 -0.010291 -0.004735 12 H -0.000001 -0.000162 -0.000002 0.000793 0.000774 13 C 0.000003 -0.010294 -0.004736 -0.028575 -0.000015 14 H 0.000000 0.000793 0.000774 -0.000162 -0.000002 15 O -0.063867 -0.098219 0.002657 -0.098219 0.002657 16 C -0.000006 0.327264 -0.029693 -0.029138 0.004087 17 O -0.000030 -0.074049 0.000191 0.003830 -0.000034 18 C 0.590916 -0.029138 0.004087 0.327272 -0.029694 19 O 7.998544 0.003830 -0.000034 -0.074049 0.000191 20 C 0.003830 5.385761 0.365869 0.356651 -0.031293 21 H -0.000034 0.365869 0.528258 -0.031293 -0.002776 22 C -0.074049 0.356651 -0.031293 5.385750 0.365869 23 H 0.000191 -0.031293 -0.002776 0.365869 0.528257 Mulliken charges: 1 1 C -0.312399 2 C -0.129691 3 C -0.129686 4 C -0.312401 5 H 0.184123 6 H 0.167707 7 H 0.184124 8 H 0.167707 9 H 0.163727 10 H 0.163727 11 C -0.099825 12 H 0.142456 13 C -0.099823 14 H 0.142456 15 O -0.475277 16 C 0.624788 17 O -0.457734 18 C 0.624785 19 O -0.457734 20 C -0.221141 21 H 0.175624 22 C -0.221136 23 H 0.175622 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039431 2 C 0.034036 3 C 0.034041 4 C 0.039430 11 C 0.042630 13 C 0.042633 15 O -0.475277 16 C 0.624788 17 O -0.457734 18 C 0.624785 19 O -0.457734 20 C -0.045517 22 C -0.045513 APT charges: 1 1 C -0.897744 2 C -0.683105 3 C -0.683095 4 C -0.897745 5 H 0.340389 6 H 0.603386 7 H 0.340386 8 H 0.603387 9 H 0.509108 10 H 0.509107 11 C -0.405871 12 H 0.628346 13 C -0.405873 14 H 0.628345 15 O -0.183745 16 C -0.354404 17 O 0.386441 18 C -0.354405 19 O 0.386444 20 C -0.585458 21 H 0.550783 22 C -0.585453 23 H 0.550778 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.046031 2 C -0.173998 3 C -0.173988 4 C 0.046028 11 C 0.222475 13 C 0.222471 15 O -0.183745 16 C -0.354404 17 O 0.386441 18 C -0.354405 19 O 0.386444 20 C -0.034675 22 C -0.034675 Electronic spatial extent (au): = 1897.6207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3054 Y= 0.0000 Z= -1.6307 Tot= 5.5503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4238 YY= -81.7940 ZZ= -68.4237 XY= 0.0001 XZ= -1.7935 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2100 YY= -4.5802 ZZ= 8.7902 XY= 0.0001 XZ= -1.7935 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6239 YYY= 0.0003 ZZZ= 0.8615 XYY= -26.9313 XXY= -0.0003 XXZ= -10.7930 XZZ= 0.2226 YZZ= 0.0000 YYZ= -4.0753 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.5713 YYYY= -844.8650 ZZZZ= -410.7918 XXXY= -0.0002 XXXZ= 8.2931 YYYX= 0.0008 YYYZ= -0.0003 ZZZX= 4.1924 ZZZY= -0.0001 XXYY= -374.6499 XXZZ= -253.5663 YYZZ= -189.1548 XXYZ= -0.0002 YYXZ= 0.9537 ZZXY= 0.0001 N-N= 8.142259751412D+02 E-N=-3.055804408321D+03 KE= 6.071045348108D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 224.902 -0.002 242.491 7.473 -0.001 134.557 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000739 0.000000148 -0.000000557 2 6 -0.000001340 -0.000000705 0.000000065 3 6 0.000000446 0.000000371 0.000000040 4 6 0.000000035 -0.000000241 -0.000000193 5 1 -0.000000006 -0.000000046 0.000000004 6 1 -0.000000475 0.000000306 0.000000141 7 1 0.000000118 -0.000000143 -0.000000016 8 1 -0.000000162 -0.000000014 -0.000000026 9 1 -0.000000106 -0.000000359 -0.000000061 10 1 0.000000261 0.000000419 -0.000000239 11 6 -0.000000908 -0.000000087 -0.000000306 12 1 0.000000244 0.000000158 0.000000056 13 6 0.000000467 0.000000236 0.000000117 14 1 0.000000199 -0.000000014 -0.000000052 15 8 -0.000000337 -0.000000445 0.000000735 16 6 -0.000000848 -0.000000861 -0.000000891 17 8 0.000000454 0.000001088 0.000000371 18 6 0.000000972 0.000001696 0.000000075 19 8 0.000000038 -0.000001258 0.000000184 20 6 0.000001092 -0.000000542 -0.000000215 21 1 -0.000000177 -0.000000059 0.000000704 22 6 -0.000000878 0.000000377 0.000000188 23 1 0.000000174 -0.000000027 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001696 RMS 0.000000524 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 0.2794 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099734 0.779229 1.451243 2 6 0 -1.493102 1.371877 0.115464 3 6 0 -1.493149 -1.371867 0.115480 4 6 0 -1.099746 -0.779221 1.451247 5 1 0 -0.142267 1.183877 1.790711 6 1 0 -1.840714 1.139346 2.177269 7 1 0 -0.142280 -1.183884 1.790698 8 1 0 -1.840717 -1.139325 2.177290 9 1 0 -1.359918 -2.445712 0.007570 10 1 0 -1.359857 2.445720 0.007558 11 6 0 -2.398017 -0.704809 -0.693224 12 1 0 -2.926067 -1.239391 -1.479807 13 6 0 -2.397999 0.704839 -0.693229 14 1 0 -2.926036 1.239428 -1.479815 15 8 0 1.970231 -0.000011 0.415443 16 6 0 1.422853 1.137884 -0.189123 17 8 0 1.810765 2.242654 0.083375 18 6 0 1.422838 -1.137900 -0.189135 19 8 0 1.810742 -2.242673 0.083362 20 6 0 0.363273 0.694652 -1.120162 21 1 0 0.054949 1.343509 -1.926466 22 6 0 0.363275 -0.694647 -1.120173 23 1 0 0.054920 -1.343502 -1.926465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513365 0.000000 3 C 2.562470 2.743744 0.000000 4 C 1.558450 2.562473 1.513363 0.000000 5 H 1.093491 2.160220 3.341124 2.210375 0.000000 6 H 1.098112 2.103793 3.267717 2.181065 1.742450 7 H 2.210376 3.341114 2.160218 1.093490 2.367761 8 H 2.181066 3.267736 2.103793 1.098113 2.903695 9 H 3.542899 3.821434 1.087445 2.220154 4.223290 10 H 2.220153 1.087445 3.821437 3.542900 2.500880 11 C 2.913185 2.405300 1.384830 2.507947 3.850386 12 H 4.000172 3.378905 2.148428 3.484004 4.931335 13 C 2.507944 1.384833 2.405300 2.913189 3.389360 14 H 3.484001 2.148432 3.378905 4.000176 4.295206 15 O 3.332384 3.737210 3.737241 3.332389 2.784888 16 C 3.030327 2.941143 3.859366 3.567858 2.524175 17 O 3.533225 3.416843 4.897105 4.412921 2.801845 18 C 3.567856 3.859335 2.941175 3.030336 3.429285 19 O 4.412920 4.897079 3.416874 3.533234 4.297736 20 C 2.959673 2.330565 3.040331 3.305279 2.994677 21 H 3.613948 2.562567 3.733553 4.153101 3.725826 22 C 3.305281 3.040305 2.330617 2.959693 3.501096 23 H 4.153086 3.733514 2.562589 3.613946 4.499325 6 7 8 9 10 6 H 0.000000 7 H 2.903707 0.000000 8 H 2.278671 1.742450 0.000000 9 H 4.217986 2.500879 2.577887 0.000000 10 H 2.577883 4.223281 4.217998 4.891431 0.000000 11 C 3.457055 3.389356 2.956221 2.144646 3.390384 12 H 4.495619 4.295202 3.816066 2.473929 4.271453 13 C 2.956201 3.850381 3.457078 3.390383 2.144646 14 H 3.816046 4.931328 4.495643 4.271452 2.473931 15 O 4.350341 2.784884 4.350341 4.151831 4.151801 16 C 4.031214 3.429276 4.629955 4.541438 3.081006 17 O 4.351434 4.297731 5.399591 5.660366 3.178023 18 C 4.629956 2.524172 4.031224 3.081038 4.541411 19 O 5.399596 2.801842 4.351444 3.178058 5.660342 20 C 3.991036 3.501083 4.369695 3.755402 2.703178 21 H 4.525027 4.499324 5.157406 4.483363 2.637612 22 C 4.369694 2.994679 3.991063 2.703224 3.755379 23 H 5.157383 3.725811 4.525035 2.637636 4.483329 11 12 13 14 15 11 C 0.000000 12 H 1.087809 0.000000 13 C 1.409647 2.162774 0.000000 14 H 2.162774 2.478820 1.087809 0.000000 15 O 4.561521 5.394606 4.561513 5.394594 0.000000 16 C 4.271848 5.121563 3.878216 4.537514 1.399974 17 O 5.196584 6.083235 4.547711 5.087957 2.272717 18 C 3.878222 4.537523 4.271837 5.121548 1.399981 19 O 4.547720 5.087969 5.196577 6.083224 2.272718 20 C 3.124978 3.832705 2.794100 3.353459 2.328723 21 H 3.425425 3.969552 2.818817 3.016058 3.310270 22 C 2.794123 3.353484 3.124976 3.832696 2.328721 23 H 2.818814 3.016061 3.425402 3.969524 3.310274 16 17 18 19 20 16 C 0.000000 17 O 1.202184 0.000000 18 C 2.275784 3.413634 0.000000 19 O 3.413630 4.485327 1.202184 0.000000 20 C 1.478512 2.437221 2.312517 3.488769 0.000000 21 H 2.220766 2.816169 3.323677 4.470226 1.079910 22 C 2.312516 3.488766 1.478505 2.437219 1.389299 23 H 3.323684 4.470230 2.220763 2.816172 2.213431 21 22 23 21 H 0.000000 22 C 2.213426 0.000000 23 H 2.687011 1.079909 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1927362 0.8545361 0.6592581 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 813.3453333738 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= 7.68D-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= -0.123660 0.000001 0.011385 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.679612332 A.U. after 14 cycles NFock= 14 Conv=0.77D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.60D-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= 7.93D-03 2.45D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.31D-05 1.81D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-07 9.19D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.47D-10 2.26D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.62D-13 6.52D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.70D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 6.94D-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 -0.000224246 0.000057179 0.000216840 2 6 -0.002610380 0.000826758 0.001533488 3 6 -0.002608456 -0.000826988 0.001533369 4 6 -0.000224937 -0.000057272 0.000217163 5 1 0.000007627 0.000004934 -0.000096156 6 1 0.000117615 -0.000031744 0.000121485 7 1 0.000007750 -0.000005123 -0.000096178 8 1 0.000117927 0.000032028 0.000121309 9 1 -0.000175736 -0.000045499 0.000101628 10 1 -0.000175365 0.000045557 0.000101448 11 6 0.000054620 -0.000428482 0.000066762 12 1 0.000158088 0.000025406 -0.000041914 13 6 0.000055987 0.000428635 0.000067192 14 1 0.000158045 -0.000025266 -0.000042022 15 8 0.000080574 -0.000000463 0.000359369 16 6 0.000480920 -0.000078656 -0.000140456 17 8 -0.000221397 -0.000031205 0.000111539 18 6 0.000482744 0.000079488 -0.000139431 19 8 -0.000221814 0.000031029 0.000111361 20 6 0.002378729 -0.000183202 -0.002227450 21 1 -0.000007644 -0.000104179 0.000174221 22 6 0.002376632 0.000182976 -0.002226953 23 1 -0.000007284 0.000104088 0.000173387 ------------------------------------------------------------------- Cartesian Forces: Max 0.002610380 RMS 0.000786157 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 = 0.000002658 at pt 18 Maximum DWI gradient std dev = 0.041874416 at pt 21 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27941 NET REACTION COORDINATE UP TO THIS POINT = 0.27941 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100914 0.779404 1.452589 2 6 0 -1.510313 1.376772 0.124895 3 6 0 -1.510354 -1.376761 0.124907 4 6 0 -1.100926 -0.779396 1.452592 5 1 0 -0.140794 1.184123 1.784525 6 1 0 -1.834392 1.138130 2.187076 7 1 0 -0.140807 -1.184130 1.784514 8 1 0 -1.834398 -1.138108 2.187093 9 1 0 -1.371950 -2.449689 0.014479 10 1 0 -1.371886 2.449697 0.014467 11 6 0 -2.397187 -0.707748 -0.692191 12 1 0 -2.916393 -1.239212 -1.486732 13 6 0 -2.397168 0.707779 -0.692196 14 1 0 -2.916359 1.239251 -1.486741 15 8 0 1.970697 -0.000011 0.417120 16 6 0 1.425615 1.137239 -0.190331 17 8 0 1.809904 2.242755 0.084074 18 6 0 1.425603 -1.137254 -0.190340 19 8 0 1.809881 -2.242775 0.084061 20 6 0 0.378867 0.690910 -1.133235 21 1 0 0.049956 1.346612 -1.925070 22 6 0 0.378864 -0.690908 -1.133242 23 1 0 0.049936 -1.346603 -1.925075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512358 0.000000 3 C 2.565039 2.753533 0.000000 4 C 1.558799 2.565041 1.512357 0.000000 5 H 1.093531 2.160339 3.344870 2.210755 0.000000 6 H 1.098247 2.101086 3.268366 2.180446 1.741390 7 H 2.210756 3.344862 2.160338 1.093531 2.368253 8 H 2.180446 3.268380 2.101088 1.098247 2.902260 9 H 3.545230 3.830553 1.087439 2.220698 4.225328 10 H 2.220698 1.087439 3.830555 3.545231 2.500074 11 C 2.914108 2.408194 1.379021 2.507094 3.847676 12 H 4.001298 3.379020 2.143186 3.485251 4.927233 13 C 2.507091 1.379022 2.408194 2.914112 3.384121 14 H 3.485249 2.143187 3.379020 4.001301 4.290453 15 O 3.333838 3.754778 3.754802 3.333843 2.780353 16 C 3.034894 2.962502 3.878077 3.571568 2.521089 17 O 3.533707 3.431535 4.911891 4.413521 2.795971 18 C 3.571566 3.878054 2.962531 3.034903 3.426731 19 O 4.413520 4.911870 3.431560 3.533716 4.294221 20 C 2.980615 2.371138 3.070397 3.322362 3.004435 21 H 3.613144 2.576375 3.748831 4.153678 3.718048 22 C 3.322361 3.070375 2.371176 2.980628 3.507014 23 H 4.153670 3.748803 2.576401 3.613149 4.494673 6 7 8 9 10 6 H 0.000000 7 H 2.902272 0.000000 8 H 2.276239 1.741389 0.000000 9 H 4.219772 2.500074 2.579603 0.000000 10 H 2.579602 4.225319 4.219783 4.899386 0.000000 11 C 3.466148 3.384118 2.965167 2.141226 3.394122 12 H 4.507698 4.290450 3.831177 2.470667 4.271668 13 C 2.965152 3.847671 3.466167 3.394122 2.141227 14 H 3.831163 4.927228 4.507719 4.271667 2.470668 15 O 4.348196 2.780351 4.348196 4.163691 4.163659 16 C 4.034813 3.426725 4.632174 4.553501 3.096854 17 O 4.350138 4.294218 5.397579 5.669926 3.189272 18 C 4.632176 2.521089 4.034823 3.096892 4.553472 19 O 5.397584 2.795971 4.350149 3.189310 5.669901 20 C 4.015343 3.507006 4.389581 3.774383 2.734170 21 H 4.528132 4.494670 5.160863 4.493948 2.645796 22 C 4.389578 3.004434 4.015363 2.734213 3.774356 23 H 5.160851 3.718042 4.528146 2.645832 4.493917 11 12 13 14 15 11 C 0.000000 12 H 1.087807 0.000000 13 C 1.415527 2.166023 0.000000 14 H 2.166023 2.478463 1.087807 0.000000 15 O 4.561783 5.389241 4.561775 5.389228 0.000000 16 C 4.274302 5.116758 3.879430 4.532530 1.399803 17 O 5.196890 6.076957 4.545129 5.080556 2.273054 18 C 3.879440 4.532544 4.274293 5.116744 1.399806 19 O 4.545139 5.080570 5.196883 6.076946 2.273055 20 C 3.139624 3.835241 2.810901 3.359190 2.326993 21 H 3.424748 3.959528 2.813628 3.000448 3.314889 22 C 2.810919 3.359213 3.139617 3.835228 2.326992 23 H 2.813636 3.000464 3.424732 3.959506 3.314892 16 17 18 19 20 16 C 0.000000 17 O 1.202140 0.000000 18 C 2.274493 3.412836 0.000000 19 O 3.412835 4.485530 1.202140 0.000000 20 C 1.477823 2.436787 2.308006 3.483693 0.000000 21 H 2.223869 2.817294 3.327354 4.474108 1.079412 22 C 2.308006 3.483693 1.477820 2.436786 1.381818 23 H 3.327357 4.474110 2.223869 2.817296 2.210581 21 22 23 21 H 0.000000 22 C 2.210579 0.000000 23 H 2.693215 1.079411 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1892098 0.8510288 0.6576706 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 812.3959329215 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= 0.000008 0.000000 0.000094 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.680364819 A.U. after 13 cycles NFock= 13 Conv=0.95D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D-01 1.51D-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= 7.74D-03 2.47D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.18D-05 1.88D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.87D-07 9.59D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.43D-10 2.43D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.52D-13 6.61D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.49D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000412592 0.000078854 0.000417652 2 6 -0.004656707 0.001391045 0.002681089 3 6 -0.004656192 -0.001390719 0.002680718 4 6 -0.000412542 -0.000078790 0.000417480 5 1 0.000017825 0.000004868 -0.000162567 6 1 0.000185953 -0.000044259 0.000222746 7 1 0.000017827 -0.000004869 -0.000162540 8 1 0.000185907 0.000044235 0.000222711 9 1 -0.000313838 -0.000097030 0.000183888 10 1 -0.000313879 0.000097026 0.000183917 11 6 0.000138736 -0.000719299 0.000179798 12 1 0.000237727 0.000019196 -0.000115714 13 6 0.000138616 0.000719363 0.000179865 14 1 0.000237728 -0.000019207 -0.000115700 15 8 0.000168095 -0.000000041 0.000612428 16 6 0.000855271 -0.000150162 -0.000327220 17 8 -0.000360162 -0.000007638 0.000251962 18 6 0.000855235 0.000150096 -0.000327055 19 8 -0.000360063 0.000007557 0.000251997 20 6 0.004269760 -0.000597390 -0.003797712 21 1 -0.000046107 -0.000061258 0.000159813 22 6 0.004269576 0.000597335 -0.003797207 23 1 -0.000046175 0.000061085 0.000159651 ------------------------------------------------------------------- Cartesian Forces: Max 0.004656707 RMS 0.001386727 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 = 0.000002788 at pt 14 Maximum DWI gradient std dev = 0.026309766 at pt 12 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27932 NET REACTION COORDINATE UP TO THIS POINT = 0.55873 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102354 0.779574 1.454122 2 6 0 -1.527330 1.381603 0.134403 3 6 0 -1.527370 -1.381591 0.134413 4 6 0 -1.102367 -0.779566 1.454125 5 1 0 -0.139438 1.184260 1.778088 6 1 0 -1.827830 1.137023 2.197320 7 1 0 -0.139452 -1.184267 1.778078 8 1 0 -1.827836 -1.137001 2.197335 9 1 0 -1.385354 -2.453912 0.022371 10 1 0 -1.385292 2.453920 0.022359 11 6 0 -2.396487 -0.710483 -0.691323 12 1 0 -2.907464 -1.239193 -1.493011 13 6 0 -2.396468 0.710513 -0.691328 14 1 0 -2.907431 1.239231 -1.493020 15 8 0 1.971192 -0.000012 0.418745 16 6 0 1.428655 1.136629 -0.191712 17 8 0 1.809013 2.242870 0.084867 18 6 0 1.428643 -1.136644 -0.191721 19 8 0 1.808990 -2.242890 0.084854 20 6 0 0.394490 0.687613 -1.146434 21 1 0 0.045945 1.349360 -1.924164 22 6 0 0.394487 -0.687611 -1.146440 23 1 0 0.045925 -1.349351 -1.924169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511523 0.000000 3 C 2.567665 2.763194 0.000000 4 C 1.559141 2.567667 1.511522 0.000000 5 H 1.093587 2.160299 3.348374 2.211062 0.000000 6 H 1.098375 2.098987 3.269446 2.179897 1.740302 7 H 2.211063 3.348367 2.160297 1.093587 2.368527 8 H 2.179897 3.269459 2.098988 1.098375 2.900812 9 H 3.547595 3.839776 1.087471 2.221133 4.227427 10 H 2.221133 1.087471 3.839777 3.547596 2.499355 11 C 2.915130 2.411240 1.373896 2.506485 3.844777 12 H 4.002429 3.379618 2.138562 3.486437 4.922924 13 C 2.506483 1.373897 2.411241 2.915134 3.378852 14 H 3.486436 2.138563 3.379618 4.002432 4.285435 15 O 3.335633 3.772183 3.772206 3.335637 2.775801 16 C 3.040110 2.983993 3.896905 3.575843 2.518193 17 O 3.534424 3.446073 4.926522 4.414308 2.790003 18 C 3.575841 3.896884 2.984019 3.040118 3.424270 19 O 4.414308 4.926504 3.446098 3.534433 4.290544 20 C 3.001982 2.411547 3.100922 3.340075 3.014062 21 H 3.613318 2.591126 3.764459 4.154971 3.710566 22 C 3.340074 3.100901 2.411581 3.001994 3.513097 23 H 4.154964 3.764434 2.591150 3.613323 4.490017 6 7 8 9 10 6 H 0.000000 7 H 2.900822 0.000000 8 H 2.274024 1.740302 0.000000 9 H 4.221493 2.499355 2.580797 0.000000 10 H 2.580797 4.227419 4.221503 4.907832 0.000000 11 C 3.475760 3.378849 2.974833 2.138058 3.397838 12 H 4.520017 4.285432 3.846388 2.467538 4.272288 13 C 2.974819 3.844773 3.475777 3.397838 2.138059 14 H 3.846374 4.922919 4.520037 4.272286 2.467539 15 O 4.346118 2.775800 4.346118 4.176738 4.176707 16 C 4.038832 3.424265 4.634833 4.566887 3.114382 17 O 4.348791 4.290541 5.395621 5.680461 3.201880 18 C 4.634835 2.518193 4.038842 3.114419 4.566860 19 O 5.395626 2.790003 4.348801 3.201917 5.680437 20 C 4.039971 3.513089 4.410073 3.795145 2.766504 21 H 4.532411 4.490015 5.165250 4.505828 2.656586 22 C 4.410070 3.014061 4.039988 2.766545 3.795119 23 H 5.165239 3.710560 4.532425 2.656621 4.505799 11 12 13 14 15 11 C 0.000000 12 H 1.087812 0.000000 13 C 1.420996 2.169140 0.000000 14 H 2.169140 2.478424 1.087812 0.000000 15 O 4.562197 5.384391 4.562188 5.384378 0.000000 16 C 4.277049 5.112713 3.881077 4.528307 1.399627 17 O 5.197210 6.071212 4.542760 5.073644 2.273388 18 C 3.881087 4.528321 4.277040 5.112700 1.399630 19 O 4.542770 5.073658 5.197204 6.071201 2.273389 20 C 3.154576 3.838698 2.827914 3.365574 2.325640 21 H 3.424664 3.950839 2.809519 2.986711 3.319127 22 C 2.827930 3.365595 3.154570 3.838684 2.325640 23 H 2.809527 2.986727 3.424650 3.950818 3.319129 16 17 18 19 20 16 C 0.000000 17 O 1.202055 0.000000 18 C 2.273273 3.412081 0.000000 19 O 3.412080 4.485759 1.202055 0.000000 20 C 1.477365 2.436350 2.304097 3.479184 0.000000 21 H 2.226776 2.818328 3.330680 4.477581 1.079007 22 C 2.304097 3.479184 1.477362 2.436349 1.375224 23 H 3.330683 4.477584 2.226776 2.818330 2.208074 21 22 23 21 H 0.000000 22 C 2.208073 0.000000 23 H 2.698711 1.079007 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1855727 0.8473815 0.6560116 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 811.4010988896 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= -0.000012 0.000000 0.000119 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.681475769 A.U. after 13 cycles NFock= 13 Conv=0.89D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D-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= 7.67D-03 2.49D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.00D-05 1.94D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.80D-07 9.93D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.43D-10 2.59D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.42D-13 6.61D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.27D-16 1.85D-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 -0.000628099 0.000090578 0.000625793 2 6 -0.006096475 0.001777680 0.003533792 3 6 -0.006095941 -0.001777359 0.003533418 4 6 -0.000628063 -0.000090525 0.000625643 5 1 0.000022079 0.000001308 -0.000215776 6 1 0.000239633 -0.000048837 0.000306511 7 1 0.000022074 -0.000001306 -0.000215763 8 1 0.000239609 0.000048820 0.000306469 9 1 -0.000448970 -0.000137058 0.000268475 10 1 -0.000448994 0.000137079 0.000268493 11 6 0.000164795 -0.000879616 0.000213490 12 1 0.000275943 0.000011494 -0.000149880 13 6 0.000164678 0.000879664 0.000213582 14 1 0.000275932 -0.000011497 -0.000149871 15 8 0.000242375 -0.000000057 0.000775065 16 6 0.001210865 -0.000192325 -0.000523128 17 8 -0.000470051 0.000019477 0.000395011 18 6 0.001210869 0.000192269 -0.000522940 19 8 -0.000469972 -0.000019555 0.000395061 20 6 0.005653518 -0.000774208 -0.004974234 21 1 -0.000044517 -0.000038644 0.000132364 22 6 0.005653217 0.000773995 -0.004973942 23 1 -0.000044505 0.000038622 0.000132366 ------------------------------------------------------------------- Cartesian Forces: Max 0.006096475 RMS 0.001824539 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 = 0.000002503 at pt 19 Maximum DWI gradient std dev = 0.015511031 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27934 NET REACTION COORDINATE UP TO THIS POINT = 0.83807 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104104 0.779733 1.455887 2 6 0 -1.544130 1.386316 0.143970 3 6 0 -1.544168 -1.386304 0.143980 4 6 0 -1.104116 -0.779725 1.455890 5 1 0 -0.138250 1.184264 1.771434 6 1 0 -1.821086 1.136073 2.207991 7 1 0 -0.138264 -1.184270 1.771424 8 1 0 -1.821092 -1.136052 2.208004 9 1 0 -1.400262 -2.458366 0.031332 10 1 0 -1.400200 2.458375 0.031321 11 6 0 -2.395928 -0.712982 -0.690620 12 1 0 -2.899446 -1.239340 -1.498553 13 6 0 -2.395910 0.713012 -0.690624 14 1 0 -2.899413 1.239378 -1.498562 15 8 0 1.971721 -0.000012 0.420295 16 6 0 1.432003 1.136064 -0.193316 17 8 0 1.808101 2.243005 0.085775 18 6 0 1.431991 -1.136080 -0.193325 19 8 0 1.808078 -2.243026 0.085762 20 6 0 0.410138 0.684766 -1.159748 21 1 0 0.043210 1.351743 -1.923986 22 6 0 0.410134 -0.684766 -1.159754 23 1 0 0.043190 -1.351735 -1.923991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510858 0.000000 3 C 2.570306 2.772620 0.000000 4 C 1.559458 2.570307 1.510858 0.000000 5 H 1.093659 2.160084 3.351571 2.211271 0.000000 6 H 1.098499 2.097500 3.270965 2.179446 1.739207 7 H 2.211271 3.351564 2.160083 1.093659 2.368534 8 H 2.179446 3.270976 2.097501 1.098499 2.899382 9 H 3.549979 3.849022 1.087528 2.221464 4.229584 10 H 2.221464 1.087528 3.849023 3.549980 2.498775 11 C 2.916248 2.414364 1.369458 2.506140 3.841661 12 H 4.003577 3.380657 2.134548 3.487577 4.918423 13 C 2.506138 1.369458 2.414365 2.916251 3.373550 14 H 3.487575 2.134548 3.380657 4.003581 4.280180 15 O 3.337837 3.789389 3.789411 3.337842 2.771293 16 C 3.046093 3.005621 3.915827 3.580786 2.515603 17 O 3.535437 3.460456 4.940949 4.415328 2.784001 18 C 3.580785 3.915807 3.005646 3.046102 3.421977 19 O 4.415328 4.940932 3.460479 3.535446 4.286723 20 C 3.023822 2.451738 3.131829 3.358462 3.023584 21 H 3.614841 2.607161 3.780629 4.157292 3.703662 22 C 3.358460 3.131809 2.451769 3.023833 3.519355 23 H 4.157285 3.780606 2.607183 3.614845 4.485575 6 7 8 9 10 6 H 0.000000 7 H 2.899392 0.000000 8 H 2.272125 1.739206 0.000000 9 H 4.223142 2.498775 2.581378 0.000000 10 H 2.581379 4.229576 4.223152 4.916741 0.000000 11 C 3.485885 3.373547 2.985204 2.135166 3.401497 12 H 4.532540 4.280177 3.861617 2.464575 4.273331 13 C 2.985192 3.841657 3.485901 3.401496 2.135166 14 H 3.861605 4.918418 4.532558 4.273330 2.464576 15 O 4.344183 2.771291 4.344183 4.191070 4.191041 16 C 4.043372 3.421973 4.638047 4.581716 3.133742 17 O 4.347423 4.286720 5.393786 5.692051 3.215982 18 C 4.638049 2.515603 4.043381 3.133778 4.581689 19 O 5.393792 2.784002 4.347434 3.216019 5.692028 20 C 4.064936 3.519349 4.431199 3.817788 2.800296 21 H 4.538209 4.485572 5.170889 4.519271 2.670448 22 C 4.431196 3.023582 4.064951 2.800335 3.817762 23 H 5.170879 3.703655 4.538222 2.670482 4.519244 11 12 13 14 15 11 C 0.000000 12 H 1.087815 0.000000 13 C 1.425994 2.172091 0.000000 14 H 2.172091 2.478719 1.087815 0.000000 15 O 4.562765 5.380166 4.562757 5.380154 0.000000 16 C 4.280110 5.109564 3.883195 4.524987 1.399458 17 O 5.197549 6.066121 4.540636 5.067354 2.273719 18 C 3.883205 4.525001 4.280102 5.109551 1.399460 19 O 4.540647 5.067369 5.197543 6.066110 2.273720 20 C 3.169825 3.843218 2.845133 3.372762 2.324651 21 H 3.425446 3.943848 2.806861 2.975339 3.322958 22 C 2.845148 3.372782 3.169818 3.843205 2.324650 23 H 2.806869 2.975356 3.425433 3.943828 3.322960 16 17 18 19 20 16 C 0.000000 17 O 1.201940 0.000000 18 C 2.272144 3.411389 0.000000 19 O 3.411388 4.486031 1.201940 0.000000 20 C 1.477115 2.435926 2.300791 3.475269 0.000000 21 H 2.229458 2.819278 3.333642 4.480648 1.078682 22 C 2.300792 3.475270 1.477113 2.435925 1.369532 23 H 3.333644 4.480651 2.229457 2.819279 2.205914 21 22 23 21 H 0.000000 22 C 2.205913 0.000000 23 H 2.703479 1.078682 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1818261 0.8435805 0.6542777 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 810.3573992800 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= -0.000035 0.000000 0.000143 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.682839466 A.U. after 13 cycles NFock= 13 Conv=0.81D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.62D-01 1.44D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 7.85D-03 2.50D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.93D-05 2.01D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.72D-07 1.02D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.42D-10 2.74D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.33D-13 6.55D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.09D-16 1.89D-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 -0.000855804 0.000094792 0.000831197 2 6 -0.007014077 0.001990269 0.004110689 3 6 -0.007013563 -0.001989943 0.004110328 4 6 -0.000855760 -0.000094737 0.000831048 5 1 0.000019663 -0.000004658 -0.000254916 6 1 0.000277838 -0.000047758 0.000369234 7 1 0.000019659 0.000004661 -0.000254905 8 1 0.000277819 0.000047741 0.000369192 9 1 -0.000571255 -0.000167119 0.000347617 10 1 -0.000571279 0.000167142 0.000347633 11 6 0.000156305 -0.000934523 0.000208558 12 1 0.000279903 0.000002164 -0.000159571 13 6 0.000156180 0.000934562 0.000208659 14 1 0.000279890 -0.000002167 -0.000159561 15 8 0.000303308 -0.000000060 0.000850353 16 6 0.001525979 -0.000208577 -0.000719279 17 8 -0.000547999 0.000046388 0.000533099 18 6 0.001525984 0.000208518 -0.000719097 19 8 -0.000547928 -0.000046471 0.000533164 20 6 0.006593923 -0.000810121 -0.005780150 21 1 -0.000016219 -0.000023926 0.000088291 22 6 0.006593643 0.000809918 -0.005779876 23 1 -0.000016210 0.000023904 0.000088292 ------------------------------------------------------------------- Cartesian Forces: Max 0.007014077 RMS 0.002117688 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 = 0.000002119 at pt 19 Maximum DWI gradient std dev = 0.011065930 at pt 25 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27935 NET REACTION COORDINATE UP TO THIS POINT = 1.11741 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106194 0.779875 1.457909 2 6 0 -1.560691 1.390856 0.153569 3 6 0 -1.560728 -1.390843 0.153578 4 6 0 -1.106206 -0.779867 1.457911 5 1 0 -0.137280 1.184124 1.764612 6 1 0 -1.814240 1.135314 2.219023 7 1 0 -0.137294 -1.184131 1.764602 8 1 0 -1.814247 -1.135293 2.219036 9 1 0 -1.416682 -2.463007 0.041364 10 1 0 -1.416621 2.463017 0.041353 11 6 0 -2.395503 -0.715236 -0.690057 12 1 0 -2.892408 -1.239640 -1.503341 13 6 0 -2.395484 0.715267 -0.690062 14 1 0 -2.892375 1.239678 -1.503349 15 8 0 1.972288 -0.000012 0.421740 16 6 0 1.435664 1.135551 -0.195170 17 8 0 1.807173 2.243163 0.086806 18 6 0 1.435651 -1.135566 -0.195178 19 8 0 1.807150 -2.243183 0.086793 20 6 0 0.425803 0.682339 -1.173150 21 1 0 0.041907 1.353783 -1.924688 22 6 0 0.425798 -0.682339 -1.173155 23 1 0 0.041888 -1.353775 -1.924692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510354 0.000000 3 C 2.572916 2.781699 0.000000 4 C 1.559741 2.572917 1.510354 0.000000 5 H 1.093745 2.159699 3.354413 2.211366 0.000000 6 H 1.098618 2.096590 3.272889 2.179110 1.738122 7 H 2.211367 3.354407 2.159698 1.093745 2.368254 8 H 2.179110 3.272900 2.096592 1.098618 2.898002 9 H 3.552364 3.858185 1.087602 2.221703 4.231787 10 H 2.221703 1.087602 3.858186 3.552364 2.498380 11 C 2.917436 2.417486 1.365655 2.506039 3.838299 12 H 4.004747 3.382059 2.131106 3.488685 4.913743 13 C 2.506037 1.365655 2.417487 2.917439 3.368195 14 H 3.488683 2.131106 3.382060 4.004750 4.274717 15 O 3.340497 3.806360 3.806380 3.340502 2.766904 16 C 3.052903 3.027366 3.934800 3.586447 2.513415 17 O 3.536784 3.474679 4.955120 4.416607 2.778037 18 C 3.586446 3.934782 3.027390 3.052911 3.419920 19 O 4.416607 4.955105 3.474702 3.536793 4.282793 20 C 3.046145 2.491654 3.163004 3.377511 3.033034 21 H 3.617937 2.624661 3.797446 4.160841 3.697543 22 C 3.377509 3.162985 2.491683 3.046155 3.525793 23 H 4.160835 3.797424 2.624682 3.617941 4.481517 6 7 8 9 10 6 H 0.000000 7 H 2.898011 0.000000 8 H 2.270606 1.738122 0.000000 9 H 4.224709 2.498381 2.581306 0.000000 10 H 2.581307 4.231779 4.224718 4.926025 0.000000 11 C 3.496449 3.368192 2.996186 2.132550 3.405065 12 H 4.545200 4.274714 3.876778 2.461810 4.274774 13 C 2.996174 3.838295 3.496464 3.405065 2.132551 14 H 3.876767 4.913738 4.545217 4.274773 2.461811 15 O 4.342463 2.766903 4.342463 4.206680 4.206651 16 C 4.048482 3.419916 4.641879 4.597983 3.154939 17 O 4.346069 4.282790 5.392129 5.704678 3.231602 18 C 4.641881 2.513415 4.048490 3.154974 4.597957 19 O 5.392135 2.778039 4.346079 3.231638 5.704655 20 C 4.090210 3.525787 4.452924 3.842265 2.835553 21 H 4.545696 4.481515 5.177958 4.534394 2.687568 22 C 4.452921 3.033032 4.090224 2.835590 3.842240 23 H 5.177949 3.697537 4.545707 2.687601 4.534368 11 12 13 14 15 11 C 0.000000 12 H 1.087816 0.000000 13 C 1.430503 2.174860 0.000000 14 H 2.174860 2.479317 1.087816 0.000000 15 O 4.563468 5.376605 4.563460 5.376593 0.000000 16 C 4.283475 5.107352 3.885776 4.522620 1.399302 17 O 5.197896 6.061728 4.538758 5.061752 2.274044 18 C 3.885785 4.522634 4.283468 5.107339 1.399304 19 O 4.538768 5.061766 5.197891 6.061717 2.274045 20 C 3.185335 3.848837 2.862537 3.380823 2.323983 21 H 3.427261 3.938728 2.805865 2.966573 3.326388 22 C 2.862552 3.380842 3.185328 3.848824 2.323983 23 H 2.805874 2.966589 3.427248 3.938709 3.326390 16 17 18 19 20 16 C 0.000000 17 O 1.201805 0.000000 18 C 2.271117 3.410770 0.000000 19 O 3.410770 4.486346 1.201805 0.000000 20 C 1.477046 2.435538 2.298043 3.471925 0.000000 21 H 2.231908 2.820154 3.336253 4.483337 1.078435 22 C 2.298044 3.471925 1.477044 2.435537 1.364678 23 H 3.336256 4.483339 2.231908 2.820155 2.204080 21 22 23 21 H 0.000000 22 C 2.204079 0.000000 23 H 2.707558 1.078435 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1779887 0.8396275 0.6524727 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 809.2678114162 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000058 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.684366119 A.U. after 13 cycles NFock= 13 Conv=0.73D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.62D-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= 8.01D-03 2.51D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.01D-05 2.07D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.64D-07 1.04D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.40D-10 2.87D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.33D-13 6.40D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.15D-16 1.88D-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 -0.001082851 0.000092458 0.001024698 2 6 -0.007509310 0.002056370 0.004451530 3 6 -0.007508825 -0.002056049 0.004451187 4 6 -0.001082802 -0.000092402 0.001024552 5 1 0.000011444 -0.000011846 -0.000280115 6 1 0.000300138 -0.000042428 0.000411177 7 1 0.000011440 0.000011850 -0.000280106 8 1 0.000300121 0.000042411 0.000411136 9 1 -0.000674412 -0.000185755 0.000415995 10 1 -0.000674437 0.000185780 0.000416012 11 6 0.000127751 -0.000914336 0.000186799 12 1 0.000260177 -0.000006845 -0.000151902 13 6 0.000127624 0.000914367 0.000186904 14 1 0.000260164 0.000006842 -0.000151891 15 8 0.000353831 -0.000000060 0.000847773 16 6 0.001788887 -0.000204735 -0.000905416 17 8 -0.000595849 0.000069913 0.000658587 18 6 0.001788891 0.000204674 -0.000905242 19 8 -0.000595788 -0.000069998 0.000658661 20 6 0.007166582 -0.000760385 -0.006269048 21 1 0.000030443 -0.000015340 0.000033753 22 6 0.007166327 0.000760192 -0.006268798 23 1 0.000030452 0.000015321 0.000033754 ------------------------------------------------------------------- Cartesian Forces: Max 0.007509310 RMS 0.002291477 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 = 0.000001722 at pt 33 Maximum DWI gradient std dev = 0.008536876 at pt 25 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27935 NET REACTION COORDINATE UP TO THIS POINT = 1.39676 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108651 0.779996 1.460204 2 6 0 -1.576999 1.395171 0.163168 3 6 0 -1.577035 -1.395157 0.163176 4 6 0 -1.108663 -0.779987 1.460206 5 1 0 -0.136586 1.183837 1.757688 6 1 0 -1.807396 1.134767 2.230334 7 1 0 -0.136601 -1.183844 1.757679 8 1 0 -1.807403 -1.134747 2.230346 9 1 0 -1.434556 -2.467769 0.052418 10 1 0 -1.434496 2.467780 0.052407 11 6 0 -2.395199 -0.717249 -0.689606 12 1 0 -2.886374 -1.240072 -1.507376 13 6 0 -2.395181 0.717280 -0.689610 14 1 0 -2.886342 1.240110 -1.507384 15 8 0 1.972899 -0.000012 0.423048 16 6 0 1.439630 1.135091 -0.197289 17 8 0 1.806237 2.243341 0.087963 18 6 0 1.439618 -1.135107 -0.197296 19 8 0 1.806215 -2.243361 0.087950 20 6 0 0.441479 0.680287 -1.186607 21 1 0 0.042136 1.355499 -1.926381 22 6 0 0.441473 -0.680287 -1.186611 23 1 0 0.042117 -1.355491 -1.926385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509998 0.000000 3 C 2.575452 2.790328 0.000000 4 C 1.559983 2.575454 1.509998 0.000000 5 H 1.093844 2.159154 3.356870 2.211343 0.000000 6 H 1.098730 2.096204 3.275168 2.178901 1.737068 7 H 2.211343 3.356863 2.159153 1.093844 2.367681 8 H 2.178901 3.275179 2.096205 1.098730 2.896699 9 H 3.554723 3.867152 1.087688 2.221865 4.234018 10 H 2.221865 1.087688 3.867153 3.554723 2.498212 11 C 2.918669 2.420535 1.362419 2.506152 3.834672 12 H 4.005934 3.383738 2.128183 3.489767 4.908901 13 C 2.506151 1.362420 2.420536 2.918672 3.362766 14 H 3.489766 2.128184 3.383738 4.005936 4.269077 15 O 3.343659 3.823068 3.823087 3.343663 2.762732 16 C 3.060574 3.049201 3.953778 3.592856 2.511727 17 O 3.538502 3.488744 4.968989 4.418168 2.772200 18 C 3.592854 3.953760 3.049223 3.060582 3.418170 19 O 4.418168 4.968975 3.488766 3.538511 4.278807 20 C 3.068950 2.531246 3.194335 3.397199 3.042465 21 H 3.622771 2.643745 3.814979 4.165766 3.692394 22 C 3.397197 3.194317 2.531272 3.068958 3.532423 23 H 4.165760 3.814959 2.643765 3.622775 4.478004 6 7 8 9 10 6 H 0.000000 7 H 2.896708 0.000000 8 H 2.269514 1.737068 0.000000 9 H 4.226181 2.498213 2.580569 0.000000 10 H 2.580571 4.234010 4.226190 4.935550 0.000000 11 C 3.507353 3.362763 3.007644 2.130200 3.408511 12 H 4.557909 4.269074 3.891765 2.459263 4.276568 13 C 3.007634 3.834668 3.507367 3.408510 2.130201 14 H 3.891756 4.908896 4.557925 4.276567 2.459264 15 O 4.341040 2.762732 4.341040 4.223499 4.223471 16 C 4.054199 3.418167 4.646375 4.615616 3.177894 17 O 4.344771 4.278804 5.390703 5.718266 3.248691 18 C 4.646377 2.511726 4.054207 3.177928 4.615591 19 O 5.390709 2.772202 4.344781 3.248726 5.718245 20 C 4.115759 3.532418 4.475196 3.868456 2.872206 21 H 4.554972 4.478002 5.186569 4.551224 2.707991 22 C 4.475193 3.042463 4.115772 2.872242 3.868431 23 H 5.186560 3.692388 4.554982 2.708023 4.551199 11 12 13 14 15 11 C 0.000000 12 H 1.087817 0.000000 13 C 1.434529 2.177438 0.000000 14 H 2.177438 2.480181 1.087817 0.000000 15 O 4.564286 5.373715 4.564278 5.373703 0.000000 16 C 4.287126 5.106079 3.888794 4.521218 1.399161 17 O 5.198247 6.058042 4.537113 5.056867 2.274354 18 C 3.888804 4.521231 4.287119 5.106066 1.399163 19 O 4.537123 5.056881 5.198242 6.058032 2.274355 20 C 3.201071 3.855551 2.880106 3.389792 2.323584 21 H 3.430233 3.935571 2.806678 2.960550 3.329425 22 C 2.880120 3.389810 3.201064 3.855538 2.323584 23 H 2.806686 2.960566 3.430221 3.935553 3.329426 16 17 18 19 20 16 C 0.000000 17 O 1.201660 0.000000 18 C 2.270198 3.410233 0.000000 19 O 3.410232 4.486702 1.201660 0.000000 20 C 1.477127 2.435207 2.295794 3.469109 0.000000 21 H 2.234128 2.820975 3.338533 4.485677 1.078263 22 C 2.295795 3.469110 1.477125 2.435206 1.360574 23 H 3.338535 4.485678 2.234128 2.820975 2.202534 21 22 23 21 H 0.000000 22 C 2.202533 0.000000 23 H 2.710990 1.078263 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1740844 0.8355282 0.6506016 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 808.1372561392 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= -0.000082 0.000000 0.000183 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.685983355 A.U. after 13 cycles NFock= 13 Conv=0.68D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.63D-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= 8.14D-03 2.51D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.16D-05 2.12D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.56D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.37D-10 2.95D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.46D-13 6.15D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.31D-16 2.03D-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 -0.001298716 0.000085179 0.001198156 2 6 -0.007680320 0.002008938 0.004601117 3 6 -0.007679871 -0.002008631 0.004600797 4 6 -0.001298664 -0.000085122 0.001198015 5 1 -0.000001449 -0.000019230 -0.000292192 6 1 0.000307297 -0.000034348 0.000434038 7 1 -0.000001451 0.000019235 -0.000292184 8 1 0.000307282 0.000034330 0.000434000 9 1 -0.000754379 -0.000192858 0.000470049 10 1 -0.000754405 0.000192885 0.000470066 11 6 0.000090330 -0.000847891 0.000163933 12 1 0.000226370 -0.000014489 -0.000133640 13 6 0.000090203 0.000847916 0.000164040 14 1 0.000226356 0.000014487 -0.000133628 15 8 0.000398298 -0.000000057 0.000779883 16 6 0.001993219 -0.000186885 -0.001070976 17 8 -0.000617222 0.000087333 0.000764521 18 6 0.001993222 0.000186823 -0.001070814 19 8 -0.000617170 -0.000087418 0.000764603 20 6 0.007449035 -0.000668680 -0.006499448 21 1 0.000086608 -0.000010641 -0.000025556 22 6 0.007448812 0.000668500 -0.006499225 23 1 0.000086616 0.000010624 -0.000025555 ------------------------------------------------------------------- Cartesian Forces: Max 0.007680320 RMS 0.002371520 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 = 0.000001372 at pt 67 Maximum DWI gradient std dev = 0.006873308 at pt 25 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27935 NET REACTION COORDINATE UP TO THIS POINT = 1.67611 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111499 0.780093 1.462783 2 6 0 -1.593043 1.399218 0.172738 3 6 0 -1.593078 -1.399203 0.172746 4 6 0 -1.111511 -0.780085 1.462785 5 1 0 -0.136231 1.183408 1.750746 6 1 0 -1.800670 1.134447 2.241829 7 1 0 -0.136245 -1.183415 1.750736 8 1 0 -1.800677 -1.134426 2.241840 9 1 0 -1.453764 -2.472571 0.064403 10 1 0 -1.453704 2.472582 0.064393 11 6 0 -2.395005 -0.719033 -0.689230 12 1 0 -2.881329 -1.240613 -1.510685 13 6 0 -2.394987 0.719063 -0.689234 14 1 0 -2.881297 1.240651 -1.510693 15 8 0 1.973565 -0.000012 0.424183 16 6 0 1.443887 1.134688 -0.199674 17 8 0 1.805302 2.243533 0.089241 18 6 0 1.443875 -1.134704 -0.199681 19 8 0 1.805280 -2.243554 0.089228 20 6 0 0.457165 0.678561 -1.200086 21 1 0 0.043946 1.356914 -1.929137 22 6 0 0.457159 -0.678562 -1.200091 23 1 0 0.043927 -1.356907 -1.929141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509773 0.000000 3 C 2.577876 2.798421 0.000000 4 C 1.560178 2.577877 1.509773 0.000000 5 H 1.093953 2.158468 3.358923 2.211198 0.000000 6 H 1.098833 2.096270 3.277740 2.178826 1.736063 7 H 2.211199 3.358918 2.158467 1.093953 2.366823 8 H 2.178826 3.277750 2.096271 1.098833 2.895498 9 H 3.557026 3.875807 1.087780 2.221962 4.236251 10 H 2.221963 1.087780 3.875807 3.557026 2.498298 11 C 2.919919 2.423451 1.359676 2.506442 3.830773 12 H 4.007127 3.385603 2.125719 3.490826 4.903915 13 C 2.506440 1.359677 2.423452 2.919921 3.357246 14 H 3.490825 2.125719 3.385603 4.007130 4.263291 15 O 3.347369 3.839500 3.839518 3.347372 2.758893 16 C 3.069120 3.071093 3.972714 3.600025 2.510634 17 O 3.540622 3.502655 4.982518 4.420032 2.766589 18 C 3.600024 3.972698 3.071115 3.069128 3.416803 19 O 4.420033 4.982505 3.502676 3.540631 4.274830 20 C 3.092230 2.570476 3.225719 3.417495 3.051950 21 H 3.629448 2.664470 3.833267 4.172167 3.688374 22 C 3.417493 3.225702 2.570500 3.092238 3.539277 23 H 4.172161 3.833248 2.664489 3.629452 4.475179 6 7 8 9 10 6 H 0.000000 7 H 2.895507 0.000000 8 H 2.268873 1.736063 0.000000 9 H 4.227541 2.498299 2.579188 0.000000 10 H 2.579190 4.236244 4.227549 4.945152 0.000000 11 C 3.518483 3.357243 3.019428 2.128096 3.411803 12 H 4.570569 4.263288 3.906472 2.456942 4.278645 13 C 3.019418 3.830769 3.518497 3.411802 2.128096 14 H 3.906464 4.903909 4.570584 4.278644 2.456943 15 O 4.340010 2.758893 4.340009 4.241412 4.241385 16 C 4.060552 3.416800 4.651566 4.634483 3.202457 17 O 4.343586 4.274827 5.389562 5.732693 3.267140 18 C 4.651568 2.510634 4.060560 3.202490 4.634459 19 O 5.389568 2.766591 4.343596 3.267175 5.732672 20 C 4.141549 3.539272 4.497958 3.896179 2.910127 21 H 4.566077 4.475177 5.196774 4.569715 2.731635 22 C 4.497955 3.051948 4.141560 2.910161 3.896155 23 H 5.196766 3.688368 4.566086 2.731667 4.569690 11 12 13 14 15 11 C 0.000000 12 H 1.087817 0.000000 13 C 1.438096 2.179827 0.000000 14 H 2.179827 2.481265 1.087818 0.000000 15 O 4.565204 5.371480 4.565196 5.371469 0.000000 16 C 4.291042 5.105713 3.892219 4.520754 1.399035 17 O 5.198595 6.055044 4.535688 5.052700 2.274641 18 C 3.892228 4.520768 4.291035 5.105701 1.399037 19 O 4.535698 5.052713 5.198591 6.055034 2.274642 20 C 3.217004 3.863320 2.897824 3.399669 2.323399 21 H 3.434444 3.934398 2.809379 2.957306 3.332085 22 C 2.897836 3.399687 3.216997 3.863307 2.323399 23 H 2.809387 2.957322 3.434433 3.934380 3.332087 16 17 18 19 20 16 C 0.000000 17 O 1.201512 0.000000 18 C 2.269392 3.409779 0.000000 19 O 3.409778 4.487087 1.201511 0.000000 20 C 1.477328 2.434949 2.293979 3.466771 0.000000 21 H 2.236127 2.821758 3.340506 4.487702 1.078159 22 C 2.293980 3.466772 1.477327 2.434948 1.357123 23 H 3.340508 4.487703 2.236126 2.821758 2.201231 21 22 23 21 H 0.000000 22 C 2.201231 0.000000 23 H 2.713822 1.078159 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1701391 0.8312906 0.6486698 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 806.9717270572 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= 7.83D-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= -0.000106 0.000000 0.000198 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.687635227 A.U. after 13 cycles NFock= 13 Conv=0.67D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.63D-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= 8.24D-03 2.51D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.34D-05 2.17D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.53D-07 1.04D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.35D-10 2.98D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.57D-13 6.35D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.45D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-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 -0.001495792 0.000074749 0.001345592 2 6 -0.007614213 0.001881515 0.004604295 3 6 -0.007613804 -0.001881228 0.004604001 4 6 -0.001495738 -0.000074691 0.001345457 5 1 -0.000017739 -0.000025977 -0.000292519 6 1 0.000301006 -0.000025017 0.000440614 7 1 -0.000017741 0.000025983 -0.000292513 8 1 0.000300994 0.000025000 0.000440578 9 1 -0.000809324 -0.000189428 0.000508007 10 1 -0.000809352 0.000189456 0.000508025 11 6 0.000050775 -0.000758018 0.000148757 12 1 0.000186480 -0.000020227 -0.000110229 13 6 0.000050651 0.000758039 0.000148864 14 1 0.000186466 0.000020226 -0.000110217 15 8 0.000441155 -0.000000053 0.000661519 16 6 0.002137800 -0.000160649 -0.001207396 17 8 -0.000616679 0.000097003 0.000845649 18 6 0.002137803 0.000160587 -0.001207248 19 8 -0.000616636 -0.000097087 0.000845736 20 6 0.007512150 -0.000563622 -0.006529152 21 1 0.000144885 -0.000008213 -0.000084431 22 6 0.007511962 0.000563456 -0.006528959 23 1 0.000144893 0.000008198 -0.000084430 ------------------------------------------------------------------- Cartesian Forces: Max 0.007614213 RMS 0.002381156 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= -0.0004884895 Current lowest Hessian eigenvalue = 0.0000121116 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001055 at pt 67 Maximum DWI gradient std dev = 0.005767445 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27935 NET REACTION COORDINATE UP TO THIS POINT = 1.95547 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.114758 0.780166 1.465650 2 6 0 -1.608817 1.402964 0.182257 3 6 0 -1.608851 -1.402948 0.182264 4 6 0 -1.114770 -0.780158 1.465651 5 1 0 -0.136275 1.182847 1.743878 6 1 0 -1.794188 1.134350 2.253413 7 1 0 -0.136290 -1.182853 1.743868 8 1 0 -1.794196 -1.134330 2.253422 9 1 0 -1.474135 -2.477321 0.077198 10 1 0 -1.474076 2.477333 0.077189 11 6 0 -2.394912 -0.720605 -0.688895 12 1 0 -2.877218 -1.241241 -1.513313 13 6 0 -2.394894 0.720635 -0.688898 14 1 0 -2.877187 1.241279 -1.513321 15 8 0 1.974304 -0.000012 0.425108 16 6 0 1.448413 1.134342 -0.202316 17 8 0 1.804375 2.243734 0.090630 18 6 0 1.448401 -1.134358 -0.202323 19 8 0 1.804352 -2.243755 0.090617 20 6 0 0.472862 0.677114 -1.213559 21 1 0 0.047340 1.358058 -1.932990 22 6 0 0.472855 -0.677115 -1.213563 23 1 0 0.047322 -1.358051 -1.932994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509658 0.000000 3 C 2.580154 2.805912 0.000000 4 C 1.560324 2.580155 1.509657 0.000000 5 H 1.094071 2.157658 3.360573 2.210938 0.000000 6 H 1.098928 2.096712 3.280532 2.178880 1.735124 7 H 2.210939 3.360567 2.157657 1.094071 2.365700 8 H 2.178880 3.280541 2.096713 1.098928 2.894416 9 H 3.559238 3.884043 1.087872 2.222006 4.238457 10 H 2.222006 1.087872 3.884043 3.559238 2.498651 11 C 2.921159 2.426189 1.357351 2.506866 3.826611 12 H 4.008313 3.387569 2.123650 3.491855 4.898802 13 C 2.506865 1.357351 2.426190 2.921161 3.351627 14 H 3.491854 2.123650 3.387569 4.008315 4.257388 15 O 3.351672 3.855654 3.855671 3.351676 2.755513 16 C 3.078538 3.093010 3.991567 3.607954 2.510231 17 O 3.543170 3.516414 4.995678 4.422218 2.761310 18 C 3.607952 3.991551 3.093030 3.078545 3.415894 19 O 4.422219 4.995666 3.516434 3.543178 4.270938 20 C 3.115978 2.609319 3.257070 3.438369 3.061576 21 H 3.638019 2.686846 3.852327 4.180099 3.685617 22 C 3.438367 3.257054 2.609342 3.115984 3.546400 23 H 4.180094 3.852309 2.686864 3.638022 4.473171 6 7 8 9 10 6 H 0.000000 7 H 2.894425 0.000000 8 H 2.268680 1.735123 0.000000 9 H 4.228772 2.498653 2.577211 0.000000 10 H 2.577213 4.238450 4.228780 4.954655 0.000000 11 C 3.529716 3.351624 3.031379 2.126213 3.414913 12 H 4.583079 4.257385 3.920799 2.454845 4.280923 13 C 3.031370 3.826606 3.529729 3.414913 2.126214 14 H 3.920791 4.898797 4.583093 4.280922 2.454847 15 O 4.339471 2.755512 4.339470 4.260262 4.260236 16 C 4.067563 3.415891 4.657471 4.654409 3.228419 17 O 4.342582 4.270934 5.388757 5.747797 3.286790 18 C 4.657473 2.510231 4.067570 3.228452 4.654386 19 O 5.388764 2.761312 4.342592 3.286824 5.747778 20 C 4.167550 3.546395 4.521155 3.925215 2.949133 21 H 4.579000 4.473169 5.208580 4.589758 2.758315 22 C 4.521152 3.061573 4.167560 2.949166 3.925191 23 H 5.208572 3.685611 4.579009 2.758345 4.589734 11 12 13 14 15 11 C 0.000000 12 H 1.087818 0.000000 13 C 1.441240 2.182030 0.000000 14 H 2.182030 2.482520 1.087818 0.000000 15 O 4.566213 5.369860 4.566206 5.369848 0.000000 16 C 4.295199 5.106192 3.896015 4.521171 1.398921 17 O 5.198940 6.052685 4.534463 5.049217 2.274896 18 C 3.896023 4.521184 4.295192 5.106180 1.398922 19 O 4.534473 5.049231 5.198935 6.052676 2.274896 20 C 3.233112 3.872076 2.915680 3.410420 2.323372 21 H 3.439943 3.935165 2.813997 2.956792 3.334392 22 C 2.915692 3.410437 3.233105 3.872063 2.323372 23 H 2.814005 2.956808 3.439932 3.935148 3.334393 16 17 18 19 20 16 C 0.000000 17 O 1.201365 0.000000 18 C 2.268699 3.409405 0.000000 19 O 3.409405 4.487490 1.201365 0.000000 20 C 1.477623 2.434776 2.292532 3.464855 0.000000 21 H 2.237920 2.822522 3.342202 4.489447 1.078116 22 C 2.292533 3.464855 1.477622 2.434775 1.354229 23 H 3.342204 4.489449 2.237920 2.822522 2.200130 21 22 23 21 H 0.000000 22 C 2.200129 0.000000 23 H 2.716110 1.078116 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1661789 0.8269243 0.6466822 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 805.7775260731 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= -0.000129 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.689280096 A.U. after 13 cycles NFock= 13 Conv=0.67D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.64D-01 1.27D-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= 8.31D-03 2.51D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.54D-05 2.21D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.57D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.40D-10 2.95D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.63D-13 6.55D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.54D-16 2.22D-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 -0.001669261 0.000062862 0.001463922 2 6 -0.007382952 0.001704360 0.004501472 3 6 -0.007382587 -0.001704097 0.004501206 4 6 -0.001669206 -0.000062804 0.001463795 5 1 -0.000036102 -0.000031526 -0.000282939 6 1 0.000283579 -0.000015744 0.000434280 7 1 -0.000036103 0.000031532 -0.000282935 8 1 0.000283569 0.000015728 0.000434248 9 1 -0.000839413 -0.000177352 0.000529685 10 1 -0.000839442 0.000177380 0.000529704 11 6 0.000012443 -0.000660710 0.000144848 12 1 0.000146486 -0.000023914 -0.000085711 13 6 0.000012323 0.000660729 0.000144953 14 1 0.000146472 0.000023914 -0.000085699 15 8 0.000485720 -0.000000049 0.000508705 16 6 0.002225622 -0.000130729 -0.001309609 17 8 -0.000599085 0.000098521 0.000898958 18 6 0.002225625 0.000130668 -0.001309477 19 8 -0.000599051 -0.000098601 0.000899049 20 6 0.007415848 -0.000461646 -0.006410533 21 1 0.000199906 -0.000007007 -0.000138776 22 6 0.007415696 0.000461494 -0.006410371 23 1 0.000199913 0.000006993 -0.000138775 ------------------------------------------------------------------- Cartesian Forces: Max 0.007415848 RMS 0.002340133 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 = 0.000000786 at pt 67 Maximum DWI gradient std dev = 0.005018800 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27936 NET REACTION COORDINATE UP TO THIS POINT = 2.23482 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118446 0.780215 1.468805 2 6 0 -1.624318 1.406388 0.191708 3 6 0 -1.624351 -1.406372 0.191714 4 6 0 -1.118458 -0.780206 1.468806 5 1 0 -0.136778 1.182169 1.737182 6 1 0 -1.788080 1.134463 2.264998 7 1 0 -0.136793 -1.182175 1.737173 8 1 0 -1.788087 -1.134444 2.265007 9 1 0 -1.495459 -2.481933 0.090658 10 1 0 -1.495401 2.481945 0.090649 11 6 0 -2.394912 -0.721985 -0.688567 12 1 0 -2.873955 -1.241928 -1.515322 13 6 0 -2.394895 0.722016 -0.688571 14 1 0 -2.873924 1.241966 -1.515330 15 8 0 1.975134 -0.000012 0.425795 16 6 0 1.453182 1.134049 -0.205198 17 8 0 1.803463 2.243937 0.092112 18 6 0 1.453170 -1.134065 -0.205205 19 8 0 1.803441 -2.243957 0.092100 20 6 0 0.488575 0.675901 -1.227000 21 1 0 0.052287 1.358961 -1.937941 22 6 0 0.488568 -0.675903 -1.227004 23 1 0 0.052269 -1.358955 -1.937945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509628 0.000000 3 C 2.582259 2.812760 0.000000 4 C 1.560421 2.582260 1.509627 0.000000 5 H 1.094196 2.156743 3.361828 2.210573 0.000000 6 H 1.099011 2.097450 3.283468 2.179054 1.734261 7 H 2.210574 3.361822 2.156742 1.094196 2.364344 8 H 2.179054 3.283476 2.097451 1.099011 2.893461 9 H 3.561325 3.891767 1.087960 2.222003 4.240601 10 H 2.222003 1.087960 3.891768 3.561325 2.499269 11 C 2.922366 2.428718 1.355376 2.507386 3.822202 12 H 4.009475 3.389561 2.121916 3.492847 4.893585 13 C 2.507385 1.355376 2.428719 2.922368 3.345909 14 H 3.492846 2.121916 3.389562 4.009477 4.251397 15 O 3.356615 3.871538 3.871554 3.356618 2.752719 16 C 3.088812 3.114917 4.010298 3.616628 2.510604 17 O 3.546169 3.530026 5.008451 4.424742 2.756473 18 C 3.616626 4.010284 3.114937 3.088818 3.415515 19 O 4.424744 5.008440 3.530046 3.546178 4.267211 20 C 3.140185 2.647764 3.288323 3.459793 3.071441 21 H 3.648490 2.710841 3.872159 4.189583 3.684228 22 C 3.459791 3.288307 2.647786 3.140191 3.553855 23 H 4.189578 3.872142 2.710858 3.648493 4.472092 6 7 8 9 10 6 H 0.000000 7 H 2.893468 0.000000 8 H 2.268907 1.734261 0.000000 9 H 4.229859 2.499271 2.574714 0.000000 10 H 2.574717 4.240594 4.229867 4.963878 0.000000 11 C 3.540931 3.345907 3.043347 2.124529 3.417817 12 H 4.595344 4.251394 3.934660 2.452965 4.283316 13 C 3.043338 3.822198 3.540943 3.417816 2.124529 14 H 3.934653 4.893579 4.595358 4.283315 2.452966 15 O 4.339526 2.752719 4.339525 4.279867 4.279842 16 C 4.075248 3.415512 4.664097 4.675184 3.255532 17 O 4.341836 4.267208 5.388336 5.763396 3.307439 18 C 4.664100 2.510603 4.075254 3.255564 4.675162 19 O 5.388342 2.756475 4.341845 3.307473 5.763377 20 C 4.193744 3.553851 4.544739 3.955317 2.989005 21 H 4.593697 4.472090 5.221956 4.611204 2.787761 22 C 4.544736 3.071438 4.193753 2.989037 3.955293 23 H 5.221949 3.684222 4.593705 2.787790 4.611181 11 12 13 14 15 11 C 0.000000 12 H 1.087818 0.000000 13 C 1.444001 2.184055 0.000000 14 H 2.184055 2.483895 1.087818 0.000000 15 O 4.567313 5.368795 4.567306 5.368784 0.000000 16 C 4.299575 5.107428 3.900143 4.522382 1.398814 17 O 5.199280 6.050896 4.533422 5.046362 2.275109 18 C 3.900152 4.522395 4.299568 5.107416 1.398815 19 O 4.533432 5.046375 5.199276 6.050887 2.275109 20 C 3.249384 3.881728 2.933672 3.421982 2.323456 21 H 3.446746 3.937782 2.820519 2.958885 3.336374 22 C 2.933683 3.421999 3.249376 3.881714 2.323456 23 H 2.820527 2.958901 3.446736 3.937766 3.336375 16 17 18 19 20 16 C 0.000000 17 O 1.201224 0.000000 18 C 2.268115 3.409106 0.000000 19 O 3.409105 4.487894 1.201224 0.000000 20 C 1.477987 2.434692 2.291395 3.463304 0.000000 21 H 2.239529 2.823281 3.343655 4.490949 1.078126 22 C 2.291395 3.463304 1.477986 2.434691 1.351804 23 H 3.343656 4.490951 2.239529 2.823281 2.199192 21 22 23 21 H 0.000000 22 C 2.199191 0.000000 23 H 2.717916 1.078126 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1622275 0.8224390 0.6446434 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 804.5606775718 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= -0.000151 0.000000 0.000216 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.690887986 A.U. after 13 cycles NFock= 13 Conv=0.66D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.65D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 8.34D-03 2.52D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.76D-05 2.24D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.60D-07 1.01D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.42D-10 2.88D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.65D-13 6.69D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.60D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 -0.001816594 0.000050997 0.001552923 2 6 -0.007041916 0.001502280 0.004325471 3 6 -0.007041594 -0.001502041 0.004325234 4 6 -0.001816539 -0.000050939 0.001552806 5 1 -0.000055244 -0.000035614 -0.000265572 6 1 0.000257627 -0.000007453 0.000418476 7 1 -0.000055244 0.000035620 -0.000265570 8 1 0.000257619 0.000007437 0.000418447 9 1 -0.000846385 -0.000159062 0.000536104 10 1 -0.000846414 0.000159089 0.000536124 11 6 -0.000023375 -0.000565848 0.000152393 12 1 0.000110298 -0.000025676 -0.000062762 13 6 -0.000023488 0.000565865 0.000152496 14 1 0.000110283 0.000025677 -0.000062749 15 8 0.000533397 -0.000000044 0.000337210 16 6 0.002262484 -0.000100705 -0.001376360 17 8 -0.000569163 0.000092571 0.000923677 18 6 0.002262487 0.000100644 -0.001376245 19 8 -0.000569137 -0.000092647 0.000923772 20 6 0.007207235 -0.000370635 -0.006187163 21 1 0.000248270 -0.000006385 -0.000185840 22 6 0.007207116 0.000370496 -0.006187032 23 1 0.000248277 0.000006372 -0.000185839 ------------------------------------------------------------------- Cartesian Forces: Max 0.007207235 RMS 0.002264002 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 = 0.000000574 at pt 33 Maximum DWI gradient std dev = 0.004477734 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27936 NET REACTION COORDINATE UP TO THIS POINT = 2.51418 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.122580 0.780240 1.472246 2 6 0 -1.639545 1.409481 0.201077 3 6 0 -1.639577 -1.409465 0.201082 4 6 0 -1.122591 -0.780231 1.472247 5 1 0 -0.137794 1.181391 1.730757 6 1 0 -1.782465 1.134764 2.276515 7 1 0 -0.137809 -1.181398 1.730748 8 1 0 -1.782473 -1.134745 2.276523 9 1 0 -1.517505 -2.486325 0.104624 10 1 0 -1.517447 2.486338 0.104615 11 6 0 -2.395002 -0.723196 -0.688215 12 1 0 -2.871429 -1.242652 -1.516786 13 6 0 -2.394985 0.723226 -0.688219 14 1 0 -2.871398 1.242689 -1.516793 15 8 0 1.976078 -0.000012 0.426217 16 6 0 1.458167 1.133807 -0.208297 17 8 0 1.802573 2.244132 0.093669 18 6 0 1.458155 -1.133824 -0.208304 19 8 0 1.802550 -2.244153 0.093656 20 6 0 0.504310 0.674884 -1.240390 21 1 0 0.058732 1.359655 -1.943964 22 6 0 0.504303 -0.674886 -1.240393 23 1 0 0.058714 -1.359649 -1.943968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509658 0.000000 3 C 2.584173 2.818946 0.000000 4 C 1.560472 2.584174 1.509658 0.000000 5 H 1.094328 2.155737 3.362706 2.210117 0.000000 6 H 1.099083 2.098413 3.286478 2.179332 1.733484 7 H 2.210117 3.362701 2.155736 1.094328 2.362789 8 H 2.179332 3.286486 2.098414 1.099083 2.892631 9 H 3.563257 3.898910 1.088041 2.221960 4.242647 10 H 2.221960 1.088041 3.898910 3.563258 2.500134 11 C 2.923520 2.431022 1.353692 2.507963 3.817574 12 H 4.010595 3.391519 2.120461 3.493792 4.888280 13 C 2.507962 1.353692 2.431022 2.923522 3.340101 14 H 3.493791 2.120462 3.391519 4.010597 4.245342 15 O 3.362239 3.887170 3.887185 3.362242 2.750635 16 C 3.099917 3.136782 4.028877 3.626029 2.511830 17 O 3.549644 3.543494 5.020827 4.427622 2.752181 18 C 3.626028 4.028863 3.136801 3.099924 3.415733 19 O 4.427623 5.020817 3.543514 3.549652 4.263729 20 C 3.164848 2.685810 3.319429 3.481747 3.081649 21 H 3.660835 2.736389 3.892750 4.200611 3.684288 22 C 3.481745 3.319413 2.685830 3.164853 3.561711 23 H 4.200607 3.892735 2.736406 3.660837 4.472036 6 7 8 9 10 6 H 0.000000 7 H 2.892639 0.000000 8 H 2.269509 1.733484 0.000000 9 H 4.230792 2.500135 2.571794 0.000000 10 H 2.571796 4.242640 4.230800 4.972663 0.000000 11 C 3.552019 3.340098 3.055199 2.123021 3.420496 12 H 4.607285 4.245339 3.947995 2.451286 4.285740 13 C 3.055191 3.817570 3.552031 3.420495 2.123022 14 H 3.947988 4.888274 4.607298 4.285740 2.451287 15 O 4.340273 2.750635 4.340272 4.300034 4.300010 16 C 4.083624 3.415730 4.671446 4.696584 3.283524 17 O 4.341429 4.263726 5.388341 5.779295 3.328861 18 C 4.671448 2.511829 4.083630 3.283555 4.696562 19 O 5.388347 2.752183 4.341438 3.328894 5.779278 20 C 4.220124 3.561707 4.568677 3.986231 3.029506 21 H 4.610100 4.472034 5.236848 4.633875 2.819651 22 C 4.568674 3.081646 4.220132 3.029536 3.986208 23 H 5.236842 3.684282 4.610108 2.819679 4.633853 11 12 13 14 15 11 C 0.000000 12 H 1.087817 0.000000 13 C 1.446422 2.185909 0.000000 14 H 2.185909 2.485341 1.087817 0.000000 15 O 4.568511 5.368215 4.568505 5.368204 0.000000 16 C 4.304148 5.109315 3.904572 4.524284 1.398709 17 O 5.199616 6.049588 4.532548 5.044053 2.275275 18 C 3.904581 4.524297 4.304142 5.109304 1.398710 19 O 4.532558 5.044067 5.199613 6.049579 2.275275 20 C 3.265813 3.892165 2.951803 3.434269 2.323610 21 H 3.454849 3.942122 2.828898 2.963413 3.338064 22 C 2.951814 3.434285 3.265806 3.892152 2.323610 23 H 2.828906 2.963428 3.454839 3.942106 3.338065 16 17 18 19 20 16 C 0.000000 17 O 1.201091 0.000000 18 C 2.267631 3.408870 0.000000 19 O 3.408870 4.488285 1.201091 0.000000 20 C 1.478401 2.434695 2.290512 3.462064 0.000000 21 H 2.240974 2.824045 3.344897 4.492241 1.078178 22 C 2.290513 3.462064 1.478400 2.434694 1.349770 23 H 3.344899 4.492243 2.240974 2.824045 2.198386 21 22 23 21 H 0.000000 22 C 2.198386 0.000000 23 H 2.719304 1.078178 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1583051 0.8178444 0.6425569 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 803.3264928073 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= -0.000170 0.000000 0.000220 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.692437869 A.U. after 13 cycles NFock= 13 Conv=0.65D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.65D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 8.35D-03 2.52D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.00D-05 2.24D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D-07 9.72D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.42D-10 2.77D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.65D-13 6.83D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.61D-16 2.66D-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 -0.001936877 0.000040303 0.001614392 2 6 -0.006631120 0.001294027 0.004100757 3 6 -0.006630838 -0.001293812 0.004100546 4 6 -0.001936823 -0.000040245 0.001614284 5 1 -0.000074018 -0.000038210 -0.000242475 6 1 0.000225728 -0.000000609 0.000396261 7 1 -0.000074017 0.000038216 -0.000242474 8 1 0.000225722 0.000000595 0.000396236 9 1 -0.000833043 -0.000137070 0.000529055 10 1 -0.000833073 0.000137095 0.000529074 11 6 -0.000056427 -0.000478766 0.000169662 12 1 0.000079976 -0.000025801 -0.000042886 13 6 -0.000056531 0.000478782 0.000169760 14 1 0.000079962 0.000025803 -0.000042873 15 8 0.000583621 -0.000000039 0.000161179 16 6 0.002255662 -0.000072956 -0.001409483 17 8 -0.000531113 0.000080577 0.000920889 18 6 0.002255665 0.000072897 -0.001409385 19 8 -0.000531095 -0.000080649 0.000920985 20 6 0.006921182 -0.000293117 -0.005892660 21 1 0.000288179 -0.000005973 -0.000224145 22 6 0.006921090 0.000292991 -0.005892555 23 1 0.000288186 0.000005962 -0.000224145 ------------------------------------------------------------------- Cartesian Forces: Max 0.006921182 RMS 0.002164262 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 = 0.000000413 at pt 33 Maximum DWI gradient std dev = 0.004111574 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27936 NET REACTION COORDINATE UP TO THIS POINT = 2.79354 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.127173 0.780246 1.475972 2 6 0 -1.654497 1.412245 0.210354 3 6 0 -1.654529 -1.412228 0.210359 4 6 0 -1.127185 -0.780237 1.475973 5 1 0 -0.139367 1.180532 1.724696 6 1 0 -1.777458 1.135226 2.287907 7 1 0 -0.139382 -1.180538 1.724686 8 1 0 -1.777466 -1.135207 2.287915 9 1 0 -1.540031 -2.490432 0.118933 10 1 0 -1.539974 2.490446 0.118924 11 6 0 -2.395181 -0.724256 -0.687811 12 1 0 -2.869515 -1.243387 -1.517783 13 6 0 -2.395164 0.724287 -0.687814 14 1 0 -2.869484 1.243425 -1.517790 15 8 0 1.977158 -0.000012 0.426358 16 6 0 1.463341 1.133611 -0.211590 17 8 0 1.801709 2.244313 0.095275 18 6 0 1.463329 -1.133627 -0.211596 19 8 0 1.801686 -2.244334 0.095262 20 6 0 0.520075 0.674029 -1.253714 21 1 0 0.066603 1.360173 -1.951014 22 6 0 0.520067 -0.674031 -1.253717 23 1 0 0.066585 -1.360167 -1.951018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509729 0.000000 3 C 2.585889 2.824474 0.000000 4 C 1.560483 2.585890 1.509729 0.000000 5 H 1.094465 2.154655 3.363233 2.209584 0.000000 6 H 1.099145 2.099544 3.289504 2.179699 1.732801 7 H 2.209584 3.363228 2.154655 1.094465 2.361070 8 H 2.179699 3.289512 2.099545 1.099145 2.891925 9 H 3.565016 3.905426 1.088114 2.221884 4.244562 10 H 2.221884 1.088114 3.905426 3.565016 2.501215 11 C 2.924607 2.433095 1.352250 2.508567 3.812755 12 H 4.011660 3.393392 2.119239 3.494681 4.882904 13 C 2.508566 1.352250 2.433096 2.924609 3.334214 14 H 3.494681 2.119239 3.393392 4.011661 4.239246 15 O 3.368585 3.902569 3.902584 3.368587 2.749371 16 C 3.111832 3.158574 4.047277 3.636138 2.513976 17 O 3.553614 3.556816 5.032805 4.430874 2.748531 18 C 3.636138 4.047264 3.158592 3.111838 3.416605 19 O 4.430876 5.032795 3.556835 3.553622 4.260570 20 C 3.189968 2.723458 3.350356 3.504218 3.092302 21 H 3.675003 2.763405 3.914082 4.213160 3.685856 22 C 3.504216 3.350341 2.723477 3.189973 3.570042 23 H 4.213156 3.914067 2.763421 3.675006 4.473079 6 7 8 9 10 6 H 0.000000 7 H 2.891932 0.000000 8 H 2.270432 1.732801 0.000000 9 H 4.231574 2.501216 2.568559 0.000000 10 H 2.568561 4.244556 4.231581 4.980878 0.000000 11 C 3.562886 3.334211 3.066822 2.121672 3.422939 12 H 4.618838 4.239243 3.960759 2.449793 4.288123 13 C 3.066814 3.812751 3.562897 3.422939 2.121673 14 H 3.960752 4.882899 4.618850 4.288122 2.449794 15 O 4.341804 2.749370 4.341803 4.320569 4.320545 16 C 4.092709 3.416602 4.679517 4.718386 3.312121 17 O 4.341445 4.260566 5.388814 5.795308 3.350818 18 C 4.679520 2.513975 4.092714 3.312150 4.718366 19 O 5.388821 2.748533 4.341454 3.350850 5.795291 20 C 4.246698 3.570038 4.592947 4.017712 3.070392 21 H 4.628133 4.473076 5.253191 4.657586 2.853638 22 C 4.592944 3.092299 4.246705 3.070421 4.017690 23 H 5.253186 3.685850 4.628140 2.853666 4.657565 11 12 13 14 15 11 C 0.000000 12 H 1.087815 0.000000 13 C 1.448543 2.187601 0.000000 14 H 2.187601 2.486811 1.087815 0.000000 15 O 4.569819 5.368044 4.569813 5.368033 0.000000 16 C 4.308903 5.111741 3.909271 4.526764 1.398601 17 O 5.199953 6.048664 4.531826 5.042202 2.275389 18 C 3.909279 4.526776 4.308897 5.111730 1.398602 19 O 4.531836 5.042215 5.199950 6.048656 2.275389 20 C 3.282402 3.903272 2.970082 3.447181 2.323804 21 H 3.464232 3.948037 2.839070 2.970171 3.339494 22 C 2.970092 3.447196 3.282395 3.903259 2.323805 23 H 2.839078 2.970187 3.464222 3.948021 3.339495 16 17 18 19 20 16 C 0.000000 17 O 1.200966 0.000000 18 C 2.267237 3.408688 0.000000 19 O 3.408687 4.488648 1.200966 0.000000 20 C 1.478848 2.434779 2.289838 3.461086 0.000000 21 H 2.242277 2.824818 3.345961 4.493354 1.078265 22 C 2.289839 3.461086 1.478847 2.434779 1.348060 23 H 3.345962 4.493355 2.242276 2.824817 2.197689 21 22 23 21 H 0.000000 22 C 2.197689 0.000000 23 H 2.720339 1.078265 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1544276 0.8131492 0.6404253 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 802.0793057273 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= -0.000187 0.000000 0.000222 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.693915335 A.U. after 13 cycles NFock= 13 Conv=0.65D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.66D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 8.34D-03 2.53D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.25D-05 2.23D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.62D-07 9.32D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.39D-10 2.64D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.61D-13 7.05D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.58D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 396 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002030180 0.000031440 0.001650953 2 6 -0.006179012 0.001092637 0.003845376 3 6 -0.006178766 -0.001092446 0.003845189 4 6 -0.002030127 -0.000031384 0.001650854 5 1 -0.000091527 -0.000039407 -0.000215376 6 1 0.000190165 0.000004675 0.000370081 7 1 -0.000091525 0.000039415 -0.000215376 8 1 0.000190161 -0.000004688 0.000370060 9 1 -0.000802751 -0.000113677 0.000510740 10 1 -0.000802780 0.000113700 0.000510758 11 6 -0.000086932 -0.000401791 0.000194096 12 1 0.000056158 -0.000024650 -0.000026680 13 6 -0.000087028 0.000401807 0.000194188 14 1 0.000056144 0.000024653 -0.000026667 15 8 0.000634319 -0.000000035 -0.000007716 16 6 0.002212894 -0.000048819 -0.001412752 17 8 -0.000488311 0.000064400 0.000893029 18 6 0.002212898 0.000048762 -0.001412669 19 8 -0.000488300 -0.000064466 0.000893126 20 6 0.006583313 -0.000228880 -0.005552442 21 1 0.000318970 -0.000005564 -0.000253206 22 6 0.006583245 0.000228765 -0.005552360 23 1 0.000318976 0.000005553 -0.000253207 ------------------------------------------------------------------- Cartesian Forces: Max 0.006583313 RMS 0.002049311 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 = 0.000000291 at pt 33 Maximum DWI gradient std dev = 0.003883550 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27936 NET REACTION COORDINATE UP TO THIS POINT = 3.07290 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.132243 0.780235 1.479984 2 6 0 -1.669172 1.414690 0.219532 3 6 0 -1.669203 -1.414673 0.219537 4 6 0 -1.132254 -0.780226 1.479984 5 1 0 -0.141538 1.179607 1.719090 6 1 0 -1.773164 1.135820 2.299135 7 1 0 -0.141553 -1.179613 1.719081 8 1 0 -1.773173 -1.135801 2.299141 9 1 0 -1.562798 -2.494206 0.133426 10 1 0 -1.562742 2.494221 0.133418 11 6 0 -2.395450 -0.725186 -0.687328 12 1 0 -2.868088 -1.244113 -1.518392 13 6 0 -2.395434 0.725217 -0.687331 14 1 0 -2.868058 1.244151 -1.518398 15 8 0 1.978393 -0.000012 0.426211 16 6 0 1.468680 1.133453 -0.215051 17 8 0 1.800875 2.244475 0.096903 18 6 0 1.468668 -1.133469 -0.215057 19 8 0 1.800852 -2.244496 0.096891 20 6 0 0.535877 0.673309 -1.266963 21 1 0 0.075820 1.360544 -1.959030 22 6 0 0.535870 -0.673311 -1.266966 23 1 0 0.075802 -1.360539 -1.959034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509823 0.000000 3 C 2.587407 2.829363 0.000000 4 C 1.560462 2.587408 1.509823 0.000000 5 H 1.094607 2.153510 3.363437 2.208990 0.000000 6 H 1.099195 2.100793 3.292499 2.180139 1.732216 7 H 2.208991 3.363432 2.153509 1.094607 2.359220 8 H 2.180139 3.292507 2.100794 1.099195 2.891333 9 H 3.566590 3.911292 1.088177 2.221782 4.246318 10 H 2.221782 1.088177 3.911292 3.566590 2.502476 11 C 2.925616 2.434943 1.351011 2.509171 3.807783 12 H 4.012655 3.395146 2.118209 3.495507 4.877477 13 C 2.509170 1.351011 2.434944 2.925618 3.328270 14 H 3.495507 2.118210 3.395146 4.012657 4.233132 15 O 3.375689 3.917758 3.917772 3.375692 2.749027 16 C 3.124533 3.180263 4.065479 3.646940 2.517109 17 O 3.558102 3.569986 5.044387 4.434521 2.745615 18 C 3.646939 4.065467 3.180280 3.124539 3.418189 19 O 4.434523 5.044378 3.570005 3.558110 4.257804 20 C 3.215551 2.760716 3.381083 3.527200 3.103505 21 H 3.690934 2.791784 3.936126 4.227193 3.688977 22 C 3.527198 3.381070 2.760734 3.215556 3.578927 23 H 4.227190 3.936112 2.791800 3.690936 4.475285 6 7 8 9 10 6 H 0.000000 7 H 2.891340 0.000000 8 H 2.271621 1.732216 0.000000 9 H 4.232215 2.502478 2.565121 0.000000 10 H 2.565124 4.246312 4.232222 4.988427 0.000000 11 C 3.573450 3.328267 3.078122 2.120466 3.425144 12 H 4.629951 4.233129 3.972925 2.448472 4.290401 13 C 3.078115 3.807778 3.573460 3.425144 2.120467 14 H 3.972919 4.877472 4.629963 4.290401 2.448473 15 O 4.344208 2.749026 4.344206 4.341286 4.341263 16 C 4.102523 3.418185 4.688314 4.740380 3.341054 17 O 4.341969 4.257801 5.389799 5.811259 3.373073 18 C 4.688317 2.517108 4.102528 3.341083 4.740361 19 O 5.389806 2.745617 4.341977 3.373105 5.811243 20 C 4.273481 3.578923 4.617541 4.049528 3.111428 21 H 4.647711 4.475282 5.270915 4.682152 2.889368 22 C 4.617539 3.103501 4.273487 3.111456 4.049507 23 H 5.270910 3.688971 4.647717 2.889395 4.682131 11 12 13 14 15 11 C 0.000000 12 H 1.087813 0.000000 13 C 1.450404 2.189138 0.000000 14 H 2.189138 2.488264 1.087813 0.000000 15 O 4.571253 5.368207 4.571246 5.368196 0.000000 16 C 4.313825 5.114594 3.914215 4.529709 1.398487 17 O 5.200293 6.048027 4.531244 5.040712 2.275452 18 C 3.914224 4.529721 4.313820 5.114584 1.398488 19 O 4.531253 5.040725 5.200290 6.048020 2.275452 20 C 3.299158 3.914933 2.988519 3.460614 2.324016 21 H 3.474863 3.955376 2.850957 2.978946 3.340700 22 C 2.988529 3.460630 3.299151 3.914920 2.324016 23 H 2.850964 2.978961 3.474855 3.955361 3.340700 16 17 18 19 20 16 C 0.000000 17 O 1.200850 0.000000 18 C 2.266922 3.408546 0.000000 19 O 3.408546 4.488971 1.200849 0.000000 20 C 1.479315 2.434936 2.289334 3.460325 0.000000 21 H 2.243456 2.825599 3.346875 4.494315 1.078380 22 C 2.289335 3.460325 1.479314 2.434935 1.346620 23 H 3.346876 4.494316 2.243455 2.825599 2.197082 21 22 23 21 H 0.000000 22 C 2.197081 0.000000 23 H 2.721083 1.078380 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1506066 0.8083614 0.6382500 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 800.8224428830 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 0.000221 Rot= 1.000000 0.000000 -0.000033 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.695311042 A.U. after 13 cycles NFock= 13 Conv=0.64D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.66D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 8.32D-03 2.54D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.52D-05 2.20D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.61D-07 8.88D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.35D-10 2.50D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.56D-13 7.35D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.54D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 -0.002097278 0.000024561 0.001665553 2 6 -0.005706860 0.000906485 0.003573272 3 6 -0.005706646 -0.000906315 0.003573108 4 6 -0.002097227 -0.000024507 0.001665464 5 1 -0.000107141 -0.000039356 -0.000185696 6 1 0.000152840 0.000008467 0.000341828 7 1 -0.000107138 0.000039363 -0.000185697 8 1 0.000152839 -0.000008479 0.000341810 9 1 -0.000759131 -0.000090748 0.000483575 10 1 -0.000759158 0.000090769 0.000483593 11 6 -0.000115238 -0.000335536 0.000223216 12 1 0.000038550 -0.000022616 -0.000014119 13 6 -0.000115324 0.000335553 0.000223302 14 1 0.000038537 0.000022619 -0.000014107 15 8 0.000682422 -0.000000031 -0.000160557 16 6 0.002141862 -0.000028836 -0.001391049 17 8 -0.000443264 0.000046007 0.000843496 18 6 0.002141867 0.000028782 -0.001390980 19 8 -0.000443259 -0.000046068 0.000843590 20 6 0.006213652 -0.000176684 -0.005186609 21 1 0.000340742 -0.000005080 -0.000273221 22 6 0.006213604 0.000176579 -0.005186547 23 1 0.000340747 0.000005071 -0.000273222 ------------------------------------------------------------------- Cartesian Forces: Max 0.006213652 RMS 0.001925604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000191 at pt 33 Maximum DWI gradient std dev = 0.003750574 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27936 NET REACTION COORDINATE UP TO THIS POINT = 3.35226 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137801 0.780214 1.484282 2 6 0 -1.683562 1.416833 0.228601 3 6 0 -1.683593 -1.416815 0.228606 4 6 0 -1.137812 -0.780204 1.484282 5 1 0 -0.144341 1.178634 1.714035 6 1 0 -1.769685 1.136519 2.310166 7 1 0 -0.144356 -1.178640 1.714025 8 1 0 -1.769693 -1.136501 2.310172 9 1 0 -1.585573 -2.497617 0.147949 10 1 0 -1.585518 2.497633 0.147942 11 6 0 -2.395816 -0.726004 -0.686742 12 1 0 -2.867029 -1.244813 -1.518683 13 6 0 -2.395799 0.726035 -0.686745 14 1 0 -2.867000 1.244851 -1.518689 15 8 0 1.979800 -0.000012 0.425775 16 6 0 1.474163 1.133327 -0.218660 17 8 0 1.800074 2.244612 0.098525 18 6 0 1.474151 -1.133344 -0.218666 19 8 0 1.800051 -2.244634 0.098513 20 6 0 0.551725 0.672700 -1.280128 21 1 0 0.086299 1.360799 -1.967943 22 6 0 0.551718 -0.672703 -1.280131 23 1 0 0.086281 -1.360794 -1.967947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509925 0.000000 3 C 2.588735 2.833649 0.000000 4 C 1.560418 2.588735 1.509925 0.000000 5 H 1.094755 2.152314 3.363355 2.208352 0.000000 6 H 1.099234 2.102119 3.295424 2.180637 1.731730 7 H 2.208353 3.363350 2.152313 1.094755 2.357274 8 H 2.180636 3.295431 2.102119 1.099234 2.890847 9 H 3.567977 3.916507 1.088231 2.221662 4.247894 10 H 2.221662 1.088231 3.916507 3.567977 2.503876 11 C 2.926540 2.436577 1.349942 2.509752 3.802698 12 H 4.013573 3.396758 2.117339 3.496263 4.872022 13 C 2.509751 1.349942 2.436578 2.926541 3.322296 14 H 3.496263 2.117340 3.396758 4.013574 4.227027 15 O 3.383581 3.932754 3.932767 3.383584 2.749690 16 C 3.138001 3.201819 4.083466 3.658418 2.521292 17 O 3.563130 3.582996 5.055582 4.438582 2.743525 18 C 3.658418 4.083455 3.201836 3.138006 3.420539 19 O 4.438584 5.055574 3.583014 3.563138 4.255506 20 C 3.241607 2.797590 3.411598 3.550694 3.115363 21 H 3.708552 2.821410 3.958849 4.242664 3.693690 22 C 3.550692 3.411585 2.797607 3.241611 3.588450 23 H 4.242661 3.958836 2.821425 3.708554 4.478713 6 7 8 9 10 6 H 0.000000 7 H 2.890854 0.000000 8 H 2.273019 1.731730 0.000000 9 H 4.232732 2.503878 2.561591 0.000000 10 H 2.561594 4.247887 4.232740 4.995250 0.000000 11 C 3.583641 3.322294 3.089018 2.119390 3.427114 12 H 4.640581 4.227025 3.984471 2.447307 4.292530 13 C 3.089011 3.802694 3.583651 3.427114 2.119390 14 H 3.984466 4.872016 4.640592 4.292529 2.447308 15 O 4.347559 2.749689 4.347557 4.362007 4.361985 16 C 4.113091 3.420535 4.697841 4.762367 3.370070 17 O 4.343087 4.255502 5.391340 5.826988 3.395393 18 C 4.697843 2.521291 4.113095 3.370098 4.762348 19 O 5.391347 2.743527 4.343094 3.395423 5.826973 20 C 4.300498 3.588446 4.642461 4.081466 3.152391 21 H 4.668747 4.478710 5.289942 4.707391 2.926488 22 C 4.642459 3.115359 4.300504 3.152418 4.081445 23 H 5.289937 3.693683 4.668753 2.926514 4.707372 11 12 13 14 15 11 C 0.000000 12 H 1.087811 0.000000 13 C 1.452039 2.190530 0.000000 14 H 2.190530 2.489665 1.087811 0.000000 15 O 4.572830 5.368631 4.572823 5.368621 0.000000 16 C 4.318905 5.117769 3.919387 4.533013 1.398365 17 O 5.200644 6.047587 4.530792 5.039492 2.275464 18 C 3.919395 4.533025 4.318900 5.117759 1.398365 19 O 4.530802 5.039505 5.200641 6.047580 2.275464 20 C 3.316094 3.927041 3.007133 3.474471 2.324230 21 H 3.486705 3.963987 2.864473 2.989522 3.341713 22 C 3.007142 3.474486 3.316087 3.927029 2.324230 23 H 2.864481 2.989537 3.486697 3.963974 3.341713 16 17 18 19 20 16 C 0.000000 17 O 1.200741 0.000000 18 C 2.266671 3.408434 0.000000 19 O 3.408434 4.489246 1.200741 0.000000 20 C 1.479791 2.435152 2.288966 3.459741 0.000000 21 H 2.244527 2.826383 3.347664 4.495146 1.078514 22 C 2.288967 3.459742 1.479791 2.435152 1.345403 23 H 3.347665 4.495147 2.244527 2.826383 2.196550 21 22 23 21 H 0.000000 22 C 2.196550 0.000000 23 H 2.721593 1.078514 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1468501 0.8034885 0.6360318 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 799.5584068870 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 0.000219 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.696619715 A.U. after 13 cycles NFock= 13 Conv=0.63D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.67D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 8.29D-03 2.55D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 8.80D-05 2.15D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.65D-07 8.44D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-10 2.46D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.49D-13 7.92D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.47D-16 2.96D-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 -0.002139619 0.000019504 0.001661495 2 6 -0.005230681 0.000740384 0.003294960 3 6 -0.005230493 -0.000740234 0.003294816 4 6 -0.002139570 -0.000019452 0.001661415 5 1 -0.000120438 -0.000038233 -0.000154683 6 1 0.000115319 0.000010929 0.000312992 7 1 -0.000120434 0.000038241 -0.000154685 8 1 0.000115319 -0.000010940 0.000312976 9 1 -0.000705976 -0.000069722 0.000450107 10 1 -0.000706002 0.000069741 0.000450124 11 6 -0.000141654 -0.000279587 0.000254977 12 1 0.000026344 -0.000020071 -0.000004801 13 6 -0.000141731 0.000279603 0.000255055 14 1 0.000026331 0.000020074 -0.000004790 15 8 0.000724254 -0.000000028 -0.000291137 16 6 0.002049931 -0.000012993 -0.001349814 17 8 -0.000397748 0.000027177 0.000776318 18 6 0.002049937 0.000012943 -0.001349757 19 8 -0.000397749 -0.000027232 0.000776410 20 6 0.005828207 -0.000135048 -0.004811130 21 1 0.000354136 -0.000004541 -0.000284880 22 6 0.005828177 0.000134953 -0.004811087 23 1 0.000354141 0.000004532 -0.000284882 ------------------------------------------------------------------- Cartesian Forces: Max 0.005828207 RMS 0.001798177 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 = 0.000000111 at pt 33 Maximum DWI gradient std dev = 0.003672039 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27936 NET REACTION COORDINATE UP TO THIS POINT = 3.63162 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.143859 0.780184 1.488867 2 6 0 -1.697660 1.418696 0.237555 3 6 0 -1.697690 -1.418678 0.237559 4 6 0 -1.143870 -0.780175 1.488867 5 1 0 -0.147803 1.177629 1.709623 6 1 0 -1.767114 1.137294 2.320976 7 1 0 -0.147817 -1.177634 1.709613 8 1 0 -1.767122 -1.137276 2.320982 9 1 0 -1.608139 -2.500652 0.162362 10 1 0 -1.608084 2.500668 0.162355 11 6 0 -2.396284 -0.726724 -0.686029 12 1 0 -2.866231 -1.245474 -1.518720 13 6 0 -2.396268 0.726755 -0.686032 14 1 0 -2.866202 1.245512 -1.518726 15 8 0 1.981389 -0.000012 0.425060 16 6 0 1.479768 1.133227 -0.222394 17 8 0 1.799309 2.244723 0.100109 18 6 0 1.479756 -1.133244 -0.222400 19 8 0 1.799287 -2.244745 0.100098 20 6 0 0.567628 0.672184 -1.293207 21 1 0 0.097949 1.360963 -1.977675 22 6 0 0.567621 -0.672187 -1.293210 23 1 0 0.097932 -1.360957 -1.977680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510025 0.000000 3 C 2.589883 2.837373 0.000000 4 C 1.560359 2.589884 1.510024 0.000000 5 H 1.094908 2.151082 3.363024 2.207687 0.000000 6 H 1.099263 2.103486 3.298248 2.181175 1.731343 7 H 2.207687 3.363019 2.151082 1.094908 2.355263 8 H 2.181175 3.298255 2.103487 1.099263 2.890457 9 H 3.569182 3.921091 1.088275 2.221532 4.249276 10 H 2.221532 1.088275 3.921091 3.569182 2.505373 11 C 2.927374 2.438014 1.349018 2.510293 3.797549 12 H 4.014404 3.398215 2.116603 3.496943 4.866568 13 C 2.510292 1.349018 2.438014 2.927375 3.316330 14 H 3.496943 2.116603 3.398215 4.014405 4.220965 15 O 3.392280 3.947567 3.947580 3.392283 2.751435 16 C 3.152217 3.223211 4.101221 3.670559 2.526588 17 O 3.568720 3.595831 5.066399 4.443080 2.742347 18 C 3.670559 4.101210 3.223228 3.152222 3.423711 19 O 4.443083 5.066392 3.595849 3.568728 4.253748 20 C 3.268148 2.834086 3.441891 3.574704 3.127988 21 H 3.727775 2.852155 3.982208 4.259519 3.700024 22 C 3.574702 3.441878 2.834102 3.268151 3.598702 23 H 4.259516 3.982196 2.852170 3.727777 4.483415 6 7 8 9 10 6 H 0.000000 7 H 2.890464 0.000000 8 H 2.274571 1.731343 0.000000 9 H 4.233148 2.505375 2.558068 0.000000 10 H 2.558070 4.249270 4.233155 5.001320 0.000000 11 C 3.593397 3.316327 3.099438 2.118433 3.428859 12 H 4.650690 4.220962 3.995380 2.446284 4.294476 13 C 3.099431 3.797545 3.593406 3.428859 2.118433 14 H 3.995375 4.866563 4.650700 4.294476 2.446285 15 O 4.351923 2.751434 4.351921 4.382570 4.382549 16 C 4.124438 3.423707 4.708104 4.784170 3.398935 17 O 4.344884 4.253744 5.393480 5.842359 3.417560 18 C 4.708107 2.526587 4.124442 3.398961 4.784152 19 O 5.393487 2.742349 4.344891 3.417589 5.842345 20 C 4.327779 3.598697 4.667715 4.113336 3.193077 21 H 4.691150 4.483411 5.310192 4.733134 2.964660 22 C 4.667713 3.127983 4.327784 3.193102 4.113316 23 H 5.310188 3.700018 4.691156 2.964685 4.733116 11 12 13 14 15 11 C 0.000000 12 H 1.087808 0.000000 13 C 1.453479 2.191785 0.000000 14 H 2.191785 2.490986 1.087808 0.000000 15 O 4.574565 5.369253 4.574559 5.369243 0.000000 16 C 4.324136 5.121171 3.924772 4.536578 1.398232 17 O 5.201011 6.047260 4.530465 5.038457 2.275430 18 C 3.924780 4.536590 4.324131 5.121161 1.398233 19 O 4.530474 5.038470 5.201009 6.047253 2.275430 20 C 3.333224 3.939500 3.025941 3.488661 2.324437 21 H 3.499712 3.973728 2.879528 3.001692 3.342564 22 C 3.025950 3.488675 3.333217 3.939488 2.324438 23 H 2.879535 3.001707 3.499704 3.973715 3.342565 16 17 18 19 20 16 C 0.000000 17 O 1.200641 0.000000 18 C 2.266472 3.408341 0.000000 19 O 3.408341 4.489468 1.200641 0.000000 20 C 1.480270 2.435416 2.288706 3.459300 0.000000 21 H 2.245506 2.827163 3.348350 4.495867 1.078662 22 C 2.288707 3.459300 1.480270 2.435415 1.344371 23 H 3.348351 4.495867 2.245506 2.827163 2.196083 21 22 23 21 H 0.000000 22 C 2.196083 0.000000 23 H 2.721920 1.078662 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1431634 0.7985377 0.6337708 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 798.2890416713 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= -0.000220 0.000000 0.000216 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.697839292 A.U. after 13 cycles NFock= 13 Conv=0.31D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.68D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 8.25D-03 2.56D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 9.09D-05 2.09D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.71D-07 8.01D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.24D-10 2.58D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.49D-13 8.27D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.40D-16 3.02D-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 -0.002159015 0.000015961 0.001642100 2 6 -0.004761553 0.000596411 0.003017660 3 6 -0.004761389 -0.000596279 0.003017534 4 6 -0.002158966 -0.000015911 0.001642029 5 1 -0.000131180 -0.000036258 -0.000123428 6 1 0.000078841 0.000012299 0.000284672 7 1 -0.000131177 0.000036266 -0.000123431 8 1 0.000078842 -0.000012308 0.000284658 9 1 -0.000647001 -0.000051532 0.000412812 10 1 -0.000647024 0.000051548 0.000412828 11 6 -0.000166280 -0.000232936 0.000287562 12 1 0.000018460 -0.000017329 0.000001865 13 6 -0.000166350 0.000232952 0.000287631 14 1 0.000018449 0.000017332 0.000001875 15 8 0.000756076 -0.000000025 -0.000395831 16 6 0.001943681 -0.000000935 -0.001294388 17 8 -0.000352910 0.000009331 0.000695814 18 6 0.001943687 0.000000888 -0.001294342 19 8 -0.000352915 -0.000009379 0.000695902 20 6 0.005438710 -0.000102379 -0.004437522 21 1 0.000360158 -0.000003994 -0.000289253 22 6 0.005438693 0.000102291 -0.004437492 23 1 0.000360164 0.000003986 -0.000289255 ------------------------------------------------------------------- Cartesian Forces: Max 0.005438710 RMS 0.001670635 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 = 0.000000057 at pt 27 Maximum DWI gradient std dev = 0.003616247 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27936 NET REACTION COORDINATE UP TO THIS POINT = 3.91099 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150426 0.780152 1.493743 2 6 0 -1.711449 1.420303 0.246382 3 6 0 -1.711479 -1.420284 0.246386 4 6 0 -1.150436 -0.780142 1.493742 5 1 0 -0.151944 1.176608 1.705948 6 1 0 -1.765537 1.138121 2.331548 7 1 0 -0.151959 -1.176613 1.705938 8 1 0 -1.765545 -1.138103 2.331554 9 1 0 -1.630304 -2.503314 0.176543 10 1 0 -1.630250 2.503331 0.176536 11 6 0 -2.396864 -0.727362 -0.685169 12 1 0 -2.865604 -1.246085 -1.518553 13 6 0 -2.396848 0.727392 -0.685171 14 1 0 -2.865575 1.246124 -1.518558 15 8 0 1.983160 -0.000012 0.424082 16 6 0 1.485479 1.133148 -0.226239 17 8 0 1.798585 2.244806 0.101624 18 6 0 1.485467 -1.133165 -0.226244 19 8 0 1.798563 -2.244827 0.101613 20 6 0 0.583592 0.671744 -1.306198 21 1 0 0.110684 1.361057 -1.988147 22 6 0 0.583585 -0.671747 -1.306201 23 1 0 0.110667 -1.361052 -1.988151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510116 0.000000 3 C 2.590868 2.840588 0.000000 4 C 1.560294 2.590869 1.510116 0.000000 5 H 1.095068 2.149831 3.362487 2.207009 0.000000 6 H 1.099283 2.104868 3.300949 2.181743 1.731051 7 H 2.207009 3.362482 2.149831 1.095068 2.353220 8 H 2.181743 3.300956 2.104869 1.099283 2.890151 9 H 3.570217 3.925078 1.088311 2.221398 4.250465 10 H 2.221398 1.088311 3.925078 3.570217 2.506927 11 C 2.928115 2.439271 1.348217 2.510781 3.792387 12 H 4.015146 3.399514 2.115977 3.497545 4.861151 13 C 2.510780 1.348217 2.439271 2.928117 3.310413 14 H 3.497545 2.115977 3.399514 4.015147 4.214981 15 O 3.401792 3.962198 3.962210 3.401794 2.754322 16 C 3.167165 3.244407 4.118729 3.683349 2.533059 17 O 3.574894 3.608476 5.076848 4.448037 2.742165 18 C 3.683350 4.118719 3.244423 3.167170 3.427759 19 O 4.448040 5.076842 3.608493 3.574902 4.252598 20 C 3.295184 2.870202 3.471952 3.599236 3.141485 21 H 3.748520 2.883886 4.006154 4.277699 3.708009 22 C 3.599234 3.471940 2.870218 3.295188 3.609773 23 H 4.277697 4.006143 2.883900 3.748522 4.489437 6 7 8 9 10 6 H 0.000000 7 H 2.890158 0.000000 8 H 2.276224 1.731051 0.000000 9 H 4.233484 2.506929 2.554636 0.000000 10 H 2.554639 4.250459 4.233491 5.006645 0.000000 11 C 3.602663 3.310410 3.109322 2.117586 3.430395 12 H 4.660243 4.214978 4.005635 2.445391 4.296225 13 C 3.109316 3.792383 3.602672 3.430394 2.117586 14 H 4.005629 4.861146 4.660253 4.296225 2.445392 15 O 4.357351 2.754320 4.357349 4.402830 4.402810 16 C 4.136593 3.427755 4.719114 4.805642 3.427447 17 O 4.347445 4.252593 5.396266 5.857263 3.439383 18 C 4.719117 2.533057 4.136597 3.427473 4.805624 19 O 5.396273 2.742167 4.347452 3.439412 5.857250 20 C 4.355355 3.609768 4.693318 4.144979 3.233312 21 H 4.714835 4.489433 5.331590 4.759231 3.003580 22 C 4.693316 3.141480 4.355360 3.233337 4.144960 23 H 5.331586 3.708003 4.714841 3.003604 4.759214 11 12 13 14 15 11 C 0.000000 12 H 1.087805 0.000000 13 C 1.454754 2.192914 0.000000 14 H 2.192914 2.492209 1.087805 0.000000 15 O 4.576471 5.370013 4.576465 5.370003 0.000000 16 C 4.329514 5.124719 3.930358 4.540322 1.398090 17 O 5.201405 6.046979 4.530259 5.037533 2.275358 18 C 3.930366 4.540333 4.329510 5.124710 1.398091 19 O 4.530268 5.037546 5.201402 6.046972 2.275359 20 C 3.350566 3.952229 3.044962 3.503108 2.324633 21 H 3.513835 3.984469 2.896030 3.015268 3.343281 22 C 3.044971 3.503121 3.350559 3.952218 2.324633 23 H 2.896037 3.015282 3.513827 3.984457 3.343281 16 17 18 19 20 16 C 0.000000 17 O 1.200547 0.000000 18 C 2.266313 3.408259 0.000000 19 O 3.408258 4.489633 1.200547 0.000000 20 C 1.480745 2.435712 2.288531 3.458970 0.000000 21 H 2.246403 2.827926 3.348951 4.496491 1.078818 22 C 2.288532 3.458970 1.480745 2.435712 1.343491 23 H 3.348952 4.496492 2.246402 2.827926 2.195673 21 22 23 21 H 0.000000 22 C 2.195673 0.000000 23 H 2.722109 1.078818 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1395491 0.7935165 0.6314671 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 797.0156783315 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= -0.000227 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.698970023 A.U. after 13 cycles NFock= 13 Conv=0.30D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.68D-01 1.25D-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= 8.22D-03 2.57D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 9.39D-05 2.02D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.77D-07 7.62D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.33D-10 2.69D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.60D-13 8.52D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.31D-16 3.14D-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 -0.002157134 0.000013531 0.001610050 2 6 -0.004306680 0.000474460 0.002746225 3 6 -0.004306535 -0.000474344 0.002746114 4 6 -0.002157087 -0.000013483 0.001609988 5 1 -0.000139268 -0.000033688 -0.000092853 6 1 0.000044333 0.000012848 0.000257560 7 1 -0.000139265 0.000033696 -0.000092856 8 1 0.000044335 -0.000012856 0.000257548 9 1 -0.000585364 -0.000036538 0.000373800 10 1 -0.000585386 0.000036552 0.000373814 11 6 -0.000188805 -0.000194198 0.000319098 12 1 0.000013758 -0.000014619 0.000006519 13 6 -0.000188867 0.000194214 0.000319159 14 1 0.000013747 0.000014622 0.000006528 15 8 0.000774723 -0.000000022 -0.000473353 16 6 0.001828402 0.000007912 -0.001229318 17 8 -0.000309307 -0.000006536 0.000606221 18 6 0.001828409 -0.000007956 -0.001229280 19 8 -0.000309316 0.000006493 0.000606304 20 6 0.005052686 -0.000076797 -0.004073032 21 1 0.000359969 -0.000003461 -0.000287611 22 6 0.005052679 0.000076717 -0.004073013 23 1 0.000359974 0.000003454 -0.000287613 ------------------------------------------------------------------- Cartesian Forces: Max 0.005052686 RMS 0.001545286 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 = 0.000000022 at pt 24 Maximum DWI gradient std dev = 0.003562445 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27936 NET REACTION COORDINATE UP TO THIS POINT = 4.19035 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157506 0.780119 1.498911 2 6 0 -1.724912 1.421681 0.255071 3 6 0 -1.724941 -1.421662 0.255074 4 6 0 -1.157517 -0.780110 1.498911 5 1 0 -0.156780 1.175583 1.703099 6 1 0 -1.765034 1.138977 2.341869 7 1 0 -0.156795 -1.175587 1.703089 8 1 0 -1.765042 -1.138960 2.341874 9 1 0 -1.651907 -2.505621 0.190392 10 1 0 -1.651854 2.505638 0.190386 11 6 0 -2.397563 -0.727927 -0.684142 12 1 0 -2.865074 -1.246642 -1.518218 13 6 0 -2.397547 0.727958 -0.684144 14 1 0 -2.865046 1.246680 -1.518223 15 8 0 1.985107 -0.000012 0.422865 16 6 0 1.491280 1.133084 -0.230178 17 8 0 1.797905 2.244861 0.103037 18 6 0 1.491268 -1.133101 -0.230183 19 8 0 1.797883 -2.244883 0.103026 20 6 0 0.599622 0.671367 -1.319099 21 1 0 0.124421 1.361100 -1.999281 22 6 0 0.599615 -0.671371 -1.319102 23 1 0 0.124404 -1.361096 -1.999285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510195 0.000000 3 C 2.591709 2.843344 0.000000 4 C 1.560229 2.591710 1.510195 0.000000 5 H 1.095233 2.148577 3.361783 2.206332 0.000000 6 H 1.099294 2.106243 3.303513 2.182327 1.730852 7 H 2.206332 3.361778 2.148577 1.095233 2.351170 8 H 2.182327 3.303519 2.106244 1.099294 2.889921 9 H 3.571099 3.928513 1.088340 2.221268 4.251464 10 H 2.221268 1.088340 3.928513 3.571099 2.508504 11 C 2.928765 2.440368 1.347522 2.511206 3.787265 12 H 4.015796 3.400658 2.115444 3.498067 4.855812 13 C 2.511205 1.347522 2.440368 2.928766 3.304592 14 H 3.498067 2.115444 3.400658 4.015797 4.209118 15 O 3.412110 3.976633 3.976644 3.412112 2.758388 16 C 3.182829 3.265370 4.135973 3.696779 2.540761 17 O 3.581674 3.620909 5.086940 4.453474 2.743055 18 C 3.696780 4.135963 3.265385 3.182833 3.432734 19 O 4.453477 5.086933 3.620925 3.581681 4.252120 20 C 3.322726 2.905932 3.501769 3.624293 3.155956 21 H 3.770706 2.916471 4.030636 4.297149 3.717675 22 C 3.624292 3.501758 2.905947 3.322729 3.621749 23 H 4.297147 4.030625 2.916484 3.770708 4.496827 6 7 8 9 10 6 H 0.000000 7 H 2.889928 0.000000 8 H 2.277937 1.730851 0.000000 9 H 4.233763 2.508506 2.551360 0.000000 10 H 2.551363 4.251458 4.233770 5.011259 0.000000 11 C 3.611394 3.304589 3.118621 2.116839 3.431738 12 H 4.669212 4.209115 4.015218 2.444617 4.297771 13 C 3.118616 3.787260 3.611402 3.431738 2.116839 14 H 4.015213 4.855806 4.669222 4.297771 2.444618 15 O 4.363878 2.758386 4.363876 4.422667 4.422648 16 C 4.149583 3.432730 4.730884 4.826662 3.455440 17 O 4.350849 4.252116 5.399743 5.871619 3.460704 18 C 4.730887 2.540759 4.149586 3.455465 4.826646 19 O 5.399751 2.743057 4.350855 3.460732 5.871607 20 C 4.383257 3.621744 4.719284 4.176266 3.272956 21 H 4.739722 4.496822 5.354063 4.785555 3.042985 22 C 4.719283 3.155951 4.383262 3.272979 4.176248 23 H 5.354060 3.717669 4.739727 3.043009 4.785539 11 12 13 14 15 11 C 0.000000 12 H 1.087803 0.000000 13 C 1.455886 2.193925 0.000000 14 H 2.193925 2.493322 1.087803 0.000000 15 O 4.578550 5.370861 4.578545 5.370852 0.000000 16 C 4.335037 5.128349 3.936139 4.544176 1.397940 17 O 5.201834 6.046688 4.530173 5.036662 2.275256 18 C 3.936146 4.544188 4.335032 5.128340 1.397941 19 O 4.530183 5.036674 5.201832 6.046682 2.275257 20 C 3.368133 3.965164 3.064212 3.517749 2.324814 21 H 3.529027 3.996101 2.913894 3.030086 3.343886 22 C 3.064221 3.517763 3.368126 3.965153 2.324814 23 H 2.913902 3.030100 3.529020 3.996089 3.343886 16 17 18 19 20 16 C 0.000000 17 O 1.200458 0.000000 18 C 2.266184 3.408180 0.000000 19 O 3.408179 4.489744 1.200458 0.000000 20 C 1.481210 2.436029 2.288422 3.458725 0.000000 21 H 2.247225 2.828661 3.349480 4.497030 1.078979 22 C 2.288422 3.458726 1.481210 2.436028 1.342738 23 H 3.349481 4.497031 2.247225 2.828661 2.195311 21 22 23 21 H 0.000000 22 C 2.195311 0.000000 23 H 2.722196 1.078979 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1360084 0.7884325 0.6291206 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 795.7393510283 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= -0.000233 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.700013709 A.U. after 13 cycles NFock= 13 Conv=0.29D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.69D-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= 8.19D-03 2.58D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 9.68D-05 1.96D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.84D-07 7.78D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.43D-10 2.79D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.72D-13 8.83D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.42D-16 3.23D-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 -0.002135376 0.000011822 0.001567341 2 6 -0.003871478 0.000372935 0.002484380 3 6 -0.003871350 -0.000372834 0.002484283 4 6 -0.002135331 -0.000011777 0.001567287 5 1 -0.000144722 -0.000030803 -0.000063796 6 1 0.000012521 0.000012815 0.000232019 7 1 -0.000144718 0.000030811 -0.000063799 8 1 0.000012524 -0.000012822 0.000232009 9 1 -0.000523429 -0.000024651 0.000334656 10 1 -0.000523448 0.000024663 0.000334669 11 6 -0.000208397 -0.000161919 0.000347695 12 1 0.000011246 -0.000012081 0.000009733 13 6 -0.000208453 0.000161935 0.000347749 14 1 0.000011237 0.000012083 0.000009741 15 8 0.000777993 -0.000000020 -0.000524288 16 6 0.001707975 0.000014200 -0.001158074 17 8 -0.000267026 -0.000019809 0.000511490 18 6 0.001707983 -0.000014240 -0.001158044 19 8 -0.000267037 0.000019771 0.000511566 20 6 0.004674962 -0.000056548 -0.003722125 21 1 0.000354678 -0.000002957 -0.000281188 22 6 0.004674963 0.000056475 -0.003722113 23 1 0.000354683 0.000002951 -0.000281191 ------------------------------------------------------------------- Cartesian Forces: Max 0.004674963 RMS 0.001423633 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 = 0.000000015 at pt 72 Maximum DWI gradient std dev = 0.003502056 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27936 NET REACTION COORDINATE UP TO THIS POINT = 4.46971 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165100 0.780090 1.504374 2 6 0 -1.738028 1.422856 0.263609 3 6 0 -1.738057 -1.422837 0.263612 4 6 0 -1.165111 -0.780080 1.504373 5 1 0 -0.162316 1.174564 1.701153 6 1 0 -1.765670 1.139845 2.351929 7 1 0 -0.162330 -1.174569 1.701143 8 1 0 -1.765678 -1.139827 2.351933 9 1 0 -1.672812 -2.507596 0.203827 10 1 0 -1.672760 2.507614 0.203822 11 6 0 -2.398389 -0.728431 -0.682933 12 1 0 -2.864586 -1.247140 -1.517746 13 6 0 -2.398373 0.728462 -0.682935 14 1 0 -2.864558 1.247178 -1.517750 15 8 0 1.987211 -0.000013 0.421440 16 6 0 1.497156 1.133030 -0.234200 17 8 0 1.797278 2.244891 0.104316 18 6 0 1.497144 -1.133047 -0.234205 19 8 0 1.797255 -2.244912 0.104305 20 6 0 0.615719 0.671044 -1.331907 21 1 0 0.139085 1.361109 -2.011006 22 6 0 0.615711 -0.671047 -1.331910 23 1 0 0.139068 -1.361104 -2.011011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510263 0.000000 3 C 2.592423 2.845693 0.000000 4 C 1.560170 2.592423 1.510262 0.000000 5 H 1.095404 2.147336 3.360950 2.205664 0.000000 6 H 1.099298 2.107591 3.305929 2.182918 1.730740 7 H 2.205665 3.360945 2.147336 1.095404 2.349133 8 H 2.182918 3.305936 2.107591 1.099298 2.889757 9 H 3.571844 3.931448 1.088363 2.221147 4.252281 10 H 2.221147 1.088363 3.931448 3.571845 2.510073 11 C 2.929325 2.441322 1.346917 2.511563 3.782233 12 H 4.016356 3.401652 2.114987 3.498509 4.850590 13 C 2.511563 1.346917 2.441323 2.929326 3.298915 14 H 3.498508 2.114987 3.401652 4.016357 4.203418 15 O 3.423211 3.990849 3.990860 3.423212 2.763650 16 C 3.199190 3.286066 4.152936 3.710834 2.549738 17 O 3.589079 3.633112 5.096685 4.459412 2.745085 18 C 3.710835 4.152927 3.286081 3.199194 3.438676 19 O 4.459415 5.096679 3.633128 3.589086 4.252371 20 C 3.350776 2.941262 3.531328 3.649877 3.171487 21 H 3.794256 2.949787 4.055602 4.317813 3.729044 22 C 3.649876 3.531317 2.941276 3.350779 3.634705 23 H 4.317811 4.055591 2.949800 3.794258 4.505620 6 7 8 9 10 6 H 0.000000 7 H 2.889763 0.000000 8 H 2.279672 1.730740 0.000000 9 H 4.234004 2.510075 2.548289 0.000000 10 H 2.548292 4.252275 4.234011 5.015210 0.000000 11 C 3.619554 3.298912 3.127296 2.116184 3.432908 12 H 4.677573 4.203416 4.024118 2.443949 4.299118 13 C 3.127290 3.782228 3.619562 3.432908 2.116184 14 H 4.024113 4.850585 4.677583 4.299118 2.443950 15 O 4.371519 2.763648 4.371517 4.441970 4.441952 16 C 4.163429 3.438671 4.743422 4.847136 3.482773 17 O 4.355168 4.252366 5.403957 5.885368 3.481391 18 C 4.743425 2.549736 4.163432 3.482798 4.847120 19 O 5.403964 2.745087 4.355173 3.481418 5.885356 20 C 4.411512 3.634699 4.745628 4.207090 3.311886 21 H 4.765737 4.505615 5.377550 4.811999 3.082648 22 C 4.745627 3.171481 4.411515 3.311909 4.207072 23 H 5.377547 3.729038 4.765742 3.082671 4.811983 11 12 13 14 15 11 C 0.000000 12 H 1.087801 0.000000 13 C 1.456893 2.194827 0.000000 14 H 2.194827 2.494318 1.087801 0.000000 15 O 4.580799 5.371750 4.580793 5.371741 0.000000 16 C 4.340699 5.132006 3.942104 4.548085 1.397785 17 O 5.202309 6.046348 4.530210 5.035796 2.275133 18 C 3.942112 4.548096 4.340695 5.131998 1.397785 19 O 4.530219 5.035808 5.202307 6.046343 2.275134 20 C 3.385933 3.978251 3.083701 3.532534 2.324980 21 H 3.545240 4.008529 2.933037 3.046006 3.344400 22 C 3.083709 3.532547 3.385927 3.978240 2.324980 23 H 2.933045 3.046020 3.545234 4.008517 3.344401 16 17 18 19 20 16 C 0.000000 17 O 1.200375 0.000000 18 C 2.266077 3.408099 0.000000 19 O 3.408099 4.489803 1.200375 0.000000 20 C 1.481663 2.436352 2.288363 3.458545 0.000000 21 H 2.247981 2.829357 3.349949 4.497495 1.079141 22 C 2.288363 3.458545 1.481662 2.436352 1.342090 23 H 3.349950 4.497495 2.247980 2.829357 2.194995 21 22 23 21 H 0.000000 22 C 2.194995 0.000000 23 H 2.722213 1.079141 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1325417 0.7832939 0.6267318 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 794.4610744700 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= -0.000238 0.000000 0.000207 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.700973262 A.U. after 13 cycles NFock= 13 Conv=0.27D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.70D-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= 8.17D-03 2.59D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 9.97D-05 1.91D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.92D-07 8.02D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.53D-10 2.88D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.84D-13 9.00D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.59D-16 3.41D-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 -0.002095283 0.000010551 0.001515658 2 6 -0.003460727 0.000289856 0.002235546 3 6 -0.003460616 -0.000289769 0.002235462 4 6 -0.002095239 -0.000010509 0.001515610 5 1 -0.000147632 -0.000027847 -0.000037043 6 1 -0.000015951 0.000012394 0.000208284 7 1 -0.000147628 0.000027855 -0.000037046 8 1 -0.000015948 -0.000012400 0.000208275 9 1 -0.000462973 -0.000015602 0.000296555 10 1 -0.000462991 0.000015612 0.000296567 11 6 -0.000224045 -0.000134885 0.000371518 12 1 0.000010224 -0.000009790 0.000011904 13 6 -0.000224096 0.000134902 0.000371565 14 1 0.000010216 0.000009792 0.000011911 15 8 0.000764764 -0.000000017 -0.000550504 16 6 0.001585259 0.000018529 -0.001083300 17 8 -0.000225932 -0.000030205 0.000415224 18 6 0.001585267 -0.000018566 -0.001083276 19 8 -0.000225945 0.000030172 0.000415294 20 6 0.004309364 -0.000040661 -0.003388072 21 1 0.000345269 -0.000002539 -0.000271032 22 6 0.004309370 0.000040594 -0.003388066 23 1 0.000345274 0.000002532 -0.000271034 ------------------------------------------------------------------- Cartesian Forces: Max 0.004309370 RMS 0.001306854 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 = 0.000000038 at pt 69 Maximum DWI gradient std dev = 0.003428704 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27936 NET REACTION COORDINATE UP TO THIS POINT = 4.74907 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173203 0.780065 1.510130 2 6 0 -1.750783 1.423854 0.271988 3 6 0 -1.750812 -1.423834 0.271990 4 6 0 -1.173214 -0.780055 1.510130 5 1 0 -0.168544 1.173559 1.700172 6 1 0 -1.767491 1.140709 2.361724 7 1 0 -0.168558 -1.173563 1.700162 8 1 0 -1.767499 -1.140692 2.361728 9 1 0 -1.692905 -2.509270 0.216783 10 1 0 -1.692853 2.509288 0.216778 11 6 0 -2.399342 -0.728880 -0.681534 12 1 0 -2.864091 -1.247579 -1.517158 13 6 0 -2.399327 0.728912 -0.681535 14 1 0 -2.864063 1.247617 -1.517162 15 8 0 1.989444 -0.000013 0.419842 16 6 0 1.503092 1.132984 -0.238294 17 8 0 1.796710 2.244897 0.105432 18 6 0 1.503080 -1.133002 -0.238299 19 8 0 1.796688 -2.244919 0.105421 20 6 0 0.631880 0.670764 -1.344619 21 1 0 0.154602 1.361093 -2.023252 22 6 0 0.631873 -0.670768 -1.344622 23 1 0 0.154585 -1.361089 -2.023257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510318 0.000000 3 C 2.593027 2.847688 0.000000 4 C 1.560119 2.593028 1.510318 0.000000 5 H 1.095580 2.146122 3.360018 2.205013 0.000000 6 H 1.099297 2.108897 3.308194 2.183509 1.730712 7 H 2.205013 3.360014 2.146122 1.095580 2.347121 8 H 2.183509 3.308200 2.108898 1.099297 2.889649 9 H 3.572472 3.933937 1.088380 2.221038 4.252922 10 H 2.221038 1.088380 3.933937 3.572473 2.511604 11 C 2.929799 2.442150 1.346388 2.511851 3.777335 12 H 4.016829 3.402506 2.114594 3.498873 4.845523 13 C 2.511851 1.346388 2.442150 2.929800 3.293423 14 H 3.498873 2.114594 3.402506 4.016830 4.197922 15 O 3.435053 4.004816 4.004827 3.435054 2.770095 16 C 3.216224 3.306463 4.169604 3.725495 2.560012 17 O 3.597124 3.645073 5.106098 4.465866 2.748306 18 C 3.725496 4.169595 3.306477 3.216228 3.445608 19 O 4.465869 5.106093 3.645089 3.597131 4.253394 20 C 3.379330 2.976180 3.560616 3.675980 3.188140 21 H 3.819091 2.983715 4.081000 4.339631 3.742123 22 C 3.675979 3.560606 2.976194 3.379332 3.648695 23 H 4.339630 4.080990 2.983728 3.819093 4.515836 6 7 8 9 10 6 H 0.000000 7 H 2.889655 0.000000 8 H 2.281401 1.730711 0.000000 9 H 4.234227 2.511606 2.545458 0.000000 10 H 2.545461 4.252916 4.234234 5.018558 0.000000 11 C 3.627122 3.293420 3.135323 2.115611 3.433923 12 H 4.685314 4.197919 4.032331 2.443377 4.300277 13 C 3.135318 3.777330 3.627130 3.433923 2.115612 14 H 4.032326 4.845517 4.685324 4.300276 2.443377 15 O 4.380264 2.770092 4.380261 4.460639 4.460621 16 C 4.178142 3.445603 4.756730 4.866981 3.509326 17 O 4.360461 4.253388 5.408944 5.898467 3.501336 18 C 4.756734 2.560010 4.178144 3.509350 4.866966 19 O 5.408951 2.748308 4.360466 3.501363 5.898456 20 C 4.440136 3.648690 4.772358 4.237360 3.350003 21 H 4.792810 4.515831 5.401986 4.838465 3.122367 22 C 4.772357 3.188134 4.440140 3.350025 4.237343 23 H 5.401983 3.742116 4.792814 3.122389 4.838451 11 12 13 14 15 11 C 0.000000 12 H 1.087799 0.000000 13 C 1.457792 2.195629 0.000000 14 H 2.195629 2.495196 1.087799 0.000000 15 O 4.583199 5.372633 4.583194 5.372625 0.000000 16 C 4.346492 5.135646 3.948242 4.551999 1.397627 17 O 5.202838 6.045929 4.530370 5.034897 2.274999 18 C 3.948249 4.552010 4.346488 5.135638 1.397628 19 O 4.530379 5.034909 5.202836 6.045923 2.274999 20 C 3.403968 3.991444 3.103430 3.547415 2.325133 21 H 3.562419 4.021667 2.953372 3.062898 3.344841 22 C 3.103438 3.547428 3.403962 3.991433 2.325133 23 H 2.953380 3.062911 3.562413 4.021656 3.344842 16 17 18 19 20 16 C 0.000000 17 O 1.200295 0.000000 18 C 2.265986 3.408015 0.000000 19 O 3.408015 4.489816 1.200295 0.000000 20 C 1.482098 2.436672 2.288341 3.458410 0.000000 21 H 2.248675 2.830004 3.350368 4.497891 1.079302 22 C 2.288341 3.458410 1.482097 2.436672 1.341531 23 H 3.350368 4.497891 2.248675 2.830004 2.194718 21 22 23 21 H 0.000000 22 C 2.194718 0.000000 23 H 2.722182 1.079302 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1291484 0.7781104 0.6243021 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 793.1820192791 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= -0.000242 0.000000 0.000205 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.701852460 A.U. after 12 cycles NFock= 12 Conv=0.95D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.70D-01 1.23D-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= 8.17D-03 2.60D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-04 1.94D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.99D-07 8.24D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.64D-10 2.96D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.97D-13 8.87D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.76D-16 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002038790 0.000009562 0.001456523 2 6 -0.003078051 0.000223191 0.002002576 3 6 -0.003077954 -0.000223116 0.002002503 4 6 -0.002038749 -0.000009522 0.001456481 5 1 -0.000148177 -0.000024977 -0.000013229 6 1 -0.000040530 0.000011736 0.000186515 7 1 -0.000148173 0.000024985 -0.000013233 8 1 -0.000040526 -0.000011741 0.000186508 9 1 -0.000405496 -0.000009083 0.000260453 10 1 -0.000405511 0.000009091 0.000260463 11 6 -0.000234924 -0.000112294 0.000389091 12 1 0.000010240 -0.000007785 0.000013268 13 6 -0.000234969 0.000112311 0.000389132 14 1 0.000010232 0.000007787 0.000013274 15 8 0.000734957 -0.000000015 -0.000554703 16 6 0.001462596 0.000021346 -0.001007138 17 8 -0.000185940 -0.000037715 0.000320653 18 6 0.001462605 -0.000021380 -0.001007118 19 8 -0.000185953 0.000037686 0.000320716 20 6 0.003958907 -0.000028609 -0.003073327 21 1 0.000332641 -0.000002272 -0.000258038 22 6 0.003958917 0.000028547 -0.003073325 23 1 0.000332646 0.000002266 -0.000258041 ------------------------------------------------------------------- Cartesian Forces: Max 0.003958917 RMS 0.001195844 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 = 0.000000055 at pt 69 Maximum DWI gradient std dev = 0.003339570 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27936 NET REACTION COORDINATE UP TO THIS POINT = 5.02843 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181803 0.780045 1.516177 2 6 0 -1.763163 1.424699 0.280200 3 6 0 -1.763191 -1.424678 0.280202 4 6 0 -1.181813 -0.780035 1.516175 5 1 0 -0.175448 1.172569 1.700194 6 1 0 -1.770519 1.141559 2.371256 7 1 0 -0.175462 -1.172572 1.700183 8 1 0 -1.770526 -1.141543 2.371260 9 1 0 -1.712099 -2.510676 0.229212 10 1 0 -1.712048 2.510695 0.229208 11 6 0 -2.400420 -0.729282 -0.679941 12 1 0 -2.863547 -1.247960 -1.516476 13 6 0 -2.400404 0.729313 -0.679943 14 1 0 -2.863520 1.247999 -1.516480 15 8 0 1.991766 -0.000013 0.418112 16 6 0 1.509072 1.132943 -0.242448 17 8 0 1.796214 2.244884 0.106355 18 6 0 1.509060 -1.132961 -0.242453 19 8 0 1.796192 -2.244906 0.106344 20 6 0 0.648102 0.670521 -1.357231 21 1 0 0.170896 1.361063 -2.035950 22 6 0 0.648094 -0.670525 -1.357234 23 1 0 0.170880 -1.361059 -2.035955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510363 0.000000 3 C 2.593540 2.849377 0.000000 4 C 1.560080 2.593541 1.510363 0.000000 5 H 1.095758 2.144945 3.359017 2.204380 0.000000 6 H 1.099291 2.110151 3.310308 2.184093 1.730762 7 H 2.204381 3.359012 2.144945 1.095758 2.345141 8 H 2.184093 3.310314 2.110152 1.099291 2.889587 9 H 3.573001 3.936036 1.088394 2.220945 4.253395 10 H 2.220945 1.088394 3.936036 3.573001 2.513070 11 C 2.930193 2.442867 1.345924 2.512072 3.772609 12 H 4.017220 3.403233 2.114253 3.499166 4.840641 13 C 2.512072 1.345924 2.442867 2.930193 3.288154 14 H 3.499165 2.114253 3.403233 4.017220 4.192661 15 O 3.447575 4.018496 4.018506 3.447576 2.777678 16 C 3.233899 3.326530 4.185964 3.740736 2.571582 17 O 3.605820 3.656787 5.115201 4.472849 2.752751 18 C 3.740737 4.185956 3.326544 3.233903 3.453536 19 O 4.472852 5.115196 3.656803 3.605826 4.255215 20 C 3.408375 3.010674 3.589621 3.702589 3.205953 21 H 3.845124 3.018143 4.106776 4.362536 3.756895 22 C 3.702589 3.589611 3.010688 3.408377 3.663752 23 H 4.362535 4.106767 3.018155 3.845126 4.527474 6 7 8 9 10 6 H 0.000000 7 H 2.889594 0.000000 8 H 2.283102 1.730762 0.000000 9 H 4.234452 2.513072 2.542894 0.000000 10 H 2.542896 4.253389 4.234459 5.021371 0.000000 11 C 3.634092 3.288151 3.142698 2.115114 3.434801 12 H 4.692438 4.192658 4.039865 2.442890 4.301262 13 C 3.142693 3.772604 3.634100 3.434801 2.115114 14 H 4.039860 4.840635 4.692448 4.301261 2.442890 15 O 4.390074 2.777675 4.390071 4.478585 4.478568 16 C 4.193714 3.453531 4.770799 4.886140 3.535007 17 O 4.366771 4.255209 5.414732 5.910897 3.520462 18 C 4.770803 2.571579 4.193716 3.535029 4.886126 19 O 5.414739 2.752752 4.366776 3.520488 5.910887 20 C 4.469141 3.663746 4.799477 4.267009 3.387231 21 H 4.820866 4.527468 5.427307 4.864873 3.161973 22 C 4.799477 3.205947 4.469144 3.387252 4.266993 23 H 5.427305 3.756888 4.820870 3.161995 4.864860 11 12 13 14 15 11 C 0.000000 12 H 1.087798 0.000000 13 C 1.458596 2.196338 0.000000 14 H 2.196338 2.495960 1.087798 0.000000 15 O 4.585722 5.373460 4.585717 5.373451 0.000000 16 C 4.352403 5.139227 3.954532 4.555871 1.397470 17 O 5.203428 6.045405 4.530654 5.033934 2.274861 18 C 3.954540 4.555882 4.352399 5.139219 1.397470 19 O 4.530663 5.033946 5.203427 6.045400 2.274862 20 C 3.422229 4.004698 3.123390 3.562348 2.325273 21 H 3.580498 4.035431 2.974803 3.080635 3.345223 22 C 3.123398 3.562361 3.422224 4.004688 2.325273 23 H 2.974810 3.080649 3.580493 4.035421 3.345223 16 17 18 19 20 16 C 0.000000 17 O 1.200219 0.000000 18 C 2.265904 3.407926 0.000000 19 O 3.407926 4.489790 1.200219 0.000000 20 C 1.482514 2.436979 2.288346 3.458306 0.000000 21 H 2.249312 2.830596 3.350742 4.498225 1.079460 22 C 2.288346 3.458306 1.482514 2.436979 1.341046 23 H 3.350743 4.498225 2.249312 2.830596 2.194476 21 22 23 21 H 0.000000 22 C 2.194476 0.000000 23 H 2.722122 1.079460 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1258279 0.7728923 0.6218334 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 791.9035297578 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= 9.02D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000244 0.000000 0.000204 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.702655669 A.U. after 12 cycles NFock= 12 Conv=0.86D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.71D-01 1.22D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 8.19D-03 2.61D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-04 1.98D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-07 8.43D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.74D-10 3.04D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.10D-13 8.68D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.91D-16 3.32D-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 -0.001967947 0.000008704 0.001391135 2 6 -0.002725432 0.000170588 0.001787285 3 6 -0.002725347 -0.000170523 0.001787222 4 6 -0.001967907 -0.000008667 0.001391098 5 1 -0.000146588 -0.000022245 0.000007296 6 1 -0.000060859 0.000010953 0.000166748 7 1 -0.000146583 0.000022252 0.000007293 8 1 -0.000060855 -0.000010957 0.000166742 9 1 -0.000352178 -0.000004699 0.000227081 10 1 -0.000352191 0.000004706 0.000227090 11 6 -0.000240473 -0.000093548 0.000399624 12 1 0.000010951 -0.000006079 0.000013998 13 6 -0.000240512 0.000093564 0.000399660 14 1 0.000010945 0.000006081 0.000014003 15 8 0.000689489 -0.000000014 -0.000540262 16 6 0.001341847 0.000023014 -0.000931278 17 8 -0.000147096 -0.000042605 0.000230476 18 6 0.001341855 -0.000023046 -0.000931262 19 8 -0.000147110 0.000042581 0.000230533 20 6 0.003625397 -0.000019694 -0.002779220 21 1 0.000317590 -0.000002176 -0.000243019 22 6 0.003625409 0.000019637 -0.002779221 23 1 0.000317595 0.000002171 -0.000243021 ------------------------------------------------------------------- Cartesian Forces: Max 0.003625409 RMS 0.001091092 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 = 0.000000066 at pt 68 Maximum DWI gradient std dev = 0.003239470 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27936 NET REACTION COORDINATE UP TO THIS POINT = 5.30779 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190879 0.780032 1.522505 2 6 0 -1.775160 1.425415 0.288243 3 6 0 -1.775188 -1.425394 0.288245 4 6 0 -1.190889 -0.780022 1.522503 5 1 0 -0.183002 1.171596 1.701235 6 1 0 -1.774750 1.142388 2.380534 7 1 0 -0.183016 -1.171599 1.701224 8 1 0 -1.774757 -1.142371 2.380537 9 1 0 -1.730341 -2.511850 0.241092 10 1 0 -1.730291 2.511870 0.241089 11 6 0 -2.401612 -0.729643 -0.678158 12 1 0 -2.862917 -1.248288 -1.515719 13 6 0 -2.401597 0.729674 -0.678159 14 1 0 -2.862890 1.248327 -1.515722 15 8 0 1.994129 -0.000013 0.416294 16 6 0 1.515079 1.132906 -0.246652 17 8 0 1.795803 2.244855 0.107061 18 6 0 1.515067 -1.132924 -0.246657 19 8 0 1.795781 -2.244877 0.107051 20 6 0 0.664375 0.670308 -1.369740 21 1 0 0.187895 1.361024 -2.049035 22 6 0 0.664368 -0.670312 -1.369743 23 1 0 0.187879 -1.361020 -2.049040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510398 0.000000 3 C 2.593977 2.850809 0.000000 4 C 1.560054 2.593978 1.510398 0.000000 5 H 1.095939 2.143813 3.357968 2.203768 0.000000 6 H 1.099282 2.111347 3.312277 2.184667 1.730884 7 H 2.203768 3.357963 2.143813 1.095939 2.343194 8 H 2.184667 3.312283 2.111347 1.099282 2.889563 9 H 3.573448 3.937802 1.088403 2.220867 4.253710 10 H 2.220867 1.088403 3.937802 3.573448 2.514451 11 C 2.930513 2.443490 1.345515 2.512229 3.768082 12 H 4.017536 3.403848 2.113955 3.499392 4.835966 13 C 2.512229 1.345515 2.443491 2.930514 3.283134 14 H 3.499392 2.113955 3.403848 4.017537 4.187660 15 O 3.460701 4.031846 4.031856 3.460701 2.786331 16 C 3.252175 3.346244 4.202008 3.756523 2.584422 17 O 3.615171 3.668254 5.124016 4.480367 2.758432 18 C 3.756525 4.202001 3.346257 3.252179 3.462446 19 O 4.480371 5.124011 3.668270 3.615177 4.257851 20 C 3.437890 3.044738 3.618336 3.729683 3.224938 21 H 3.872269 3.052966 4.132881 4.386458 3.773324 22 C 3.729683 3.618326 3.044751 3.437892 3.679886 23 H 4.386458 4.132873 3.052979 3.872271 4.540513 6 7 8 9 10 6 H 0.000000 7 H 2.889570 0.000000 8 H 2.284759 1.730884 0.000000 9 H 4.234695 2.514453 2.540604 0.000000 10 H 2.540607 4.253704 4.234701 5.023720 0.000000 11 C 3.640474 3.283131 3.149430 2.114684 3.435563 12 H 4.698960 4.187657 4.046742 2.442479 4.302093 13 C 3.149425 3.768077 3.640482 3.435562 2.114684 14 H 4.046738 4.835960 4.698969 4.302092 2.442479 15 O 4.400882 2.786327 4.400879 4.495743 4.495726 16 C 4.210127 3.462440 4.785606 4.904579 3.559755 17 O 4.374124 4.257845 5.421337 5.922661 3.538729 18 C 4.785611 2.584419 4.210128 3.559777 4.904566 19 O 5.421345 2.758433 4.374128 3.538754 5.922651 20 C 4.498527 3.679880 4.826982 4.295996 3.423529 21 H 4.849831 4.540507 5.453449 4.891163 3.201336 22 C 4.826982 3.224932 4.498530 3.423549 4.295981 23 H 5.453447 3.773317 4.849835 3.201357 4.891149 11 12 13 14 15 11 C 0.000000 12 H 1.087798 0.000000 13 C 1.459317 2.196965 0.000000 14 H 2.196965 2.496615 1.087798 0.000000 15 O 4.588325 5.374175 4.588320 5.374167 0.000000 16 C 4.358412 5.142710 3.960952 4.559657 1.397316 17 O 5.204085 6.044762 4.531061 5.032884 2.274729 18 C 3.960960 4.559668 4.358408 5.142703 1.397316 19 O 4.531070 5.032895 5.204084 6.044757 2.274729 20 C 3.440701 4.017974 3.143564 3.577292 2.325402 21 H 3.599408 4.049740 2.997227 3.099098 3.345557 22 C 3.143572 3.577304 3.440696 4.017964 2.325402 23 H 2.997235 3.099112 3.599403 4.049730 3.345557 16 17 18 19 20 16 C 0.000000 17 O 1.200146 0.000000 18 C 2.265830 3.407833 0.000000 19 O 3.407832 4.489733 1.200146 0.000000 20 C 1.482910 2.437267 2.288370 3.458221 0.000000 21 H 2.249898 2.831127 3.351079 4.498503 1.079613 22 C 2.288370 3.458222 1.482910 2.437267 1.340619 23 H 3.351080 4.498503 2.249898 2.831127 2.194263 21 22 23 21 H 0.000000 22 C 2.194263 0.000000 23 H 2.722045 1.079613 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1225789 0.7676511 0.6193289 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 790.6271215359 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.12D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000246 0.000000 0.000204 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.703387513 A.U. after 12 cycles NFock= 12 Conv=0.57D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.71D-01 1.21D-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= 8.22D-03 2.62D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.08D-04 2.00D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.13D-07 8.61D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.85D-10 3.09D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.23D-13 8.93D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.06D-16 3.24D-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 -0.001884598 0.000007809 0.001320516 2 6 -0.002403577 0.000129448 0.001590407 3 6 -0.002403503 -0.000129391 0.001590352 4 6 -0.001884560 -0.000007774 0.001320482 5 1 -0.000143139 -0.000019634 0.000024443 6 1 -0.000076852 0.000010102 0.000148876 7 1 -0.000143134 0.000019641 0.000024439 8 1 -0.000076847 -0.000010106 0.000148871 9 1 -0.000303766 -0.000001961 0.000196887 10 1 -0.000303778 0.000001966 0.000196895 11 6 -0.000240387 -0.000078031 0.000403034 12 1 0.000012067 -0.000004661 0.000014273 13 6 -0.000240420 0.000078047 0.000403065 14 1 0.000012061 0.000004663 0.000014278 15 8 0.000630203 -0.000000012 -0.000511021 16 6 0.001224283 0.000023747 -0.000856958 17 8 -0.000109567 -0.000045217 0.000146789 18 6 0.001224291 -0.000023775 -0.000856944 19 8 -0.000109580 0.000045195 0.000146839 20 6 0.003309570 -0.000012974 -0.002506060 21 1 0.000300825 -0.000002229 -0.000226700 22 6 0.003309582 0.000012923 -0.002506062 23 1 0.000300829 0.000002224 -0.000226702 ------------------------------------------------------------------- Cartesian Forces: Max 0.003309582 RMS 0.000992729 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 = 0.000000072 at pt 68 Maximum DWI gradient std dev = 0.003141070 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27936 NET REACTION COORDINATE UP TO THIS POINT = 5.58715 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200407 0.780026 1.529104 2 6 0 -1.786774 1.426023 0.296120 3 6 0 -1.786801 -1.426002 0.296122 4 6 0 -1.200417 -0.780015 1.529102 5 1 0 -0.191172 1.170642 1.703293 6 1 0 -1.780158 1.143188 2.389568 7 1 0 -0.191185 -1.170645 1.703283 8 1 0 -1.780165 -1.143172 2.389571 9 1 0 -1.747614 -2.512828 0.252422 10 1 0 -1.747565 2.512848 0.252419 11 6 0 -2.402904 -0.729968 -0.676192 12 1 0 -2.862169 -1.248567 -1.514901 13 6 0 -2.402889 0.729999 -0.676193 14 1 0 -2.862142 1.248606 -1.514904 15 8 0 1.996476 -0.000013 0.414432 16 6 0 1.521095 1.132872 -0.250897 17 8 0 1.795491 2.244814 0.107528 18 6 0 1.521083 -1.132889 -0.250902 19 8 0 1.795469 -2.244836 0.107518 20 6 0 0.680692 0.670119 -1.382144 21 1 0 0.205529 1.360981 -2.062448 22 6 0 0.680685 -0.670123 -1.382147 23 1 0 0.205514 -1.360978 -2.062453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510426 0.000000 3 C 2.594352 2.852025 0.000000 4 C 1.560041 2.594352 1.510426 0.000000 5 H 1.096120 2.142732 3.356892 2.203176 0.000000 6 H 1.099271 2.112478 3.314106 2.185226 1.731070 7 H 2.203176 3.356887 2.142732 1.096120 2.341287 8 H 2.185226 3.314112 2.112478 1.099271 2.889569 9 H 3.573827 3.939288 1.088410 2.220806 4.253880 10 H 2.220806 1.088410 3.939288 3.573827 2.515733 11 C 2.930769 2.444034 1.345155 2.512330 3.763778 12 H 4.017786 3.404365 2.113694 3.499559 4.831519 13 C 2.512329 1.345154 2.444034 2.930769 3.278386 14 H 3.499559 2.113694 3.404365 4.017787 4.182936 15 O 3.474337 4.044818 4.044828 3.474337 2.795961 16 C 3.271005 3.365584 4.217729 3.772819 2.598488 17 O 3.625175 3.679485 5.132570 4.488422 2.765347 18 C 3.772820 4.217722 3.365598 3.271009 3.472312 19 O 4.488426 5.132566 3.679500 3.625181 4.261306 20 C 3.467849 3.078368 3.646755 3.757235 3.245088 21 H 3.900437 3.088098 4.159268 4.411325 3.791360 22 C 3.757236 3.646746 3.078380 3.467851 3.697092 23 H 4.411325 4.159260 3.088110 3.900439 4.554921 6 7 8 9 10 6 H 0.000000 7 H 2.889575 0.000000 8 H 2.286360 1.731070 0.000000 9 H 4.234962 2.515735 2.538587 0.000000 10 H 2.538589 4.253874 4.234969 5.025677 0.000000 11 C 3.646286 3.278383 3.155541 2.114314 3.436225 12 H 4.704903 4.182933 4.052991 2.442134 4.302791 13 C 3.155536 3.763773 3.646294 3.436225 2.114314 14 H 4.052987 4.831513 4.704912 4.302791 2.442135 15 O 4.412600 2.795957 4.412596 4.512062 4.512046 16 C 4.227343 3.472306 4.801120 4.922288 3.583545 17 O 4.382528 4.261300 5.428765 5.933781 3.556133 18 C 4.801125 2.598485 4.227344 3.583566 4.922275 19 O 5.428772 2.765347 4.382532 3.556157 5.933771 20 C 4.528288 3.697085 4.854861 4.324307 3.458884 21 H 4.879635 4.554914 5.480350 4.917295 3.240368 22 C 4.854861 3.245081 4.528290 3.458904 4.324293 23 H 5.480349 3.791353 4.879639 3.240388 4.917283 11 12 13 14 15 11 C 0.000000 12 H 1.087797 0.000000 13 C 1.459966 2.197520 0.000000 14 H 2.197520 2.497174 1.087797 0.000000 15 O 4.590952 5.374723 4.590947 5.374715 0.000000 16 C 4.364494 5.146062 3.967472 4.563318 1.397168 17 O 5.204812 6.043988 4.531587 5.031726 2.274606 18 C 3.967479 4.563329 4.364491 5.146055 1.397168 19 O 4.531596 5.031738 5.204811 6.043983 2.274606 20 C 3.459360 4.031234 3.163926 3.592207 2.325522 21 H 3.619074 4.064520 3.020544 3.118179 3.345853 22 C 3.163933 3.592219 3.459355 4.031225 2.325522 23 H 3.020552 3.118193 3.619069 4.064511 3.345853 16 17 18 19 20 16 C 0.000000 17 O 1.200074 0.000000 18 C 2.265761 3.407734 0.000000 19 O 3.407734 4.489650 1.200074 0.000000 20 C 1.483286 2.437533 2.288407 3.458147 0.000000 21 H 2.250437 2.831596 3.351383 4.498731 1.079761 22 C 2.288407 3.458148 1.483286 2.437532 1.340242 23 H 3.351384 4.498731 2.250437 2.831596 2.194076 21 22 23 21 H 0.000000 22 C 2.194076 0.000000 23 H 2.721958 1.079761 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1194005 0.7623985 0.6167925 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 789.3544955187 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= -0.000247 0.000000 0.000205 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.704052645 A.U. after 12 cycles NFock= 12 Conv=0.62D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.72D-01 1.22D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 8.26D-03 2.63D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D-04 2.01D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.20D-07 8.78D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.95D-10 3.14D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.36D-13 9.52D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.19D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001790587 0.000006771 0.001245804 2 6 -0.002112533 0.000097271 0.001411753 3 6 -0.002112469 -0.000097222 0.001411705 4 6 -0.001790551 -0.000006738 0.001245774 5 1 -0.000138103 -0.000017122 0.000038235 6 1 -0.000088627 0.000009212 0.000132735 7 1 -0.000138099 0.000017129 0.000038231 8 1 -0.000088622 -0.000009215 0.000132731 9 1 -0.000260599 -0.000000375 0.000170046 10 1 -0.000260609 0.000000379 0.000170053 11 6 -0.000234534 -0.000065129 0.000399826 12 1 0.000013358 -0.000003498 0.000014256 13 6 -0.000234562 0.000065144 0.000399853 14 1 0.000013353 0.000003499 0.000014260 15 8 0.000559615 -0.000000010 -0.000470939 16 6 0.001110711 0.000023754 -0.000785044 17 8 -0.000073661 -0.000045954 0.000071083 18 6 0.001110718 -0.000023780 -0.000785033 19 8 -0.000073673 0.000045935 0.000071127 20 6 0.003011740 -0.000007614 -0.002253499 21 1 0.000282990 -0.000002398 -0.000209726 22 6 0.003011753 0.000007567 -0.002253502 23 1 0.000282993 0.000002394 -0.000209727 ------------------------------------------------------------------- Cartesian Forces: Max 0.003011753 RMS 0.000900718 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 = 0.000000075 at pt 68 Maximum DWI gradient std dev = 0.003067388 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27936 NET REACTION COORDINATE UP TO THIS POINT = 5.86652 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210355 0.780025 1.535961 2 6 0 -1.798008 1.426540 0.303837 3 6 0 -1.798035 -1.426519 0.303839 4 6 0 -1.210365 -0.780014 1.535959 5 1 0 -0.199915 1.169711 1.706350 6 1 0 -1.786698 1.143955 2.398371 7 1 0 -0.199928 -1.169714 1.706339 8 1 0 -1.786704 -1.143939 2.398374 9 1 0 -1.763934 -2.513641 0.263221 10 1 0 -1.763885 2.513661 0.263218 11 6 0 -2.404276 -0.730260 -0.674054 12 1 0 -2.861276 -1.248804 -1.514034 13 6 0 -2.404261 0.730292 -0.674055 14 1 0 -2.861250 1.248843 -1.514037 15 8 0 1.998744 -0.000013 0.412571 16 6 0 1.527100 1.132838 -0.255174 17 8 0 1.795294 2.244764 0.107736 18 6 0 1.527088 -1.132856 -0.255179 19 8 0 1.795272 -2.244786 0.107726 20 6 0 0.697041 0.669951 -1.394441 21 1 0 0.223740 1.360937 -2.076140 22 6 0 0.697034 -0.669955 -1.394444 23 1 0 0.223724 -1.360934 -2.076145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510445 0.000000 3 C 2.594673 2.853058 0.000000 4 C 1.560039 2.594673 1.510445 0.000000 5 H 1.096302 2.141706 3.355807 2.202606 0.000000 6 H 1.099258 2.113541 3.315800 2.185766 1.731311 7 H 2.202606 3.355802 2.141706 1.096302 2.339426 8 H 2.185766 3.315807 2.113542 1.099258 2.889598 9 H 3.574150 3.940538 1.088415 2.220757 4.253923 10 H 2.220757 1.088415 3.940537 3.574151 2.516909 11 C 2.930968 2.444508 1.344834 2.512380 3.759710 12 H 4.017979 3.404799 2.113463 3.499676 4.827311 13 C 2.512380 1.344834 2.444508 2.930968 3.273921 14 H 3.499675 2.113463 3.404799 4.017979 4.178500 15 O 3.488378 4.057364 4.057373 3.488379 2.806461 16 C 3.290335 3.384538 4.233123 3.789575 2.613718 17 O 3.635824 3.690497 5.140894 4.497009 2.773475 18 C 3.789577 4.233116 3.384551 3.290338 3.483096 19 O 4.497013 5.140890 3.690512 3.635829 4.265578 20 C 3.498218 3.111566 3.674880 3.785213 3.266374 21 H 3.929549 3.123469 4.185903 4.437070 3.810942 22 C 3.785214 3.674872 3.111578 3.498220 3.715348 23 H 4.437070 4.185896 3.123481 3.929551 4.570657 6 7 8 9 10 6 H 0.000000 7 H 2.889604 0.000000 8 H 2.287894 1.731310 0.000000 9 H 4.235257 2.516912 2.536825 0.000000 10 H 2.536828 4.253917 4.235263 5.027303 0.000000 11 C 3.651559 3.273918 3.161066 2.113994 3.436802 12 H 4.710301 4.178496 4.058650 2.441846 4.303375 13 C 3.161061 3.759705 3.651567 3.436802 2.113994 14 H 4.058646 4.827305 4.710309 4.303375 2.441846 15 O 4.425115 2.806456 4.425111 4.527514 4.527498 16 C 4.245313 3.483089 4.817295 4.939276 3.606381 17 O 4.391976 4.265571 5.437007 5.944300 3.572707 18 C 4.817300 2.613714 4.245314 3.606401 4.939264 19 O 5.437014 2.773475 4.391979 3.572731 5.944291 20 C 4.558406 3.715341 4.883097 4.351953 3.493316 21 H 4.910213 4.570649 5.507955 4.943259 3.279027 22 C 4.883097 3.266367 4.558408 3.493335 4.351940 23 H 5.507954 3.810936 4.910217 3.279047 4.943248 11 12 13 14 15 11 C 0.000000 12 H 1.087797 0.000000 13 C 1.460552 2.198010 0.000000 14 H 2.198010 2.497647 1.087797 0.000000 15 O 4.593539 5.375043 4.593534 5.375035 0.000000 16 C 4.370619 5.149252 3.974054 4.566816 1.397027 17 O 5.205608 6.043079 4.532228 5.030448 2.274497 18 C 3.974061 4.566826 4.370616 5.149245 1.397027 19 O 4.532236 5.030460 5.205607 6.043075 2.274497 20 C 3.478177 4.044446 3.184442 3.607056 2.325634 21 H 3.639425 4.079710 3.044658 3.137784 3.346118 22 C 3.184449 3.607068 3.478172 4.044437 2.325634 23 H 3.044666 3.137797 3.639421 4.079702 3.346118 16 17 18 19 20 16 C 0.000000 17 O 1.200004 0.000000 18 C 2.265695 3.407633 0.000000 19 O 3.407633 4.489550 1.200004 0.000000 20 C 1.483642 2.437772 2.288452 3.458079 0.000000 21 H 2.250931 2.832004 3.351659 4.498914 1.079902 22 C 2.288452 3.458079 1.483641 2.437772 1.339906 23 H 3.351660 4.498914 2.250931 2.832004 2.193910 21 22 23 21 H 0.000000 22 C 2.193910 0.000000 23 H 2.721871 1.079902 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1162919 0.7571466 0.6142289 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 788.0875475175 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= 9.31D-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 0.000207 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.704655636 A.U. after 12 cycles NFock= 12 Conv=0.74D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.73D-01 1.23D-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= 8.33D-03 2.63D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.12D-04 2.01D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.26D-07 8.94D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.05D-10 3.16D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.47D-13 1.01D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.31D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.001687994 0.000005657 0.001168337 2 6 -0.001851530 0.000072148 0.001250616 3 6 -0.001851476 -0.000072106 0.001250575 4 6 -0.001687959 -0.000005627 0.001168310 5 1 -0.000131802 -0.000014740 0.000048759 6 1 -0.000096455 0.000008306 0.000118172 7 1 -0.000131798 0.000014746 0.000048755 8 1 -0.000096450 -0.000008308 0.000118169 9 1 -0.000222720 0.000000465 0.000146532 10 1 -0.000222728 -0.000000461 0.000146538 11 6 -0.000223138 -0.000054327 0.000390627 12 1 0.000014691 -0.000002547 0.000014050 13 6 -0.000223160 0.000054341 0.000390649 14 1 0.000014687 0.000002548 0.000014053 15 8 0.000480621 -0.000000009 -0.000423696 16 6 0.001001736 0.000023161 -0.000716103 17 8 -0.000039841 -0.000045158 0.000004352 18 6 0.001001742 -0.000023184 -0.000716094 19 8 -0.000039852 0.000045141 0.000004390 20 6 0.002732014 -0.000003164 -0.002020840 21 1 0.000264691 -0.000002664 -0.000192653 22 6 0.002732027 0.000003121 -0.002020844 23 1 0.000264694 0.000002660 -0.000192654 ------------------------------------------------------------------- Cartesian Forces: Max 0.002732027 RMS 0.000814939 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 = 0.000000076 at pt 68 Maximum DWI gradient std dev = 0.003041737 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27937 NET REACTION COORDINATE UP TO THIS POINT = 6.14588 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220686 0.780028 1.543060 2 6 0 -1.808875 1.426979 0.311405 3 6 0 -1.808902 -1.426958 0.311406 4 6 0 -1.220695 -0.780017 1.543058 5 1 0 -0.209185 1.168808 1.710367 6 1 0 -1.794303 1.144687 2.406963 7 1 0 -0.209198 -1.168810 1.710356 8 1 0 -1.794309 -1.144671 2.406966 9 1 0 -1.779342 -2.514317 0.273522 10 1 0 -1.779293 2.514337 0.273520 11 6 0 -2.405700 -0.730524 -0.671760 12 1 0 -2.860213 -1.249003 -1.513128 13 6 0 -2.405685 0.730556 -0.671761 14 1 0 -2.860187 1.249042 -1.513131 15 8 0 2.000866 -0.000013 0.410751 16 6 0 1.533075 1.132807 -0.259477 17 8 0 1.795227 2.244708 0.107672 18 6 0 1.533063 -1.132825 -0.259482 19 8 0 1.795205 -2.244730 0.107662 20 6 0 0.713411 0.669800 -1.406632 21 1 0 0.242480 1.360895 -2.090073 22 6 0 0.713404 -0.669805 -1.406634 23 1 0 0.242465 -1.360892 -2.090078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510459 0.000000 3 C 2.594949 2.853938 0.000000 4 C 1.560046 2.594949 1.510459 0.000000 5 H 1.096483 2.140737 3.354726 2.202060 0.000000 6 H 1.099245 2.114537 3.317368 2.186285 1.731597 7 H 2.202060 3.354721 2.140736 1.096483 2.337618 8 H 2.186285 3.317374 2.114537 1.099245 2.889645 9 H 3.574427 3.941589 1.088419 2.220721 4.253860 10 H 2.220721 1.088419 3.941589 3.574427 2.517979 11 C 2.931118 2.444921 1.344546 2.512390 3.755885 12 H 4.018122 3.405161 2.113256 3.499749 4.823348 13 C 2.512390 1.344546 2.444921 2.931119 3.269742 14 H 3.499749 2.113256 3.405161 4.018123 4.174349 15 O 3.502711 4.069435 4.069444 3.502711 2.817706 16 C 3.310104 3.403097 4.248189 3.806741 2.630028 17 O 3.647103 3.701316 5.149018 4.506116 2.782779 18 C 3.806744 4.248183 3.403110 3.310107 3.494745 19 O 4.506121 5.149014 3.701330 3.647108 4.270654 20 C 3.528960 3.144343 3.702717 3.813582 3.288749 21 H 3.959535 3.159038 4.212766 4.463634 3.832002 22 C 3.813583 3.702709 3.144355 3.528962 3.734617 23 H 4.463636 4.212759 3.159050 3.959537 4.587674 6 7 8 9 10 6 H 0.000000 7 H 2.889652 0.000000 8 H 2.289357 1.731596 0.000000 9 H 4.235575 2.517981 2.535298 0.000000 10 H 2.535300 4.253853 4.235582 5.028654 0.000000 11 C 3.656331 3.269739 3.166049 2.113717 3.437305 12 H 4.715192 4.174346 4.063764 2.441602 4.303862 13 C 3.166044 3.755879 3.656339 3.437305 2.113717 14 H 4.063759 4.823341 4.715201 4.303862 2.441603 15 O 4.438300 2.817701 4.438296 4.542084 4.542069 16 C 4.263975 3.494738 4.834077 4.955573 3.628291 17 O 4.402444 4.270646 5.446045 5.954272 3.588510 18 C 4.834082 2.630024 4.263975 3.628310 4.955561 19 O 5.446053 2.782779 4.402446 3.588533 5.954264 20 C 4.588861 3.734609 4.911668 4.378965 3.526868 21 H 4.941514 4.587666 5.536219 4.969065 3.317313 22 C 4.911669 3.288742 4.588863 3.526886 4.378952 23 H 5.536219 3.831996 4.941518 3.317333 4.969054 11 12 13 14 15 11 C 0.000000 12 H 1.087798 0.000000 13 C 1.461080 2.198443 0.000000 14 H 2.198443 2.498046 1.087798 0.000000 15 O 4.596009 5.375070 4.596004 5.375062 0.000000 16 C 4.376749 5.152246 3.980655 4.570110 1.396894 17 O 5.206468 6.042031 4.532972 5.029039 2.274404 18 C 3.980662 4.570121 4.376746 5.152240 1.396894 19 O 4.532981 5.029050 5.206467 6.042027 2.274404 20 C 3.497113 4.057578 3.205072 3.621804 2.325740 21 H 3.660397 4.095258 3.069482 3.157834 3.346358 22 C 3.205080 3.621816 3.497108 4.057569 2.325740 23 H 3.069490 3.157847 3.660393 4.095250 3.346358 16 17 18 19 20 16 C 0.000000 17 O 1.199936 0.000000 18 C 2.265632 3.407530 0.000000 19 O 3.407530 4.489438 1.199936 0.000000 20 C 1.483977 2.437986 2.288502 3.458012 0.000000 21 H 2.251387 2.832354 3.351911 4.499058 1.080037 22 C 2.288502 3.458012 1.483977 2.437986 1.339605 23 H 3.351911 4.499058 2.251387 2.832354 2.193764 21 22 23 21 H 0.000000 22 C 2.193764 0.000000 23 H 2.721787 1.080037 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1132520 0.7519076 0.6116436 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 786.8282860932 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= 9.40D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000247 0.000000 0.000210 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.705200906 A.U. after 12 cycles NFock= 12 Conv=0.78D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.73D-01 1.23D-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= 8.40D-03 2.64D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.14D-04 2.00D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.32D-07 9.08D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.14D-10 3.17D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.58D-13 1.07D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.41D-16 2.95D-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 -0.001579057 0.000004620 0.001089378 2 6 -0.001618803 0.000052775 0.001105936 3 6 -0.001618759 -0.000052739 0.001105902 4 6 -0.001579024 -0.000004592 0.001089354 5 1 -0.000124603 -0.000012560 0.000056223 6 1 -0.000100734 0.000007419 0.000105048 7 1 -0.000124600 0.000012566 0.000056218 8 1 -0.000100729 -0.000007421 0.000105045 9 1 -0.000189911 0.000000857 0.000126156 10 1 -0.000189918 -0.000000853 0.000126160 11 6 -0.000206869 -0.000045368 0.000376160 12 1 0.000016005 -0.000001770 0.000013698 13 6 -0.000206886 0.000045382 0.000376178 14 1 0.000016003 0.000001771 0.000013700 15 8 0.000396272 -0.000000008 -0.000372424 16 6 0.000897759 0.000022108 -0.000650528 17 8 -0.000008686 -0.000043143 -0.000052825 18 6 0.000897765 -0.000022129 -0.000650521 19 8 -0.000008695 0.000043129 -0.000052793 20 6 0.002470308 0.000000357 -0.001807175 21 1 0.000246420 -0.000003030 -0.000175855 22 6 0.002470320 -0.000000396 -0.001807178 23 1 0.000246423 0.000003026 -0.000175855 ------------------------------------------------------------------- Cartesian Forces: Max 0.002470320 RMS 0.000735192 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 = 0.000000076 at pt 68 Maximum DWI gradient std dev = 0.003080327 at pt 71 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27937 NET REACTION COORDINATE UP TO THIS POINT = 6.42525 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231361 0.780035 1.550387 2 6 0 -1.819388 1.427355 0.318836 3 6 0 -1.819415 -1.427333 0.318837 4 6 0 -1.231370 -0.780024 1.550385 5 1 0 -0.218932 1.167934 1.715293 6 1 0 -1.802896 1.145381 2.415362 7 1 0 -0.218945 -1.167936 1.715282 8 1 0 -1.802902 -1.145365 2.415364 9 1 0 -1.793899 -2.514879 0.283370 10 1 0 -1.793851 2.514900 0.283368 11 6 0 -2.407146 -0.730763 -0.669327 12 1 0 -2.858952 -1.249171 -1.512195 13 6 0 -2.407131 0.730794 -0.669328 14 1 0 -2.858926 1.249211 -1.512198 15 8 0 2.002770 -0.000013 0.409012 16 6 0 1.538997 1.132777 -0.263796 17 8 0 1.795305 2.244649 0.107323 18 6 0 1.538985 -1.132795 -0.263801 19 8 0 1.795282 -2.244672 0.107314 20 6 0 0.729793 0.669665 -1.418716 21 1 0 0.261718 1.360856 -2.104222 22 6 0 0.729786 -0.669670 -1.418719 23 1 0 0.261703 -1.360853 -2.104227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510469 0.000000 3 C 2.595188 2.854688 0.000000 4 C 1.560060 2.595188 1.510469 0.000000 5 H 1.096664 2.139825 3.353662 2.201538 0.000000 6 H 1.099232 2.115468 3.318818 2.186782 1.731920 7 H 2.201538 3.353657 2.139825 1.096664 2.335870 8 H 2.186781 3.318824 2.115468 1.099232 2.889708 9 H 3.574666 3.942475 1.088423 2.220695 4.253708 10 H 2.220695 1.088423 3.942475 3.574666 2.518947 11 C 2.931230 2.445280 1.344286 2.512368 3.752298 12 H 4.018227 3.405461 2.113069 3.499789 4.819625 13 C 2.512368 1.344286 2.445280 2.931231 3.265842 14 H 3.499789 2.113069 3.405460 4.018227 4.170476 15 O 3.517217 4.080980 4.080989 3.517216 2.829564 16 C 3.330250 3.421255 4.262928 3.824264 2.647328 17 O 3.658993 3.711969 5.156975 4.515732 2.793212 18 C 3.824266 4.262922 3.421267 3.330253 3.507198 19 O 4.515737 5.156972 3.711983 3.658998 4.276510 20 C 3.560040 3.176713 3.730275 3.842307 3.312155 21 H 3.990339 3.194782 4.239850 4.490972 3.854470 22 C 3.842308 3.730268 3.176725 3.560041 3.754849 23 H 4.490974 4.239844 3.194794 3.990341 4.605921 6 7 8 9 10 6 H 0.000000 7 H 2.889715 0.000000 8 H 2.290746 1.731920 0.000000 9 H 4.235915 2.518949 2.533978 0.000000 10 H 2.533981 4.253702 4.235921 5.029778 0.000000 11 C 3.660647 3.265838 3.170540 2.113474 3.437744 12 H 4.719623 4.170473 4.068383 2.441395 4.304268 13 C 3.170535 3.752292 3.660655 3.437744 2.113474 14 H 4.068379 4.819619 4.719632 4.304268 2.441396 15 O 4.452018 2.829558 4.452013 4.555768 4.555754 16 C 4.283257 3.507190 4.851404 4.971214 3.649318 17 O 4.413897 4.276502 5.455854 5.963764 3.603618 18 C 4.851409 2.647323 4.283257 3.649337 4.971203 19 O 5.455862 2.793211 4.413899 3.603641 5.963756 20 C 4.619630 3.754840 4.940552 4.405387 3.559601 21 H 4.973500 4.605913 5.565111 4.994744 3.355259 22 C 4.940553 3.312147 4.619631 3.559619 4.405374 23 H 5.565111 3.854463 4.973503 3.355279 4.994734 11 12 13 14 15 11 C 0.000000 12 H 1.087798 0.000000 13 C 1.461557 2.198825 0.000000 14 H 2.198825 2.498382 1.087798 0.000000 15 O 4.598278 5.374735 4.598274 5.374727 0.000000 16 C 4.382839 5.155011 3.987226 4.573160 1.396770 17 O 5.207384 6.040839 4.533808 5.027486 2.274327 18 C 3.987233 4.573170 4.382836 5.155004 1.396771 19 O 4.533816 5.027497 5.207384 6.040835 2.274328 20 C 3.516129 4.070597 3.225773 3.636415 2.325840 21 H 3.681932 4.111121 3.094940 3.178266 3.346576 22 C 3.225780 3.636427 3.516125 4.070589 2.325840 23 H 3.094948 3.178280 3.681929 4.111114 3.346576 16 17 18 19 20 16 C 0.000000 17 O 1.199868 0.000000 18 C 2.265572 3.407427 0.000000 19 O 3.407427 4.489321 1.199868 0.000000 20 C 1.484293 2.438173 2.288555 3.457946 0.000000 21 H 2.251806 2.832651 3.352142 4.499170 1.080165 22 C 2.288555 3.457946 1.484293 2.438173 1.339334 23 H 3.352142 4.499171 2.251806 2.832651 2.193635 21 22 23 21 H 0.000000 22 C 2.193635 0.000000 23 H 2.721709 1.080165 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1102795 0.7466936 0.6090426 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 785.5787294914 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= -0.000245 0.000000 0.000213 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.705692659 A.U. after 12 cycles NFock= 12 Conv=0.80D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.74D-01 1.23D-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= 8.49D-03 2.64D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.16D-04 1.97D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.37D-07 9.23D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.22D-10 3.17D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.69D-13 1.12D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.51D-16 2.99D-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 -0.001465874 0.000003792 0.001009878 2 6 -0.001411784 0.000038144 0.000976443 3 6 -0.001411747 -0.000038113 0.000976414 4 6 -0.001465842 -0.000003767 0.001009856 5 1 -0.000116900 -0.000010661 0.000060999 6 1 -0.000101961 0.000006575 0.000093207 7 1 -0.000116896 0.000010666 0.000060994 8 1 -0.000101955 -0.000006577 0.000093205 9 1 -0.000161718 0.000000988 0.000108602 10 1 -0.000161723 -0.000000985 0.000108606 11 6 -0.000186849 -0.000038099 0.000357374 12 1 0.000017255 -0.000001138 0.000013225 13 6 -0.000186861 0.000038112 0.000357389 14 1 0.000017253 0.000001139 0.000013227 15 8 0.000309532 -0.000000007 -0.000319773 16 6 0.000799103 0.000020690 -0.000588510 17 8 0.000019121 -0.000040184 -0.000100240 18 6 0.000799109 -0.000020708 -0.000588504 19 8 0.000019114 0.000040171 -0.000100213 20 6 0.002226319 0.000002935 -0.001611558 21 1 0.000228485 -0.000003493 -0.000159529 22 6 0.002226330 -0.000002969 -0.001611560 23 1 0.000228487 0.000003490 -0.000159530 ------------------------------------------------------------------- Cartesian Forces: Max 0.002226330 RMS 0.000661211 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 = 0.000000074 at pt 68 Maximum DWI gradient std dev = 0.003187866 at pt 71 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27937 NET REACTION COORDINATE UP TO THIS POINT = 6.70462 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242341 0.780046 1.557925 2 6 0 -1.829564 1.427677 0.326143 3 6 0 -1.829590 -1.427655 0.326144 4 6 0 -1.242350 -0.780035 1.557923 5 1 0 -0.229109 1.167092 1.721075 6 1 0 -1.812396 1.146040 2.423587 7 1 0 -0.229121 -1.167093 1.721062 8 1 0 -1.812401 -1.146024 2.423589 9 1 0 -1.807671 -2.515350 0.292812 10 1 0 -1.807623 2.515371 0.292810 11 6 0 -2.408580 -0.730978 -0.666773 12 1 0 -2.857468 -1.249313 -1.511245 13 6 0 -2.408565 0.731010 -0.666774 14 1 0 -2.857442 1.249353 -1.511248 15 8 0 2.004383 -0.000013 0.407392 16 6 0 1.544843 1.132748 -0.268124 17 8 0 1.795537 2.244591 0.106684 18 6 0 1.544831 -1.132767 -0.268129 19 8 0 1.795515 -2.244614 0.106674 20 6 0 0.746180 0.669542 -1.430700 21 1 0 0.281431 1.360819 -2.118569 22 6 0 0.746173 -0.669547 -1.430702 23 1 0 0.281416 -1.360817 -2.118574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510478 0.000000 3 C 2.595398 2.855332 0.000000 4 C 1.560081 2.595399 1.510478 0.000000 5 H 1.096842 2.138971 3.352624 2.201040 0.000000 6 H 1.099220 2.116338 3.320161 2.187256 1.732272 7 H 2.201041 3.352618 2.138970 1.096842 2.334185 8 H 2.187256 3.320168 2.116339 1.099220 2.889783 9 H 3.574876 3.943228 1.088425 2.220678 4.253489 10 H 2.220679 1.088425 3.943228 3.574876 2.519822 11 C 2.931312 2.445595 1.344050 2.512324 3.748944 12 H 4.018301 3.405710 2.112898 3.499803 4.816137 13 C 2.512323 1.344050 2.445595 2.931312 3.262211 14 H 3.499803 2.112898 3.405710 4.018301 4.166871 15 O 3.531775 4.091949 4.091957 3.531774 2.841897 16 C 3.350709 3.439005 4.277338 3.842087 2.665519 17 O 3.671471 3.722482 5.164795 4.525839 2.804720 18 C 3.842090 4.277332 3.439017 3.350711 3.520389 19 O 4.525844 5.164792 3.722495 3.671476 4.283121 20 C 3.591421 3.208694 3.757569 3.871355 3.336529 21 H 4.021913 3.230694 4.267156 4.519044 3.878278 22 C 3.871357 3.757562 3.208705 3.591422 3.775992 23 H 4.519046 4.267150 3.230706 4.021915 4.625349 6 7 8 9 10 6 H 0.000000 7 H 2.889790 0.000000 8 H 2.292063 1.732272 0.000000 9 H 4.236272 2.519825 2.532842 0.000000 10 H 2.532845 4.253483 4.236278 5.030720 0.000000 11 C 3.664554 3.262207 3.174591 2.113261 3.438129 12 H 4.723642 4.166867 4.072561 2.441217 4.304606 13 C 3.174586 3.748938 3.664561 3.438129 2.113261 14 H 4.072557 4.816130 4.723651 4.304606 2.441218 15 O 4.466126 2.841891 4.466121 4.568567 4.568553 16 C 4.303085 3.520380 4.869210 4.986242 3.669512 17 O 4.426290 4.283112 5.466401 5.972838 3.618112 18 C 4.869216 2.665514 4.303084 3.669531 4.986232 19 O 5.466410 2.804719 4.426291 3.618134 5.972830 20 C 4.650687 3.775982 4.969724 4.431272 3.591585 21 H 5.006139 4.625340 5.594604 5.020337 3.392917 22 C 4.969726 3.336521 4.650688 3.591602 4.431260 23 H 5.594605 3.878271 5.006142 3.392936 5.020327 11 12 13 14 15 11 C 0.000000 12 H 1.087799 0.000000 13 C 1.461988 2.199165 0.000000 14 H 2.199165 2.498666 1.087799 0.000000 15 O 4.600259 5.373966 4.600254 5.373959 0.000000 16 C 4.388844 5.157510 3.993714 4.575922 1.396656 17 O 5.208345 6.039497 4.534716 5.025776 2.274267 18 C 3.993721 4.575932 4.388841 5.157504 1.396656 19 O 4.534724 5.025787 5.208344 6.039493 2.274267 20 C 3.535187 4.083475 3.246502 3.650857 2.325932 21 H 3.703982 4.127265 3.120969 3.199029 3.346775 22 C 3.246510 3.650869 3.535183 4.083467 2.325932 23 H 3.120978 3.199043 3.703980 4.127258 3.346775 16 17 18 19 20 16 C 0.000000 17 O 1.199802 0.000000 18 C 2.265515 3.407328 0.000000 19 O 3.407328 4.489205 1.199802 0.000000 20 C 1.484589 2.438336 2.288609 3.457879 0.000000 21 H 2.252192 2.832900 3.352354 4.499255 1.080287 22 C 2.288609 3.457879 1.484589 2.438336 1.339089 23 H 3.352354 4.499256 2.252192 2.832900 2.193520 21 22 23 21 H 0.000000 22 C 2.193520 0.000000 23 H 2.721635 1.080287 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1073723 0.7415168 0.6064326 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 784.3408639931 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= -0.000242 0.000000 0.000217 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.706134848 A.U. after 12 cycles NFock= 12 Conv=0.82D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.74D-01 1.23D-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= 8.58D-03 2.64D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-04 1.95D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.42D-07 9.37D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.30D-10 3.14D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.79D-13 1.17D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.60D-16 3.03D-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 -0.001350341 0.000003192 0.000930536 2 6 -0.001227693 0.000027254 0.000860821 3 6 -0.001227664 -0.000027227 0.000860797 4 6 -0.001350309 -0.000003169 0.000930515 5 1 -0.000108973 -0.000009062 0.000063585 6 1 -0.000100673 0.000005777 0.000082480 7 1 -0.000108969 0.000009067 0.000063581 8 1 -0.000100667 -0.000005779 0.000082478 9 1 -0.000137532 0.000000976 0.000093495 10 1 -0.000137536 -0.000000974 0.000093498 11 6 -0.000164417 -0.000032329 0.000335532 12 1 0.000018367 -0.000000624 0.000012691 13 6 -0.000164424 0.000032341 0.000335544 14 1 0.000018366 0.000000625 0.000012692 15 8 0.000223162 -0.000000006 -0.000267997 16 6 0.000706018 0.000019029 -0.000530171 17 8 0.000042827 -0.000036557 -0.000137992 18 6 0.000706024 -0.000019046 -0.000530166 19 8 0.000042823 0.000036546 -0.000137970 20 6 0.001999743 0.000004782 -0.001433210 21 1 0.000211055 -0.000004040 -0.000143762 22 6 0.001999753 -0.000004813 -0.001433213 23 1 0.000211058 0.000004037 -0.000143763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001999753 RMS 0.000592740 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 = 0.000000071 at pt 68 Maximum DWI gradient std dev = 0.003367116 at pt 71 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27937 NET REACTION COORDINATE UP TO THIS POINT = 6.98399 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253585 0.780059 1.565658 2 6 0 -1.839411 1.427956 0.333339 3 6 0 -1.839438 -1.427935 0.333339 4 6 0 -1.253594 -0.780048 1.565656 5 1 0 -0.239666 1.166281 1.727659 6 1 0 -1.822720 1.146661 2.431653 7 1 0 -0.239677 -1.166282 1.727646 8 1 0 -1.822724 -1.146646 2.431655 9 1 0 -1.820719 -2.515747 0.301891 10 1 0 -1.820672 2.515768 0.301889 11 6 0 -2.409971 -0.731175 -0.664113 12 1 0 -2.855737 -1.249434 -1.510285 13 6 0 -2.409956 0.731206 -0.664114 14 1 0 -2.855711 1.249473 -1.510287 15 8 0 2.005631 -0.000013 0.405924 16 6 0 1.550589 1.132722 -0.272455 17 8 0 1.795931 2.244537 0.105752 18 6 0 1.550577 -1.132741 -0.272460 19 8 0 1.795908 -2.244560 0.105743 20 6 0 0.762569 0.669429 -1.442589 21 1 0 0.301605 1.360785 -2.133101 22 6 0 0.762562 -0.669435 -1.442592 23 1 0 0.301590 -1.360783 -2.133106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510488 0.000000 3 C 2.595586 2.855891 0.000000 4 C 1.560107 2.595587 1.510488 0.000000 5 H 1.097016 2.138174 3.351619 2.200566 0.000000 6 H 1.099208 2.117151 3.321407 2.187707 1.732644 7 H 2.200567 3.351614 2.138174 1.097016 2.332563 8 H 2.187707 3.321413 2.117152 1.099208 2.889865 9 H 3.575065 3.943873 1.088428 2.220672 4.253220 10 H 2.220672 1.088428 3.943873 3.575065 2.520618 11 C 2.931371 2.445873 1.343835 2.512263 3.745816 12 H 4.018352 3.405919 2.112741 3.499799 4.812877 13 C 2.512263 1.343835 2.445873 2.931371 3.258838 14 H 3.499799 2.112741 3.405919 4.018353 4.163521 15 O 3.546264 4.102282 4.102290 3.546263 2.854573 16 C 3.371413 3.456335 4.291413 3.860153 2.684510 17 O 3.684504 3.732870 5.172499 4.536412 2.817245 18 C 3.860156 4.291408 3.456347 3.371415 3.534253 19 O 4.536417 5.172497 3.732883 3.684509 4.290456 20 C 3.623075 3.240306 3.784613 3.900697 3.361816 21 H 4.054217 3.266770 4.294688 4.547814 3.903367 22 C 3.900699 3.784606 3.240317 3.623075 3.798000 23 H 4.547816 4.294683 3.266782 4.054219 4.645914 6 7 8 9 10 6 H 0.000000 7 H 2.889871 0.000000 8 H 2.293307 1.732644 0.000000 9 H 4.236641 2.520621 2.531865 0.000000 10 H 2.531868 4.253213 4.236648 5.031515 0.000000 11 C 3.668092 3.258835 3.178247 2.113073 3.438469 12 H 4.727290 4.163518 4.076343 2.441063 4.304890 13 C 3.178242 3.745809 3.668100 3.438469 2.113073 14 H 4.076338 4.812870 4.727299 4.304890 2.441064 15 O 4.480482 2.854565 4.480476 4.580469 4.580456 16 C 4.323379 3.534243 4.887430 5.000692 3.688914 17 O 4.439570 4.290446 5.477647 5.981550 3.632059 18 C 4.887436 2.684504 4.323378 3.688933 5.000682 19 O 5.477656 2.817244 4.439571 3.632081 5.981543 20 C 4.682011 3.797990 4.999164 4.456673 3.622887 21 H 5.039403 4.645904 5.624676 5.045884 3.430339 22 C 4.999166 3.361808 4.682011 3.622904 4.456661 23 H 5.624678 3.903359 5.039406 3.430357 5.045875 11 12 13 14 15 11 C 0.000000 12 H 1.087799 0.000000 13 C 1.462381 2.199468 0.000000 14 H 2.199468 2.498907 1.087799 0.000000 15 O 4.601860 5.372691 4.601856 5.372683 0.000000 16 C 4.394717 5.159709 4.000066 4.578355 1.396549 17 O 5.209334 6.037998 4.535676 5.023894 2.274221 18 C 4.000073 4.578365 4.394715 5.159703 1.396550 19 O 4.535684 5.023905 5.209334 6.037995 2.274221 20 C 3.554254 4.096187 3.267224 3.665103 2.326018 21 H 3.726508 4.143663 3.147516 3.220082 3.346958 22 C 3.267232 3.665114 3.554250 4.096179 2.326018 23 H 3.147524 3.220096 3.726505 4.143657 3.346958 16 17 18 19 20 16 C 0.000000 17 O 1.199736 0.000000 18 C 2.265463 3.407235 0.000000 19 O 3.407234 4.489097 1.199736 0.000000 20 C 1.484867 2.438476 2.288662 3.457810 0.000000 21 H 2.252549 2.833107 3.352549 4.499319 1.080401 22 C 2.288663 3.457811 1.484867 2.438476 1.338863 23 H 3.352550 4.499320 2.252549 2.833107 2.193416 21 22 23 21 H 0.000000 22 C 2.193416 0.000000 23 H 2.721568 1.080401 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1045283 0.7363893 0.6038206 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 783.1167180212 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= -0.000237 0.000000 0.000220 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.706531237 A.U. after 12 cycles NFock= 12 Conv=0.83D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.75D-01 1.22D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 8.69D-03 2.65D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.20D-04 1.97D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.47D-07 9.52D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.37D-10 3.10D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.88D-13 1.22D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.68D-16 3.04D-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 -0.001234328 0.000002787 0.000852222 2 6 -0.001064088 0.000019088 0.000757912 3 6 -0.001064065 -0.000019065 0.000757893 4 6 -0.001234295 -0.000002766 0.000852202 5 1 -0.000101053 -0.000007748 0.000064477 6 1 -0.000097398 0.000005010 0.000072721 7 1 -0.000101048 0.000007753 0.000064472 8 1 -0.000097391 -0.000005012 0.000072719 9 1 -0.000116744 0.000000900 0.000080483 10 1 -0.000116747 -0.000000898 0.000080485 11 6 -0.000140838 -0.000027789 0.000312080 12 1 0.000019262 -0.000000202 0.000012179 13 6 -0.000140841 0.000027800 0.000312088 14 1 0.000019261 0.000000203 0.000012180 15 8 0.000139595 -0.000000005 -0.000219074 16 6 0.000618813 0.000017248 -0.000475725 17 8 0.000061613 -0.000032545 -0.000166433 18 6 0.000618819 -0.000017263 -0.000475721 19 8 0.000061611 0.000032535 -0.000166416 20 6 0.001790687 0.000006261 -0.001271749 21 1 0.000194238 -0.000004644 -0.000128622 22 6 0.001790695 -0.000006289 -0.001271751 23 1 0.000194240 0.000004642 -0.000128623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001790695 RMS 0.000529665 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 = 0.000000071 at pt 68 Maximum DWI gradient std dev = 0.003629821 at pt 71 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27937 NET REACTION COORDINATE UP TO THIS POINT = 7.26336 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265048 0.780075 1.573569 2 6 0 -1.848936 1.428201 0.340437 3 6 0 -1.848962 -1.428179 0.340437 4 6 0 -1.265056 -0.780063 1.573566 5 1 0 -0.250554 1.165504 1.735000 6 1 0 -1.833785 1.147244 2.439572 7 1 0 -0.250565 -1.165505 1.734987 8 1 0 -1.833789 -1.147228 2.439574 9 1 0 -1.833091 -2.516086 0.310649 10 1 0 -1.833044 2.516107 0.310648 11 6 0 -2.411288 -0.731354 -0.661358 12 1 0 -2.853740 -1.249537 -1.509314 13 6 0 -2.411273 0.731386 -0.661359 14 1 0 -2.853714 1.249577 -1.509316 15 8 0 2.006441 -0.000013 0.404635 16 6 0 1.556209 1.132698 -0.276785 17 8 0 1.796483 2.244489 0.104531 18 6 0 1.556198 -1.132717 -0.276790 19 8 0 1.796460 -2.244512 0.104522 20 6 0 0.778961 0.669325 -1.454400 21 1 0 0.322225 1.360755 -2.147811 22 6 0 0.778954 -0.669331 -1.454403 23 1 0 0.322210 -1.360754 -2.147816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510499 0.000000 3 C 2.595757 2.856379 0.000000 4 C 1.560138 2.595757 1.510499 0.000000 5 H 1.097184 2.137438 3.350657 2.200116 0.000000 6 H 1.099198 2.117908 3.322559 2.188134 1.733025 7 H 2.200116 3.350652 2.137437 1.097184 2.331009 8 H 2.188134 3.322565 2.117909 1.099198 2.889946 9 H 3.575236 3.944431 1.088431 2.220675 4.252917 10 H 2.220675 1.088431 3.944431 3.575236 2.521345 11 C 2.931412 2.446121 1.343640 2.512191 3.742909 12 H 4.018387 3.406096 2.112599 3.499782 4.809842 13 C 2.512191 1.343640 2.446121 2.931413 3.255718 14 H 3.499782 2.112599 3.406096 4.018388 4.160421 15 O 3.560560 4.111916 4.111923 3.560558 2.867461 16 C 3.392292 3.473226 4.305142 3.878401 2.704210 17 O 3.698047 3.743135 5.180097 4.547417 2.830724 18 C 3.878405 4.305137 3.473238 3.392294 3.548728 19 O 4.547423 5.180095 3.743148 3.698051 4.298481 20 C 3.654974 3.271571 3.811423 3.930307 3.387974 21 H 4.087211 3.303008 4.322451 4.577249 3.929684 22 C 3.930310 3.811416 3.271581 3.654974 3.820837 23 H 4.577253 4.322447 3.303020 4.087212 4.667580 6 7 8 9 10 6 H 0.000000 7 H 2.889953 0.000000 8 H 2.294472 1.733024 0.000000 9 H 4.237015 2.521348 2.531026 0.000000 10 H 2.531029 4.252910 4.237022 5.032193 0.000000 11 C 3.671294 3.255714 3.181546 2.112907 3.438774 12 H 4.730599 4.160417 4.079765 2.440929 4.305132 13 C 3.181540 3.742903 3.671303 3.438774 2.112907 14 H 4.079761 4.809834 4.730609 4.305132 2.440930 15 O 4.494942 2.867453 4.494936 4.591455 4.591442 16 C 4.344061 3.548718 4.905992 5.014585 3.707551 17 O 4.453674 4.298471 5.489540 5.989938 3.645507 18 C 4.905999 2.704203 4.344059 3.707569 5.014575 19 O 5.489549 2.830722 4.453673 3.645529 5.989932 20 C 4.713583 3.820826 5.028853 4.481635 3.653569 21 H 5.073268 4.667568 5.655305 5.071420 3.467569 22 C 5.028856 3.387965 4.713583 3.653586 4.481624 23 H 5.655307 3.929676 5.073270 3.467588 5.071412 11 12 13 14 15 11 C 0.000000 12 H 1.087800 0.000000 13 C 1.462740 2.199741 0.000000 14 H 2.199741 2.499114 1.087800 0.000000 15 O 4.602991 5.370836 4.602987 5.370828 0.000000 16 C 4.400411 5.161573 4.006229 4.580417 1.396452 17 O 5.210332 6.036331 4.536659 5.021821 2.274189 18 C 4.006236 4.580428 4.400409 5.161567 1.396452 19 O 4.536668 5.021833 5.210332 6.036327 2.274189 20 C 3.573304 4.108718 3.287911 3.679135 2.326098 21 H 3.749474 4.160295 3.174533 3.241392 3.347126 22 C 3.287919 3.679147 3.573301 4.108711 2.326098 23 H 3.174541 3.241406 3.749472 4.160289 3.347126 16 17 18 19 20 16 C 0.000000 17 O 1.199671 0.000000 18 C 2.265415 3.407149 0.000000 19 O 3.407149 4.489001 1.199671 0.000000 20 C 1.485129 2.438598 2.288716 3.457743 0.000000 21 H 2.252879 2.833278 3.352732 4.499369 1.080510 22 C 2.288716 3.457743 1.485129 2.438597 1.338656 23 H 3.352732 4.499369 2.252879 2.833278 2.193323 21 22 23 21 H 0.000000 22 C 2.193323 0.000000 23 H 2.721509 1.080510 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1017454 0.7313245 0.6012151 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 781.9085248444 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= -0.000231 0.000000 0.000224 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.706885534 A.U. after 12 cycles NFock= 12 Conv=0.83D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.75D-01 1.21D-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= 8.81D-03 2.65D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.22D-04 1.99D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.52D-07 9.66D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.44D-10 3.04D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.97D-13 1.27D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.75D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 396 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001120075 0.000002533 0.000776317 2 6 -0.000919037 0.000012779 0.000666755 3 6 -0.000919021 -0.000012759 0.000666741 4 6 -0.001120041 -0.000002515 0.000776298 5 1 -0.000093271 -0.000006691 0.000064047 6 1 -0.000092650 0.000004266 0.000063849 7 1 -0.000093266 0.000006696 0.000064041 8 1 -0.000092643 -0.000004268 0.000063848 9 1 -0.000098846 0.000000804 0.000069294 10 1 -0.000098848 -0.000000802 0.000069296 11 6 -0.000117012 -0.000024173 0.000288384 12 1 0.000019906 0.000000154 0.000011761 13 6 -0.000117012 0.000024183 0.000288390 14 1 0.000019907 -0.000000154 0.000011762 15 8 0.000060904 -0.000000004 -0.000174746 16 6 0.000537940 0.000015456 -0.000425578 17 8 0.000074620 -0.000028441 -0.000186142 18 6 0.000537945 -0.000015469 -0.000425576 19 8 0.000074621 0.000028433 -0.000186128 20 6 0.001599733 0.000007648 -0.001127060 21 1 0.000178202 -0.000005285 -0.000114245 22 6 0.001599741 -0.000007673 -0.001127062 23 1 0.000178204 0.000005282 -0.000114245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599741 RMS 0.000472054 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 = 0.000000074 at pt 45 Maximum DWI gradient std dev = 0.004000136 at pt 72 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27937 NET REACTION COORDINATE UP TO THIS POINT = 7.54273 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276681 0.780092 1.581643 2 6 0 -1.858134 1.428416 0.347451 3 6 0 -1.858160 -1.428394 0.347451 4 6 0 -1.276689 -0.780080 1.581640 5 1 0 -0.261724 1.164762 1.743057 6 1 0 -1.845508 1.147784 2.447352 7 1 0 -0.261734 -1.164761 1.743043 8 1 0 -1.845511 -1.147769 2.447354 9 1 0 -1.844817 -2.516376 0.319123 10 1 0 -1.844771 2.516398 0.319122 11 6 0 -2.412499 -0.731519 -0.658513 12 1 0 -2.851461 -1.249628 -1.508328 13 6 0 -2.412484 0.731551 -0.658514 14 1 0 -2.851435 1.249667 -1.508330 15 8 0 2.006739 -0.000013 0.403545 16 6 0 1.561676 1.132678 -0.281112 17 8 0 1.797175 2.244449 0.103029 18 6 0 1.561665 -1.132697 -0.281117 19 8 0 1.797153 -2.244472 0.103020 20 6 0 0.795362 0.669229 -1.466152 21 1 0 0.343279 1.360731 -2.162693 22 6 0 0.795355 -0.669235 -1.466154 23 1 0 0.343265 -1.360730 -2.162699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510510 0.000000 3 C 2.595911 2.856810 0.000000 4 C 1.560172 2.595911 1.510510 0.000000 5 H 1.097344 2.136763 3.349743 2.199686 0.000000 6 H 1.099189 2.118608 3.323618 2.188532 1.733405 7 H 2.199686 3.349737 2.136763 1.097344 2.329523 8 H 2.188532 3.323625 2.118608 1.099189 2.890020 9 H 3.575393 3.944917 1.088433 2.220686 4.252594 10 H 2.220686 1.088433 3.944917 3.575393 2.522013 11 C 2.931441 2.446345 1.343462 2.512112 3.740221 12 H 4.018409 3.406249 2.112468 3.499755 4.807028 13 C 2.512112 1.343462 2.446345 2.931442 3.252843 14 H 3.499755 2.112468 3.406249 4.018409 4.157563 15 O 3.574538 4.120777 4.120784 3.574536 2.880437 16 C 3.413274 3.489649 4.318502 3.896768 2.724533 17 O 3.712039 3.753257 5.187581 4.558805 2.845081 18 C 3.896773 4.318497 3.489661 3.413276 3.563754 19 O 4.558811 5.187579 3.753271 3.712043 4.307153 20 C 3.687099 3.302508 3.838014 3.960167 3.414968 21 H 4.120857 3.339405 4.350446 4.607320 3.957186 22 C 3.960170 3.838008 3.302518 3.687099 3.844477 23 H 4.607324 4.350442 3.339417 4.120859 4.690315 6 7 8 9 10 6 H 0.000000 7 H 2.890028 0.000000 8 H 2.295554 1.733405 0.000000 9 H 4.237385 2.522016 2.530307 0.000000 10 H 2.530310 4.252587 4.237393 5.032775 0.000000 11 C 3.674188 3.252839 3.184517 2.112759 3.439048 12 H 4.733596 4.157560 4.082858 2.440812 4.305340 13 C 3.184512 3.740215 3.674197 3.439048 2.112759 14 H 4.082853 4.807020 4.733606 4.305339 2.440812 15 O 4.509368 2.880428 4.509361 4.601489 4.601476 16 C 4.365049 3.563742 4.924824 5.027930 3.725432 17 O 4.468520 4.307142 5.502015 5.998022 3.658473 18 C 4.924832 2.724525 4.365046 3.725450 5.027920 19 O 5.502025 2.845078 4.468519 3.658494 5.998016 20 C 4.745389 3.844464 5.058777 4.506199 3.683685 21 H 5.107706 4.690302 5.686468 5.096974 3.504645 22 C 5.058780 3.414957 4.745389 3.683701 4.506189 23 H 5.686470 3.957177 5.107708 3.504663 5.096965 11 12 13 14 15 11 C 0.000000 12 H 1.087800 0.000000 13 C 1.463071 2.199990 0.000000 14 H 2.199990 2.499295 1.087800 0.000000 15 O 4.603557 5.368324 4.603552 5.368317 0.000000 16 C 4.405874 5.163063 4.012142 4.582063 1.396362 17 O 5.211304 6.034473 4.537625 5.019527 2.274167 18 C 4.012150 4.582073 4.405872 5.163057 1.396362 19 O 4.537634 5.019538 5.211304 6.034470 2.274167 20 C 3.592317 4.121056 3.308540 3.692941 2.326174 21 H 3.772848 4.177144 3.201977 3.262932 3.347283 22 C 3.308548 3.692953 3.592314 4.121048 2.326174 23 H 3.201986 3.262946 3.772846 4.177137 3.347283 16 17 18 19 20 16 C 0.000000 17 O 1.199608 0.000000 18 C 2.265375 3.407074 0.000000 19 O 3.407073 4.488921 1.199608 0.000000 20 C 1.485376 2.438704 2.288769 3.457678 0.000000 21 H 2.253186 2.833420 3.352906 4.499410 1.080613 22 C 2.288770 3.457678 1.485376 2.438704 1.338465 23 H 3.352906 4.499410 2.253186 2.833420 2.193240 21 22 23 21 H 0.000000 22 C 2.193240 0.000000 23 H 2.721461 1.080613 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0990213 0.7263373 0.5986264 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 780.7189144613 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= -0.000222 0.000000 0.000228 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.707201513 A.U. after 12 cycles NFock= 12 Conv=0.83D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D-01 1.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 8.93D-03 2.65D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.24D-04 2.00D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.56D-07 9.81D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.51D-10 2.97D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.05D-13 1.31D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.82D-16 3.03D-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 -0.001010141 0.000002374 0.000704511 2 6 -0.000791060 0.000007770 0.000586523 3 6 -0.000791051 -0.000007753 0.000586514 4 6 -0.001010105 -0.000002357 0.000704492 5 1 -0.000085661 -0.000005847 0.000062519 6 1 -0.000086933 0.000003555 0.000055849 7 1 -0.000085656 0.000005852 0.000062513 8 1 -0.000086925 -0.000003557 0.000055849 9 1 -0.000083463 0.000000722 0.000059729 10 1 -0.000083464 -0.000000721 0.000059730 11 6 -0.000093299 -0.000021223 0.000265442 12 1 0.000020355 0.000000466 0.000011461 13 6 -0.000093295 0.000021232 0.000265445 14 1 0.000020356 -0.000000466 0.000011462 15 8 -0.000011181 -0.000000003 -0.000136425 16 6 0.000463888 0.000013730 -0.000380198 17 8 0.000081101 -0.000024529 -0.000197916 18 6 0.000463893 -0.000013741 -0.000380196 19 8 0.000081104 0.000024521 -0.000197906 20 6 0.001427540 0.000009011 -0.000998863 21 1 0.000163226 -0.000005963 -0.000100834 22 6 0.001427547 -0.000009034 -0.000998865 23 1 0.000163227 0.000005961 -0.000100834 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427547 RMS 0.000420054 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 = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004510773 at pt 72 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27937 NET REACTION COORDINATE UP TO THIS POINT = 7.82210 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288432 0.780109 1.589867 2 6 0 -1.866994 1.428606 0.354395 3 6 0 -1.867020 -1.428584 0.354395 4 6 0 -1.288439 -0.780097 1.589864 5 1 0 -0.273119 1.164052 1.751789 6 1 0 -1.857804 1.148283 2.455005 7 1 0 -0.273129 -1.164051 1.751774 8 1 0 -1.857805 -1.148268 2.455007 9 1 0 -1.855919 -2.516626 0.327348 10 1 0 -1.855872 2.516648 0.327347 11 6 0 -2.413565 -0.731672 -0.655583 12 1 0 -2.848872 -1.249707 -1.507321 13 6 0 -2.413550 0.731704 -0.655584 14 1 0 -2.848845 1.249747 -1.507323 15 8 0 2.006458 -0.000013 0.402662 16 6 0 1.566958 1.132662 -0.285438 17 8 0 1.797975 2.244419 0.101263 18 6 0 1.566946 -1.132681 -0.285443 19 8 0 1.797952 -2.244442 0.101254 20 6 0 0.811778 0.669141 -1.477869 21 1 0 0.364761 1.360713 -2.177752 22 6 0 0.811771 -0.669147 -1.477871 23 1 0 0.364747 -1.360712 -2.177757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510521 0.000000 3 C 2.596051 2.857190 0.000000 4 C 1.560206 2.596051 1.510521 0.000000 5 H 1.097492 2.136149 3.348879 2.199275 0.000000 6 H 1.099181 2.119251 3.324588 2.188902 1.733778 7 H 2.199275 3.348872 2.136149 1.097492 2.328103 8 H 2.188902 3.324595 2.119252 1.099181 2.890081 9 H 3.575537 3.945341 1.088435 2.220702 4.252256 10 H 2.220702 1.088435 3.945341 3.575537 2.522629 11 C 2.931460 2.446548 1.343300 2.512029 3.737742 12 H 4.018421 3.406381 2.112349 3.499720 4.804428 13 C 2.512028 1.343300 2.446548 2.931460 3.250202 14 H 3.499720 2.112349 3.406381 4.018421 4.154939 15 O 3.588084 4.128791 4.128799 3.588081 2.893383 16 C 3.434285 3.505566 4.331463 3.915188 2.745389 17 O 3.726399 3.763194 5.194922 4.570512 2.860220 18 C 3.915193 4.331458 3.505578 3.434286 3.579265 19 O 4.570519 5.194920 3.763207 3.726403 4.316414 20 C 3.719435 3.333137 3.864401 3.990262 3.442764 21 H 4.155129 3.375960 4.378675 4.638003 3.985832 22 C 3.990265 3.864396 3.333147 3.719435 3.868890 23 H 4.638007 4.378671 3.375972 4.155131 4.714090 6 7 8 9 10 6 H 0.000000 7 H 2.890089 0.000000 8 H 2.296551 1.733777 0.000000 9 H 4.237746 2.522632 2.529692 0.000000 10 H 2.529695 4.252248 4.237754 5.033275 0.000000 11 C 3.676800 3.250197 3.187192 2.112625 3.439296 12 H 4.736306 4.154935 4.085651 2.440707 4.305519 13 C 3.187186 3.737735 3.676809 3.439296 2.112625 14 H 4.085646 4.804420 4.736317 4.305518 2.440707 15 O 4.523628 2.893372 4.523620 4.610528 4.610515 16 C 4.386258 3.579252 4.943853 5.040724 3.742551 17 O 4.484008 4.316402 5.514994 6.005798 3.670943 18 C 4.943861 2.745380 4.386254 3.742569 5.040714 19 O 5.515004 2.860216 4.484006 3.670964 6.005791 20 C 4.777419 3.868876 5.088925 4.530400 3.713280 21 H 5.142699 4.714075 5.718150 5.122568 3.541598 22 C 5.088929 3.442753 4.777418 3.713296 4.530389 23 H 5.718153 3.985822 5.142701 3.541616 5.122560 11 12 13 14 15 11 C 0.000000 12 H 1.087801 0.000000 13 C 1.463376 2.200216 0.000000 14 H 2.200216 2.499454 1.087801 0.000000 15 O 4.603456 5.365072 4.603452 5.365064 0.000000 16 C 4.411044 5.164129 4.017738 4.583234 1.396279 17 O 5.212197 6.032383 4.538510 5.016958 2.274155 18 C 4.017746 4.583244 4.411042 5.164124 1.396279 19 O 4.538518 5.016969 5.212197 6.032380 2.274155 20 C 3.611269 4.133183 3.329085 3.706499 2.326247 21 H 3.796599 4.194187 3.229808 3.284669 3.347429 22 C 3.329093 3.706511 3.611266 4.133175 2.326247 23 H 3.229817 3.284684 3.796597 4.194181 3.347429 16 17 18 19 20 16 C 0.000000 17 O 1.199546 0.000000 18 C 2.265343 3.407010 0.000000 19 O 3.407010 4.488860 1.199546 0.000000 20 C 1.485611 2.438800 2.288825 3.457619 0.000000 21 H 2.253472 2.833540 3.353073 4.499450 1.080710 22 C 2.288825 3.457619 1.485611 2.438800 1.338288 23 H 3.353073 4.499450 2.253472 2.833540 2.193168 21 22 23 21 H 0.000000 22 C 2.193168 0.000000 23 H 2.721426 1.080710 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0963537 0.7214450 0.5960670 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 779.5510547940 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= -0.000211 0.000000 0.000232 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.707483013 A.U. after 12 cycles NFock= 12 Conv=0.83D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D-01 1.17D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 9.06D-03 2.65D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.26D-04 2.02D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.61D-07 9.95D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.57D-10 2.88D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.13D-13 1.35D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.88D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000906775 0.000002225 0.000638146 2 6 -0.000678669 0.000003761 0.000516308 3 6 -0.000678667 -0.000003746 0.000516302 4 6 -0.000906736 -0.000002209 0.000638127 5 1 -0.000078202 -0.000005144 0.000060048 6 1 -0.000080700 0.000002902 0.000048727 7 1 -0.000078196 0.000005148 0.000060040 8 1 -0.000080691 -0.000002905 0.000048728 9 1 -0.000070314 0.000000645 0.000051624 10 1 -0.000070314 -0.000000643 0.000051624 11 6 -0.000069669 -0.000018789 0.000243709 12 1 0.000020730 0.000000745 0.000011243 13 6 -0.000069662 0.000018797 0.000243709 14 1 0.000020732 -0.000000745 0.000011243 15 8 -0.000075328 -0.000000003 -0.000104970 16 6 0.000396934 0.000012120 -0.000339814 17 8 0.000080672 -0.000021042 -0.000202733 18 6 0.000396940 -0.000012130 -0.000339813 19 8 0.000080678 0.000021035 -0.000202727 20 6 0.001274021 0.000010281 -0.000886194 21 1 0.000149593 -0.000006702 -0.000088566 22 6 0.001274027 -0.000010301 -0.000886196 23 1 0.000149595 0.000006700 -0.000088566 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274027 RMS 0.000373640 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 = 0.000000082 at pt 37 Maximum DWI gradient std dev = 0.005188900 at pt 96 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27937 NET REACTION COORDINATE UP TO THIS POINT = 8.10147 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300251 0.780126 1.598234 2 6 0 -1.875500 1.428774 0.361282 3 6 0 -1.875526 -1.428751 0.361282 4 6 0 -1.300258 -0.780114 1.598231 5 1 0 -0.284685 1.163372 1.761146 6 1 0 -1.870583 1.148742 2.462541 7 1 0 -0.284694 -1.163370 1.761129 8 1 0 -1.870583 -1.148728 2.462543 9 1 0 -1.866408 -2.516842 0.335356 10 1 0 -1.866361 2.516864 0.335355 11 6 0 -2.414434 -0.731813 -0.652576 12 1 0 -2.845928 -1.249778 -1.506295 13 6 0 -2.414419 0.731845 -0.652577 14 1 0 -2.845901 1.249818 -1.506297 15 8 0 2.005541 -0.000013 0.401985 16 6 0 1.572022 1.132651 -0.289765 17 8 0 1.798828 2.244399 0.099258 18 6 0 1.572011 -1.132669 -0.289770 19 8 0 1.798805 -2.244421 0.099249 20 6 0 0.828220 0.669059 -1.489576 21 1 0 0.386675 1.360702 -2.192995 22 6 0 0.828213 -0.669066 -1.489578 23 1 0 0.386661 -1.360702 -2.193001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510532 0.000000 3 C 2.596176 2.857525 0.000000 4 C 1.560241 2.596176 1.510532 0.000000 5 H 1.097630 2.135591 3.348058 2.198879 0.000000 6 H 1.099174 2.119843 3.325476 2.189244 1.734140 7 H 2.198879 3.348051 2.135591 1.097630 2.326742 8 H 2.189244 3.325484 2.119844 1.099174 2.890128 9 H 3.575667 3.945711 1.088438 2.220721 4.251905 10 H 2.220721 1.088438 3.945711 3.575667 2.523196 11 C 2.931469 2.446730 1.343150 2.511942 3.735453 12 H 4.018424 3.406496 2.112239 3.499680 4.802023 13 C 2.511942 1.343150 2.446731 2.931469 3.247775 14 H 3.499680 2.112239 3.406496 4.018424 4.152527 15 O 3.601096 4.135888 4.135895 3.601093 2.906186 16 C 3.455252 3.520932 4.343987 3.933597 2.766684 17 O 3.741031 3.772875 5.202073 4.582459 2.876024 18 C 3.933603 4.343983 3.520943 3.455252 3.595188 19 O 4.582466 5.202071 3.772889 3.741034 4.326186 20 C 3.751972 3.363471 3.890594 4.020581 3.471324 21 H 4.190013 3.412682 4.407146 4.669286 4.015581 22 C 4.020585 3.890588 3.363482 3.751971 3.894044 23 H 4.669291 4.407142 3.412694 4.190014 4.738874 6 7 8 9 10 6 H 0.000000 7 H 2.890136 0.000000 8 H 2.297470 1.734140 0.000000 9 H 4.238094 2.523200 2.529166 0.000000 10 H 2.529169 4.251897 4.238103 5.033706 0.000000 11 C 3.679160 3.247770 3.189602 2.112503 3.439519 12 H 4.738761 4.152523 4.088176 2.440612 4.305673 13 C 3.189596 3.735445 3.679169 3.439519 2.112503 14 H 4.088171 4.802014 4.738772 4.305673 2.440612 15 O 4.537606 2.906174 4.537597 4.618534 4.618521 16 C 4.407605 3.595173 4.963005 5.052957 3.758896 17 O 4.500017 4.326172 5.528382 6.013244 3.682878 18 C 4.963014 2.766673 4.407600 3.758914 5.052947 19 O 5.528392 2.876019 4.500013 3.682899 6.013238 20 C 4.809663 3.894028 5.119290 4.554268 3.742395 21 H 5.178239 4.738858 5.750347 5.148231 3.578468 22 C 5.119294 3.471311 4.809661 3.742411 4.554257 23 H 5.750350 4.015570 5.178240 3.578487 5.148224 11 12 13 14 15 11 C 0.000000 12 H 1.087801 0.000000 13 C 1.463657 2.200424 0.000000 14 H 2.200424 2.499597 1.087801 0.000000 15 O 4.602587 5.360988 4.602582 5.360980 0.000000 16 C 4.415845 5.164706 4.022933 4.583855 1.396203 17 O 5.212932 6.029994 4.539221 5.014031 2.274150 18 C 4.022941 4.583866 4.415842 5.164700 1.396203 19 O 4.539230 5.014043 5.212932 6.029991 2.274150 20 C 3.630125 4.145066 3.349509 3.719775 2.326316 21 H 3.820696 4.211399 3.257987 3.306569 3.347566 22 C 3.349517 3.719787 3.630122 4.145058 2.326316 23 H 3.257996 3.306584 3.820694 4.211393 3.347566 16 17 18 19 20 16 C 0.000000 17 O 1.199485 0.000000 18 C 2.265320 3.406960 0.000000 19 O 3.406960 4.488820 1.199485 0.000000 20 C 1.485835 2.438887 2.288883 3.457567 0.000000 21 H 2.253739 2.833641 3.353236 4.499490 1.080801 22 C 2.288883 3.457567 1.485835 2.438887 1.338124 23 H 3.353236 4.499490 2.253739 2.833641 2.193105 21 22 23 21 H 0.000000 22 C 2.193105 0.000000 23 H 2.721404 1.080801 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0937401 0.7166676 0.5935518 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 778.4086539739 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= -0.000196 0.000000 0.000235 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.707733751 A.U. after 12 cycles NFock= 12 Conv=0.85D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.77D-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= 9.20D-03 2.64D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.28D-04 2.03D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.66D-07 1.01D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.63D-10 2.77D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.20D-13 1.39D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.93D-16 3.17D-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 -0.000811002 0.000002026 0.000577570 2 6 -0.000580084 0.000000642 0.000454938 3 6 -0.000580089 -0.000000629 0.000454936 4 6 -0.000810961 -0.000002011 0.000577551 5 1 -0.000070864 -0.000004498 0.000056769 6 1 -0.000074279 0.000002334 0.000042448 7 1 -0.000070857 0.000004503 0.000056761 8 1 -0.000074269 -0.000002337 0.000042449 9 1 -0.000059124 0.000000564 0.000044788 10 1 -0.000059123 -0.000000563 0.000044788 11 6 -0.000046043 -0.000016839 0.000223147 12 1 0.000021150 0.000000997 0.000011051 13 6 -0.000046031 0.000016845 0.000223144 14 1 0.000021153 -0.000000997 0.000011051 15 8 -0.000130706 -0.000000002 -0.000080527 16 6 0.000336823 0.000010652 -0.000304138 17 8 0.000073527 -0.000018137 -0.000201642 18 6 0.000336830 -0.000010661 -0.000304139 19 8 0.000073536 0.000018130 -0.000201638 20 6 0.001137799 0.000011319 -0.000787219 21 1 0.000137403 -0.000007534 -0.000077433 22 6 0.001137806 -0.000011338 -0.000787221 23 1 0.000137404 0.000007533 -0.000077433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137806 RMS 0.000332414 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 37 Maximum DWI gradient std dev = 0.006059116 at pt 96 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27937 NET REACTION COORDINATE UP TO THIS POINT = 8.38084 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312091 0.780143 1.606735 2 6 0 -1.883632 1.428922 0.368122 3 6 0 -1.883658 -1.428899 0.368123 4 6 0 -1.312097 -0.780130 1.606731 5 1 0 -0.296364 1.162716 1.771072 6 1 0 -1.883759 1.149169 2.469976 7 1 0 -0.296371 -1.162713 1.771054 8 1 0 -1.883757 -1.149155 2.469978 9 1 0 -1.876297 -2.517028 0.343180 10 1 0 -1.876250 2.517051 0.343179 11 6 0 -2.415043 -0.731942 -0.649504 12 1 0 -2.842566 -1.249842 -1.505258 13 6 0 -2.415028 0.731975 -0.649505 14 1 0 -2.842539 1.249881 -1.505261 15 8 0 2.003942 -0.000013 0.401503 16 6 0 1.576835 1.132643 -0.294095 17 8 0 1.799664 2.244388 0.097046 18 6 0 1.576824 -1.132662 -0.294100 19 8 0 1.799641 -2.244411 0.097036 20 6 0 0.844696 0.668983 -1.501294 21 1 0 0.409037 1.360696 -2.208438 22 6 0 0.844690 -0.668990 -1.501297 23 1 0 0.409023 -1.360696 -2.208443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510541 0.000000 3 C 2.596289 2.857821 0.000000 4 C 1.560273 2.596289 1.510541 0.000000 5 H 1.097757 2.135077 3.347273 2.198493 0.000000 6 H 1.099168 2.120389 3.326293 2.189562 1.734495 7 H 2.198494 3.347265 2.135077 1.097757 2.325429 8 H 2.189562 3.326301 2.120390 1.099168 2.890162 9 H 3.575785 3.946036 1.088440 2.220743 4.251539 10 H 2.220743 1.088440 3.946036 3.575785 2.523716 11 C 2.931470 2.446895 1.343013 2.511854 3.733326 12 H 4.018419 3.406594 2.112137 3.499635 4.799784 13 C 2.511854 1.343013 2.446895 2.931471 3.245531 14 H 3.499635 2.112137 3.406594 4.018419 4.150297 15 O 3.613488 4.142004 4.142011 3.613485 2.918743 16 C 3.476105 3.535695 4.356035 3.951933 2.788314 17 O 3.755822 3.782213 5.208971 4.594553 2.892354 18 C 3.951939 4.356031 3.535707 3.476104 3.611444 19 O 4.594561 5.208970 3.782227 3.755824 4.336375 20 C 3.784697 3.393523 3.916599 4.051112 3.500596 21 H 4.225502 3.449586 4.435871 4.701165 4.046392 22 C 4.051117 3.916593 3.393534 3.784696 3.919892 23 H 4.701171 4.435868 3.449598 4.225502 4.764632 6 7 8 9 10 6 H 0.000000 7 H 2.890171 0.000000 8 H 2.298324 1.734495 0.000000 9 H 4.238433 2.523720 2.528716 0.000000 10 H 2.528720 4.251530 4.238443 5.034079 0.000000 11 C 3.681304 3.245526 3.191787 2.112392 3.439720 12 H 4.740997 4.150292 4.090472 2.440525 4.305806 13 C 3.191780 3.733317 3.681314 3.439720 2.112392 14 H 4.090466 4.799773 4.741009 4.305806 2.440525 15 O 4.551199 2.918729 4.551188 4.625475 4.625462 16 C 4.429003 3.611427 4.982208 5.064616 3.774453 17 O 4.516404 4.336359 5.542070 6.020329 3.694221 18 C 4.982218 2.788301 4.428997 3.774471 5.064607 19 O 5.542081 2.892348 4.516399 3.694242 6.020322 20 C 4.842110 3.919874 5.149863 4.577833 3.771072 21 H 5.214328 4.764614 5.783064 5.173997 3.615306 22 C 5.149868 3.500581 4.842108 3.771088 4.577822 23 H 5.783068 4.046379 5.214328 3.615324 5.173989 11 12 13 14 15 11 C 0.000000 12 H 1.087801 0.000000 13 C 1.463917 2.200613 0.000000 14 H 2.200613 2.499723 1.087801 0.000000 15 O 4.600844 5.355973 4.600839 5.355965 0.000000 16 C 4.420190 5.164713 4.027632 4.583834 1.396133 17 O 5.213409 6.027215 4.539643 5.010637 2.274151 18 C 4.027640 4.583846 4.420188 5.164707 1.396133 19 O 4.539653 5.010650 5.213409 6.027212 2.274151 20 C 3.648841 4.156659 3.369765 3.732715 2.326380 21 H 3.845106 4.228746 3.286473 3.328586 3.347692 22 C 3.369773 3.732729 3.648837 4.156650 2.326380 23 H 3.286483 3.328602 3.845104 4.228740 3.347692 16 17 18 19 20 16 C 0.000000 17 O 1.199425 0.000000 18 C 2.265306 3.406923 0.000000 19 O 3.406923 4.488800 1.199425 0.000000 20 C 1.486048 2.438966 2.288942 3.457521 0.000000 21 H 2.253989 2.833727 3.353394 4.499533 1.080888 22 C 2.288942 3.457521 1.486047 2.438966 1.337973 23 H 3.353394 4.499533 2.253989 2.833727 2.193050 21 22 23 21 H 0.000000 22 C 2.193050 0.000000 23 H 2.721392 1.080888 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0911784 0.7120268 0.5910972 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 777.2958661820 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= -0.000177 0.000000 0.000238 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.707957037 A.U. after 12 cycles NFock= 12 Conv=0.87D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.77D-01 1.09D-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= 9.33D-03 2.64D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.30D-04 2.04D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.70D-07 1.02D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.69D-10 2.76D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.27D-13 1.42D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.98D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000722180 0.000001801 0.000521931 2 6 -0.000493186 -0.000001693 0.000400889 3 6 -0.000493196 0.000001704 0.000400890 4 6 -0.000722135 -0.000001786 0.000521911 5 1 -0.000063703 -0.000003849 0.000052884 6 1 -0.000067800 0.000001860 0.000036902 7 1 -0.000063696 0.000003854 0.000052875 8 1 -0.000067789 -0.000001863 0.000036904 9 1 -0.000049586 0.000000474 0.000038990 10 1 -0.000049584 -0.000000473 0.000038989 11 6 -0.000022617 -0.000015388 0.000203471 12 1 0.000021650 0.000001223 0.000010850 13 6 -0.000022600 0.000015394 0.000203465 14 1 0.000021654 -0.000001223 0.000010849 15 8 -0.000177049 -0.000000002 -0.000062531 16 6 0.000282784 0.000009370 -0.000272386 17 8 0.000060427 -0.000015886 -0.000195620 18 6 0.000282791 -0.000009378 -0.000272387 19 8 0.000060439 0.000015880 -0.000195619 20 6 0.001016184 0.000012051 -0.000699399 21 1 0.000126500 -0.000008480 -0.000067228 22 6 0.001016191 -0.000012068 -0.000699401 23 1 0.000126502 0.000008478 -0.000067228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016191 RMS 0.000295571 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 = 0.000000066 at pt 43 Maximum DWI gradient std dev = 0.007183000 at pt 47 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27937 NET REACTION COORDINATE UP TO THIS POINT = 8.66021 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323901 0.780158 1.615361 2 6 0 -1.891366 1.429054 0.374926 3 6 0 -1.891392 -1.429031 0.374927 4 6 0 -1.323907 -0.780145 1.615357 5 1 0 -0.308095 1.162080 1.781508 6 1 0 -1.897239 1.149569 2.477322 7 1 0 -0.308101 -1.162076 1.781488 8 1 0 -1.897235 -1.149556 2.477325 9 1 0 -1.885594 -2.517191 0.350849 10 1 0 -1.885547 2.517214 0.350848 11 6 0 -2.415324 -0.732063 -0.646381 12 1 0 -2.838715 -1.249898 -1.504225 13 6 0 -2.415309 0.732095 -0.646382 14 1 0 -2.838687 1.249938 -1.504228 15 8 0 2.001621 -0.000013 0.401202 16 6 0 1.581360 1.132640 -0.298430 17 8 0 1.800398 2.244388 0.094662 18 6 0 1.581349 -1.132660 -0.298434 19 8 0 1.800376 -2.244411 0.094653 20 6 0 0.861220 0.668913 -1.513044 21 1 0 0.431872 1.360693 -2.224096 22 6 0 0.861214 -0.668920 -1.513047 23 1 0 0.431859 -1.360693 -2.224102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510550 0.000000 3 C 2.596390 2.858085 0.000000 4 C 1.560302 2.596390 1.510550 0.000000 5 H 1.097876 2.134594 3.346514 2.198117 0.000000 6 H 1.099162 2.120899 3.327053 2.189861 1.734847 7 H 2.198117 3.346505 2.134594 1.097876 2.324156 8 H 2.189860 3.327063 2.120900 1.099162 2.890188 9 H 3.575891 3.946323 1.088441 2.220766 4.251156 10 H 2.220766 1.088441 3.946323 3.575891 2.524189 11 C 2.931466 2.447044 1.342884 2.511765 3.731331 12 H 4.018409 3.406680 2.112042 3.499587 4.797679 13 C 2.511765 1.342884 2.447044 2.931466 3.243437 14 H 3.499587 2.112042 3.406680 4.018409 4.148214 15 O 3.625183 4.147080 4.147088 3.625178 2.930955 16 C 3.496767 3.549802 4.367560 3.970126 2.810168 17 O 3.770642 3.791100 5.215542 4.606690 2.909052 18 C 3.970134 4.367555 3.549814 3.496766 3.627946 19 O 4.606699 5.215540 3.791114 3.770644 4.346874 20 C 3.817598 3.423299 3.942420 4.081843 3.530522 21 H 4.261596 3.486693 4.464867 4.733641 4.078218 22 C 4.081849 3.942415 3.423310 3.817596 3.946383 23 H 4.733647 4.464864 3.486706 4.261596 4.791328 6 7 8 9 10 6 H 0.000000 7 H 2.890199 0.000000 8 H 2.299126 1.734846 0.000000 9 H 4.238768 2.524193 2.528331 0.000000 10 H 2.528335 4.251145 4.238778 5.034405 0.000000 11 C 3.683269 3.243431 3.193784 2.112289 3.439902 12 H 4.743052 4.148208 4.092578 2.440445 4.305921 13 C 3.193776 3.731321 3.683280 3.439902 2.112289 14 H 4.092571 4.797667 4.743065 4.305921 2.440445 15 O 4.564310 2.930938 4.564298 4.631324 4.631311 16 C 4.450364 3.627925 5.001385 5.075688 3.789201 17 O 4.533014 4.346855 5.555936 6.027007 3.704896 18 C 5.001397 2.810154 4.450356 3.789221 5.075678 19 O 5.555949 2.909044 4.533007 3.704919 6.027000 20 C 4.874746 3.946362 5.180632 4.601124 3.799348 21 H 5.250968 4.791308 5.816309 5.199902 3.652165 22 C 5.180638 3.530504 4.874743 3.799365 4.601114 23 H 5.816314 4.078203 5.250968 3.652185 5.199894 11 12 13 14 15 11 C 0.000000 12 H 1.087801 0.000000 13 C 1.464158 2.200787 0.000000 14 H 2.200787 2.499836 1.087801 0.000000 15 O 4.598123 5.349928 4.598118 5.349919 0.000000 16 C 4.423988 5.164058 4.031733 4.583070 1.396069 17 O 5.213513 6.023940 4.539643 5.006645 2.274158 18 C 4.031741 4.583082 4.423986 5.164052 1.396069 19 O 4.539653 5.006659 5.213513 6.023936 2.274158 20 C 3.667367 4.167906 3.389799 3.745262 2.326438 21 H 3.869798 4.246192 3.315231 3.350677 3.347809 22 C 3.389808 3.745276 3.667363 4.167897 2.326438 23 H 3.315242 3.350695 3.869797 4.246185 3.347809 16 17 18 19 20 16 C 0.000000 17 O 1.199367 0.000000 18 C 2.265300 3.406899 0.000000 19 O 3.406899 4.488799 1.199367 0.000000 20 C 1.486248 2.439036 2.289001 3.457479 0.000000 21 H 2.254223 2.833800 3.353547 4.499575 1.080970 22 C 2.289001 3.457479 1.486248 2.439036 1.337832 23 H 3.353547 4.499575 2.254223 2.833800 2.193001 21 22 23 21 H 0.000000 22 C 2.193001 0.000000 23 H 2.721386 1.080970 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0886675 0.7075461 0.5887209 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 776.2172112003 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= -0.000153 0.000000 0.000239 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.708155546 A.U. after 12 cycles NFock= 12 Conv=0.88D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.78D-01 1.08D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 9.47D-03 2.64D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-04 2.05D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.75D-07 1.04D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.74D-10 2.78D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.33D-13 1.45D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.01D-16 3.24D-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 -0.000638503 0.000001649 0.000469692 2 6 -0.000415743 -0.000003458 0.000352451 3 6 -0.000415759 0.000003468 0.000352456 4 6 -0.000638453 -0.000001634 0.000469670 5 1 -0.000056856 -0.000003201 0.000048669 6 1 -0.000061236 0.000001466 0.000031922 7 1 -0.000056847 0.000003207 0.000048659 8 1 -0.000061224 -0.000001470 0.000031925 9 1 -0.000041363 0.000000374 0.000033973 10 1 -0.000041360 -0.000000373 0.000033972 11 6 0.000000065 -0.000014398 0.000184418 12 1 0.000022152 0.000001428 0.000010648 13 6 0.000000086 0.000014403 0.000184410 14 1 0.000022156 -0.000001429 0.000010647 15 8 -0.000214547 -0.000000002 -0.000050009 16 6 0.000233775 0.000008306 -0.000243558 17 8 0.000042537 -0.000014282 -0.000185498 18 6 0.000233783 -0.000008314 -0.000243560 19 8 0.000042552 0.000014276 -0.000185499 20 6 0.000905862 0.000012616 -0.000620088 21 1 0.000116527 -0.000009539 -0.000057604 22 6 0.000905868 -0.000012632 -0.000620090 23 1 0.000116528 0.000009538 -0.000057604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905868 RMS 0.000262120 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 = 0.000000052 at pt 47 Maximum DWI gradient std dev = 0.008591314 at pt 144 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27936 NET REACTION COORDINATE UP TO THIS POINT = 8.93957 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335626 0.780171 1.624102 2 6 0 -1.898671 1.429173 0.381699 3 6 0 -1.898698 -1.429150 0.381700 4 6 0 -1.335630 -0.780158 1.624098 5 1 0 -0.319817 1.161465 1.792398 6 1 0 -1.910934 1.149949 2.484586 7 1 0 -0.319821 -1.161459 1.792375 8 1 0 -1.910926 -1.149937 2.484589 9 1 0 -1.894299 -2.517335 0.358389 10 1 0 -1.894251 2.517358 0.358388 11 6 0 -2.415205 -0.732174 -0.643221 12 1 0 -2.834301 -1.249949 -1.503209 13 6 0 -2.415190 0.732207 -0.643222 14 1 0 -2.834272 1.249989 -1.503212 15 8 0 1.998539 -0.000013 0.401067 16 6 0 1.585557 1.132641 -0.302768 17 8 0 1.800936 2.244397 0.092147 18 6 0 1.585547 -1.132660 -0.302773 19 8 0 1.800914 -2.244420 0.092138 20 6 0 0.877806 0.668846 -1.524845 21 1 0 0.455212 1.360691 -2.239988 22 6 0 0.877800 -0.668854 -1.524848 23 1 0 0.455199 -1.360691 -2.239993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510559 0.000000 3 C 2.596481 2.858324 0.000000 4 C 1.560330 2.596481 1.510559 0.000000 5 H 1.097988 2.134132 3.345777 2.197750 0.000000 6 H 1.099158 2.121379 3.327767 2.190143 1.735198 7 H 2.197750 3.345766 2.134131 1.097988 2.322924 8 H 2.190143 3.327778 2.121380 1.099157 2.890214 9 H 3.575988 3.946580 1.088443 2.220791 4.250758 10 H 2.220791 1.088443 3.946580 3.575988 2.524613 11 C 2.931456 2.447181 1.342765 2.511676 3.729445 12 H 4.018394 3.406755 2.111954 3.499538 4.795683 13 C 2.511676 1.342765 2.447181 2.931456 3.241465 14 H 3.499538 2.111954 3.406755 4.018394 4.146247 15 O 3.636091 4.151047 4.151055 3.636085 2.942720 16 C 3.517155 3.563183 4.378505 3.988101 2.832137 17 O 3.785348 3.799410 5.221693 4.618750 2.925950 18 C 3.988110 4.378501 3.563196 3.517153 3.644607 19 O 4.618760 5.221691 3.799425 3.785349 4.357572 20 C 3.850655 3.452801 3.968057 4.112755 3.561049 21 H 4.298290 3.524018 4.494146 4.766708 4.111021 22 C 4.112762 3.968051 3.452812 3.850652 3.973471 23 H 4.766716 4.494143 3.524031 4.298289 4.818931 6 7 8 9 10 6 H 0.000000 7 H 2.890226 0.000000 8 H 2.299886 1.735198 0.000000 9 H 4.239099 2.524618 2.527999 0.000000 10 H 2.528004 4.250747 4.239111 5.034693 0.000000 11 C 3.685085 3.241458 3.195625 2.112194 3.440069 12 H 4.744957 4.146241 4.094527 2.440373 4.306023 13 C 3.195616 3.729434 3.685098 3.440069 2.112194 14 H 4.094520 4.795669 4.744973 4.306023 2.440373 15 O 4.576837 2.942700 4.576823 4.636045 4.636031 16 C 4.471588 3.644583 5.020450 5.086144 3.803108 17 O 4.549677 4.357550 5.569847 6.033219 3.714807 18 C 5.020463 2.832119 4.471578 3.803128 5.086134 19 O 5.569862 2.925940 4.549667 3.714831 6.033213 20 C 4.907552 3.973446 5.211579 4.624163 3.827252 21 H 5.288162 4.818907 5.850084 5.225978 3.689094 22 C 5.211587 3.561028 4.907547 3.827270 4.624152 23 H 5.850090 4.111003 5.288161 3.689114 5.225970 11 12 13 14 15 11 C 0.000000 12 H 1.087801 0.000000 13 C 1.464381 2.200948 0.000000 14 H 2.200948 2.499938 1.087801 0.000000 15 O 4.594315 5.342747 4.594310 5.342737 0.000000 16 C 4.427138 5.162649 4.035125 4.581455 1.396010 17 O 5.213117 6.020053 4.539075 5.001917 2.274171 18 C 4.035134 4.581469 4.427135 5.162642 1.396010 19 O 4.539086 5.001932 5.213117 6.020048 2.274171 20 C 3.685653 4.178754 3.409559 3.757355 2.326489 21 H 3.894746 4.263705 3.344228 3.372803 3.347915 22 C 3.409568 3.757371 3.685650 4.178744 2.326489 23 H 3.344240 3.372822 3.894744 4.263698 3.347915 16 17 18 19 20 16 C 0.000000 17 O 1.199311 0.000000 18 C 2.265302 3.406886 0.000000 19 O 3.406886 4.488817 1.199311 0.000000 20 C 1.486435 2.439097 2.289057 3.457439 0.000000 21 H 2.254441 2.833860 3.353693 4.499616 1.081047 22 C 2.289057 3.457439 1.486435 2.439097 1.337700 23 H 3.353693 4.499616 2.254441 2.833860 2.192956 21 22 23 21 H 0.000000 22 C 2.192956 0.000000 23 H 2.721382 1.081047 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0862069 0.7032512 0.5864424 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 775.1776942928 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= -0.000124 0.000000 0.000240 Rot= 1.000000 0.000000 0.000096 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.708331299 A.U. after 12 cycles NFock= 12 Conv=0.90D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.78D-01 1.08D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 9.61D-03 2.63D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.34D-04 2.06D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.80D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.80D-10 2.89D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.39D-13 1.48D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.04D-16 3.25D-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 -0.000558220 0.000001647 0.000419549 2 6 -0.000345819 -0.000004943 0.000308179 3 6 -0.000345843 0.000004953 0.000308188 4 6 -0.000558163 -0.000001633 0.000419525 5 1 -0.000050586 -0.000002622 0.000044495 6 1 -0.000054523 0.000001122 0.000027332 7 1 -0.000050574 0.000002628 0.000044484 8 1 -0.000054509 -0.000001127 0.000027337 9 1 -0.000034134 0.000000278 0.000029512 10 1 -0.000034130 -0.000000277 0.000029510 11 6 0.000021331 -0.000013738 0.000165918 12 1 0.000022527 0.000001619 0.000010478 13 6 0.000021357 0.000013742 0.000165907 14 1 0.000022533 -0.000001620 0.000010477 15 8 -0.000243673 -0.000000002 -0.000042001 16 6 0.000188895 0.000007501 -0.000216799 17 8 0.000021138 -0.000013302 -0.000172045 18 6 0.000188904 -0.000007508 -0.000216802 19 8 0.000021155 0.000013296 -0.000172049 20 6 0.000804102 0.000013335 -0.000547370 21 1 0.000107059 -0.000010687 -0.000048226 22 6 0.000804110 -0.000013348 -0.000547373 23 1 0.000107061 0.000010686 -0.000048226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804110 RMS 0.000231260 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 = 0.000000038 at pt 47 Maximum DWI gradient std dev = 0.010433516 at pt 144 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27936 NET REACTION COORDINATE UP TO THIS POINT = 9.21893 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347197 0.780184 1.632947 2 6 0 -1.905496 1.429281 0.388444 3 6 0 -1.905524 -1.429258 0.388445 4 6 0 -1.347200 -0.780171 1.632942 5 1 0 -0.331461 1.160875 1.803714 6 1 0 -1.924758 1.150307 2.491766 7 1 0 -0.331462 -1.160867 1.803688 8 1 0 -1.924746 -1.150297 2.491770 9 1 0 -1.902381 -2.517463 0.365815 10 1 0 -1.902331 2.517486 0.365813 11 6 0 -2.414613 -0.732279 -0.640033 12 1 0 -2.829252 -1.249995 -1.502214 13 6 0 -2.414597 0.732311 -0.640035 14 1 0 -2.829222 1.250035 -1.502218 15 8 0 1.994642 -0.000013 0.401081 16 6 0 1.589378 1.132645 -0.307112 17 8 0 1.801167 2.244413 0.089541 18 6 0 1.589367 -1.132664 -0.307117 19 8 0 1.801145 -2.244436 0.089531 20 6 0 0.894465 0.668783 -1.536719 21 1 0 0.479078 1.360688 -2.256125 22 6 0 0.894459 -0.668791 -1.536722 23 1 0 0.479066 -1.360689 -2.256130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510567 0.000000 3 C 2.596565 2.858540 0.000000 4 C 1.560355 2.596565 1.510567 0.000000 5 H 1.098092 2.133686 3.345063 2.197395 0.000000 6 H 1.099154 2.121830 3.328436 2.190410 1.735547 7 H 2.197396 3.345051 2.133685 1.098092 2.321742 8 H 2.190410 3.328449 2.121831 1.099154 2.890241 9 H 3.576077 3.946811 1.088445 2.220815 4.250354 10 H 2.220815 1.088445 3.946811 3.576077 2.524992 11 C 2.931443 2.447306 1.342654 2.511589 3.727660 12 H 4.018376 3.406822 2.111871 3.499488 4.793789 13 C 2.511589 1.342654 2.447306 2.931443 3.239603 14 H 3.499488 2.111871 3.406822 4.018376 4.144387 15 O 3.646106 4.153809 4.153817 3.646099 2.953946 16 C 3.537164 3.575743 4.388790 4.005766 2.854120 17 O 3.799772 3.806985 5.227309 4.630595 2.942881 18 C 4.005776 4.388786 3.575756 3.537160 3.661353 19 O 4.630607 5.227308 3.807001 3.799772 4.368361 20 C 3.883844 3.482011 3.993491 4.143825 3.592150 21 H 4.335567 3.561551 4.523701 4.800355 4.144778 22 C 4.143833 3.993485 3.482023 3.883840 4.001134 23 H 4.800364 4.523698 3.561565 4.335566 4.847429 6 7 8 9 10 6 H 0.000000 7 H 2.890254 0.000000 8 H 2.300604 1.735547 0.000000 9 H 4.239423 2.524998 2.527712 0.000000 10 H 2.527718 4.250341 4.239437 5.034949 0.000000 11 C 3.686768 3.239595 3.197327 2.112107 3.440223 12 H 4.746729 4.144380 4.096337 2.440307 4.306115 13 C 3.197318 3.727647 3.686783 3.440223 2.112107 14 H 4.096328 4.793773 4.746747 4.306115 2.440307 15 O 4.588671 2.953921 4.588653 4.639568 4.639553 16 C 4.492570 3.661325 5.039308 5.095929 3.816103 17 O 4.566210 4.368334 5.583654 6.038879 3.723815 18 C 5.039324 2.854098 4.492557 3.816125 5.095919 19 O 5.583670 2.942868 4.566198 3.723840 6.038872 20 C 4.940504 4.001105 5.242684 4.646951 3.854790 21 H 5.325895 4.847401 5.884379 5.252235 3.726104 22 C 5.242693 3.592125 4.940498 3.854809 4.646939 23 H 5.884386 4.144757 5.325893 3.726126 5.252226 11 12 13 14 15 11 C 0.000000 12 H 1.087801 0.000000 13 C 1.464590 2.201097 0.000000 14 H 2.201097 2.500030 1.087801 0.000000 15 O 4.589299 5.334318 4.589293 5.334307 0.000000 16 C 4.429528 5.160381 4.037687 4.578873 1.395955 17 O 5.212080 6.015426 4.537775 4.996297 2.274190 18 C 4.037697 4.578888 4.429525 5.160373 1.395955 19 O 4.537786 4.996313 5.212080 6.015421 2.274190 20 C 3.703649 4.189149 3.428990 3.768937 2.326532 21 H 3.919912 4.281250 3.373420 3.394918 3.348012 22 C 3.429000 3.768954 3.703645 4.189138 2.326532 23 H 3.373432 3.394939 3.919910 4.281241 3.348012 16 17 18 19 20 16 C 0.000000 17 O 1.199257 0.000000 18 C 2.265309 3.406883 0.000000 19 O 3.406882 4.488849 1.199257 0.000000 20 C 1.486609 2.439148 2.289110 3.457399 0.000000 21 H 2.254644 2.833908 3.353830 4.499654 1.081121 22 C 2.289110 3.457399 1.486609 2.439148 1.337574 23 H 3.353830 4.499654 2.254644 2.833908 2.192912 21 22 23 21 H 0.000000 22 C 2.192912 0.000000 23 H 2.721377 1.081121 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0837970 0.6991723 0.5842844 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 774.1832567251 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= -0.000089 0.000000 0.000240 Rot= 1.000000 0.000000 0.000099 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.708485925 A.U. after 12 cycles NFock= 12 Conv=0.93D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.79D-01 1.16D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 9.74D-03 2.63D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.37D-04 2.08D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.85D-07 1.06D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.85D-10 2.99D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.44D-13 1.50D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.04D-16 3.31D-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 -0.000481077 0.000001828 0.000371373 2 6 -0.000282206 -0.000006388 0.000267373 3 6 -0.000282241 0.000006397 0.000267386 4 6 -0.000481008 -0.000001812 0.000371345 5 1 -0.000045025 -0.000002209 0.000040617 6 1 -0.000047728 0.000000791 0.000023005 7 1 -0.000045009 0.000002216 0.000040602 8 1 -0.000047712 -0.000000797 0.000023012 9 1 -0.000027659 0.000000204 0.000025470 10 1 -0.000027653 -0.000000202 0.000025468 11 6 0.000040760 -0.000013237 0.000148148 12 1 0.000022708 0.000001803 0.000010370 13 6 0.000040794 0.000013240 0.000148132 14 1 0.000022716 -0.000001805 0.000010370 15 8 -0.000265208 -0.000000002 -0.000037839 16 6 0.000147665 0.000007000 -0.000191737 17 8 -0.000002597 -0.000012951 -0.000156159 18 6 0.000147676 -0.000007006 -0.000191742 19 8 -0.000002577 0.000012945 -0.000156166 20 6 0.000709762 0.000014521 -0.000480526 21 1 0.000097921 -0.000011885 -0.000038986 22 6 0.000709771 -0.000014533 -0.000480530 23 1 0.000097923 0.000011884 -0.000038986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709771 RMS 0.000202735 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 = 0.000000036 at pt 63 Maximum DWI gradient std dev = 0.012819474 at pt 192 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27935 NET REACTION COORDINATE UP TO THIS POINT = 9.49827 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.358532 0.780195 1.641886 2 6 0 -1.911763 1.429379 0.395158 3 6 0 -1.911791 -1.429355 0.395159 4 6 0 -1.358533 -0.780182 1.641880 5 1 0 -0.342954 1.160316 1.815457 6 1 0 -1.938632 1.150641 2.498850 7 1 0 -0.342952 -1.160306 1.815426 8 1 0 -1.938613 -1.150632 2.498856 9 1 0 -1.909768 -2.517577 0.373131 10 1 0 -1.909716 2.517600 0.373128 11 6 0 -2.413461 -0.732376 -0.636825 12 1 0 -2.823486 -1.250038 -1.501242 13 6 0 -2.413443 0.732409 -0.636827 14 1 0 -2.823453 1.250078 -1.501247 15 8 0 1.989869 -0.000013 0.401230 16 6 0 1.592756 1.132651 -0.311459 17 8 0 1.800963 2.244434 0.086886 18 6 0 1.592746 -1.132671 -0.311464 19 8 0 1.800942 -2.244458 0.086876 20 6 0 0.911204 0.668723 -1.548693 21 1 0 0.503480 1.360686 -2.272518 22 6 0 0.911198 -0.668731 -1.548696 23 1 0 0.503468 -1.360687 -2.272524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510574 0.000000 3 C 2.596639 2.858734 0.000000 4 C 1.560377 2.596639 1.510574 0.000000 5 H 1.098188 2.133261 3.344382 2.197057 0.000000 6 H 1.099152 2.122248 3.329056 2.190659 1.735888 7 H 2.197058 3.344367 2.133260 1.098188 2.320622 8 H 2.190659 3.329072 2.122250 1.099151 2.890267 9 H 3.576157 3.947017 1.088446 2.220839 4.249954 10 H 2.220839 1.088446 3.947017 3.576157 2.525327 11 C 2.931428 2.447422 1.342551 2.511505 3.725986 12 H 4.018357 3.406882 2.111796 3.499438 4.792008 13 C 2.511504 1.342551 2.447422 2.931428 3.237859 14 H 3.499438 2.111796 3.406882 4.018357 4.142639 15 O 3.655097 4.155229 4.155238 3.655088 2.964535 16 C 3.556667 3.587340 4.398299 4.023005 2.876024 17 O 3.813716 3.813618 5.232237 4.642060 2.959671 18 C 4.023017 4.398294 3.587355 3.556662 3.678113 19 O 4.642074 5.232235 3.813636 3.813715 4.379129 20 C 3.917131 3.510882 4.018681 4.175019 3.623822 21 H 4.373398 3.599252 4.553500 4.834554 4.179490 22 C 4.175030 4.018674 3.510896 3.917126 4.029372 23 H 4.834565 4.553497 3.599267 4.373396 4.876831 6 7 8 9 10 6 H 0.000000 7 H 2.890283 0.000000 8 H 2.301273 1.735887 0.000000 9 H 4.239733 2.525334 2.527464 0.000000 10 H 2.527471 4.249937 4.239750 5.035177 0.000000 11 C 3.688316 3.237849 3.198892 2.112027 3.440365 12 H 4.748364 4.142630 4.098007 2.440247 4.306197 13 C 3.198880 3.725969 3.688335 3.440365 2.112027 14 H 4.097997 4.791989 4.748386 4.306197 2.440248 15 O 4.599688 2.964504 4.599666 4.641776 4.641759 16 C 4.513188 3.678078 5.057847 5.104948 3.828061 17 O 4.582415 4.379096 5.597187 6.043857 3.731715 18 C 5.057866 2.875996 4.513171 3.828085 5.104937 19 O 5.597207 2.959654 4.582398 3.731743 6.043849 20 C 4.973572 4.029336 5.273913 4.669454 3.881923 21 H 5.364139 4.876795 5.919167 5.278650 3.763164 22 C 5.273924 3.623790 4.973563 3.881945 4.669440 23 H 5.919175 4.179463 5.364135 3.763189 5.278640 11 12 13 14 15 11 C 0.000000 12 H 1.087801 0.000000 13 C 1.464785 2.201237 0.000000 14 H 2.201237 2.500116 1.087801 0.000000 15 O 4.582927 5.324504 4.582921 5.324491 0.000000 16 C 4.431023 5.157129 4.039269 4.575181 1.395905 17 O 5.210233 6.009910 4.535549 4.989603 2.274213 18 C 4.039280 4.575199 4.431019 5.157119 1.395905 19 O 4.535562 4.989621 5.210233 6.009904 2.274212 20 C 3.721287 4.199024 3.448019 3.779932 2.326569 21 H 3.945243 4.298773 3.402743 3.416954 3.348101 22 C 3.448031 3.779952 3.721282 4.199012 2.326569 23 H 3.402757 3.416978 3.945241 4.298763 3.348101 16 17 18 19 20 16 C 0.000000 17 O 1.199205 0.000000 18 C 2.265321 3.406886 0.000000 19 O 3.406886 4.488892 1.199205 0.000000 20 C 1.486771 2.439191 2.289160 3.457361 0.000000 21 H 2.254833 2.833948 3.353961 4.499690 1.081191 22 C 2.289160 3.457361 1.486771 2.439191 1.337455 23 H 3.353961 4.499690 2.254833 2.833948 2.192872 21 22 23 21 H 0.000000 22 C 2.192872 0.000000 23 H 2.721373 1.081191 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0814385 0.6953480 0.5822763 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 773.2415141765 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= -0.000048 0.000000 0.000240 Rot= 1.000000 0.000000 0.000102 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.708621086 A.U. after 12 cycles NFock= 12 Conv=0.97D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.79D-01 1.22D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 9.87D-03 2.62D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.39D-04 2.10D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.89D-07 1.07D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.90D-10 3.07D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.48D-13 1.50D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.06D-16 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 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 -0.000408546 0.000002186 0.000326278 2 6 -0.000224702 -0.000007833 0.000230239 3 6 -0.000224753 0.000007841 0.000230259 4 6 -0.000408459 -0.000002167 0.000326243 5 1 -0.000040076 -0.000002018 0.000037002 6 1 -0.000041066 0.000000448 0.000018917 7 1 -0.000040054 0.000002026 0.000036983 8 1 -0.000041047 -0.000000457 0.000018928 9 1 -0.000021838 0.000000163 0.000021825 10 1 -0.000021829 -0.000000161 0.000021822 11 6 0.000058375 -0.000012784 0.000131477 12 1 0.000022743 0.000001992 0.000010336 13 6 0.000058421 0.000012786 0.000131455 14 1 0.000022754 -0.000001994 0.000010336 15 8 -0.000280531 -0.000000003 -0.000037016 16 6 0.000110114 0.000006819 -0.000168622 17 8 -0.000027734 -0.000013230 -0.000138972 18 6 0.000110128 -0.000006824 -0.000168628 19 8 -0.000027709 0.000013224 -0.000138982 20 6 0.000623579 0.000016229 -0.000419899 21 1 0.000089318 -0.000013129 -0.000030038 22 6 0.000623590 -0.000016240 -0.000419904 23 1 0.000089321 0.000013128 -0.000030038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623590 RMS 0.000176910 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 = 0.000000043 at pt 20 Maximum DWI gradient std dev = 0.015904026 at pt 192 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27933 NET REACTION COORDINATE UP TO THIS POINT = 9.77761 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369527 0.780204 1.650905 2 6 0 -1.917366 1.429464 0.401832 3 6 0 -1.917396 -1.429440 0.401834 4 6 0 -1.369525 -0.780190 1.650898 5 1 0 -0.354202 1.159793 1.827630 6 1 0 -1.952457 1.150946 2.505818 7 1 0 -0.354194 -1.159779 1.827590 8 1 0 -1.952429 -1.150940 2.505825 9 1 0 -1.916355 -2.517675 0.380328 10 1 0 -1.916300 2.517699 0.380323 11 6 0 -2.411644 -0.732467 -0.633606 12 1 0 -2.816903 -1.250079 -1.500298 13 6 0 -2.411625 0.732500 -0.633609 14 1 0 -2.816866 1.250119 -1.500305 15 8 0 1.984140 -0.000013 0.401495 16 6 0 1.595610 1.132659 -0.315807 17 8 0 1.800170 2.244458 0.084232 18 6 0 1.595600 -1.132679 -0.315812 19 8 0 1.800149 -2.244481 0.084222 20 6 0 0.928016 0.668668 -1.560786 21 1 0 0.528415 1.360686 -2.289173 22 6 0 0.928011 -0.668676 -1.560790 23 1 0 0.528403 -1.360688 -2.289179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510579 0.000000 3 C 2.596703 2.858903 0.000000 4 C 1.560395 2.596703 1.510579 0.000000 5 H 1.098273 2.132863 3.343740 2.196736 0.000000 6 H 1.099151 2.122631 3.329620 2.190887 1.736213 7 H 2.196737 3.343721 2.132862 1.098273 2.319573 8 H 2.190886 3.329639 2.122632 1.099150 2.890288 9 H 3.576227 3.947197 1.088448 2.220861 4.249562 10 H 2.220862 1.088448 3.947197 3.576227 2.525619 11 C 2.931412 2.447527 1.342456 2.511424 3.724432 12 H 4.018337 3.406936 2.111726 3.499391 4.790353 13 C 2.511424 1.342456 2.447527 2.931412 3.236242 14 H 3.499391 2.111726 3.406936 4.018337 4.141017 15 O 3.662901 4.155136 4.155147 3.662888 2.974366 16 C 3.575502 3.597791 4.406878 4.039672 2.897727 17 O 3.826941 3.819053 5.236286 4.652946 2.976114 18 C 4.039688 4.406872 3.597809 3.575495 3.694794 19 O 4.652963 5.236284 3.819073 3.826938 4.389736 20 C 3.950456 3.539333 4.043551 4.206281 3.656043 21 H 4.411729 3.637043 4.583483 4.869259 4.215143 22 C 4.206295 4.043543 3.539349 3.950449 4.058171 23 H 4.869273 4.583478 3.637061 4.411725 4.907131 6 7 8 9 10 6 H 0.000000 7 H 2.890309 0.000000 8 H 2.301885 1.736212 0.000000 9 H 4.240022 2.525628 2.527252 0.000000 10 H 2.527261 4.249541 4.240044 5.035374 0.000000 11 C 3.689726 3.236230 3.200316 2.111952 3.440493 12 H 4.749858 4.141006 4.099532 2.440192 4.306271 13 C 3.200302 3.724412 3.689749 3.440493 2.111952 14 H 4.099519 4.790329 4.749885 4.306271 2.440193 15 O 4.609737 2.974326 4.609708 4.642514 4.642494 16 C 4.533286 3.694748 5.075924 5.113066 3.838807 17 O 4.598049 4.389694 5.610244 6.047987 3.738245 18 C 5.075948 2.897690 4.533264 3.838835 5.113052 19 O 5.610268 2.976089 4.598025 3.738278 6.047977 20 C 5.006694 4.058125 5.305211 4.691605 3.908574 21 H 5.402837 4.907085 5.954398 5.305169 3.800199 22 C 5.305225 3.656002 5.006682 3.908600 4.691589 23 H 5.954407 4.215108 5.402831 3.800228 5.305158 11 12 13 14 15 11 C 0.000000 12 H 1.087801 0.000000 13 C 1.464966 2.201367 0.000000 14 H 2.201367 2.500198 1.087801 0.000000 15 O 4.575023 5.313143 4.575015 5.313128 0.000000 16 C 4.431453 5.152740 4.039686 4.570205 1.395859 17 O 5.207375 6.003323 4.532167 4.981615 2.274236 18 C 4.039699 4.570227 4.431449 5.152728 1.395859 19 O 4.532181 4.981637 5.207374 6.003315 2.274236 20 C 3.738472 4.208285 3.466545 3.790235 2.326602 21 H 3.970660 4.316198 3.432105 3.438814 3.348183 22 C 3.466559 3.790259 3.738466 4.208270 2.326602 23 H 3.432122 3.438843 3.970657 4.316186 3.348183 16 17 18 19 20 16 C 0.000000 17 O 1.199155 0.000000 18 C 2.265338 3.406895 0.000000 19 O 3.406895 4.488939 1.199155 0.000000 20 C 1.486924 2.439232 2.289209 3.457326 0.000000 21 H 2.255011 2.833984 3.354088 4.499727 1.081257 22 C 2.289209 3.457327 1.486924 2.439232 1.337344 23 H 3.354088 4.499727 2.255011 2.833984 2.192836 21 22 23 21 H 0.000000 22 C 2.192836 0.000000 23 H 2.721374 1.081257 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0791338 0.6918275 0.5804549 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 772.3623373567 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= 0.000001 0.000000 0.000239 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.708738823 A.U. after 13 cycles NFock= 13 Conv=0.19D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.79D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.00D-02 2.62D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.41D-04 2.10D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.94D-07 1.08D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.95D-10 3.13D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.53D-13 1.49D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.08D-16 3.34D-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 -0.000342842 0.000002665 0.000285809 2 6 -0.000173799 -0.000009129 0.000197474 3 6 -0.000173875 0.000009138 0.000197502 4 6 -0.000342726 -0.000002642 0.000285762 5 1 -0.000035592 -0.000001984 0.000033492 6 1 -0.000034814 0.000000102 0.000015154 7 1 -0.000035560 0.000001993 0.000033467 8 1 -0.000034790 -0.000000115 0.000015173 9 1 -0.000016708 0.000000150 0.000018637 10 1 -0.000016695 -0.000000148 0.000018632 11 6 0.000074425 -0.000012389 0.000116354 12 1 0.000022751 0.000002186 0.000010367 13 6 0.000074490 0.000012390 0.000116321 14 1 0.000022767 -0.000002190 0.000010368 15 8 -0.000291703 -0.000000004 -0.000038872 16 6 0.000076613 0.000006991 -0.000148049 17 8 -0.000053450 -0.000014153 -0.000121837 18 6 0.000076630 -0.000006998 -0.000148057 19 8 -0.000053419 0.000014146 -0.000121852 20 6 0.000547458 0.000018201 -0.000366255 21 1 0.000081681 -0.000014446 -0.000021664 22 6 0.000547473 -0.000018212 -0.000366263 23 1 0.000081685 0.000014446 -0.000021664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547473 RMS 0.000154488 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 = 0.000000051 at pt 22 Maximum DWI gradient std dev = 0.019827364 at pt 288 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27931 NET REACTION COORDINATE UP TO THIS POINT = 10.05692 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380056 0.780212 1.659976 2 6 0 -1.922191 1.429536 0.408446 3 6 0 -1.922225 -1.429512 0.408450 4 6 0 -1.380049 -0.780197 1.659967 5 1 0 -0.365082 1.159306 1.840197 6 1 0 -1.966100 1.151221 2.512641 7 1 0 -0.365066 -1.159287 1.840145 8 1 0 -1.966056 -1.151219 2.512652 9 1 0 -1.922028 -2.517758 0.387390 10 1 0 -1.921966 2.517782 0.387382 11 6 0 -2.409052 -0.732550 -0.630394 12 1 0 -2.809401 -1.250118 -1.499392 13 6 0 -2.409030 0.732583 -0.630398 14 1 0 -2.809358 1.250158 -1.499402 15 8 0 1.977376 -0.000013 0.401862 16 6 0 1.597846 1.132669 -0.320143 17 8 0 1.798622 2.244481 0.081633 18 6 0 1.597837 -1.132689 -0.320148 19 8 0 1.798602 -2.244504 0.081623 20 6 0 0.944876 0.668617 -1.573005 21 1 0 0.553865 1.360690 -2.306079 22 6 0 0.944872 -0.668626 -1.573008 23 1 0 0.553855 -1.360692 -2.306086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510583 0.000000 3 C 2.596756 2.859048 0.000000 4 C 1.560409 2.596756 1.510583 0.000000 5 H 1.098346 2.132492 3.343138 2.196432 0.000000 6 H 1.099151 2.122975 3.330124 2.191092 1.736521 7 H 2.196433 3.343113 2.132490 1.098346 2.318593 8 H 2.191091 3.330151 2.122977 1.099151 2.890301 9 H 3.576285 3.947350 1.088450 2.220881 4.249180 10 H 2.220881 1.088450 3.947350 3.576285 2.525869 11 C 2.931395 2.447619 1.342369 2.511349 3.723003 12 H 4.018317 3.406983 2.111664 3.499346 4.788828 13 C 2.511349 1.342369 2.447619 2.931396 3.234757 14 H 3.499346 2.111664 3.406983 4.018318 4.139523 15 O 3.669325 4.153346 4.153359 3.669308 2.983276 16 C 3.593466 3.606887 4.414353 4.055583 2.919052 17 O 3.839173 3.823009 5.239249 4.663021 2.991951 18 C 4.055604 4.414346 3.606909 3.593454 3.711251 19 O 4.663043 5.239245 3.823033 3.839166 4.400005 20 C 3.983708 3.567243 4.067994 4.237505 3.688728 21 H 4.450461 3.674812 4.613558 4.904380 4.251661 22 C 4.237523 4.067984 3.567263 3.983696 4.087454 23 H 4.904399 4.613552 3.674835 4.450454 4.938269 6 7 8 9 10 6 H 0.000000 7 H 2.890330 0.000000 8 H 2.302440 1.736520 0.000000 9 H 4.240287 2.525880 2.527074 0.000000 10 H 2.527086 4.249152 4.240316 5.035540 0.000000 11 C 3.690999 3.234740 3.201604 2.111881 3.440608 12 H 4.751210 4.139508 4.100915 2.440140 4.306336 13 C 3.201584 3.722975 3.691030 3.440608 2.111881 14 H 4.100897 4.788795 4.751246 4.306336 2.440141 15 O 4.618629 2.983220 4.618589 4.641616 4.641591 16 C 4.552661 3.711189 5.093355 5.120130 3.848144 17 O 4.612825 4.399948 5.622583 6.051086 3.743121 18 C 5.093386 2.919000 4.552629 3.848179 5.120112 19 O 5.622613 2.991915 4.612790 3.743161 6.051073 20 C 5.039761 4.087391 5.336471 4.713308 3.934630 21 H 5.441890 4.938207 5.989980 5.331715 3.837100 22 C 5.336490 3.688671 5.039743 3.934662 4.713288 23 H 5.989992 4.251613 5.441881 3.837136 5.331700 11 12 13 14 15 11 C 0.000000 12 H 1.087802 0.000000 13 C 1.465134 2.201488 0.000000 14 H 2.201489 2.500277 1.087802 0.000000 15 O 4.565404 5.300072 4.565394 5.300052 0.000000 16 C 4.430636 5.147051 4.038736 4.563760 1.395816 17 O 5.203289 5.995476 4.527379 4.972105 2.274259 18 C 4.038752 4.563787 4.430630 5.147034 1.395816 19 O 4.527397 4.972133 5.203287 5.995465 2.274259 20 C 3.755079 4.216819 3.484435 3.799721 2.326633 21 H 3.996055 4.333431 3.461383 3.460378 3.348260 22 C 3.484453 3.799752 3.755071 4.216798 2.326633 23 H 3.461404 3.460415 3.996050 4.333414 3.348260 16 17 18 19 20 16 C 0.000000 17 O 1.199108 0.000000 18 C 2.265358 3.406907 0.000000 19 O 3.406907 4.488985 1.199108 0.000000 20 C 1.487070 2.439273 2.289259 3.457299 0.000000 21 H 2.255179 2.834021 3.354212 4.499768 1.081320 22 C 2.289260 3.457299 1.487070 2.439273 1.337243 23 H 3.354212 4.499769 2.255179 2.834021 2.192807 21 22 23 21 H 0.000000 22 C 2.192807 0.000000 23 H 2.721382 1.081320 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0768889 0.6886678 0.5788617 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 771.5575401356 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= 0.000059 0.000000 0.000235 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.708841650 A.U. after 13 cycles NFock= 13 Conv=0.20D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.80D-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= 1.01D-02 2.68D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.44D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.99D-07 1.09D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.00D-10 3.17D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.57D-13 1.47D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.08D-16 3.32D-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 -0.000285643 0.000003147 0.000250995 2 6 -0.000129907 -0.000010108 0.000169617 3 6 -0.000130024 0.000010119 0.000169656 4 6 -0.000285478 -0.000003115 0.000250929 5 1 -0.000031473 -0.000001951 0.000030043 6 1 -0.000029212 -0.000000220 0.000011837 7 1 -0.000031423 0.000001962 0.000030008 8 1 -0.000029179 0.000000199 0.000011868 9 1 -0.000012340 0.000000149 0.000015962 10 1 -0.000012321 -0.000000145 0.000015955 11 6 0.000089005 -0.000012116 0.000103115 12 1 0.000022819 0.000002375 0.000010432 13 6 0.000089103 0.000012116 0.000103065 14 1 0.000022843 -0.000002382 0.000010435 15 8 -0.000301052 -0.000000005 -0.000042442 16 6 0.000047468 0.000007525 -0.000130501 17 8 -0.000078817 -0.000015647 -0.000106020 18 6 0.000047491 -0.000007532 -0.000130512 19 8 -0.000078776 0.000015638 -0.000106041 20 6 0.000483066 0.000020086 -0.000320105 21 1 0.000075380 -0.000015852 -0.000014092 22 6 0.000483086 -0.000020096 -0.000320115 23 1 0.000075385 0.000015854 -0.000014091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483086 RMS 0.000136048 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 = 0.000000054 at pt 95 Maximum DWI gradient std dev = 0.024601493 at pt 288 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27928 NET REACTION COORDINATE UP TO THIS POINT = 10.33620 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389979 0.780217 1.669046 2 6 0 -1.926133 1.429596 0.414970 3 6 0 -1.926171 -1.429572 0.414976 4 6 0 -1.389964 -0.780201 1.669034 5 1 0 -0.375451 1.158855 1.853068 6 1 0 -1.979388 1.151467 2.519284 7 1 0 -0.375420 -1.158826 1.852994 8 1 0 -1.979318 -1.151474 2.519301 9 1 0 -1.926688 -2.517826 0.394291 10 1 0 -1.926615 2.517850 0.394278 11 6 0 -2.405592 -0.732627 -0.627215 12 1 0 -2.800908 -1.250157 -1.498537 13 6 0 -2.405566 0.732660 -0.627222 14 1 0 -2.800854 1.250196 -1.498552 15 8 0 1.969505 -0.000013 0.402330 16 6 0 1.599375 1.132680 -0.324441 17 8 0 1.796172 2.244501 0.079142 18 6 0 1.599367 -1.132700 -0.324448 19 8 0 1.796154 -2.244524 0.079132 20 6 0 0.961742 0.668571 -1.585320 21 1 0 0.579794 1.360697 -2.323196 22 6 0 0.961738 -0.668580 -1.585324 23 1 0 0.579785 -1.360699 -2.323204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510583 0.000000 3 C 2.596798 2.859168 0.000000 4 C 1.560418 2.596798 1.510583 0.000000 5 H 1.098407 2.132145 3.342573 2.196144 0.000000 6 H 1.099152 2.123283 3.330572 2.191276 1.736811 7 H 2.196145 3.342538 2.132142 1.098407 2.317682 8 H 2.191274 3.330610 2.123286 1.099152 2.890307 9 H 3.576331 3.947476 1.088451 2.220897 4.248806 10 H 2.220897 1.088451 3.947476 3.576331 2.526073 11 C 2.931379 2.447701 1.342289 2.511280 3.721691 12 H 4.018298 3.407024 2.111607 3.499304 4.787424 13 C 2.511279 1.342289 2.447701 2.931379 3.233395 14 H 3.499303 2.111607 3.407024 4.018299 4.138149 15 O 3.674161 4.149691 4.149710 3.674134 2.991059 16 C 3.610326 3.614429 4.420560 4.070529 2.939756 17 O 3.850127 3.825233 5.240938 4.672049 3.006889 18 C 4.070559 4.420548 3.614457 3.610308 3.727292 19 O 4.672079 5.240932 3.825264 3.850114 4.409729 20 C 4.016709 3.594460 4.091874 4.268523 3.721690 21 H 4.489427 3.712407 4.643603 4.939767 4.288871 22 C 4.268549 4.091860 3.594486 4.016692 4.117054 23 H 4.939792 4.643594 3.712437 4.489416 4.970098 6 7 8 9 10 6 H 0.000000 7 H 2.890348 0.000000 8 H 2.302941 1.736809 0.000000 9 H 4.240529 2.526090 2.526926 0.000000 10 H 2.526943 4.248766 4.240571 5.035676 0.000000 11 C 3.692143 3.233371 3.202765 2.111814 3.440707 12 H 4.752429 4.138127 4.102166 2.440091 4.306392 13 C 3.202737 3.721650 3.692188 3.440707 2.111814 14 H 4.102141 4.787377 4.752481 4.306391 2.440091 15 O 4.626138 2.990977 4.626081 4.638940 4.638906 16 C 4.571069 3.727203 5.109919 5.126001 3.855886 17 O 4.626432 4.409648 5.633946 6.052996 3.746088 18 C 5.109962 2.939680 4.571022 3.855933 5.125976 19 O 5.633988 3.006836 4.626378 3.746141 6.052978 20 C 5.072594 4.116964 5.367524 4.734450 3.959956 21 H 5.481132 4.970010 6.025764 5.358183 3.873726 22 C 5.367551 3.721608 5.072568 3.959999 4.734422 23 H 6.025781 4.288799 5.481116 3.873775 5.358161 11 12 13 14 15 11 C 0.000000 12 H 1.087802 0.000000 13 C 1.465286 2.201601 0.000000 14 H 2.201601 2.500352 1.087802 0.000000 15 O 4.553917 5.285167 4.553902 5.285139 0.000000 16 C 4.428408 5.139932 4.036241 4.555695 1.395775 17 O 5.197793 5.986222 4.520975 4.960888 2.274277 18 C 4.036263 4.555733 4.428399 5.139908 1.395775 19 O 4.520999 4.960926 5.197789 5.986204 2.274277 20 C 3.770976 4.224521 3.501545 3.808273 2.326660 21 H 4.021304 4.350375 3.490434 3.481527 3.348331 22 C 3.501569 3.808316 3.770964 4.224492 2.326660 23 H 3.490463 3.481578 4.021297 4.350350 3.348331 16 17 18 19 20 16 C 0.000000 17 O 1.199064 0.000000 18 C 2.265380 3.406920 0.000000 19 O 3.406920 4.489025 1.199064 0.000000 20 C 1.487208 2.439316 2.289311 3.457278 0.000000 21 H 2.255340 2.834063 3.354333 4.499814 1.081380 22 C 2.289311 3.457278 1.487208 2.439316 1.337152 23 H 3.354333 4.499814 2.255339 2.834063 2.192784 21 22 23 21 H 0.000000 22 C 2.192784 0.000000 23 H 2.721396 1.081380 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0747158 0.6859255 0.5775368 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 770.8393839607 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= 0.000126 0.000000 0.000230 Rot= 1.000000 0.000000 0.000107 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.708932327 A.U. after 13 cycles NFock= 13 Conv=0.21D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.80D-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= 1.02D-02 2.79D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.04D-07 1.10D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.04D-10 3.19D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.59D-13 1.44D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.07D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 -0.000237252 0.000003563 0.000221899 2 6 -0.000092775 -0.000010705 0.000146590 3 6 -0.000092958 0.000010720 0.000146646 4 6 -0.000237005 -0.000003515 0.000221798 5 1 -0.000027774 -0.000001848 0.000026740 6 1 -0.000024380 -0.000000498 0.000009040 7 1 -0.000027691 0.000001862 0.000026690 8 1 -0.000024335 0.000000464 0.000009094 9 1 -0.000008741 0.000000146 0.000013802 10 1 -0.000008710 -0.000000142 0.000013792 11 6 0.000101964 -0.000011981 0.000091835 12 1 0.000022944 0.000002535 0.000010485 13 6 0.000102114 0.000011979 0.000091758 14 1 0.000022982 -0.000002547 0.000010491 15 8 -0.000310421 -0.000000009 -0.000046704 16 6 0.000022704 0.000008432 -0.000116012 17 8 -0.000102857 -0.000017582 -0.000092337 18 6 0.000022736 -0.000008440 -0.000116027 19 8 -0.000102802 0.000017571 -0.000092366 20 6 0.000430611 0.000021743 -0.000281268 21 1 0.000070500 -0.000017363 -0.000007333 22 6 0.000430639 -0.000021754 -0.000281283 23 1 0.000070508 0.000017366 -0.000007331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430639 RMS 0.000121683 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 = 0.000000051 at pt 119 Maximum DWI gradient std dev = 0.030126978 at pt 287 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27925 NET REACTION COORDINATE UP TO THIS POINT = 10.61545 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399161 0.780220 1.678040 2 6 0 -1.929113 1.429645 0.421356 3 6 0 -1.929160 -1.429620 0.421367 4 6 0 -1.399133 -0.780203 1.678023 5 1 0 -0.385165 1.158441 1.866107 6 1 0 -1.992138 1.151688 2.525701 7 1 0 -0.385109 -1.158396 1.865997 8 1 0 -1.992023 -1.151708 2.525727 9 1 0 -1.930268 -2.517880 0.400991 10 1 0 -1.930176 2.517905 0.400970 11 6 0 -2.401217 -0.732696 -0.624101 12 1 0 -2.791412 -1.250193 -1.497748 13 6 0 -2.401183 0.732729 -0.624111 14 1 0 -2.791339 1.250232 -1.497771 15 8 0 1.960479 -0.000014 0.402908 16 6 0 1.600129 1.132692 -0.328666 17 8 0 1.792723 2.244518 0.076807 18 6 0 1.600122 -1.132712 -0.328673 19 8 0 1.792707 -2.244542 0.076795 20 6 0 0.978552 0.668530 -1.597671 21 1 0 0.606137 1.360704 -2.340440 22 6 0 0.978549 -0.668540 -1.597676 23 1 0 0.606131 -1.360707 -2.340449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510582 0.000000 3 C 2.596828 2.859265 0.000000 4 C 1.560423 2.596829 1.510582 0.000000 5 H 1.098457 2.131814 3.342044 2.195871 0.000000 6 H 1.099154 2.123558 3.330966 2.191441 1.737086 7 H 2.195873 3.341989 2.131810 1.098457 2.316837 8 H 2.191439 3.331024 2.123563 1.099153 2.890308 9 H 3.576365 3.947577 1.088451 2.220909 4.248440 10 H 2.220909 1.088451 3.947577 3.576366 2.526228 11 C 2.931362 2.447771 1.342216 2.511216 3.720484 12 H 4.018279 3.407059 2.111557 3.499265 4.786132 13 C 2.511216 1.342216 2.447771 2.931364 3.232142 14 H 3.499264 2.111557 3.407059 4.018280 4.136880 15 O 3.677214 4.144054 4.144081 3.677173 2.997501 16 C 3.625857 3.620257 4.425367 4.084304 2.959575 17 O 3.859565 3.825545 5.241224 4.679827 3.020655 18 C 4.084349 4.425349 3.620297 3.625827 3.742701 19 O 4.679870 5.241213 3.825588 3.859541 4.418717 20 C 4.049231 3.620811 4.115037 4.299114 3.754663 21 H 4.528395 3.749634 4.673458 4.975202 4.326503 22 C 4.299153 4.115017 3.620849 4.049203 4.146730 23 H 4.975240 4.673445 3.749677 4.528376 5.002389 6 7 8 9 10 6 H 0.000000 7 H 2.890370 0.000000 8 H 2.303396 1.737084 0.000000 9 H 4.240748 2.526253 2.526804 0.000000 10 H 2.526830 4.248379 4.240811 5.035785 0.000000 11 C 3.693170 3.232105 3.203815 2.111750 3.440793 12 H 4.753526 4.136847 4.103300 2.440043 4.306439 13 C 3.203773 3.720423 3.693237 3.440793 2.111750 14 H 4.103262 4.786060 4.753605 4.306438 2.440043 15 O 4.632045 2.997376 4.631958 4.634390 4.634340 16 C 4.588262 3.742566 5.125388 5.130573 3.861895 17 O 4.638592 4.418595 5.644100 6.053610 3.746972 18 C 5.125453 2.959456 4.588188 3.861963 5.130535 19 O 5.644162 3.020569 4.638506 3.747047 6.053581 20 C 5.104961 4.146592 5.398147 4.754902 3.984400 21 H 5.520330 5.002254 6.061537 5.384441 3.909901 22 C 5.398189 3.754537 5.104919 3.984463 4.754860 23 H 6.061563 4.326393 5.520304 3.909970 5.384409 11 12 13 14 15 11 C 0.000000 12 H 1.087802 0.000000 13 C 1.465425 2.201704 0.000000 14 H 2.201704 2.500425 1.087802 0.000000 15 O 4.540481 5.268388 4.540459 5.268346 0.000000 16 C 4.424672 5.131327 4.032090 4.545945 1.395734 17 O 5.190781 5.975493 4.512830 4.947881 2.274292 18 C 4.032122 4.545999 4.424658 5.131291 1.395735 19 O 4.512863 4.947935 5.190772 5.975465 2.274292 20 C 3.786041 4.231325 3.517747 3.815814 2.326682 21 H 4.046272 4.366950 3.519106 3.502162 3.348395 22 C 3.517781 3.815876 3.786023 4.231279 2.326682 23 H 3.519146 3.502236 4.046261 4.366911 3.348396 16 17 18 19 20 16 C 0.000000 17 O 1.199023 0.000000 18 C 2.265404 3.406933 0.000000 19 O 3.406933 4.489059 1.199024 0.000000 20 C 1.487339 2.439362 2.289362 3.457263 0.000000 21 H 2.255492 2.834113 3.354450 4.499863 1.081436 22 C 2.289363 3.457264 1.487339 2.439362 1.337070 23 H 3.354451 4.499863 2.255492 2.834113 2.192765 21 22 23 21 H 0.000000 22 C 2.192765 0.000000 23 H 2.721410 1.081436 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0726325 0.6836461 0.5765102 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 770.2184105377 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= 0.000200 0.000000 0.000221 Rot= 1.000000 0.000000 0.000109 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.709013490 A.U. after 13 cycles NFock= 13 Conv=0.21D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.81D-01 1.41D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-02 2.88D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.48D-04 2.10D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.08D-07 1.10D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.08D-10 3.18D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.60D-13 1.40D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.05D-16 3.22D-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 -0.000196767 0.000003893 0.000197764 2 6 -0.000061516 -0.000010959 0.000127735 3 6 -0.000061813 0.000010980 0.000127815 4 6 -0.000196378 -0.000003814 0.000197603 5 1 -0.000024555 -0.000001732 0.000023681 6 1 -0.000020302 -0.000000725 0.000006747 7 1 -0.000024415 0.000001750 0.000023606 8 1 -0.000020238 0.000000668 0.000006842 9 1 -0.000005824 0.000000133 0.000012085 10 1 -0.000005774 -0.000000127 0.000012069 11 6 0.000113108 -0.000011913 0.000082238 12 1 0.000023054 0.000002648 0.000010469 13 6 0.000113348 0.000011909 0.000082115 14 1 0.000023116 -0.000002669 0.000010482 15 8 -0.000320319 -0.000000013 -0.000050897 16 6 0.000001962 0.000009619 -0.000104170 17 8 -0.000124706 -0.000019714 -0.000080965 18 6 0.000002010 -0.000009630 -0.000104191 19 8 -0.000124627 0.000019699 -0.000081008 20 6 0.000388526 0.000023138 -0.000248703 21 1 0.000066766 -0.000018886 -0.000001298 22 6 0.000388568 -0.000023149 -0.000248725 23 1 0.000066777 0.000018892 -0.000001295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388568 RMS 0.000110907 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 = 0.000000043 at pt 127 Maximum DWI gradient std dev = 0.036100596 at pt 382 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27923 NET REACTION COORDINATE UP TO THIS POINT = 10.89468 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407497 0.780221 1.686876 2 6 0 -1.931087 1.429683 0.427552 3 6 0 -1.931151 -1.429658 0.427571 4 6 0 -1.407445 -0.780203 1.686850 5 1 0 -0.394111 1.158065 1.879167 6 1 0 -2.004194 1.151884 2.531839 7 1 0 -0.394009 -1.157992 1.878992 8 1 0 -2.004000 -1.151929 2.531884 9 1 0 -1.932741 -2.517922 0.407449 10 1 0 -1.932615 2.517947 0.407411 11 6 0 -2.395929 -0.732759 -0.621085 12 1 0 -2.780958 -1.250228 -1.497037 13 6 0 -2.395880 0.732792 -0.621102 14 1 0 -2.780851 1.250267 -1.497076 15 8 0 1.950288 -0.000014 0.403609 16 6 0 1.600072 1.132705 -0.332775 17 8 0 1.788240 2.244532 0.074656 18 6 0 1.600068 -1.132726 -0.332784 19 8 0 1.788227 -2.244556 0.074642 20 6 0 0.995230 0.668493 -1.609965 21 1 0 0.632791 1.360710 -2.357689 22 6 0 0.995230 -0.668504 -1.609971 23 1 0 0.632790 -1.360713 -2.357700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510577 0.000000 3 C 2.596849 2.859341 0.000000 4 C 1.560424 2.596850 1.510577 0.000000 5 H 1.098496 2.131492 3.341546 2.195613 0.000000 6 H 1.099156 2.123803 3.331311 2.191592 1.737351 7 H 2.195617 3.341459 2.131485 1.098497 2.316056 8 H 2.191588 3.331404 2.123811 1.099154 2.890303 9 H 3.576389 3.947657 1.088452 2.220916 4.248084 10 H 2.220917 1.088451 3.947657 3.576390 2.526329 11 C 2.931346 2.447831 1.342150 2.511158 3.719376 12 H 4.018261 3.407088 2.111512 3.499228 4.784942 13 C 2.511158 1.342150 2.447831 2.931348 3.230988 14 H 3.499228 2.111512 3.407089 4.018263 4.135704 15 O 3.678350 4.136385 4.136427 3.678285 3.002437 16 C 3.639877 3.624276 4.428698 4.096738 2.978271 17 O 3.867324 3.823860 5.240047 4.686214 3.033039 18 C 4.096808 4.428669 3.624337 3.639826 3.757286 19 O 4.686281 5.240027 3.823924 3.867282 4.426820 20 C 4.081021 3.646123 4.137329 4.329036 3.787346 21 H 4.567082 3.786264 4.702937 5.010425 4.364234 22 C 4.329099 4.137296 3.646182 4.080975 4.176207 23 H 5.010485 4.702915 3.786328 4.567049 5.034860 6 7 8 9 10 6 H 0.000000 7 H 2.890403 0.000000 8 H 2.303813 1.737347 0.000000 9 H 4.240945 2.526370 2.526705 0.000000 10 H 2.526746 4.247986 4.241046 5.035869 0.000000 11 C 3.694085 3.230927 3.204766 2.111689 3.440866 12 H 4.754508 4.135650 4.104330 2.439997 4.306479 13 C 3.204698 3.719277 3.694193 3.440866 2.111690 14 H 4.104270 4.784826 4.754636 4.306478 2.439998 15 O 4.636180 3.002232 4.636039 4.627936 4.627859 16 C 4.604032 3.757069 5.139568 5.133788 3.866089 17 O 4.649106 4.426625 5.652875 6.052885 3.745697 18 C 5.139671 2.978076 4.603911 3.866194 5.133727 19 O 5.652971 3.032896 4.648963 3.745810 6.052837 20 C 5.136608 4.175985 5.428096 4.774538 4.007812 21 H 5.559206 5.034644 6.097043 5.410335 3.945413 22 C 5.428162 3.787142 5.136540 4.007911 4.774471 23 H 6.097083 4.364055 5.559162 3.945521 5.410282 11 12 13 14 15 11 C 0.000000 12 H 1.087802 0.000000 13 C 1.465552 2.201799 0.000000 14 H 2.201799 2.500496 1.087802 0.000000 15 O 4.525099 5.249779 4.525065 5.249713 0.000000 16 C 4.419401 5.121259 4.026251 4.534523 1.395695 17 O 5.182238 5.963316 4.502921 4.933102 2.274303 18 C 4.026299 4.534609 4.419376 5.121199 1.395695 19 O 4.502969 4.933185 5.182221 5.963268 2.274303 20 C 3.800178 4.237197 3.532932 3.822302 2.326697 21 H 4.070817 4.383081 3.547233 3.522187 3.348452 22 C 3.532985 3.822401 3.800147 4.237123 2.326697 23 H 3.547294 3.522303 4.070796 4.383017 3.348452 16 17 18 19 20 16 C 0.000000 17 O 1.198986 0.000000 18 C 2.265431 3.406947 0.000000 19 O 3.406946 4.489088 1.198986 0.000000 20 C 1.487461 2.439408 2.289413 3.457254 0.000000 21 H 2.255635 2.834167 3.354561 4.499912 1.081488 22 C 2.289413 3.457254 1.487460 2.439407 1.336997 23 H 3.354562 4.499912 2.255635 2.834167 2.192749 21 22 23 21 H 0.000000 22 C 2.192749 0.000000 23 H 2.721423 1.081488 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0706598 0.6818575 0.5757984 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 769.7019047063 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= 0.000277 0.000000 0.000210 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.709087311 A.U. after 13 cycles NFock= 13 Conv=0.22D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.81D-01 1.44D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-02 2.95D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.50D-04 2.09D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.11D-07 1.11D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.11D-10 3.16D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.59D-13 1.34D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.01D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 -0.000162621 0.000004142 0.000177382 2 6 -0.000035117 -0.000010928 0.000112085 3 6 -0.000035615 0.000010962 0.000112206 4 6 -0.000161980 -0.000004006 0.000177113 5 1 -0.000021690 -0.000001659 0.000020959 6 1 -0.000016857 -0.000000908 0.000004870 7 1 -0.000021444 0.000001685 0.000020841 8 1 -0.000016760 0.000000809 0.000005042 9 1 -0.000003455 0.000000107 0.000010699 10 1 -0.000003371 -0.000000098 0.000010674 11 6 0.000122389 -0.000011815 0.000073860 12 1 0.000023067 0.000002699 0.000010335 13 6 0.000122789 0.000011807 0.000073657 14 1 0.000023171 -0.000002737 0.000010362 15 8 -0.000329826 -0.000000022 -0.000054733 16 6 -0.000015601 0.000010843 -0.000094232 17 8 -0.000143745 -0.000021779 -0.000071576 18 6 -0.000015525 -0.000010860 -0.000094263 19 8 -0.000143628 0.000021758 -0.000071640 20 6 0.000354158 0.000024330 -0.000220973 21 1 0.000063709 -0.000020315 0.000004165 22 6 0.000354223 -0.000024343 -0.000221005 23 1 0.000063728 0.000020326 0.000004172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354223 RMS 0.000102867 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 = 0.000000029 at pt 153 Maximum DWI gradient std dev = 0.042175520 at pt 382 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27922 NET REACTION COORDINATE UP TO THIS POINT = 11.17390 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414914 0.780220 1.695477 2 6 0 -1.932040 1.429713 0.433510 3 6 0 -1.932135 -1.429686 0.433543 4 6 0 -1.414819 -0.780201 1.695435 5 1 0 -0.402205 1.157728 1.892115 6 1 0 -2.015441 1.152053 2.537651 7 1 0 -0.402021 -1.157604 1.891821 8 1 0 -2.015102 -1.152145 2.537730 9 1 0 -1.934114 -2.517954 0.413627 10 1 0 -1.933923 2.517980 0.413561 11 6 0 -2.389763 -0.732817 -0.618197 12 1 0 -2.769627 -1.250263 -1.496414 13 6 0 -2.389686 0.732850 -0.618226 14 1 0 -2.769458 1.250301 -1.496480 15 8 0 1.938963 -0.000015 0.404436 16 6 0 1.599193 1.132719 -0.336732 17 8 0 1.782735 2.244544 0.072707 18 6 0 1.599195 -1.132741 -0.336744 19 8 0 1.782727 -2.244569 0.072690 20 6 0 1.011689 0.668460 -1.622101 21 1 0 0.659617 1.360713 -2.374798 22 6 0 1.011694 -0.668471 -1.622110 23 1 0 0.659624 -1.360717 -2.374814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510570 0.000000 3 C 2.596860 2.859399 0.000000 4 C 1.560421 2.596862 1.510569 0.000000 5 H 1.098525 2.131173 3.341082 2.195367 0.000000 6 H 1.099158 2.124020 3.331605 2.191730 1.737607 7 H 2.195374 3.340934 2.131162 1.098527 2.315332 8 H 2.191723 3.331761 2.124033 1.099155 2.890288 9 H 3.576403 3.947717 1.088451 2.220920 4.247741 10 H 2.220920 1.088451 3.947717 3.576404 2.526375 11 C 2.931331 2.447883 1.342091 2.511106 3.718361 12 H 4.018243 3.407114 2.111473 3.499194 4.783851 13 C 2.511105 1.342091 2.447884 2.931333 3.229925 14 H 3.499194 2.111473 3.407115 4.018246 4.134614 15 O 3.677506 4.126698 4.126768 3.677394 3.005766 16 C 3.652256 3.626443 4.430522 4.107705 2.995660 17 O 3.873317 3.820167 5.237407 4.691127 3.043908 18 C 4.107821 4.430471 3.626542 3.652166 3.770896 19 O 4.691237 5.237369 3.820269 3.873239 4.433944 20 C 4.111839 3.670230 4.158605 4.358051 3.819450 21 H 4.605192 3.822047 4.731838 5.045156 4.401729 22 C 4.358156 4.158548 3.670326 4.111758 4.205222 23 H 5.045255 4.731797 3.822151 4.605132 5.067221 6 7 8 9 10 6 H 0.000000 7 H 2.890457 0.000000 8 H 2.304198 1.737601 0.000000 9 H 4.241113 2.526443 2.526619 0.000000 10 H 2.526690 4.247575 4.241285 5.035933 0.000000 11 C 3.694892 3.229822 3.205633 2.111632 3.440929 12 H 4.755376 4.134522 4.105271 2.439954 4.306513 13 C 3.205519 3.718194 3.695075 3.440929 2.111633 14 H 4.105169 4.783654 4.755592 4.306513 2.439956 15 O 4.638446 3.005418 4.638209 4.619614 4.619484 16 C 4.618229 3.770529 5.152307 5.135631 3.868437 17 O 4.657856 4.433615 5.660158 6.050832 3.742258 18 C 5.152477 2.995327 4.618021 3.868610 5.135527 19 O 5.660315 3.043658 4.657609 3.742444 6.050748 20 C 5.167293 4.204847 5.457130 4.793243 4.030047 21 H 5.597466 5.066856 6.132007 5.435698 3.980033 22 C 5.457240 3.819103 5.167175 4.030211 4.793129 23 H 6.132072 4.401422 5.597388 3.980211 5.435606 11 12 13 14 15 11 C 0.000000 12 H 1.087801 0.000000 13 C 1.465667 2.201886 0.000000 14 H 2.201887 2.500564 1.087801 0.000000 15 O 4.507843 5.229452 4.507786 5.229341 0.000000 16 C 4.412620 5.109800 4.018743 4.521499 1.395657 17 O 5.172211 5.949774 4.491292 4.916638 2.274311 18 C 4.018823 4.521642 4.412577 5.109697 1.395657 19 O 4.491369 4.916773 5.172178 5.949689 2.274311 20 C 3.813303 4.242128 3.547008 3.827714 2.326703 21 H 4.094782 4.398690 3.574634 3.541496 3.348499 22 C 3.547096 3.827881 3.813250 4.242002 2.326704 23 H 3.574734 3.541687 4.094743 4.398578 3.348500 16 17 18 19 20 16 C 0.000000 17 O 1.198951 0.000000 18 C 2.265459 3.406961 0.000000 19 O 3.406961 4.489113 1.198951 0.000000 20 C 1.487572 2.439452 2.289461 3.457247 0.000000 21 H 2.255770 2.834225 3.354666 4.499959 1.081536 22 C 2.289462 3.457248 1.487571 2.439452 1.336931 23 H 3.354667 4.499960 2.255769 2.834225 2.192735 21 22 23 21 H 0.000000 22 C 2.192735 0.000000 23 H 2.721431 1.081537 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0688182 0.6805726 0.5754075 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 769.2940978092 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= 0.000355 0.000000 0.000197 Rot= 1.000000 0.000000 0.000118 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.709155382 A.U. after 13 cycles NFock= 13 Conv=0.23D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.82D-01 1.46D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-02 3.01D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.51D-04 2.07D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.14D-07 1.11D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.12D-10 3.12D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.55D-13 1.27D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.95D-16 3.06D-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 -0.000133195 0.000004322 0.000159601 2 6 -0.000012692 -0.000010663 0.000098771 3 6 -0.000013560 0.000010719 0.000098961 4 6 -0.000132090 -0.000004081 0.000159134 5 1 -0.000019156 -0.000001611 0.000018754 6 1 -0.000013889 -0.000001062 0.000003304 7 1 -0.000018714 0.000001649 0.000018557 8 1 -0.000013737 0.000000884 0.000003622 9 1 -0.000001502 0.000000076 0.000009537 10 1 -0.000001355 -0.000000062 0.000009496 11 6 0.000129896 -0.000011615 0.000066323 12 1 0.000022922 0.000002687 0.000010067 13 6 0.000130588 0.000011598 0.000065976 14 1 0.000023104 -0.000002757 0.000010122 15 8 -0.000337725 -0.000000036 -0.000058195 16 6 -0.000030824 0.000011884 -0.000085555 17 8 -0.000159789 -0.000023603 -0.000063669 18 6 -0.000030696 -0.000011910 -0.000085604 19 8 -0.000159606 0.000023574 -0.000063769 20 6 0.000325003 0.000025356 -0.000196802 21 1 0.000060939 -0.000021543 0.000009103 22 6 0.000325108 -0.000025371 -0.000196850 23 1 0.000060970 0.000021564 0.000009116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337725 RMS 0.000096722 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.048069957 at pt 286 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27922 NET REACTION COORDINATE UP TO THIS POINT = 11.45312 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421370 0.780219 1.703784 2 6 0 -1.931972 1.429735 0.439186 3 6 0 -1.932126 -1.429707 0.439246 4 6 0 -1.421193 -0.780195 1.703711 5 1 0 -0.409405 1.157440 1.904863 6 1 0 -2.025815 1.152188 2.543094 7 1 0 -0.409064 -1.157222 1.904344 8 1 0 -2.025202 -1.152367 2.543238 9 1 0 -1.934418 -2.517976 0.419499 10 1 0 -1.934106 2.518003 0.419379 11 6 0 -2.382772 -0.732870 -0.615459 12 1 0 -2.757523 -1.250297 -1.495879 13 6 0 -2.382644 0.732902 -0.615511 14 1 0 -2.757237 1.250333 -1.495997 15 8 0 1.926570 -0.000016 0.405382 16 6 0 1.597500 1.132733 -0.340506 17 8 0 1.776247 2.244553 0.070968 18 6 0 1.597510 -1.132756 -0.340523 19 8 0 1.776249 -2.244580 0.070945 20 6 0 1.027837 0.668430 -1.633981 21 1 0 0.686452 1.360716 -2.391619 22 6 0 1.027850 -0.668442 -1.633994 23 1 0 0.686474 -1.360720 -2.391642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510560 0.000000 3 C 2.596864 2.859443 0.000000 4 C 1.560414 2.596866 1.510559 0.000000 5 H 1.098546 2.130860 3.340665 2.195133 0.000000 6 H 1.099162 2.124210 3.331837 2.191857 1.737858 7 H 2.195146 3.340401 2.130840 1.098548 2.314661 8 H 2.191845 3.332114 2.124233 1.099156 2.890248 9 H 3.576408 3.947762 1.088451 2.220919 4.247429 10 H 2.220920 1.088450 3.947761 3.576409 2.526363 11 C 2.931316 2.447929 1.342038 2.511060 3.717455 12 H 4.018226 3.407137 2.111440 3.499164 4.782876 13 C 2.511058 1.342038 2.447929 2.931320 3.228961 14 H 3.499163 2.111440 3.407138 4.018232 4.133617 15 O 3.674686 4.115054 4.115179 3.674487 3.007478 16 C 3.662917 3.626748 4.430844 4.117114 3.011637 17 O 3.877514 3.814498 5.233340 4.694526 3.053204 18 C 4.117317 4.430750 3.626921 3.662753 3.783445 19 O 4.694714 5.233268 3.814670 3.877368 4.440053 20 C 4.141472 3.692976 4.178736 4.385938 3.850742 21 H 4.642436 3.856730 4.759959 5.079114 4.438691 22 C 4.386121 4.178632 3.693143 4.141325 4.233563 23 H 5.079285 4.759883 3.856910 4.642326 5.099219 6 7 8 9 10 6 H 0.000000 7 H 2.890546 0.000000 8 H 2.304555 1.737847 0.000000 9 H 4.241240 2.526484 2.526539 0.000000 10 H 2.526663 4.247135 4.241544 5.035980 0.000000 11 C 3.695580 3.228778 3.206431 2.111579 3.440983 12 H 4.756115 4.133454 4.106136 2.439915 4.306544 13 C 3.206230 3.717156 3.695903 3.440983 2.111580 14 H 4.105955 4.782526 4.756497 4.306543 2.439918 15 O 4.638829 3.006859 4.638410 4.609507 4.609277 16 C 4.630760 3.782795 5.163490 5.136120 3.868933 17 O 4.664798 4.439473 5.665880 6.047495 3.736694 18 C 5.163787 3.011040 4.630389 3.869236 5.135933 19 O 5.666149 3.052751 4.664353 3.737015 6.047341 20 C 5.196804 4.232899 5.485026 4.810917 4.050965 21 H 5.634826 5.098574 6.166155 5.460366 4.013521 22 C 5.485219 3.850125 5.196593 4.051252 4.810713 23 H 6.166266 4.438143 5.634682 4.013830 5.460199 11 12 13 14 15 11 C 0.000000 12 H 1.087800 0.000000 13 C 1.465772 2.201968 0.000000 14 H 2.201968 2.500630 1.087801 0.000000 15 O 4.488833 5.207564 4.488732 5.207366 0.000000 16 C 4.404389 5.097053 4.009618 4.506964 1.395619 17 O 5.160782 5.934986 4.478026 4.898604 2.274317 18 C 4.009757 4.507215 4.404308 5.096867 1.395620 19 O 4.478156 4.898840 5.160718 5.934831 2.274316 20 C 3.825348 4.246120 3.559890 3.832027 2.326702 21 H 4.118007 4.413695 3.601120 3.559960 3.348536 22 C 3.560044 3.832321 3.825251 4.245895 2.326702 23 H 3.601291 3.560295 4.117934 4.413493 3.348537 16 17 18 19 20 16 C 0.000000 17 O 1.198918 0.000000 18 C 2.265489 3.406976 0.000000 19 O 3.406976 4.489133 1.198919 0.000000 20 C 1.487674 2.439495 2.289505 3.457242 0.000000 21 H 2.255892 2.834282 3.354761 4.500004 1.081581 22 C 2.289508 3.457244 1.487672 2.439494 1.336872 23 H 3.354764 4.500006 2.255892 2.834283 2.192722 21 22 23 21 H 0.000000 22 C 2.192722 0.000000 23 H 2.721436 1.081581 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0671251 0.6797941 0.5753363 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 768.9967821079 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= 0.000430 0.000000 0.000184 Rot= 1.000000 0.000000 0.000122 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.709218860 A.U. after 13 cycles NFock= 13 Conv=0.24D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.82D-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= 1.06D-02 3.06D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.52D-04 2.04D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.16D-07 1.11D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.13D-10 3.05D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.50D-13 1.20D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.87D-16 2.96D-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 -0.000107707 0.000004489 0.000143959 2 6 0.000006458 -0.000010219 0.000087345 3 6 0.000004882 0.000010317 0.000087660 4 6 -0.000105722 -0.000004047 0.000143116 5 1 -0.000017048 -0.000001555 0.000017083 6 1 -0.000011318 -0.000001219 0.000001939 7 1 -0.000016226 0.000001613 0.000016738 8 1 -0.000011066 0.000000887 0.000002540 9 1 0.000000123 0.000000053 0.000008536 10 1 0.000000389 -0.000000032 0.000008465 11 6 0.000135866 -0.000011273 0.000059485 12 1 0.000022610 0.000002612 0.000009663 13 6 0.000137115 0.000011238 0.000058866 14 1 0.000022941 -0.000002743 0.000009771 15 8 -0.000343494 -0.000000061 -0.000061224 16 6 -0.000044066 0.000012723 -0.000077877 17 8 -0.000173063 -0.000025111 -0.000056884 18 6 -0.000043839 -0.000012765 -0.000077958 19 8 -0.000172760 0.000025069 -0.000057050 20 6 0.000299606 0.000026165 -0.000175477 21 1 0.000058241 -0.000022490 0.000013415 22 6 0.000299785 -0.000026181 -0.000175553 23 1 0.000058294 0.000022530 0.000013442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343494 RMS 0.000091944 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 = 0.000000039 at pt 37 Maximum DWI gradient std dev = 0.053489930 at pt 285 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27923 NET REACTION COORDINATE UP TO THIS POINT = 11.73235 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426871 0.780217 1.711756 2 6 0 -1.930901 1.429752 0.444548 3 6 0 -1.931172 -1.429722 0.444659 4 6 0 -1.426533 -0.780187 1.711624 5 1 0 -0.415726 1.157223 1.917386 6 1 0 -2.035337 1.152265 2.548126 7 1 0 -0.415078 -1.156821 1.916429 8 1 0 -2.034190 -1.152617 2.548401 9 1 0 -1.933725 -2.517992 0.425056 10 1 0 -1.933175 2.518020 0.424833 11 6 0 -2.375033 -0.732918 -0.612883 12 1 0 -2.744775 -1.250331 -1.495426 13 6 0 -2.374803 0.732950 -0.612979 14 1 0 -2.744256 1.250364 -1.495643 15 8 0 1.913212 -0.000017 0.406424 16 6 0 1.595021 1.132747 -0.344075 17 8 0 1.768842 2.244560 0.069438 18 6 0 1.595048 -1.132771 -0.344102 19 8 0 1.768862 -2.244589 0.069405 20 6 0 1.043583 0.668403 -1.645516 21 1 0 0.713123 1.360718 -2.408012 22 6 0 1.043612 -0.668416 -1.645536 23 1 0 0.713171 -1.360723 -2.408049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510549 0.000000 3 C 2.596860 2.859473 0.000000 4 C 1.560404 2.596863 1.510548 0.000000 5 H 1.098559 2.130558 3.340326 2.194910 0.000000 6 H 1.099166 2.124370 3.331978 2.191974 1.738102 7 H 2.194933 3.339837 2.130521 1.098563 2.314044 8 H 2.191953 3.332490 2.124412 1.099157 2.890149 9 H 3.576406 3.947792 1.088449 2.220915 4.247184 10 H 2.220918 1.088449 3.947792 3.576407 2.526288 11 C 2.931302 2.447969 1.341993 2.511019 3.716689 12 H 4.018210 3.407159 2.111412 3.499138 4.782057 13 C 2.511016 1.341993 2.447970 2.931310 3.228116 14 H 3.499136 2.111414 3.407160 4.018220 4.132735 15 O 3.669987 4.101572 4.101805 3.669620 3.007684 16 C 3.671859 3.625226 4.429716 4.124925 3.026204 17 O 3.879960 3.806930 5.227929 4.696413 3.060972 18 C 4.125296 4.429538 3.625541 3.671550 3.794945 19 O 4.696751 5.227787 3.807240 3.879679 4.445197 20 C 4.169762 3.714239 4.197633 4.412513 3.881082 21 H 4.678572 3.890080 4.787126 5.112045 4.474905 22 C 4.412848 4.197438 3.714544 4.169488 4.261107 23 H 5.112357 4.786979 3.890405 4.678361 5.130677 6 7 8 9 10 6 H 0.000000 7 H 2.890703 0.000000 8 H 2.304882 1.738082 0.000000 9 H 4.241290 2.526513 2.526447 0.000000 10 H 2.526677 4.246638 4.241853 5.036012 0.000000 11 C 3.696118 3.227776 3.207185 2.111529 3.441030 12 H 4.756688 4.132431 4.106947 2.439880 4.306571 13 C 3.206813 3.716135 3.696715 3.441030 2.111531 14 H 4.106612 4.781407 4.757394 4.306570 2.439884 15 O 4.637422 3.006533 4.636651 4.597768 4.597341 16 C 4.641628 3.793745 5.173053 5.135319 3.867605 17 O 4.669988 4.444128 5.670019 6.042960 3.729077 18 C 5.173594 3.025092 4.640941 3.868162 5.134968 19 O 5.670503 3.060119 4.669157 3.729664 6.042669 20 C 5.224989 4.259881 5.511600 4.827498 4.070444 21 H 5.671049 5.129486 6.199242 5.484201 4.045646 22 C 5.511951 3.879936 5.224597 4.070972 4.827117 23 H 6.199442 4.473883 5.670775 4.046210 5.483886 11 12 13 14 15 11 C 0.000000 12 H 1.087799 0.000000 13 C 1.465868 2.202043 0.000000 14 H 2.202044 2.500695 1.087800 0.000000 15 O 4.468241 5.184319 4.468053 5.183949 0.000000 16 C 4.394803 5.083158 3.998956 4.491021 1.395582 17 O 5.148072 5.919105 4.463234 4.879136 2.274319 18 C 3.999209 4.491484 4.394647 5.082809 1.395582 19 O 4.463467 4.879566 5.147946 5.918810 2.274318 20 C 3.836271 4.249203 3.571507 3.835215 2.326692 21 H 4.140351 4.428029 3.626503 3.577438 3.348562 22 C 3.571788 3.835757 3.836087 4.248780 2.326693 23 H 3.626812 3.578052 4.140208 4.427648 3.348563 16 17 18 19 20 16 C 0.000000 17 O 1.198889 0.000000 18 C 2.265518 3.406991 0.000000 19 O 3.406990 4.489149 1.198890 0.000000 20 C 1.487765 2.439536 2.289546 3.457239 0.000000 21 H 2.256003 2.834339 3.354848 4.500046 1.081622 22 C 2.289550 3.457242 1.487762 2.439534 1.336819 23 H 3.354853 4.500049 2.256002 2.834339 2.192710 21 22 23 21 H 0.000000 22 C 2.192710 0.000000 23 H 2.721440 1.081622 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0655938 0.6795104 0.5755746 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 768.8085502508 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= 0.000501 0.000000 0.000170 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.709278671 A.U. after 13 cycles NFock= 13 Conv=0.29D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.83D-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= 1.06D-02 3.10D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.53D-04 2.01D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.16D-07 1.10D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.11D-10 3.05D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.43D-13 1.15D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.81D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000086331 0.000004721 0.000130609 2 6 0.000022837 -0.000009678 0.000077655 3 6 0.000019865 0.000009854 0.000078199 4 6 -0.000082614 -0.000003885 0.000129024 5 1 -0.000015462 -0.000001487 0.000015775 6 1 -0.000009162 -0.000001431 0.000000655 7 1 -0.000013881 0.000001578 0.000015147 8 1 -0.000008726 0.000000792 0.000001824 9 1 0.000001435 0.000000051 0.000007678 10 1 0.000001938 -0.000000019 0.000007549 11 6 0.000140536 -0.000010818 0.000053438 12 1 0.000022163 0.000002474 0.000009139 13 6 0.000142880 0.000010747 0.000052292 14 1 0.000022788 -0.000002726 0.000009354 15 8 -0.000347208 -0.000000108 -0.000063673 16 6 -0.000055212 0.000013480 -0.000071235 17 8 -0.000183917 -0.000026250 -0.000051087 18 6 -0.000054797 -0.000013547 -0.000071375 19 8 -0.000183390 0.000026191 -0.000051371 20 6 0.000277335 0.000026659 -0.000156702 21 1 0.000055584 -0.000023103 0.000016943 22 6 0.000277658 -0.000026676 -0.000156834 23 1 0.000055679 0.000023181 0.000016997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347208 RMS 0.000088248 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 = 0.000000040 at pt 41 Maximum DWI gradient std dev = 0.058110645 at pt 380 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27924 NET REACTION COORDINATE UP TO THIS POINT = 12.01159 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431499 0.780215 1.719389 2 6 0 -1.928872 1.429763 0.449574 3 6 0 -1.929377 -1.429730 0.449788 4 6 0 -1.430841 -0.780176 1.719140 5 1 0 -0.421287 1.157123 1.929750 6 1 0 -2.044164 1.152240 2.552710 7 1 0 -0.420020 -1.156356 1.927918 8 1 0 -2.041948 -1.152939 2.553249 9 1 0 -1.932186 -2.518001 0.430321 10 1 0 -1.931155 2.518030 0.429895 11 6 0 -2.366652 -0.732963 -0.610469 12 1 0 -2.731539 -1.250366 -1.495035 13 6 0 -2.366216 0.732993 -0.610652 14 1 0 -2.730554 1.250393 -1.495448 15 8 0 1.899029 -0.000020 0.407532 16 6 0 1.591816 1.132761 -0.347434 17 8 0 1.760619 2.244564 0.068103 18 6 0 1.591875 -1.132787 -0.347479 19 8 0 1.760672 -2.244596 0.068051 20 6 0 1.058862 0.668378 -1.656633 21 1 0 0.739474 1.360720 -2.423860 22 6 0 1.058921 -0.668393 -1.656667 23 1 0 0.739576 -1.360724 -2.423922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510537 0.000000 3 C 2.596850 2.859493 0.000000 4 C 1.560391 2.596856 1.510534 0.000000 5 H 1.098563 2.130274 3.340125 2.194695 0.000000 6 H 1.099174 2.124498 3.331971 2.192085 1.738342 7 H 2.194740 3.339184 2.130202 1.098571 2.313480 8 H 2.192043 3.332954 2.124579 1.099155 2.889927 9 H 3.576396 3.947812 1.088448 2.220908 4.247074 10 H 2.220912 1.088448 3.947811 3.576399 2.526131 11 C 2.931289 2.448005 1.341953 2.510985 3.716125 12 H 4.018194 3.407179 2.111390 3.499116 4.781466 13 C 2.510979 1.341953 2.448005 2.931303 3.227426 14 H 3.499113 2.111393 3.407182 4.018213 4.131997 15 O 3.663626 4.086426 4.086875 3.662921 3.006658 16 C 3.679196 3.621971 4.427270 4.131163 3.039531 17 O 3.880809 3.797600 5.221321 4.696849 3.067405 18 C 4.131865 4.426919 3.622571 3.678594 3.805559 19 O 4.697484 5.221035 3.798183 3.880254 4.449557 20 C 4.196657 3.733948 4.215286 4.437654 3.910480 21 H 4.713452 3.921921 4.813235 5.143749 4.510293 22 C 4.438289 4.214904 3.734529 4.196126 4.287879 23 H 5.144338 4.812942 3.922535 4.713036 5.161552 6 7 8 9 10 6 H 0.000000 7 H 2.890990 0.000000 8 H 2.305180 1.738304 0.000000 9 H 4.241196 2.526562 2.526314 0.000000 10 H 2.526756 4.246024 4.242278 5.036031 0.000000 11 C 3.696443 3.226770 3.207947 2.111484 3.441072 12 H 4.757020 4.131412 4.107752 2.439848 4.306598 13 C 3.207233 3.715058 3.697588 3.441070 2.111487 14 H 4.107110 4.780214 4.758375 4.306596 2.439855 15 O 4.634464 3.004443 4.632993 4.584643 4.583818 16 C 4.650974 3.803257 5.180987 5.133376 3.864523 17 O 4.673630 4.447511 5.672609 6.037386 3.719525 18 C 5.182009 3.037385 4.649655 3.865591 5.132691 19 O 5.673517 3.065744 4.672028 3.720644 6.036814 20 C 5.251805 4.285528 5.536725 4.843011 4.088400 21 H 5.705993 5.159270 6.231084 5.507140 4.076217 22 C 5.537390 3.908276 5.251053 4.089411 4.842271 23 H 6.231458 4.508319 5.705461 4.077291 5.506525 11 12 13 14 15 11 C 0.000000 12 H 1.087798 0.000000 13 C 1.465956 2.202114 0.000000 14 H 2.202116 2.500759 1.087800 0.000000 15 O 4.446298 5.159969 4.445933 5.159255 0.000000 16 C 4.384014 5.068301 3.986868 4.473775 1.395545 17 O 5.134246 5.902323 4.447057 4.858364 2.274319 18 C 3.987349 4.474663 4.383706 5.067620 1.395545 19 O 4.447496 4.859186 5.133992 5.901744 2.274315 20 C 3.846084 4.251450 3.581816 3.837238 2.326674 21 H 4.161720 4.441668 3.650627 3.593775 3.348577 22 C 3.582352 3.838281 3.845723 4.250629 2.326676 23 H 3.651211 3.594947 4.161435 4.440923 3.348579 16 17 18 19 20 16 C 0.000000 17 O 1.198863 0.000000 18 C 2.265548 3.407005 0.000000 19 O 3.407004 4.489159 1.198864 0.000000 20 C 1.487848 2.439577 2.289582 3.457237 0.000000 21 H 2.256102 2.834395 3.354926 4.500085 1.081658 22 C 2.289590 3.457243 1.487843 2.439574 1.336771 23 H 3.354934 4.500091 2.256100 2.834395 2.192700 21 22 23 21 H 0.000000 22 C 2.192699 0.000000 23 H 2.721444 1.081659 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0642324 0.6796899 0.5760983 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 768.7235084548 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= 0.000564 0.000000 0.000157 Rot= 1.000000 0.000000 0.000128 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.709335593 A.U. after 13 cycles NFock= 13 Conv=0.36D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.83D-01 1.51D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.08D-02 3.13D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.53D-04 2.02D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.16D-07 1.10D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.09D-10 3.07D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.33D-13 1.08D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.71D-16 2.88D-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 -0.000069641 0.000005118 0.000119793 2 6 0.000036995 -0.000009124 0.000069512 3 6 0.000031191 0.000009451 0.000070497 4 6 -0.000062440 -0.000003498 0.000116725 5 1 -0.000014586 -0.000001422 0.000014751 6 1 -0.000007472 -0.000001793 -0.000000741 7 1 -0.000011459 0.000001570 0.000013568 8 1 -0.000006681 0.000000530 0.000001589 9 1 0.000002382 0.000000072 0.000006975 10 1 0.000003363 -0.000000027 0.000006735 11 6 0.000143803 -0.000010336 0.000048413 12 1 0.000021573 0.000002260 0.000008527 13 6 0.000148363 0.000010188 0.000046223 14 1 0.000022788 -0.000002756 0.000008962 15 8 -0.000348876 -0.000000198 -0.000065518 16 6 -0.000064088 0.000014224 -0.000065669 17 8 -0.000192504 -0.000026991 -0.000046270 18 6 -0.000063306 -0.000014315 -0.000065922 19 8 -0.000191547 0.000026904 -0.000046775 20 6 0.000257686 0.000026810 -0.000140216 21 1 0.000052989 -0.000023370 0.000019596 22 6 0.000258300 -0.000026821 -0.000140459 23 1 0.000053166 0.000023523 0.000019703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348876 RMS 0.000085359 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 = 0.000000042 at pt 43 Maximum DWI gradient std dev = 0.061662886 at pt 379 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27926 NET REACTION COORDINATE UP TO THIS POINT = 12.29084 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435444 0.780215 1.726726 2 6 0 -1.925929 1.429770 0.454253 3 6 0 -1.926919 -1.429734 0.454673 4 6 0 -1.434128 -0.780160 1.726238 5 1 0 -0.426353 1.157234 1.942191 6 1 0 -2.052671 1.152019 2.556790 7 1 0 -0.423813 -1.155725 1.938568 8 1 0 -2.048269 -1.153432 2.557880 9 1 0 -1.930060 -2.518004 0.435371 10 1 0 -1.928035 2.518035 0.434534 11 6 0 -2.357769 -0.733007 -0.608194 12 1 0 -2.718027 -1.250404 -1.494657 13 6 0 -2.356910 0.733030 -0.608553 14 1 0 -2.716083 1.250417 -1.495467 15 8 0 1.884182 -0.000025 0.408664 16 6 0 1.587968 1.132775 -0.350589 17 8 0 1.751695 2.244566 0.066937 18 6 0 1.588091 -1.132804 -0.350669 19 8 0 1.751813 -2.244602 0.066849 20 6 0 1.073634 0.668356 -1.667287 21 1 0 0.765386 1.360722 -2.439081 22 6 0 1.073753 -0.668372 -1.667348 23 1 0 0.765595 -1.360723 -2.439192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510525 0.000000 3 C 2.596832 2.859504 0.000000 4 C 1.560376 2.596846 1.510518 0.000000 5 H 1.098560 2.130016 3.340182 2.194481 0.000000 6 H 1.099187 2.124587 3.331689 2.192197 1.738582 7 H 2.194570 3.338312 2.129871 1.098576 2.312963 8 H 2.192114 3.333639 2.124747 1.099149 2.889440 9 H 3.576380 3.947822 1.088446 2.220898 4.247237 10 H 2.220906 1.088446 3.947820 3.576386 2.525838 11 C 2.931275 2.448036 1.341919 2.510958 3.715891 12 H 4.018176 3.407198 2.111373 3.499098 4.781257 13 C 2.510947 1.341919 2.448038 2.931300 3.226964 14 H 3.499093 2.111378 3.407203 4.018213 4.131469 15 O 3.655951 4.069809 4.070709 3.654558 3.004917 16 C 3.685181 3.617105 4.423724 4.135892 3.052037 17 O 3.880345 3.786664 5.213734 4.695926 3.072908 18 C 4.137266 4.423010 3.618291 3.683979 3.815686 19 O 4.697160 5.213145 3.787807 3.879224 4.453516 20 C 4.222240 3.752074 4.231786 4.461287 3.939199 21 H 4.747061 3.952130 4.838281 5.174082 4.545019 22 C 4.462534 4.231014 3.753222 4.221183 4.314154 23 H 5.175235 4.837683 3.953334 4.746224 5.192049 6 7 8 9 10 6 H 0.000000 7 H 2.891549 0.000000 8 H 2.305455 1.738508 0.000000 9 H 4.240816 2.526695 2.526079 0.000000 10 H 2.526955 4.245152 4.242962 5.036040 0.000000 11 C 3.696421 3.225658 3.208827 2.111440 3.441108 12 H 4.756948 4.130304 4.108653 2.439818 4.306622 13 C 3.207415 3.713769 3.698689 3.441105 2.111447 14 H 4.107381 4.778767 4.759631 4.306619 2.439832 15 O 4.630384 3.000515 4.627488 4.570490 4.568840 16 C 4.659128 3.811133 5.187308 5.130541 3.859747 17 O 4.676134 4.449473 5.673704 6.031015 3.708144 18 C 5.189304 3.047767 4.656521 3.861868 5.129163 19 O 5.675467 3.069581 4.672955 3.710357 6.029858 20 C 5.277360 4.309502 5.560326 4.857596 4.104751 21 H 5.739663 5.187534 6.261569 5.529234 4.105065 22 C 5.561626 3.934824 5.275874 4.106758 4.856112 23 H 6.262294 4.541090 5.738600 4.107185 5.527994 11 12 13 14 15 11 C 0.000000 12 H 1.087797 0.000000 13 C 1.466037 2.202180 0.000000 14 H 2.202183 2.500822 1.087801 0.000000 15 O 4.423280 5.134823 4.422552 5.133396 0.000000 16 C 4.372224 5.052725 3.973462 4.455271 1.395509 17 O 5.119515 5.884879 4.429635 4.836370 2.274317 18 C 3.974413 4.457038 4.371598 5.051358 1.395509 19 O 4.430492 4.837995 5.118990 5.883713 2.274309 20 C 3.854869 4.253015 3.590784 3.838004 2.326649 21 H 4.182098 4.454670 3.673359 3.608768 3.348580 22 C 3.591841 3.840075 3.854143 4.251370 2.326652 23 H 3.674504 3.611085 4.181516 4.453173 3.348585 16 17 18 19 20 16 C 0.000000 17 O 1.198838 0.000000 18 C 2.265580 3.407020 0.000000 19 O 3.407019 4.489168 1.198841 0.000000 20 C 1.487924 2.439618 2.289613 3.457236 0.000000 21 H 2.256191 2.834451 3.354994 4.500121 1.081690 22 C 2.289629 3.457246 1.487913 2.439612 1.336728 23 H 3.355011 4.500132 2.256187 2.834451 2.192690 21 22 23 21 H 0.000000 22 C 2.192689 0.000000 23 H 2.721446 1.081691 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0630437 0.6802824 0.5768709 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 768.7315851077 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= 0.000617 0.000000 0.000146 Rot= 1.000000 0.000001 0.000130 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.709390213 A.U. after 13 cycles NFock= 13 Conv=0.35D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.84D-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= 1.11D-02 3.15D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.53D-04 2.02D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.15D-07 1.09D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.04D-10 3.17D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.22D-13 1.01D-07. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.60D-16 2.81D-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 -0.000058419 0.000005908 0.000111756 2 6 0.000049939 -0.000008600 0.000062557 3 6 0.000038280 0.000009221 0.000064406 4 6 -0.000044070 -0.000002704 0.000105666 5 1 -0.000014947 -0.000001392 0.000014123 6 1 -0.000006238 -0.000002533 -0.000002704 7 1 -0.000008615 0.000001646 0.000011823 8 1 -0.000004752 -0.000000025 0.000002038 9 1 0.000002829 0.000000122 0.000006453 10 1 0.000004799 -0.000000057 0.000005989 11 6 0.000144979 -0.000009915 0.000044744 12 1 0.000020705 0.000001930 0.000007845 13 6 0.000154109 0.000009594 0.000040432 14 1 0.000023132 -0.000002931 0.000008739 15 8 -0.000348127 -0.000000370 -0.000066934 16 6 -0.000070808 0.000014878 -0.000061026 17 8 -0.000198718 -0.000027321 -0.000042409 18 6 -0.000069295 -0.000014994 -0.000061493 19 8 -0.000196923 0.000027211 -0.000043345 20 6 0.000239876 0.000026691 -0.000125648 21 1 0.000050419 -0.000023308 0.000021439 22 6 0.000241082 -0.000026668 -0.000126109 23 1 0.000050761 0.000023618 0.000021659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348127 RMS 0.000082932 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 = 0.000000044 at pt 47 Maximum DWI gradient std dev = 0.064210409 at pt 379 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27928 NET REACTION COORDINATE UP TO THIS POINT = 12.57013 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439029 0.780217 1.733869 2 6 0 -1.922053 1.429772 0.458558 3 6 0 -1.924065 -1.429734 0.459405 4 6 0 -1.436336 -0.780138 1.732887 5 1 0 -0.431429 1.157763 1.955257 6 1 0 -2.061619 1.151392 2.560233 7 1 0 -0.426212 -1.154709 1.947891 8 1 0 -2.052649 -1.154307 2.562497 9 1 0 -1.927781 -2.518005 0.440360 10 1 0 -1.923660 2.518032 0.438674 11 6 0 -2.348591 -0.733052 -0.605996 12 1 0 -2.704588 -1.250448 -1.494176 13 6 0 -2.346841 0.733059 -0.606719 14 1 0 -2.700623 1.250433 -1.495807 15 8 0 1.868835 -0.000034 0.409774 16 6 0 1.583564 1.132793 -0.353557 17 8 0 1.742194 2.244568 0.065906 18 6 0 1.583816 -1.132821 -0.353705 19 8 0 1.742439 -2.244608 0.065749 20 6 0 1.087868 0.668338 -1.677451 21 1 0 0.790751 1.360727 -2.453618 22 6 0 1.088110 -0.668350 -1.677566 23 1 0 0.791178 -1.360716 -2.453827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510513 0.000000 3 C 2.596806 2.859506 0.000000 4 C 1.560358 2.596832 1.510500 0.000000 5 H 1.098549 2.129801 3.340759 2.194254 0.000000 6 H 1.099212 2.124620 3.330857 2.192325 1.738837 7 H 2.194435 3.336944 2.129505 1.098581 2.312490 8 H 2.192154 3.334828 2.124944 1.099134 2.888384 9 H 3.576355 3.947823 1.088445 2.220884 4.247971 10 H 2.220900 1.088443 3.947820 3.576367 2.525294 11 C 2.931255 2.448064 1.341890 2.510937 3.716276 12 H 4.018148 3.407215 2.111360 3.499085 4.781770 13 C 2.510916 1.341890 2.448067 2.931304 3.226902 14 H 3.499075 2.111369 3.407226 4.018222 4.131304 15 O 3.647463 4.051858 4.053714 3.644634 3.003370 16 C 3.690220 3.610689 4.419379 4.139125 3.064546 17 O 3.878995 3.774225 5.205458 4.693691 3.078219 18 C 4.141893 4.417892 3.613106 3.687760 3.826134 19 O 4.696161 5.204216 3.776538 3.876679 4.457811 20 C 4.246744 3.768546 4.247329 4.483314 3.967918 21 H 4.779535 3.980558 4.862366 5.202889 4.579639 22 C 4.485829 4.245730 3.770882 4.244587 4.340632 23 H 5.205210 4.861114 3.982992 4.777810 5.222789 6 7 8 9 10 6 H 0.000000 7 H 2.892684 0.000000 8 H 2.305718 1.738688 0.000000 9 H 4.239841 2.527041 2.525614 0.000000 10 H 2.527400 4.243715 4.244213 5.036040 0.000000 11 C 3.695739 3.224233 3.210045 2.111398 3.441140 12 H 4.756099 4.128922 4.109850 2.439787 4.306646 13 C 3.207170 3.711943 3.700355 3.441134 2.111411 14 H 4.107261 4.776684 4.761562 4.306641 2.439815 15 O 4.625876 2.994382 4.620022 4.555811 4.552418 16 C 4.666677 3.816874 5.191940 5.127200 3.853198 17 O 4.678215 4.449600 5.673284 6.024204 3.694892 18 C 5.195947 3.055821 4.661392 3.857537 5.124352 19 O 5.676806 3.071382 4.671745 3.699405 6.021802 20 C 5.301941 4.331172 5.582298 4.871555 4.119303 21 H 5.772221 5.213608 6.290607 5.550684 4.131916 22 C 5.584907 3.958997 5.298930 4.123401 4.868497 23 H 6.292053 4.571608 5.770048 4.136227 5.548116 11 12 13 14 15 11 C 0.000000 12 H 1.087794 0.000000 13 C 1.466112 2.202241 0.000000 14 H 2.202249 2.500885 1.087803 0.000000 15 O 4.399522 5.109282 4.398023 5.106355 0.000000 16 C 4.359695 5.036774 3.958783 4.435407 1.395475 17 O 5.104135 5.867101 4.411042 4.813095 2.274317 18 C 3.960719 4.439022 4.358393 5.033957 1.395473 19 O 4.412774 4.816407 5.103031 5.864689 2.274301 20 C 3.862792 4.254181 3.598317 3.837251 2.326615 21 H 4.201557 4.467231 3.694521 3.622052 3.348574 22 C 3.600467 3.841488 3.861289 4.250796 2.326621 23 H 3.696835 3.626771 4.200341 4.464143 3.348583 16 17 18 19 20 16 C 0.000000 17 O 1.198815 0.000000 18 C 2.265615 3.407039 0.000000 19 O 3.407037 4.489176 1.198821 0.000000 20 C 1.487994 2.439659 2.289638 3.457234 0.000000 21 H 2.256272 2.834506 3.355051 4.500151 1.081719 22 C 2.289670 3.457255 1.487973 2.439648 1.336688 23 H 3.355085 4.500173 2.256263 2.834506 2.192680 21 22 23 21 H 0.000000 22 C 2.192677 0.000000 23 H 2.721443 1.081721 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0620266 0.6812287 0.5778499 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 768.8205787532 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= 9.94D-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= 0.000659 0.000000 0.000138 Rot= 1.000000 0.000001 0.000130 -0.000001 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.709442892 A.U. after 13 cycles NFock= 13 Conv=0.45D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.84D-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= 1.13D-02 3.17D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.52D-04 2.03D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.13D-07 1.08D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.99D-10 3.25D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.10D-13 9.48D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.49D-16 2.74D-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 -0.000054193 0.000007659 0.000107255 2 6 0.000063719 -0.000008013 0.000056424 3 6 0.000039725 0.000009217 0.000059987 4 6 -0.000024898 -0.000001192 0.000094890 5 1 -0.000017954 -0.000001565 0.000014123 6 1 -0.000005297 -0.000004232 -0.000006369 7 1 -0.000004840 0.000002018 0.000009520 8 1 -0.000002426 -0.000001056 0.000003483 9 1 0.000002501 0.000000246 0.000006156 10 1 0.000006553 -0.000000148 0.000005239 11 6 0.000142473 -0.000009583 0.000042972 12 1 0.000019198 0.000001382 0.000007036 13 6 0.000161218 0.000008851 0.000034242 14 1 0.000024172 -0.000003452 0.000008918 15 8 -0.000344285 -0.000000685 -0.000068101 16 6 -0.000075860 0.000015275 -0.000057015 17 8 -0.000202410 -0.000027214 -0.000039344 18 6 -0.000072857 -0.000015442 -0.000057880 19 8 -0.000198969 0.000027152 -0.000041138 20 6 0.000222947 0.000026376 -0.000112578 21 1 0.000047720 -0.000022910 0.000022599 22 6 0.000225366 -0.000026232 -0.000113474 23 1 0.000048399 0.000023549 0.000023056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344285 RMS 0.000080657 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 = 0.000000046 at pt 47 Maximum DWI gradient std dev = 0.066194454 at pt 379 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27928 NET REACTION COORDINATE UP TO THIS POINT = 12.84941 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442813 0.780220 1.740998 2 6 0 -1.917049 1.429765 0.462397 3 6 0 -1.921265 -1.429733 0.464145 4 6 0 -1.437179 -0.780106 1.738974 5 1 0 -0.437492 1.159165 1.970122 6 1 0 -2.072537 1.149885 2.562690 7 1 0 -0.426525 -1.152831 1.954776 8 1 0 -2.053818 -1.156025 2.567505 9 1 0 -1.926145 -2.518007 0.445581 10 1 0 -1.917510 2.518016 0.442101 11 6 0 -2.339495 -0.733106 -0.603748 12 1 0 -2.691935 -1.250507 -1.493337 13 6 0 -2.335829 0.733071 -0.605237 14 1 0 -2.683631 1.250426 -1.496699 15 8 0 1.853183 -0.000047 0.410809 16 6 0 1.578678 1.132818 -0.356346 17 8 0 1.732243 2.244574 0.064982 18 6 0 1.579201 -1.132836 -0.356635 19 8 0 1.732743 -2.244613 0.064685 20 6 0 1.101489 0.668329 -1.687088 21 1 0 0.815377 1.360741 -2.467394 22 6 0 1.101988 -0.668322 -1.687311 23 1 0 0.816262 -1.360692 -2.467800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510506 0.000000 3 C 2.596760 2.859502 0.000000 4 C 1.560337 2.596816 1.510478 0.000000 5 H 1.098530 2.129683 3.342446 2.193986 0.000000 6 H 1.099265 2.124556 3.328844 2.192499 1.739137 7 H 2.194362 3.334465 2.129061 1.098597 2.312072 8 H 2.192141 3.337138 2.125232 1.099101 2.886084 9 H 3.576313 3.947818 1.088443 2.220868 4.249931 10 H 2.220902 1.088440 3.947812 3.576339 2.524239 11 C 2.931215 2.448088 1.341865 2.510921 3.717944 12 H 4.018094 3.407228 2.111348 3.499075 4.783783 13 C 2.510881 1.341865 2.448095 2.931314 3.227649 14 H 3.499058 2.111366 3.407252 4.018244 4.131866 15 O 3.638930 4.032577 4.036497 3.633042 3.003735 16 C 3.694940 3.602586 4.414689 4.140656 3.078650 17 O 3.877414 3.760211 5.196920 4.690007 3.084707 18 C 4.146374 4.411519 3.607643 3.689789 3.838504 19 O 4.695082 5.194248 3.765020 3.872523 4.463890 20 C 4.270570 3.783073 4.262242 4.503409 3.998070 21 H 4.811132 4.006818 4.885681 5.229795 4.615394 22 C 4.508613 4.258850 3.787951 4.266063 4.368813 23 H 5.234588 4.883001 4.011873 4.807497 5.255163 6 7 8 9 10 6 H 0.000000 7 H 2.895067 0.000000 8 H 2.305990 1.738830 0.000000 9 H 4.237572 2.527892 2.524651 0.000000 10 H 2.528382 4.241030 4.246704 5.036031 0.000000 11 C 3.693677 3.222059 3.212058 2.111355 3.441171 12 H 4.753619 4.126876 4.111759 2.439752 4.306671 13 C 3.206060 3.708872 3.703311 3.441159 2.111382 14 H 4.106359 4.773138 4.765021 4.306661 2.439809 15 O 4.622144 2.984931 4.610020 4.541437 4.534286 16 C 4.674659 3.819203 5.194491 5.124002 3.844427 17 O 4.681158 4.446792 5.671063 6.017544 3.679359 18 C 5.202736 3.060385 4.663685 3.853530 5.117977 19 O 5.678275 3.070321 4.667674 3.688806 6.012440 20 C 5.326063 4.349094 5.602302 4.885446 4.131481 21 H 5.803986 5.236024 6.317958 5.571898 4.156094 22 C 5.607673 3.979435 5.319815 4.140066 4.878987 23 H 6.320917 4.598577 5.799444 4.165088 5.566454 11 12 13 14 15 11 C 0.000000 12 H 1.087790 0.000000 13 C 1.466182 2.202298 0.000000 14 H 2.202315 2.500950 1.087808 0.000000 15 O 4.375528 5.084045 4.372371 5.077889 0.000000 16 C 4.346833 5.021068 3.942728 4.413787 1.395444 17 O 5.088499 5.849555 4.391245 4.788227 2.274323 18 C 3.946774 4.421373 4.344061 5.015119 1.395438 19 O 4.394836 4.795149 5.086126 5.844449 2.274288 20 C 3.870144 4.255530 3.604128 3.834347 2.326573 21 H 4.220259 4.479803 3.713717 3.632833 3.348557 22 C 3.608616 3.843230 3.866959 4.248393 2.326584 23 H 3.718515 3.642686 4.217661 4.473279 3.348575 16 17 18 19 20 16 C 0.000000 17 O 1.198791 0.000000 18 C 2.265654 3.407063 0.000000 19 O 3.407059 4.489187 1.198806 0.000000 20 C 1.488063 2.439702 2.289653 3.457228 0.000000 21 H 2.256346 2.834560 3.355094 4.500173 1.081744 22 C 2.289718 3.457270 1.488020 2.439680 1.336652 23 H 3.355162 4.500217 2.256328 2.834561 2.192668 21 22 23 21 H 0.000000 22 C 2.192663 0.000000 23 H 2.721433 1.081748 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0611811 0.6824657 0.5789897 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 768.9776880748 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= 9.92D-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= 0.000688 0.000000 0.000132 Rot= 1.000000 0.000002 0.000128 -0.000002 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.709493887 A.U. after 13 cycles NFock= 13 Conv=0.56D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.84D-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= 1.15D-02 3.18D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.52D-04 2.03D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.11D-07 1.07D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.92D-10 3.32D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.97D-13 8.91D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.38D-16 2.67D-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 -0.000060631 0.000011907 0.000109255 2 6 0.000082654 -0.000006980 0.000051247 3 6 0.000032218 0.000009349 0.000058263 4 6 0.000000614 0.000001448 0.000083636 5 1 -0.000027859 -0.000002827 0.000014952 6 1 -0.000003574 -0.000008689 -0.000015154 7 1 -0.000000083 0.000003655 0.000005493 8 1 0.000002078 -0.000002473 0.000005722 9 1 0.000000779 0.000000683 0.000006207 10 1 0.000009289 -0.000000545 0.000004358 11 6 0.000132892 -0.000009035 0.000044129 12 1 0.000016281 0.000000451 0.000005952 13 6 0.000172277 0.000007338 0.000026075 14 1 0.000026704 -0.000004830 0.000010004 15 8 -0.000336517 -0.000001297 -0.000068771 16 6 -0.000079926 0.000015258 -0.000053198 17 8 -0.000203718 -0.000026541 -0.000036667 18 6 -0.000073855 -0.000015396 -0.000054860 19 8 -0.000197000 0.000026704 -0.000040169 20 6 0.000205919 0.000025828 -0.000100790 21 1 0.000044618 -0.000021998 0.000022955 22 6 0.000210857 -0.000025338 -0.000102551 23 1 0.000045983 0.000023327 0.000023912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336517 RMS 0.000078525 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 = 0.000000047 at pt 47 Maximum DWI gradient std dev = 0.068839362 at pt 570 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27917 NET REACTION COORDINATE UP TO THIS POINT = 13.12858 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447822 0.780207 1.748373 2 6 0 -1.910418 1.429736 0.465498 3 6 0 -1.919386 -1.429741 0.469152 4 6 0 -1.435868 -0.780051 1.744135 5 1 0 -0.446475 1.162395 1.989117 6 1 0 -2.088458 1.146453 2.563299 7 1 0 -0.423101 -1.149054 1.956674 8 1 0 -2.048840 -1.159543 2.573680 9 1 0 -1.926743 -2.518018 0.451561 10 1 0 -1.908376 2.517965 0.444286 11 6 0 -2.331313 -0.733184 -0.601209 12 1 0 -2.681703 -1.250594 -1.491594 13 6 0 -2.323518 0.733043 -0.604323 14 1 0 -2.664052 1.250363 -1.498622 15 8 0 1.837634 -0.000067 0.411703 16 6 0 1.573417 1.132861 -0.358916 17 8 0 1.722068 2.244592 0.064161 18 6 0 1.574502 -1.132836 -0.359489 19 8 0 1.723080 -2.244611 0.063587 20 6 0 1.114216 0.668343 -1.696040 21 1 0 0.838699 1.360782 -2.480151 22 6 0 1.115254 -0.668275 -1.696484 23 1 0 0.840542 -1.360633 -2.480960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510514 0.000000 3 C 2.596661 2.859494 0.000000 4 C 1.560309 2.596781 1.510453 0.000000 5 H 1.098509 2.129793 3.346481 2.193630 0.000000 6 H 1.099389 2.124316 3.324276 2.192788 1.739554 7 H 2.194423 3.329547 2.128469 1.098651 2.311795 8 H 2.192027 3.341849 2.125748 1.099042 2.881091 9 H 3.576224 3.947813 1.088444 2.220864 4.254494 10 H 2.220935 1.088437 3.947800 3.576280 2.522147 11 C 2.931116 2.448109 1.341845 2.510907 3.722314 12 H 4.017960 3.407236 2.111338 3.499066 4.788958 13 C 2.510825 1.341845 2.448123 2.931319 3.230103 14 H 3.499033 2.111375 3.407289 4.018269 4.133970 15 O 3.631767 4.011873 4.020257 3.619332 3.009436 16 C 3.700394 3.592339 4.410476 4.139789 3.097433 17 O 3.876751 3.744332 5.188924 4.684372 3.095026 18 C 4.151777 4.403640 3.603062 3.689447 3.855954 19 O 4.694959 5.183113 3.754471 3.866281 4.474631 20 C 4.294244 3.794783 4.277003 4.520572 4.032397 21 H 4.842072 4.029795 4.908406 5.253705 4.654609 22 C 4.531501 4.269720 3.805109 4.284691 4.401592 23 H 5.263749 4.902607 4.040438 4.834309 5.291850 6 7 8 9 10 6 H 0.000000 7 H 2.900131 0.000000 8 H 2.306359 1.738918 0.000000 9 H 4.232486 2.529895 2.522648 0.000000 10 H 2.530551 4.235610 4.251836 5.036022 0.000000 11 C 3.688648 3.218227 3.215819 2.111311 3.441207 12 H 4.747624 4.123367 4.115247 2.439709 4.306705 13 C 3.203121 3.703051 3.709047 3.441180 2.111367 14 H 4.103816 4.766354 4.771768 4.306685 2.439826 15 O 4.621479 2.969516 4.595999 4.529039 4.513772 16 C 4.684960 3.815125 5.193840 5.122198 3.832300 17 O 4.687400 4.438489 5.666178 6.012184 3.660513 18 C 5.211058 3.058642 4.661845 3.851655 5.109290 19 O 5.681170 3.064329 4.658897 3.680554 6.001211 20 C 5.350484 4.359885 5.619306 4.900257 4.139826 21 H 5.835287 5.251365 6.342801 5.593541 4.175863 22 C 5.630521 3.992900 5.337334 4.158052 4.886447 23 H 6.348942 4.618891 5.825663 4.194887 5.581858 11 12 13 14 15 11 C 0.000000 12 H 1.087784 0.000000 13 C 1.466251 2.202354 0.000000 14 H 2.202390 2.501029 1.087820 0.000000 15 O 4.352421 5.060707 4.345681 5.047583 0.000000 16 C 4.334483 5.006981 3.925071 4.389633 1.395418 17 O 5.073437 5.833515 4.370174 4.761180 2.274343 18 C 3.933642 4.405769 4.328511 4.994256 1.395400 19 O 4.377723 4.775852 5.068282 5.822565 2.274265 20 C 3.877448 4.258299 3.607499 3.827928 2.326518 21 H 4.238407 4.493302 3.729934 3.639349 3.348522 22 C 3.616997 3.846811 3.870616 4.243050 2.326540 23 H 3.740029 3.660213 4.232792 4.479338 3.348556 16 17 18 19 20 16 C 0.000000 17 O 1.198764 0.000000 18 C 2.265698 3.407091 0.000000 19 O 3.407084 4.489202 1.198796 0.000000 20 C 1.488134 2.439744 2.289645 3.457210 0.000000 21 H 2.256412 2.834604 3.355107 4.500176 1.081763 22 C 2.289780 3.457294 1.488046 2.439700 1.336618 23 H 3.355248 4.500264 2.256374 2.834609 2.192656 21 22 23 21 H 0.000000 22 C 2.192644 0.000000 23 H 2.721416 1.081771 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0605180 0.6839077 0.5802262 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 769.1870598089 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= 0.000696 0.000000 0.000127 Rot= 1.000000 0.000003 0.000119 -0.000004 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.709543963 A.U. after 13 cycles NFock= 13 Conv=0.65D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.85D-01 1.55D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.17D-02 3.19D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.52D-04 2.02D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.08D-07 1.06D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.97D-10 3.37D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.83D-13 8.39D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.26D-16 2.61D-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 -0.000085410 0.000022845 0.000128219 2 6 0.000116086 -0.000004319 0.000049736 3 6 0.000009194 0.000008879 0.000064140 4 6 0.000044822 0.000004552 0.000074544 5 1 -0.000058626 -0.000009281 0.000015869 6 1 0.000004382 -0.000021867 -0.000040133 7 1 0.000000255 0.000010975 -0.000003944 8 1 0.000015794 -0.000001660 0.000003796 9 1 -0.000003672 0.000002554 0.000006959 10 1 0.000014368 -0.000002375 0.000003134 11 6 0.000109093 -0.000006343 0.000049953 12 1 0.000010538 -0.000000738 0.000004723 13 6 0.000192927 0.000002423 0.000012234 14 1 0.000032545 -0.000008463 0.000013246 15 8 -0.000323769 -0.000002394 -0.000066819 16 6 -0.000083635 0.000014512 -0.000048904 17 8 -0.000203221 -0.000024556 -0.000033392 18 6 -0.000071312 -0.000014398 -0.000052215 19 8 -0.000190068 0.000025512 -0.000040331 20 6 0.000187820 0.000024507 -0.000091049 21 1 0.000040578 -0.000019851 0.000021417 22 6 0.000197997 -0.000023074 -0.000094548 23 1 0.000043311 0.000022560 0.000023365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323769 RMS 0.000077882 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 = 0.000000046 at pt 47 Maximum DWI gradient std dev = 0.093017818 at pt 108 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27861 NET REACTION COORDINATE UP TO THIS POINT = 13.40720 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455600 0.780113 1.756108 2 6 0 -1.901535 1.429656 0.467303 3 6 0 -1.919929 -1.429770 0.474668 4 6 0 -1.431069 -0.779926 1.747525 5 1 0 -0.461444 1.168876 2.015443 6 1 0 -2.113878 1.139317 2.560428 7 1 0 -0.413267 -1.141651 1.949134 8 1 0 -2.032814 -1.166275 2.582027 9 1 0 -1.932196 -2.518039 0.458956 10 1 0 -1.894517 2.517828 0.444290 11 6 0 -2.325769 -0.733304 -0.598062 12 1 0 -2.677071 -1.250701 -1.488088 13 6 0 -2.309776 0.732922 -0.604344 14 1 0 -2.640851 1.250152 -1.502271 15 8 0 1.823389 -0.000092 0.412354 16 6 0 1.568146 1.132941 -0.361096 17 8 0 1.712401 2.244636 0.063491 18 6 0 1.570298 -1.132797 -0.362199 19 8 0 1.714334 -2.244582 0.062417 20 6 0 1.125182 0.668405 -1.703758 21 1 0 0.859022 1.360888 -2.491066 22 6 0 1.127252 -0.668182 -1.704612 23 1 0 0.862698 -1.360505 -2.492620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510558 0.000000 3 C 2.596396 2.859494 0.000000 4 C 1.560256 2.596644 1.510445 0.000000 5 H 1.098516 2.130401 3.354717 2.193121 0.000000 6 H 1.099677 2.123808 3.314848 2.193294 1.740236 7 H 2.194742 3.319998 2.127696 1.098822 2.311980 8 H 2.191744 3.350843 2.126765 1.098980 2.871088 9 H 3.575969 3.947823 1.088452 2.220940 4.263696 10 H 2.221073 1.088438 3.947796 3.576085 2.518311 11 C 2.930826 2.448136 1.341835 2.510864 3.731542 12 H 4.017587 3.407245 2.111337 3.499049 4.799801 13 C 2.510693 1.341836 2.448159 2.931233 3.235687 14 H 3.498970 2.111405 3.407345 4.018204 4.138929 15 O 3.628521 3.990271 4.007530 3.603098 3.026028 16 C 3.708110 3.579521 4.408249 4.135291 3.125455 17 O 3.878919 3.726633 5.183064 4.676040 3.113355 18 C 4.159629 4.394072 3.601420 3.685601 3.883151 19 O 4.697431 5.170926 3.747232 3.857249 4.494444 20 C 4.317822 3.801845 4.291921 4.532486 4.074348 21 H 4.871680 4.046894 4.930103 5.271930 4.699907 22 C 4.554697 4.276878 3.822904 4.298225 4.442696 23 H 5.292300 4.918041 4.068490 4.855642 5.336080 6 7 8 9 10 6 H 0.000000 7 H 2.910081 0.000000 8 H 2.307118 1.738991 0.000000 9 H 4.222020 2.534209 2.518893 0.000000 10 H 2.535044 4.224978 4.261649 5.036029 0.000000 11 C 3.677998 3.211326 3.222771 2.111271 3.441269 12 H 4.734961 4.117183 4.121654 2.439665 4.306772 13 C 3.196767 3.692021 3.719760 3.441210 2.111389 14 H 4.098233 4.753425 4.784382 4.306724 2.439901 15 O 4.627586 2.944059 4.575780 4.521797 4.490408 16 C 4.700282 3.799596 5.187994 5.123918 3.815310 17 O 4.700728 4.420527 5.657205 6.010204 3.637238 18 C 5.222778 3.045796 4.653171 3.854952 5.097297 19 O 5.687359 3.050057 4.642446 3.678207 5.987503 20 C 5.375552 4.357379 5.630892 4.917145 4.141625 21 H 5.865563 5.253265 6.362824 5.616013 4.187697 22 C 5.653543 3.993399 5.348774 4.178902 4.888714 23 H 6.375140 4.626571 5.845832 4.226478 5.591882 11 12 13 14 15 11 C 0.000000 12 H 1.087777 0.000000 13 C 1.466327 2.202424 0.000000 14 H 2.202491 2.501156 1.087847 0.000000 15 O 4.332904 5.042802 4.319032 5.015809 0.000000 16 C 4.324535 4.997372 3.906080 4.362531 1.395399 17 O 5.060889 5.821705 4.348470 4.731957 2.274385 18 C 3.923591 4.395642 4.312136 4.971116 1.395353 19 O 4.363787 4.761965 5.050106 5.799057 2.274222 20 C 3.885411 4.264576 3.607188 3.816023 2.326438 21 H 4.255819 4.508915 3.741034 3.638556 3.348451 22 C 3.626576 3.854749 3.871284 4.233149 2.326478 23 H 3.761523 3.681183 4.244127 4.480087 3.348511 16 17 18 19 20 16 C 0.000000 17 O 1.198728 0.000000 18 C 2.265740 3.407120 0.000000 19 O 3.407110 4.489219 1.198796 0.000000 20 C 1.488204 2.439775 2.289594 3.457163 0.000000 21 H 2.256455 2.834613 3.355064 4.500139 1.081770 22 C 2.289862 3.457325 1.488029 2.439692 1.336589 23 H 3.355343 4.500305 2.256378 2.834624 2.192642 21 22 23 21 H 0.000000 22 C 2.192620 0.000000 23 H 2.721396 1.081784 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0600819 0.6853653 0.5814163 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 769.4173665923 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.89D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000643 0.000000 0.000114 Rot= 1.000000 0.000006 0.000101 -0.000010 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.709596615 A.U. after 13 cycles NFock= 13 Conv=0.68D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.85D-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= 1.19D-02 3.20D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.54D-04 2.02D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.05D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.15D-10 3.34D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.71D-13 8.17D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.18D-16 2.58D-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 -0.000139569 0.000048276 0.000191698 2 6 0.000179186 0.000002535 0.000061028 3 6 -0.000036409 0.000004541 0.000094276 4 6 0.000130623 0.000000422 0.000084221 5 1 -0.000144897 -0.000033724 0.000012498 6 1 0.000036100 -0.000058792 -0.000107938 7 1 -0.000032199 0.000038704 -0.000028400 8 1 0.000060957 0.000013987 -0.000026871 9 1 -0.000012811 0.000009392 0.000009398 10 1 0.000023758 -0.000009259 0.000001183 11 6 0.000059518 0.000005405 0.000061300 12 1 0.000000804 0.000000125 0.000006079 13 6 0.000231980 -0.000013626 -0.000013792 14 1 0.000044471 -0.000016909 0.000020267 15 8 -0.000304093 -0.000003659 -0.000055970 16 6 -0.000086533 0.000012268 -0.000042825 17 8 -0.000201659 -0.000019075 -0.000027727 18 6 -0.000062950 -0.000011166 -0.000049785 19 8 -0.000177118 0.000022145 -0.000041031 20 6 0.000168087 0.000020397 -0.000086768 21 1 0.000034645 -0.000014759 0.000014813 22 6 0.000188426 -0.000016726 -0.000093691 23 1 0.000039685 0.000019499 0.000018037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304093 RMS 0.000086172 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 = 0.000000072 at pt 5 Maximum DWI gradient std dev = 0.198889719 at pt 118 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27713 NET REACTION COORDINATE UP TO THIS POINT = 13.68432 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466874 0.779767 1.763696 2 6 0 -1.890859 1.429483 0.467498 3 6 0 -1.923860 -1.429811 0.480506 4 6 0 -1.422491 -0.779605 1.748349 5 1 0 -0.483979 1.178739 2.049252 6 1 0 -2.149960 1.127420 2.552911 7 1 0 -0.396507 -1.129670 1.929907 8 1 0 -2.003900 -1.176317 2.592314 9 1 0 -1.943753 -2.518019 0.467683 10 1 0 -1.876078 2.517517 0.441755 11 6 0 -2.324452 -0.733438 -0.594276 12 1 0 -2.680442 -1.250719 -1.482512 13 6 0 -2.295673 0.732646 -0.605407 14 1 0 -2.615204 1.249657 -1.507675 15 8 0 1.812422 -0.000111 0.412656 16 6 0 1.563664 1.133071 -0.362676 17 8 0 1.704593 2.244721 0.063014 18 6 0 1.567389 -1.132700 -0.364546 19 8 0 1.707796 -2.244512 0.061244 20 6 0 1.133194 0.668533 -1.709468 21 1 0 0.873942 1.361076 -2.499017 22 6 0 1.136804 -0.668026 -1.710915 23 1 0 0.880351 -1.360292 -2.501645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510637 0.000000 3 C 2.595697 2.859514 0.000000 4 C 1.560078 2.596154 1.510485 0.000000 5 H 1.098547 2.131696 3.367307 2.192364 0.000000 6 H 1.100149 2.123045 3.299304 2.193917 1.741206 7 H 2.195282 3.304692 2.126888 1.099160 2.313147 8 H 2.191179 3.364195 2.128473 1.098951 2.855059 9 H 3.575256 3.947856 1.088465 2.221240 4.277654 10 H 2.221430 1.088440 3.947808 3.575464 2.512830 11 C 2.930061 2.448181 1.341852 2.510689 3.745931 12 H 4.016651 3.407266 2.111381 3.498979 4.816646 13 C 2.510335 1.341858 2.448198 2.930788 3.244758 14 H 3.498760 2.111474 3.407399 4.017731 4.147153 15 O 3.631433 3.970017 4.001056 3.585575 3.056402 16 C 3.718930 3.565217 4.409324 4.126969 3.164225 17 O 3.885436 3.708840 5.180941 4.665357 3.141863 18 C 4.170576 4.383670 3.604332 3.678096 3.921388 19 O 4.703524 5.158836 3.745456 3.845903 4.524898 20 C 4.340000 3.803041 4.306345 4.537083 4.123534 21 H 4.897761 4.055738 4.949172 5.281689 4.750152 22 C 4.576917 4.279225 3.840612 4.304526 4.491807 23 H 5.318125 4.927298 4.094101 4.868545 5.386905 6 7 8 9 10 6 H 0.000000 7 H 2.925267 0.000000 8 H 2.308698 1.739158 0.000000 9 H 4.204750 2.541571 2.513531 0.000000 10 H 2.542511 4.207815 4.276172 5.036058 0.000000 11 C 3.660331 3.200855 3.233148 2.111260 3.441382 12 H 4.713978 4.107994 4.131277 2.439676 4.306903 13 C 3.186229 3.674626 3.735597 3.441248 2.111487 14 H 4.088979 4.732947 4.803014 4.306769 2.440093 15 O 4.642466 2.908148 4.549580 4.522360 4.465908 16 C 4.721406 3.770703 5.176171 5.130490 3.794157 17 O 4.722873 4.391631 5.643915 6.013142 3.610965 18 C 5.238166 3.020168 4.636705 3.865208 5.082487 19 O 5.697421 3.027022 4.617796 3.684265 5.972090 20 C 5.399773 4.338038 5.634727 4.935757 4.135483 21 H 5.892415 5.237674 6.375106 5.638093 4.189046 22 C 5.675090 3.977404 5.351650 4.202213 4.884581 23 H 6.396877 4.617598 5.856720 4.258263 5.594543 11 12 13 14 15 11 C 0.000000 12 H 1.087783 0.000000 13 C 1.466408 2.202520 0.000000 14 H 2.202611 2.501353 1.087882 0.000000 15 O 4.320348 5.034035 4.295327 4.985325 0.000000 16 C 4.319136 4.994889 3.887639 4.334461 1.395393 17 O 5.053184 5.816811 4.328428 4.702964 2.274455 18 C 3.919007 4.394069 4.296601 4.947368 1.395293 19 O 4.355694 4.756830 5.033454 5.775729 2.274153 20 C 3.894161 4.275377 3.602803 3.798540 2.326338 21 H 4.271387 4.526411 3.745282 3.628955 3.348345 22 C 3.637507 3.868212 3.868582 4.218576 2.326397 23 H 3.781768 3.705386 4.250087 4.474228 3.348433 16 17 18 19 20 16 C 0.000000 17 O 1.198682 0.000000 18 C 2.265775 3.407140 0.000000 19 O 3.407132 4.489234 1.198807 0.000000 20 C 1.488270 2.439787 2.289494 3.457083 0.000000 21 H 2.256470 2.834575 3.354959 4.500057 1.081765 22 C 2.289958 3.457355 1.487962 2.439648 1.336565 23 H 3.355438 4.500330 2.256327 2.834592 2.192625 21 22 23 21 H 0.000000 22 C 2.192592 0.000000 23 H 2.721377 1.081783 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0599400 0.6865178 0.5823271 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 769.6182674470 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= 9.91D-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= 0.000488 -0.000001 0.000085 Rot= 1.000000 0.000006 0.000072 -0.000019 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.709661484 A.U. after 13 cycles NFock= 13 Conv=0.60D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.85D-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= 1.20D-02 3.21D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.58D-04 2.01D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.02D-07 1.04D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.39D-10 3.15D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.95D-13 7.96D-08. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.02D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-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 -0.000233277 0.000081887 0.000310737 2 6 0.000271602 0.000011877 0.000084706 3 6 -0.000101170 -0.000006459 0.000163691 4 6 0.000265951 -0.000021822 0.000122499 5 1 -0.000289651 -0.000080284 0.000002712 6 1 0.000095054 -0.000122164 -0.000218504 7 1 -0.000125186 0.000096675 -0.000071609 8 1 0.000150771 0.000054709 -0.000109129 9 1 -0.000026721 0.000022262 0.000014926 10 1 0.000037684 -0.000022611 -0.000002166 11 6 -0.000018449 0.000029960 0.000077826 12 1 -0.000011073 0.000006994 0.000016049 13 6 0.000294043 -0.000043504 -0.000050871 14 1 0.000061881 -0.000028298 0.000027004 15 8 -0.000275764 -0.000003329 -0.000037206 16 6 -0.000086795 0.000008589 -0.000034908 17 8 -0.000198897 -0.000009429 -0.000020384 18 6 -0.000047484 -0.000005185 -0.000049364 19 8 -0.000158846 0.000016587 -0.000043098 20 6 0.000148846 0.000013193 -0.000089738 21 1 0.000027448 -0.000007232 0.000003185 22 6 0.000184969 -0.000005398 -0.000102497 23 1 0.000035066 0.000012987 0.000006139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310737 RMS 0.000116412 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 = 0.000000234 at pt 9 Maximum DWI gradient std dev = 0.301912925 at pt 80 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27704 NET REACTION COORDINATE UP TO THIS POINT = 13.96137 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480707 0.778980 1.770624 2 6 0 -1.879799 1.429199 0.466715 3 6 0 -1.930148 -1.429831 0.486297 4 6 0 -1.411930 -0.778935 1.747066 5 1 0 -0.512302 1.189976 2.086770 6 1 0 -2.192277 1.111693 2.541571 7 1 0 -0.376443 -1.114125 1.902993 8 1 0 -1.967128 -1.187642 2.602757 9 1 0 -1.959140 -2.517871 0.476936 10 1 0 -1.855613 2.516973 0.437800 11 6 0 -2.326573 -0.733507 -0.590143 12 1 0 -2.689780 -1.250468 -1.475654 13 6 0 -2.282394 0.732201 -0.607014 14 1 0 -2.589431 1.248792 -1.513883 15 8 0 1.805140 -0.000115 0.412607 16 6 0 1.560368 1.133237 -0.363756 17 8 0 1.699024 2.244839 0.062664 18 6 0 1.565901 -1.132553 -0.366508 19 8 0 1.703595 -2.244403 0.060118 20 6 0 1.138457 0.668713 -1.713346 21 1 0 0.883636 1.361329 -2.504267 22 6 0 1.143856 -0.667819 -1.715470 23 1 0 0.893214 -1.360012 -2.508122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510707 0.000000 3 C 2.594290 2.859540 0.000000 4 C 1.559611 2.595006 1.510548 0.000000 5 H 1.098487 2.133507 3.381596 2.191196 0.000000 6 H 1.100632 2.122141 3.279056 2.194232 1.742209 7 H 2.195625 3.285038 2.126193 1.099499 2.315408 8 H 2.190127 3.379077 2.130593 1.098860 2.834755 9 H 3.573759 3.947880 1.088466 2.221839 4.293372 10 H 2.222070 1.088427 3.947806 3.574079 2.506892 11 C 2.928536 2.448234 1.341918 2.510215 3.762609 12 H 4.014827 3.407269 2.111508 3.498739 4.836119 13 C 2.509592 1.341932 2.448222 2.929665 3.255650 14 H 3.498282 2.111609 3.407403 4.016463 4.157237 15 O 3.639778 3.952802 4.000237 3.568877 3.096720 16 C 3.732185 3.551341 4.413118 4.116616 3.210024 17 O 3.895709 3.692763 5.182041 4.653864 3.178002 18 C 4.183671 4.373749 3.610818 3.668748 3.966313 19 O 4.712372 5.147950 3.748232 3.834043 4.562069 20 C 4.360071 3.800115 4.319566 4.535924 4.175835 21 H 4.919749 4.058068 4.965020 5.284334 4.801627 22 C 4.597217 4.278073 3.857194 4.305060 4.544369 23 H 5.340267 4.931426 4.116162 4.874214 5.439756 6 7 8 9 10 6 H 0.000000 7 H 2.942670 0.000000 8 H 2.311142 1.739355 0.000000 9 H 4.182201 2.551288 2.507725 0.000000 10 H 2.552256 4.185643 4.292278 5.036060 0.000000 11 C 3.637366 3.188041 3.245004 2.111308 3.441524 12 H 4.686728 4.096996 4.142416 2.439827 4.307058 13 C 3.172653 3.652630 3.753375 3.441281 2.111678 14 H 4.077160 4.706988 4.823919 4.306783 2.440458 15 O 4.663470 2.867329 4.520729 4.529133 4.442688 16 C 4.745918 3.733634 5.160418 5.140457 3.771756 17 O 4.750918 4.356261 5.628025 6.019733 3.584721 18 C 5.255233 2.987251 4.615394 3.880260 5.066824 19 O 5.709537 3.000045 4.588678 3.696506 5.956619 20 C 5.421655 4.307127 5.632003 4.954469 4.124069 21 H 5.914731 5.209569 6.380110 5.658369 4.182673 22 C 5.693756 3.950161 5.347479 4.225864 4.876093 23 H 6.413189 4.596784 5.859382 4.288022 5.591558 11 12 13 14 15 11 C 0.000000 12 H 1.087796 0.000000 13 C 1.466471 2.202607 0.000000 14 H 2.202703 2.501566 1.087910 0.000000 15 O 4.314443 5.033212 4.275962 4.958164 0.000000 16 C 4.317903 4.998212 3.871282 4.307781 1.395399 17 O 5.049963 5.817662 4.311407 4.676371 2.274541 18 C 3.919260 4.399423 4.283051 4.924841 1.395232 19 O 4.352918 4.759017 5.019298 5.754126 2.274069 20 C 3.903106 4.288957 3.595862 3.778019 2.326257 21 H 4.284582 4.544098 3.744211 3.613270 3.348261 22 C 3.648911 3.885068 3.863667 4.201365 2.326336 23 H 3.799761 3.730393 4.251595 4.463540 3.348371 16 17 18 19 20 16 C 0.000000 17 O 1.198631 0.000000 18 C 2.265799 3.407152 0.000000 19 O 3.407145 4.489244 1.198824 0.000000 20 C 1.488349 2.439798 2.289375 3.456993 0.000000 21 H 2.256497 2.834534 3.354839 4.499967 1.081761 22 C 2.290069 3.457390 1.487884 2.439598 1.336545 23 H 3.355547 4.500358 2.256270 2.834558 2.192611 21 22 23 21 H 0.000000 22 C 2.192568 0.000000 23 H 2.721361 1.081781 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0601001 0.6872202 0.5828728 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 769.7697122840 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= 9.98D-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= 0.000303 0.000000 0.000052 Rot= 1.000000 0.000001 0.000053 -0.000030 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.709750718 A.U. after 13 cycles NFock= 13 Conv=0.47D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.86D-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= 1.20D-02 3.23D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.63D-04 1.99D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.01D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.72D-10 2.83D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.38D-13 7.71D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.36D-16 2.54D-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 -0.000372534 0.000096969 0.000426232 2 6 0.000364949 0.000015479 0.000096930 3 6 -0.000177451 -0.000015306 0.000240523 4 6 0.000405945 -0.000038425 0.000138947 5 1 -0.000407181 -0.000116677 -0.000002717 6 1 0.000133078 -0.000176381 -0.000304675 7 1 -0.000210388 0.000150274 -0.000108796 8 1 0.000233078 0.000088226 -0.000182560 9 1 -0.000042684 0.000031801 0.000022766 10 1 0.000053858 -0.000033571 -0.000006407 11 6 -0.000106283 0.000050786 0.000104882 12 1 -0.000023719 0.000015173 0.000030382 13 6 0.000374137 -0.000069115 -0.000083046 14 1 0.000080466 -0.000035612 0.000027152 15 8 -0.000241345 -0.000001599 -0.000029632 16 6 -0.000083979 0.000006823 -0.000030617 17 8 -0.000193842 -0.000001228 -0.000017420 18 6 -0.000026390 0.000000065 -0.000055134 19 8 -0.000136583 0.000013458 -0.000051434 20 6 0.000134053 0.000008937 -0.000093002 21 1 0.000022041 -0.000002121 -0.000004913 22 6 0.000188823 0.000004580 -0.000113378 23 1 0.000031950 0.000007464 -0.000004084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426232 RMS 0.000154369 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 = 0.000000487 at pt 13 Maximum DWI gradient std dev = 0.287985830 at pt 57 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27845 NET REACTION COORDINATE UP TO THIS POINT = 14.23982 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496093 0.777712 1.776965 2 6 0 -1.868989 1.428807 0.465682 3 6 0 -1.937493 -1.429811 0.492046 4 6 0 -1.401062 -0.777867 1.744697 5 1 0 -0.544327 1.200955 2.125284 6 1 0 -2.237033 1.093469 2.527714 7 1 0 -0.356330 -1.096344 1.873178 8 1 0 -1.927669 -1.198630 2.612290 9 1 0 -1.976120 -2.517561 0.486402 10 1 0 -1.834601 2.516183 0.433485 11 6 0 -2.330498 -0.733476 -0.585790 12 1 0 -2.702049 -1.249892 -1.468164 13 6 0 -2.269869 0.731605 -0.608715 14 1 0 -2.563966 1.247549 -1.520261 15 8 0 1.800401 -0.000104 0.412254 16 6 0 1.557988 1.133426 -0.364608 17 8 0 1.694970 2.244978 0.062334 18 6 0 1.565420 -1.132375 -0.368302 19 8 0 1.700965 -2.244270 0.058946 20 6 0 1.142100 0.668935 -1.716180 21 1 0 0.890120 1.361634 -2.507941 22 6 0 1.149382 -0.667566 -1.719024 23 1 0 0.903035 -1.359676 -2.513098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510774 0.000000 3 C 2.592105 2.859560 0.000000 4 C 1.558813 2.593115 1.510604 0.000000 5 H 1.098326 2.135632 3.395484 2.189653 0.000000 6 H 1.101053 2.121293 3.255858 2.194052 1.743203 7 H 2.195542 3.262755 2.125747 1.099727 2.318725 8 H 2.188597 3.393346 2.132833 1.098670 2.812263 9 H 3.571387 3.947876 1.088450 2.222731 4.308518 10 H 2.223018 1.088397 3.947770 3.571835 2.501363 11 C 2.926181 2.448276 1.342038 2.509381 3.779201 12 H 4.012028 3.407225 2.111715 3.498264 4.855439 13 C 2.508451 1.342060 2.448238 2.927777 3.266885 14 H 3.497542 2.111828 3.407360 4.014300 4.167867 15 O 3.651617 3.938155 4.002784 3.553827 3.142414 16 C 3.747036 3.538474 4.418419 4.105872 3.259425 17 O 3.908416 3.678400 5.184932 4.642559 3.218726 18 C 4.198031 4.364670 3.619263 3.659297 4.014154 19 O 4.722833 5.138239 3.753572 3.822914 4.602246 20 C 4.378808 3.795337 4.331847 4.531951 4.228939 21 H 4.939170 4.057047 4.978703 5.283172 4.852858 22 C 4.616200 4.275310 3.872808 4.302824 4.597687 23 H 5.359933 4.932837 4.135748 4.876083 5.492384 6 7 8 9 10 6 H 0.000000 7 H 2.959855 0.000000 8 H 2.314428 1.739499 0.000000 9 H 4.156269 2.562562 2.502264 0.000000 10 H 2.563565 4.160332 4.307632 5.036012 0.000000 11 C 3.611146 3.174199 3.256740 2.111430 3.441675 12 H 4.655601 4.085406 4.153601 2.440141 4.307210 13 C 3.157406 3.628061 3.770647 3.441315 2.111956 14 H 4.064078 4.677918 4.844238 4.306775 2.441010 15 O 4.687424 2.826222 4.491674 4.539295 4.421018 16 C 4.771719 3.693802 5.142977 5.152072 3.749485 17 O 4.781706 4.318729 5.611081 6.028143 3.559379 18 C 5.272565 2.952736 4.592384 3.897661 5.051236 19 O 5.722163 2.973489 4.558500 3.711922 5.941585 20 C 5.441452 4.271416 5.625561 4.972768 4.110248 21 H 5.933702 5.175857 6.380568 5.677110 4.172418 22 C 5.709976 3.918537 5.339527 4.249135 4.865563 23 H 6.425553 4.571079 5.857340 4.315928 5.585632 11 12 13 14 15 11 C 0.000000 12 H 1.087805 0.000000 13 C 1.466514 2.202672 0.000000 14 H 2.202772 2.501798 1.087937 0.000000 15 O 4.312570 5.036864 4.259680 4.933452 0.000000 16 C 4.319094 5.004594 3.856623 4.282413 1.395410 17 O 5.049321 5.821539 4.296575 4.651667 2.274633 18 C 3.922321 4.408492 4.271026 4.903353 1.395178 19 O 4.353261 4.765227 5.006908 5.733789 2.273983 20 C 3.911966 4.303592 3.587749 3.756076 2.326200 21 H 4.296107 4.561238 3.740258 3.594334 3.348205 22 C 3.660345 3.903275 3.857686 4.182836 2.326301 23 H 3.816069 3.755073 4.250582 4.450106 3.348341 16 17 18 19 20 16 C 0.000000 17 O 1.198579 0.000000 18 C 2.265816 3.407161 0.000000 19 O 3.407150 4.489254 1.198843 0.000000 20 C 1.488442 2.439813 2.289256 3.456901 0.000000 21 H 2.256546 2.834500 3.354723 4.499880 1.081763 22 C 2.290190 3.457429 1.487812 2.439553 1.336524 23 H 3.355671 4.500393 2.256229 2.834539 2.192600 21 22 23 21 H 0.000000 22 C 2.192546 0.000000 23 H 2.721345 1.081784 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0605144 0.6875536 0.5831313 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 769.8839502708 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= 0.000164 0.000001 0.000031 Rot= 1.000000 -0.000006 0.000047 -0.000040 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.709869166 A.U. after 13 cycles NFock= 13 Conv=0.38D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.86D-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= 1.20D-02 3.26D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.68D-04 1.96D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.09D-07 1.02D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.13D-10 2.82D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.92D-13 7.46D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.96D-16 2.49D-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 -0.000534567 0.000088901 0.000502614 2 6 0.000440845 0.000013541 0.000100395 3 6 -0.000253819 -0.000016687 0.000299647 4 6 0.000502429 -0.000026683 0.000119914 5 1 -0.000472614 -0.000132495 -0.000002610 6 1 0.000142217 -0.000207414 -0.000348281 7 1 -0.000245844 0.000177631 -0.000124309 8 1 0.000275669 0.000099062 -0.000211381 9 1 -0.000057642 0.000036156 0.000030896 10 1 0.000069551 -0.000039987 -0.000009457 11 6 -0.000184223 0.000061909 0.000140952 12 1 -0.000036146 0.000020298 0.000041710 13 6 0.000458307 -0.000085001 -0.000103471 14 1 0.000098548 -0.000040181 0.000025113 15 8 -0.000199700 -0.000000878 -0.000038399 16 6 -0.000077285 0.000007485 -0.000033001 17 8 -0.000185259 0.000003450 -0.000021001 18 6 -0.000001933 0.000003286 -0.000066412 19 8 -0.000109447 0.000013020 -0.000067095 20 6 0.000124291 0.000008721 -0.000095237 21 1 0.000018670 0.000000064 -0.000008000 22 6 0.000197110 0.000010862 -0.000123281 23 1 0.000030841 0.000004941 -0.000009304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534567 RMS 0.000183919 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 = 0.000000756 at pt 11 Maximum DWI gradient std dev = 0.243210368 at pt 55 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27907 NET REACTION COORDINATE UP TO THIS POINT = 14.51889 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512583 0.776020 1.782926 2 6 0 -1.858436 1.428314 0.464753 3 6 0 -1.945330 -1.429726 0.497927 4 6 0 -1.390822 -0.776394 1.742013 5 1 0 -0.579000 1.211048 2.163766 6 1 0 -2.282594 1.073667 2.512069 7 1 0 -0.337777 -1.077241 1.843356 8 1 0 -1.888439 -1.208552 2.620744 9 1 0 -1.993889 -2.517064 0.496186 10 1 0 -1.813218 2.515149 0.429247 11 6 0 -2.335278 -0.733341 -0.581195 12 1 0 -2.715639 -1.249007 -1.460256 13 6 0 -2.257605 0.730864 -0.610335 14 1 0 -2.538230 1.245913 -1.526658 15 8 0 1.797279 -0.000089 0.411597 16 6 0 1.556237 1.133621 -0.365446 17 8 0 1.691796 2.245127 0.061929 18 6 0 1.565636 -1.132185 -0.370120 19 8 0 1.699329 -2.244131 0.057618 20 6 0 1.144943 0.669184 -1.718544 21 1 0 0.894886 1.361975 -2.510840 22 6 0 1.154168 -0.667281 -1.722139 23 1 0 0.911255 -1.359295 -2.517361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510855 0.000000 3 C 2.589172 2.859554 0.000000 4 C 1.557719 2.590520 1.510654 0.000000 5 H 1.098119 2.137945 3.408162 2.187888 0.000000 6 H 1.101435 2.120657 3.230711 2.193391 1.744254 7 H 2.195084 3.238944 2.125712 1.099855 2.323169 8 H 2.186718 3.406210 2.135066 1.098432 2.788894 9 H 3.568159 3.947828 1.088423 2.223895 4.322217 10 H 2.224275 1.088355 3.947685 3.568757 2.496504 11 C 2.923024 2.448293 1.342206 2.508216 3.794730 12 H 4.008280 3.407126 2.111993 3.497575 4.873462 13 C 2.506950 1.342232 2.448246 2.925180 3.277793 14 H 3.496584 2.112133 3.407275 4.011294 4.178401 15 O 3.665798 3.925228 4.007298 3.540712 3.191183 16 C 3.763115 3.526481 4.424605 4.095692 3.310913 17 O 3.922773 3.665187 5.188769 4.631932 3.262446 18 C 4.213347 4.356311 3.628901 3.650800 4.063347 19 O 4.734382 5.129357 3.760407 3.813197 4.643803 20 C 4.397062 3.789901 4.343726 4.527169 4.282281 21 H 4.957386 4.054545 4.991302 5.280515 4.903780 22 C 4.634669 4.271978 3.888046 4.299910 4.651048 23 H 5.378386 4.933048 4.154154 4.876638 5.544409 6 7 8 9 10 6 H 0.000000 7 H 2.975885 0.000000 8 H 2.318554 1.739577 0.000000 9 H 4.128012 2.575008 2.497413 0.000000 10 H 2.576108 4.133025 4.321374 5.035901 0.000000 11 C 3.582783 3.160178 3.267706 2.111626 3.441835 12 H 4.621873 4.074013 4.164187 2.440605 4.307373 13 C 3.141264 3.602163 3.786487 3.441362 2.112317 14 H 4.050474 4.647153 4.862877 4.306763 2.441755 15 O 4.712780 2.787230 4.463769 4.551403 4.400275 16 C 4.797948 3.654313 5.125319 5.164620 3.727382 17 O 4.813655 4.281445 5.594061 6.037492 3.534538 18 C 5.289770 2.919842 4.569654 3.916452 5.035741 19 O 5.734790 2.949626 4.529251 3.729167 5.926790 20 C 5.459826 4.235043 5.617537 4.990939 4.095279 21 H 5.950555 5.140842 6.378688 5.695100 4.160258 22 C 5.724573 3.886736 5.330203 4.272344 4.854039 23 H 6.435459 4.544831 5.853301 4.343012 5.578223 11 12 13 14 15 11 C 0.000000 12 H 1.087812 0.000000 13 C 1.466553 2.202737 0.000000 14 H 2.202847 2.502102 1.087968 0.000000 15 O 4.312925 5.042822 4.245082 4.909785 0.000000 16 C 4.321572 5.012429 3.842860 4.257426 1.395419 17 O 5.049970 5.826791 4.282838 4.627651 2.274728 18 C 3.926928 4.419429 4.259792 4.882074 1.395128 19 O 4.355298 4.773484 4.995406 5.713777 2.273900 20 C 3.920788 4.318595 3.579003 3.732987 2.326150 21 H 4.306720 4.577864 3.734758 3.573285 3.348159 22 C 3.671832 3.922039 3.851118 4.163211 2.326277 23 H 3.831519 3.779417 4.248198 4.434811 3.348325 16 17 18 19 20 16 C 0.000000 17 O 1.198528 0.000000 18 C 2.265830 3.407171 0.000000 19 O 3.407150 4.489266 1.198857 0.000000 20 C 1.488537 2.439821 2.289140 3.456805 0.000000 21 H 2.256601 2.834460 3.354612 4.499790 1.081767 22 C 2.290311 3.457464 1.487748 2.439507 1.336501 23 H 3.355797 4.500426 2.256199 2.834522 2.192589 21 22 23 21 H 0.000000 22 C 2.192523 0.000000 23 H 2.721328 1.081790 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0611408 0.6875924 0.5831666 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 769.9687928289 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= 0.000064 0.000000 0.000026 Rot= 1.000000 -0.000006 0.000049 -0.000042 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.710012838 A.U. after 13 cycles NFock= 13 Conv=0.34D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.86D-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= 1.19D-02 3.28D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.74D-04 2.03D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D-07 1.00D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.57D-10 3.19D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.53D-13 7.22D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.69D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000686461 0.000074078 0.000544778 2 6 0.000492764 0.000008779 0.000108142 3 6 -0.000317882 -0.000013856 0.000341773 4 6 0.000532557 0.000003804 0.000098441 5 1 -0.000508087 -0.000139750 -0.000005049 6 1 0.000143528 -0.000221762 -0.000367944 7 1 -0.000245596 0.000184420 -0.000127113 8 1 0.000283450 0.000097613 -0.000211549 9 1 -0.000069166 0.000039159 0.000038155 10 1 0.000082362 -0.000045435 -0.000010209 11 6 -0.000239607 0.000069256 0.000176298 12 1 -0.000045472 0.000023514 0.000049233 13 6 0.000531431 -0.000095990 -0.000113332 14 1 0.000114728 -0.000045162 0.000025473 15 8 -0.000150002 0.000000949 -0.000055661 16 6 -0.000064846 0.000008114 -0.000040254 17 8 -0.000173860 0.000005466 -0.000028879 18 6 0.000024806 0.000004458 -0.000080826 19 8 -0.000076885 0.000012943 -0.000088021 20 6 0.000119048 0.000009787 -0.000099012 21 1 0.000016308 0.000000993 -0.000009123 22 6 0.000206423 0.000014667 -0.000133357 23 1 0.000030459 0.000003956 -0.000011963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686461 RMS 0.000204036 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 = 0.000000855 at pt 11 Maximum DWI gradient std dev = 0.213502110 at pt 183 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27923 NET REACTION COORDINATE UP TO THIS POINT = 14.79812 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530009 0.773974 1.788630 2 6 0 -1.848099 1.427718 0.464089 3 6 0 -1.953532 -1.429553 0.504064 4 6 0 -1.381714 -0.774536 1.739461 5 1 0 -0.615810 1.220032 2.201709 6 1 0 -2.328239 1.052879 2.495015 7 1 0 -0.321444 -1.057372 1.814814 8 1 0 -1.850887 -1.217172 2.628263 9 1 0 -2.012298 -2.516351 0.506414 10 1 0 -1.791426 2.513853 0.425288 11 6 0 -2.340452 -0.733090 -0.576351 12 1 0 -2.729755 -1.247813 -1.452051 13 6 0 -2.245248 0.729980 -0.611815 14 1 0 -2.511709 1.243867 -1.533049 15 8 0 1.795303 -0.000069 0.410636 16 6 0 1.554972 1.133812 -0.366382 17 8 0 1.689150 2.245274 0.061403 18 6 0 1.566415 -1.131995 -0.372070 19 8 0 1.698421 -2.243998 0.056067 20 6 0 1.147437 0.669445 -1.720745 21 1 0 0.898734 1.362336 -2.513387 22 6 0 1.158658 -0.666976 -1.725112 23 1 0 0.918664 -1.358889 -2.521320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510951 0.000000 3 C 2.585539 2.859495 0.000000 4 C 1.556371 2.587280 1.510705 0.000000 5 H 1.097890 2.140326 3.419327 2.185997 0.000000 6 H 1.101789 2.120307 3.204178 2.192309 1.745389 7 H 2.194343 3.214157 2.126098 1.099930 2.328714 8 H 2.184630 3.417470 2.137256 1.098189 2.765380 9 H 3.564115 3.947713 1.088388 2.225300 4.334139 10 H 2.225808 1.088304 3.947522 3.564887 2.492332 11 C 2.919108 2.448268 1.342410 2.506767 3.808765 12 H 4.003627 3.406960 2.112331 3.496707 4.889682 13 C 2.505123 1.342436 2.448238 2.921945 3.288029 14 H 3.495438 2.112520 3.407135 4.007514 4.188487 15 O 3.681808 3.913542 4.013218 3.529733 3.241921 16 C 3.780299 3.515246 4.431492 4.086623 3.363750 17 O 3.938403 3.652764 5.193210 4.622265 3.308303 18 C 4.229561 4.348586 3.639530 3.643872 4.113207 19 O 4.746860 5.121111 3.768392 3.805307 4.686037 20 C 4.415354 3.784403 4.355637 4.522688 4.335646 21 H 4.975170 4.051510 5.003507 5.277631 4.954415 22 C 4.653133 4.268598 3.903393 4.297479 4.704196 23 H 5.396366 4.932831 4.172224 4.877239 5.595752 6 7 8 9 10 6 H 0.000000 7 H 2.990495 0.000000 8 H 2.323521 1.739664 0.000000 9 H 4.098019 2.588342 2.493224 0.000000 10 H 2.589668 4.104300 4.333264 5.035704 0.000000 11 C 3.552903 3.146302 3.277736 2.111891 3.441997 12 H 4.586254 4.063082 4.174004 2.441213 4.307550 13 C 3.124667 3.575497 3.800662 3.441420 2.112756 14 H 4.036761 4.615317 4.879541 4.306746 2.442694 15 O 4.738875 2.751404 4.437782 4.564939 4.380028 16 C 4.824258 3.616606 5.108317 5.177922 3.705352 17 O 4.845997 4.245517 5.577559 6.047464 3.509837 18 C 5.306806 2.889990 4.548320 3.936415 5.020267 19 O 5.747334 2.929356 4.502016 3.747855 5.912064 20 C 5.477223 4.199962 5.609201 5.009336 4.079732 21 H 5.966005 5.106579 6.375802 5.712925 4.147140 22 C 5.738103 3.856707 5.320898 4.295911 4.841992 23 H 6.443805 4.520048 5.848820 4.370060 5.570028 11 12 13 14 15 11 C 0.000000 12 H 1.087818 0.000000 13 C 1.466593 2.202819 0.000000 14 H 2.202944 2.502514 1.088004 0.000000 15 O 4.314618 5.050012 4.231363 4.886271 0.000000 16 C 4.324782 5.020927 3.829489 4.232153 1.395422 17 O 5.051244 5.832574 4.269522 4.603511 2.274818 18 C 3.932488 4.431349 4.248906 4.860421 1.395090 19 O 4.358358 4.782839 4.984289 5.693478 2.273834 20 C 3.929645 4.333670 3.569832 3.708711 2.326105 21 H 4.316856 4.594045 3.728334 3.550524 3.348118 22 C 3.683448 3.941027 3.844150 4.142440 2.326264 23 H 3.846605 3.803504 4.244988 4.417973 3.348321 16 17 18 19 20 16 C 0.000000 17 O 1.198478 0.000000 18 C 2.265843 3.407184 0.000000 19 O 3.407145 4.489284 1.198865 0.000000 20 C 1.488631 2.439823 2.289028 3.456703 0.000000 21 H 2.256658 2.834410 3.354508 4.499693 1.081773 22 C 2.290426 3.457493 1.487693 2.439455 1.336476 23 H 3.355921 4.500454 2.256177 2.834495 2.192577 21 22 23 21 H 0.000000 22 C 2.192498 0.000000 23 H 2.721309 1.081798 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0619548 0.6873624 0.5830020 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 770.0248355644 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= -0.000013 -0.000003 0.000029 Rot= 1.000000 -0.000001 0.000059 -0.000037 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.710173631 A.U. after 13 cycles NFock= 13 Conv=0.34D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.86D-01 1.55D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.19D-02 3.30D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.79D-04 2.10D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.41D-07 9.79D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.98D-10 3.54D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.17D-13 6.95D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.46D-16 2.42D-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 -0.000808069 0.000063282 0.000561365 2 6 0.000517110 0.000002330 0.000122205 3 6 -0.000367920 -0.000010137 0.000370209 4 6 0.000503673 0.000032891 0.000093899 5 1 -0.000520558 -0.000144443 -0.000013517 6 1 0.000146559 -0.000224085 -0.000373462 7 1 -0.000230741 0.000181621 -0.000125136 8 1 0.000268689 0.000092373 -0.000199720 9 1 -0.000076833 0.000042211 0.000043848 10 1 0.000090972 -0.000051031 -0.000008574 11 6 -0.000269500 0.000075088 0.000203395 12 1 -0.000050448 0.000025646 0.000053226 13 6 0.000585322 -0.000104850 -0.000114499 14 1 0.000127428 -0.000050942 0.000029071 15 8 -0.000097664 0.000004050 -0.000076679 16 6 -0.000048754 0.000007965 -0.000048961 17 8 -0.000160894 0.000006735 -0.000039251 18 6 0.000051661 0.000005222 -0.000095706 19 8 -0.000039417 0.000012754 -0.000110986 20 6 0.000118614 0.000011023 -0.000104466 21 1 0.000014688 0.000001442 -0.000009660 22 6 0.000215823 0.000017288 -0.000143084 23 1 0.000030259 0.000003567 -0.000013519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808069 RMS 0.000215903 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 = 0.000000815 at pt 11 Maximum DWI gradient std dev = 0.194407349 at pt 69 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27927 NET REACTION COORDINATE UP TO THIS POINT = 15.07738 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548241 0.771645 1.794144 2 6 0 -1.838000 1.426999 0.463790 3 6 0 -1.962150 -1.429292 0.510533 4 6 0 -1.374018 -0.772358 1.737301 5 1 0 -0.654313 1.227816 2.238710 6 1 0 -2.373451 1.031583 2.476866 7 1 0 -0.307562 -1.037082 1.787970 8 1 0 -1.815705 -1.224484 2.635078 9 1 0 -2.031405 -2.515414 0.517159 10 1 0 -1.769313 2.512261 0.421757 11 6 0 -2.345764 -0.732735 -0.571287 12 1 0 -2.743920 -1.246315 -1.443681 13 6 0 -2.232624 0.728935 -0.613117 14 1 0 -2.484178 1.241382 -1.539376 15 8 0 1.794207 -0.000032 0.409375 16 6 0 1.554119 1.134001 -0.367473 17 8 0 1.686840 2.245425 0.060730 18 6 0 1.567701 -1.131800 -0.374211 19 8 0 1.698145 -2.243864 0.054248 20 6 0 1.149852 0.669720 -1.722948 21 1 0 0.902137 1.362718 -2.515816 22 6 0 1.163116 -0.666651 -1.728109 23 1 0 0.925732 -1.358455 -2.525203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511056 0.000000 3 C 2.581298 2.859370 0.000000 4 C 1.554841 2.583463 1.510769 0.000000 5 H 1.097651 2.142693 3.428886 2.184052 0.000000 6 H 1.102112 2.120269 3.176719 2.190896 1.746614 7 H 2.193357 3.188634 2.126813 1.099988 2.335202 8 H 2.182484 3.427149 2.139412 1.097956 2.742210 9 H 3.559339 3.947515 1.088348 2.226914 4.344179 10 H 2.227569 1.088245 3.947266 3.560286 2.488843 11 C 2.914526 2.448195 1.342641 2.505082 3.821106 12 H 3.998164 3.406720 2.112722 3.495699 4.903854 13 C 2.503020 1.342665 2.448201 2.918141 3.297403 14 H 3.494136 2.112977 3.406925 4.003026 4.197919 15 O 3.699328 3.902859 4.020353 3.521012 3.293832 16 C 3.798490 3.504757 4.439089 4.079003 3.417333 17 O 3.955060 3.640985 5.198172 4.613758 3.355611 18 C 4.246641 4.341486 3.651181 3.638873 4.163232 19 O 4.760205 5.113442 3.777497 3.799498 4.728478 20 C 4.433963 3.779227 4.367934 4.519163 4.388761 21 H 4.992943 4.048523 5.015800 5.275267 5.004624 22 C 4.671875 4.265500 3.919238 4.296195 4.756859 23 H 5.414298 4.932652 4.190534 4.878658 5.646257 6 7 8 9 10 6 H 0.000000 7 H 3.003639 0.000000 8 H 2.329367 1.739886 0.000000 9 H 4.066772 2.602318 2.489700 0.000000 10 H 2.604009 4.074443 4.343294 5.035406 0.000000 11 C 3.522048 3.132568 3.286876 2.112221 3.442155 12 H 4.549369 4.052553 4.183101 2.441963 4.307738 13 C 3.107962 3.548224 3.813193 3.441484 2.113262 14 H 4.023243 4.582607 4.894223 4.306722 2.443811 15 O 4.765304 2.719086 4.414125 4.579746 4.360097 16 C 4.850419 3.581256 5.092492 5.191993 3.683434 17 O 4.878226 4.211395 5.561956 6.057992 3.485188 18 C 5.323679 2.863671 4.529001 3.957587 5.004839 19 O 5.759820 2.912898 4.477383 3.767967 5.897377 20 C 5.493911 4.166986 5.601333 5.028276 4.064018 21 H 5.980469 5.073952 6.372753 5.731013 4.133695 22 C 5.750924 3.829220 5.312434 4.320199 4.829756 23 H 6.451170 4.497528 5.844820 4.397634 5.561500 11 12 13 14 15 11 C 0.000000 12 H 1.087825 0.000000 13 C 1.466639 2.202923 0.000000 14 H 2.203065 2.503050 1.088043 0.000000 15 O 4.317165 5.057829 4.218086 4.862439 0.000000 16 C 4.328433 5.029639 3.816260 4.206273 1.395409 17 O 5.052799 5.838419 4.256290 4.578846 2.274898 18 C 3.938693 4.443755 4.238146 4.838112 1.395067 19 O 4.362111 4.792790 4.973314 5.672601 2.273791 20 C 3.938596 4.348637 3.560390 3.683296 2.326062 21 H 4.326775 4.609800 3.721380 3.526370 3.348077 22 C 3.695247 3.960030 3.836915 4.120553 2.326262 23 H 3.861607 3.827350 4.241283 4.399829 3.348330 16 17 18 19 20 16 C 0.000000 17 O 1.198431 0.000000 18 C 2.265852 3.407201 0.000000 19 O 3.407134 4.489308 1.198866 0.000000 20 C 1.488725 2.439817 2.288922 3.456591 0.000000 21 H 2.256717 2.834347 3.354410 4.499588 1.081780 22 C 2.290537 3.457516 1.487647 2.439396 1.336447 23 H 3.356041 4.500477 2.256161 2.834456 2.192565 21 22 23 21 H 0.000000 22 C 2.192471 0.000000 23 H 2.721291 1.081806 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0629379 0.6868671 0.5826418 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 770.0494072079 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.05D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000075 -0.000006 0.000035 Rot= 1.000000 0.000005 0.000071 -0.000031 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.710343376 A.U. after 13 cycles NFock= 13 Conv=0.34D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.86D-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= 1.19D-02 3.32D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.86D-04 2.18D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.55D-07 9.57D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.36D-10 3.87D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.80D-13 7.49D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.23D-16 2.40D-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 -0.000888189 0.000054087 0.000555445 2 6 0.000512144 -0.000003733 0.000140554 3 6 -0.000403460 -0.000005431 0.000386614 4 6 0.000436992 0.000051647 0.000103841 5 1 -0.000521436 -0.000144900 -0.000018283 6 1 0.000151905 -0.000216187 -0.000366429 7 1 -0.000218017 0.000176337 -0.000116959 8 1 0.000242299 0.000086412 -0.000183930 9 1 -0.000081197 0.000045523 0.000047737 10 1 0.000094645 -0.000056341 -0.000004780 11 6 -0.000277664 0.000078886 0.000220240 12 1 -0.000051485 0.000026864 0.000054118 13 6 0.000617433 -0.000112884 -0.000107780 14 1 0.000135686 -0.000056844 0.000035245 15 8 -0.000046635 0.000004272 -0.000100542 16 6 -0.000028469 0.000008788 -0.000060401 17 8 -0.000144839 0.000007774 -0.000053185 18 6 0.000077864 0.000006559 -0.000109820 19 8 0.000001170 0.000012689 -0.000133776 20 6 0.000122512 0.000012098 -0.000111182 21 1 0.000013781 0.000001673 -0.000010067 22 6 0.000224793 0.000019278 -0.000152145 23 1 0.000030167 0.000003430 -0.000014513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888189 RMS 0.000220616 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 = 0.000000520 at pt 15 Maximum DWI gradient std dev = 0.182562058 at pt 69 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27926 NET REACTION COORDINATE UP TO THIS POINT = 15.35665 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567320 0.769105 1.799591 2 6 0 -1.828311 1.426162 0.463998 3 6 0 -1.971110 -1.428942 0.517321 4 6 0 -1.367970 -0.769922 1.735756 5 1 0 -0.694499 1.234520 2.274885 6 1 0 -2.418170 1.010064 2.457855 7 1 0 -0.296294 -1.016553 1.763281 8 1 0 -1.783512 -1.230591 2.641364 9 1 0 -2.050996 -2.514251 0.528342 10 1 0 -1.747243 2.510379 0.418889 11 6 0 -2.350982 -0.732281 -0.566061 12 1 0 -2.757633 -1.244524 -1.435325 13 6 0 -2.219743 0.727730 -0.614147 14 1 0 -2.455724 1.238478 -1.545475 15 8 0 1.793888 0.000017 0.407775 16 6 0 1.553706 1.134187 -0.368803 17 8 0 1.684864 2.245583 0.059827 18 6 0 1.569480 -1.131604 -0.376595 19 8 0 1.698482 -2.243730 0.052120 20 6 0 1.152359 0.670002 -1.725277 21 1 0 0.905374 1.363107 -2.518290 22 6 0 1.167673 -0.666311 -1.731233 23 1 0 0.932669 -1.358006 -2.529139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511175 0.000000 3 C 2.576563 2.859170 0.000000 4 C 1.553197 2.579161 1.510851 0.000000 5 H 1.097421 2.145127 3.436975 2.182204 0.000000 6 H 1.102414 2.120504 3.148696 2.189223 1.747827 7 H 2.192123 3.162605 2.127791 1.100034 2.342571 8 H 2.180391 3.435297 2.141518 1.097732 2.719748 9 H 3.553934 3.947224 1.088301 2.228689 4.352445 10 H 2.229517 1.088179 3.946904 3.555048 2.486123 11 C 2.909398 2.448077 1.342890 2.503216 3.831869 12 H 3.992021 3.406410 2.113162 3.494591 4.916080 13 C 2.500700 1.342915 2.448116 2.913851 3.306011 14 H 3.492712 2.113493 3.406626 3.997919 4.206790 15 O 3.718383 3.893248 4.028541 3.514782 3.346964 16 C 3.817856 3.495261 4.447379 4.073205 3.471826 17 O 3.972841 3.630042 5.203613 4.606714 3.404423 18 C 4.264739 4.335175 3.663779 3.636132 4.213608 19 O 4.774547 5.106469 3.787638 3.796034 4.771297 20 C 4.453221 3.774798 4.380739 4.517100 4.441944 21 H 5.011103 4.046115 5.028383 5.273976 5.054765 22 C 4.691197 4.263028 3.935678 4.296538 4.809348 23 H 5.432537 4.932897 4.209262 4.881405 5.696272 6 7 8 9 10 6 H 0.000000 7 H 3.015289 0.000000 8 H 2.336023 1.740305 0.000000 9 H 4.034679 2.616707 2.486804 0.000000 10 H 2.618868 4.043748 4.351502 5.034992 0.000000 11 C 3.490609 3.119037 3.295135 2.112611 3.442306 12 H 4.511680 4.042431 4.191480 2.442854 4.307933 13 C 3.091323 3.520560 3.824091 3.441540 2.113825 14 H 4.010016 4.549304 4.906913 4.306680 2.445077 15 O 4.792124 2.690664 4.393303 4.595565 4.340697 16 C 4.876597 3.548798 5.078416 5.206712 3.662052 17 O 4.910390 4.179507 5.547770 6.068952 3.460983 18 C 5.340618 2.841376 4.512254 3.979757 4.989738 19 O 5.772483 2.900546 4.455886 3.789268 5.882949 20 C 5.510255 4.136798 5.594564 5.047747 4.048719 21 H 5.994380 5.043673 6.370197 5.749434 4.120634 22 C 5.763416 3.804931 5.305423 4.345157 4.817792 23 H 6.458017 4.477925 5.841916 4.425760 5.553125 11 12 13 14 15 11 C 0.000000 12 H 1.087832 0.000000 13 C 1.466686 2.203054 0.000000 14 H 2.203205 2.503713 1.088082 0.000000 15 O 4.320251 5.065792 4.205131 4.838200 0.000000 16 C 4.332344 5.038192 3.803198 4.179828 1.395386 17 O 5.054450 5.843981 4.243121 4.553650 2.274977 18 C 3.945298 4.456182 4.227501 4.815167 1.395049 19 O 4.366324 4.802902 4.962457 5.651151 2.273762 20 C 3.947604 4.363201 3.550918 3.657015 2.326016 21 H 4.336554 4.624951 3.714272 3.501268 3.348033 22 C 3.707144 3.978683 3.829598 4.097772 2.326262 23 H 3.876541 3.850667 4.237357 4.380700 3.348341 16 17 18 19 20 16 C 0.000000 17 O 1.198385 0.000000 18 C 2.265859 3.407223 0.000000 19 O 3.407119 4.489341 1.198859 0.000000 20 C 1.488815 2.439798 2.288824 3.456475 0.000000 21 H 2.256775 2.834265 3.354322 4.499478 1.081789 22 C 2.290640 3.457530 1.487611 2.439335 1.336414 23 H 3.356153 4.500489 2.256154 2.834409 2.192550 21 22 23 21 H 0.000000 22 C 2.192442 0.000000 23 H 2.721272 1.081814 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0640675 0.6860751 0.5820640 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 770.0320779046 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= -0.000137 -0.000008 0.000049 Rot= 1.000000 0.000010 0.000082 -0.000027 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.710515587 A.U. after 13 cycles NFock= 13 Conv=0.35D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.86D-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= 1.19D-02 3.32D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.92D-04 2.26D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.67D-07 9.38D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.66D-10 4.12D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.35D-13 7.93D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.93D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-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 -0.000943046 0.000048646 0.000546318 2 6 0.000476592 -0.000009019 0.000166320 3 6 -0.000421812 0.000001546 0.000390190 4 6 0.000345769 0.000066876 0.000122644 5 1 -0.000510255 -0.000144787 -0.000032965 6 1 0.000159469 -0.000203575 -0.000353757 7 1 -0.000207655 0.000168087 -0.000100974 8 1 0.000209810 0.000078523 -0.000164130 9 1 -0.000082236 0.000047737 0.000049556 10 1 0.000093393 -0.000059790 0.000000739 11 6 -0.000266190 0.000080748 0.000228122 12 1 -0.000049211 0.000026846 0.000052039 13 6 0.000629980 -0.000117292 -0.000092164 14 1 0.000139831 -0.000061669 0.000042715 15 8 0.000003718 0.000003958 -0.000123763 16 6 -0.000007049 0.000008304 -0.000073954 17 8 -0.000122379 0.000008220 -0.000069994 18 6 0.000102031 0.000006979 -0.000123675 19 8 0.000042605 0.000012265 -0.000155999 20 6 0.000130691 0.000012507 -0.000120232 21 1 0.000013546 0.000001708 -0.000010667 22 6 0.000232483 0.000019924 -0.000161081 23 1 0.000029916 0.000003258 -0.000015289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943046 RMS 0.000220580 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 = 0.000000702 at pt 11 Maximum DWI gradient std dev = 0.175596738 at pt 69 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27924 NET REACTION COORDINATE UP TO THIS POINT = 15.63589 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.587288 0.766449 1.805108 2 6 0 -1.819338 1.425221 0.464880 3 6 0 -1.980396 -1.428493 0.524444 4 6 0 -1.363822 -0.767275 1.735059 5 1 0 -0.736034 1.240224 2.309840 6 1 0 -2.462124 0.988754 2.438464 7 1 0 -0.287811 -0.995977 1.741270 8 1 0 -1.754904 -1.235603 2.647347 9 1 0 -2.071003 -2.512854 0.539944 10 1 0 -1.725718 2.508233 0.416948 11 6 0 -2.355900 -0.731741 -0.560717 12 1 0 -2.770475 -1.242470 -1.427131 13 6 0 -2.206586 0.726372 -0.614825 14 1 0 -2.426303 1.235178 -1.551227 15 8 0 1.794283 0.000066 0.405788 16 6 0 1.553749 1.134359 -0.370446 17 8 0 1.683207 2.245734 0.058636 18 6 0 1.571777 -1.131415 -0.379301 19 8 0 1.699461 -2.243606 0.049602 20 6 0 1.155137 0.670284 -1.727858 21 1 0 0.908725 1.363501 -2.520965 22 6 0 1.172495 -0.665965 -1.734607 23 1 0 0.939736 -1.357547 -2.533281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511303 0.000000 3 C 2.571459 2.858876 0.000000 4 C 1.551500 2.574468 1.510947 0.000000 5 H 1.097201 2.147474 3.443563 2.180491 0.000000 6 H 1.102677 2.121016 3.120675 2.187391 1.749047 7 H 2.190630 3.136390 2.128985 1.100065 2.350483 8 H 2.178456 3.441989 2.143541 1.097517 2.698467 9 H 3.548020 3.946822 1.088250 2.230572 4.358930 10 H 2.231583 1.088107 3.946420 3.549273 2.484021 11 C 2.903870 2.447904 1.343146 2.501213 3.840925 12 H 3.985355 3.406015 2.113640 3.493412 4.926222 13 C 2.498242 1.343173 2.447967 2.909156 3.313643 14 H 3.491223 2.114051 3.406228 3.992287 4.214839 15 O 3.739045 3.884947 4.037705 3.511325 3.400869 16 C 3.838555 3.487131 4.456369 4.069593 3.526790 17 O 3.991815 3.620234 5.209502 4.601413 3.454229 18 C 4.284066 4.329976 3.677356 3.636050 4.264052 19 O 4.790088 5.100460 3.798846 3.795263 4.814289 20 C 4.473476 3.771675 4.394235 4.517026 4.494926 21 H 5.030055 4.044924 5.041505 5.274317 5.104616 22 C 4.711453 4.261674 3.952908 4.299041 4.861439 23 H 5.451498 4.934091 4.228699 4.886055 5.745645 6 7 8 9 10 6 H 0.000000 7 H 3.025371 0.000000 8 H 2.343406 1.740907 0.000000 9 H 4.002326 2.631326 2.484439 0.000000 10 H 2.633940 4.012592 4.357962 5.034448 0.000000 11 C 3.459259 3.105793 3.302536 2.113051 3.442439 12 H 4.473954 4.032758 4.199142 2.443874 4.308121 13 C 3.075177 3.492759 3.833422 3.441578 2.114430 14 H 3.997454 4.515721 4.917677 4.306620 2.446466 15 O 4.819364 2.666595 4.375864 4.612288 4.322202 16 C 4.902898 3.519803 5.066653 5.222050 3.641761 17 O 4.942403 4.150284 5.535497 6.080289 3.437741 18 C 5.357917 2.823691 4.498695 4.002903 4.975392 19 O 5.785637 2.892675 4.438128 3.811735 5.869137 20 C 5.526684 4.110155 5.589558 5.067867 4.034548 21 H 6.008244 5.016520 6.368807 5.768368 4.108775 22 C 5.776077 3.784590 5.300535 4.370911 4.806699 23 H 6.464985 4.461994 5.840793 4.454661 5.545516 11 12 13 14 15 11 C 0.000000 12 H 1.087837 0.000000 13 C 1.466736 2.203213 0.000000 14 H 2.203369 2.504514 1.088121 0.000000 15 O 4.323620 5.073510 4.192389 4.813394 0.000000 16 C 4.336345 5.046267 3.790290 4.152737 1.395355 17 O 5.056020 5.848961 4.229953 4.527798 2.275056 18 C 3.952126 4.468270 4.216975 4.791537 1.395035 19 O 4.370832 4.812830 4.951710 5.629078 2.273747 20 C 3.956674 4.377156 3.541634 3.630017 2.325972 21 H 4.346307 4.639404 3.707353 3.475525 3.347992 22 C 3.719128 3.996737 3.822395 4.074226 2.326266 23 H 3.891511 3.873303 4.233502 4.360834 3.348357 16 17 18 19 20 16 C 0.000000 17 O 1.198343 0.000000 18 C 2.265863 3.407249 0.000000 19 O 3.407098 4.489379 1.198845 0.000000 20 C 1.488901 2.439767 2.288737 3.456358 0.000000 21 H 2.256833 2.834166 3.354246 4.499366 1.081798 22 C 2.290733 3.457534 1.487591 2.439272 1.336379 23 H 3.356257 4.500491 2.256157 2.834355 2.192533 21 22 23 21 H 0.000000 22 C 2.192410 0.000000 23 H 2.721252 1.081824 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0653209 0.6849405 0.5812358 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 769.9598219334 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= -0.000195 -0.000006 0.000070 Rot= 1.000000 0.000015 0.000092 -0.000024 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.710683028 A.U. after 12 cycles NFock= 12 Conv=0.70D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.86D-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= 1.19D-02 3.29D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.97D-04 2.33D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.78D-07 9.20D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.87D-10 4.31D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.82D-13 8.15D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.51D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 -0.000956103 0.000049484 0.000525031 2 6 0.000411013 -0.000013424 0.000194019 3 6 -0.000420491 0.000008799 0.000378598 4 6 0.000230251 0.000078604 0.000150963 5 1 -0.000478683 -0.000142097 -0.000056071 6 1 0.000165735 -0.000183510 -0.000329788 7 1 -0.000195603 0.000151292 -0.000078164 8 1 0.000171604 0.000069600 -0.000141304 9 1 -0.000079524 0.000049334 0.000048838 10 1 0.000085659 -0.000060940 0.000007640 11 6 -0.000233449 0.000079408 0.000223777 12 1 -0.000043170 0.000025495 0.000046996 13 6 0.000613569 -0.000116135 -0.000069347 14 1 0.000138279 -0.000065558 0.000052564 15 8 0.000045758 0.000004094 -0.000142176 16 6 0.000013199 0.000006495 -0.000087418 17 8 -0.000097964 0.000006955 -0.000085373 18 6 0.000122424 0.000005718 -0.000135810 19 8 0.000083618 0.000010434 -0.000176842 20 6 0.000142085 0.000012089 -0.000130060 21 1 0.000013898 0.000001621 -0.000011354 22 6 0.000238332 0.000019167 -0.000168882 23 1 0.000029563 0.000003074 -0.000015838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956103 RMS 0.000213571 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 = 0.000000707 at pt 11 Maximum DWI gradient std dev = 0.171169941 at pt 139 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27920 NET REACTION COORDINATE UP TO THIS POINT = 15.91509 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.608055 0.763822 1.810829 2 6 0 -1.811324 1.424192 0.466581 3 6 0 -1.990090 -1.427939 0.531978 4 6 0 -1.362009 -0.764483 1.735558 5 1 0 -0.778214 1.244968 2.343019 6 1 0 -2.504825 0.968398 2.419350 7 1 0 -0.282506 -0.975910 1.722790 8 1 0 -1.730916 -1.239514 2.653346 9 1 0 -2.091474 -2.511218 0.551997 10 1 0 -1.705234 2.505865 0.416163 11 6 0 -2.360300 -0.731146 -0.555282 12 1 0 -2.781932 -1.240225 -1.419264 13 6 0 -2.193155 0.724860 -0.615052 14 1 0 -2.395958 1.231510 -1.556469 15 8 0 1.795281 0.000099 0.403359 16 6 0 1.554246 1.134502 -0.372488 17 8 0 1.681794 2.245859 0.057109 18 6 0 1.574659 -1.131246 -0.382445 19 8 0 1.701185 -2.243509 0.046550 20 6 0 1.158415 0.670567 -1.730854 21 1 0 0.912539 1.363904 -2.524036 22 6 0 1.177821 -0.665611 -1.738404 23 1 0 0.947320 -1.357073 -2.537850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511427 0.000000 3 C 2.566170 2.858476 0.000000 4 C 1.549813 2.569530 1.511048 0.000000 5 H 1.096979 2.149525 3.448615 2.178926 0.000000 6 H 1.102881 2.121792 3.093471 2.185516 1.750287 7 H 2.188949 3.110601 2.130307 1.100087 2.358540 8 H 2.176761 3.447280 2.145432 1.097307 2.678917 9 H 3.541785 3.946294 1.088197 2.232492 4.363639 10 H 2.233663 1.088033 3.945805 3.543132 2.482338 11 C 2.898153 2.447664 1.343395 2.499129 3.848139 12 H 3.978403 3.405525 2.114141 3.492193 4.934150 13 C 2.495748 1.343424 2.447745 2.904189 3.320053 14 H 3.489730 2.114628 3.405731 3.986286 4.221763 15 O 3.761241 3.878097 4.047823 3.511099 3.454685 16 C 3.860625 3.480664 4.466149 4.068728 3.581417 17 O 4.011866 3.611742 5.215844 4.598270 3.504112 18 C 4.304811 4.326197 3.692104 3.639295 4.313995 19 O 4.807056 5.095701 3.811339 3.797818 4.857022 20 C 4.495060 3.770413 4.408766 4.519725 4.547186 21 H 5.050202 4.045597 5.055578 5.277096 5.153738 22 C 4.733016 4.261950 3.971327 4.304524 4.912677 23 H 5.471667 4.936816 4.249382 4.893483 5.794045 6 7 8 9 10 6 H 0.000000 7 H 3.033848 0.000000 8 H 2.351291 1.741641 0.000000 9 H 3.970592 2.645806 2.482519 0.000000 10 H 2.648756 3.981732 4.362742 5.033762 0.000000 11 C 3.428962 3.093017 3.309057 2.113526 3.442538 12 H 4.437315 4.023617 4.206042 2.445000 4.308278 13 C 3.060073 3.465357 3.841205 3.441590 2.115054 14 H 3.986003 4.482513 4.926539 4.306548 2.447930 15 O 4.846930 2.647771 4.362699 4.629867 4.304954 16 C 4.929301 3.495381 5.058054 5.238055 3.623095 17 O 4.973919 4.124653 5.525836 6.091982 3.415916 18 C 5.375941 2.811620 4.489384 4.027162 4.962262 19 O 5.799746 2.889917 4.425235 3.835545 5.856352 20 C 5.543665 4.088373 5.587294 5.088903 4.022249 21 H 6.022613 4.993836 6.369531 5.788147 4.098973 22 C 5.789541 3.769444 5.298829 4.397782 4.797127 23 H 6.472940 4.450934 5.842541 4.484805 5.539362 11 12 13 14 15 11 C 0.000000 12 H 1.087841 0.000000 13 C 1.466787 2.203400 0.000000 14 H 2.203557 2.505448 1.088159 0.000000 15 O 4.326958 5.080476 4.179719 4.787878 0.000000 16 C 4.340246 5.053465 3.777520 4.124965 1.395315 17 O 5.057283 5.852974 4.216689 4.501177 2.275127 18 C 3.959022 4.479593 4.206620 4.767257 1.395028 19 O 4.375512 4.822191 4.941135 5.606425 2.273751 20 C 3.965870 4.390279 3.532843 3.602587 2.325938 21 H 4.356226 4.653077 3.701072 3.449618 3.347960 22 C 3.731270 4.013935 3.815600 4.050193 2.326279 23 H 3.906752 3.895152 4.230151 4.340665 3.348382 16 17 18 19 20 16 C 0.000000 17 O 1.198305 0.000000 18 C 2.265861 3.407275 0.000000 19 O 3.407072 4.489422 1.198823 0.000000 20 C 1.488985 2.439730 2.288666 3.456241 0.000000 21 H 2.256895 2.834061 3.354189 4.499256 1.081808 22 C 2.290814 3.457530 1.487589 2.439208 1.336340 23 H 3.356352 4.500486 2.256175 2.834291 2.192516 21 22 23 21 H 0.000000 22 C 2.192378 0.000000 23 H 2.721234 1.081834 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0666649 0.6834028 0.5801128 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 769.8147174643 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= -0.000248 -0.000003 0.000102 Rot= 1.000000 0.000019 0.000096 -0.000021 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.710838226 A.U. after 13 cycles NFock= 13 Conv=0.31D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.87D-01 1.46D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.19D-02 3.24D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-04 2.38D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.86D-07 9.03D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.01D-10 4.49D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.12D-13 8.28D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.93D-16 2.77D-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 -0.000911212 0.000057088 0.000479034 2 6 0.000325045 -0.000016050 0.000214054 3 6 -0.000401097 0.000014461 0.000349479 4 6 0.000093580 0.000082827 0.000185699 5 1 -0.000434619 -0.000132863 -0.000068999 6 1 0.000166687 -0.000153897 -0.000291840 7 1 -0.000176240 0.000124212 -0.000050637 8 1 0.000126482 0.000058429 -0.000112766 9 1 -0.000072780 0.000050167 0.000045074 10 1 0.000072304 -0.000059384 0.000014674 11 6 -0.000181259 0.000072561 0.000206343 12 1 -0.000033504 0.000022334 0.000038732 13 6 0.000563172 -0.000108184 -0.000041664 14 1 0.000129620 -0.000067869 0.000064011 15 8 0.000072915 0.000002821 -0.000154771 16 6 0.000034056 0.000005318 -0.000099027 17 8 -0.000074004 0.000003929 -0.000099309 18 6 0.000137067 0.000004160 -0.000143704 19 8 0.000122120 0.000006941 -0.000193896 20 6 0.000155458 0.000011099 -0.000138428 21 1 0.000014896 0.000001501 -0.000012020 22 6 0.000241995 0.000017437 -0.000173996 23 1 0.000029319 0.000002960 -0.000016044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911212 RMS 0.000198461 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= -0.0000003093 Current lowest Hessian eigenvalue = 0.0000012581 Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000605 at pt 11 Maximum DWI gradient std dev = 0.170092358 at pt 139 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27910 NET REACTION COORDINATE UP TO THIS POINT = 16.19419 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629499 0.761397 1.816888 2 6 0 -1.804511 1.423116 0.469214 3 6 0 -2.000139 -1.427296 0.539873 4 6 0 -1.363174 -0.761690 1.737708 5 1 0 -0.820439 1.248830 2.374291 6 1 0 -2.545942 0.949863 2.401085 7 1 0 -0.280969 -0.957316 1.709238 8 1 0 -1.713296 -1.242304 2.659690 9 1 0 -2.112000 -2.509399 0.564233 10 1 0 -1.686442 2.503374 0.416759 11 6 0 -2.363845 -0.730539 -0.549886 12 1 0 -2.791088 -1.237915 -1.412110 13 6 0 -2.179661 0.723242 -0.614693 14 1 0 -2.365213 1.227609 -1.560916 15 8 0 1.796746 0.000108 0.400453 16 6 0 1.555263 1.134610 -0.375028 17 8 0 1.680676 2.245952 0.055140 18 6 0 1.578167 -1.131101 -0.386106 19 8 0 1.703782 -2.243451 0.042852 20 6 0 1.162448 0.670843 -1.734417 21 1 0 0.917218 1.364310 -2.527702 22 6 0 1.183858 -0.665257 -1.742756 23 1 0 0.955747 -1.356593 -2.543011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511532 0.000000 3 C 2.560960 2.857991 0.000000 4 C 1.548222 2.564612 1.511146 0.000000 5 H 1.096753 2.151300 3.452308 2.177611 0.000000 6 H 1.103029 2.122691 3.068044 2.183672 1.751417 7 H 2.187258 3.086308 2.131629 1.100113 2.366517 8 H 2.175352 3.451228 2.147120 1.097099 2.661653 9 H 3.535541 3.945662 1.088142 2.234338 4.366774 10 H 2.235641 1.087956 3.945089 3.536955 2.481083 11 C 2.892534 2.447375 1.343625 2.497078 3.853675 12 H 3.971519 3.404967 2.114640 3.491000 4.940060 13 C 2.493335 1.343657 2.447461 2.899218 3.325320 14 H 3.488293 2.115191 3.405159 3.980240 4.227603 15 O 3.784838 3.872819 4.058725 3.514780 3.507848 16 C 3.884134 3.476214 4.476750 4.071472 3.635349 17 O 4.032979 3.604863 5.222653 4.598040 3.553630 18 C 4.327107 4.324131 3.708024 3.646716 4.363161 19 O 4.825669 5.092506 3.825202 3.804520 4.899319 20 C 4.518289 3.771571 4.424538 4.526209 4.598629 21 H 5.071956 4.048799 5.070903 5.283351 5.202146 22 C 4.756194 4.264324 3.991107 4.313966 4.962964 23 H 5.493459 4.941589 4.271584 4.904677 5.841483 6 7 8 9 10 6 H 0.000000 7 H 3.040738 0.000000 8 H 2.359189 1.742452 0.000000 9 H 3.940662 2.659449 2.481014 0.000000 10 H 2.662647 3.952497 4.365955 5.032965 0.000000 11 C 3.400756 3.081143 3.314588 2.114008 3.442596 12 H 4.403059 4.015252 4.212032 2.446173 4.308393 13 C 3.046381 3.439471 3.847396 3.441571 2.115663 14 H 3.975834 4.451053 4.933455 4.306460 2.449389 15 O 4.874782 2.635617 4.355242 4.647874 4.289429 16 C 4.955888 3.477365 5.053981 5.254505 3.606812 17 O 5.004758 4.104268 5.520023 6.103845 3.396250 18 C 5.395102 2.806609 4.485863 4.052182 4.950927 19 O 5.815383 2.893134 4.418887 3.860409 5.845150 20 C 5.561689 4.073465 5.589116 5.110747 4.012718 21 H 6.038062 4.977677 6.373624 5.808773 4.092233 22 C 5.804433 3.761287 5.301700 4.425577 4.789817 23 H 6.482719 4.446404 5.848500 4.516082 5.535409 11 12 13 14 15 11 C 0.000000 12 H 1.087841 0.000000 13 C 1.466834 2.203600 0.000000 14 H 2.203752 2.506456 1.088188 0.000000 15 O 4.329838 5.085893 4.167164 4.761893 0.000000 16 C 4.343819 5.059168 3.765146 4.096964 1.395270 17 O 5.058033 5.855495 4.203513 4.474134 2.275198 18 C 3.965694 4.489375 4.196679 4.742778 1.395022 19 O 4.380163 4.830308 4.931000 5.583642 2.273781 20 C 3.975138 4.402009 3.525085 3.575540 2.325917 21 H 4.366408 4.665582 3.696111 3.424576 3.347941 22 C 3.743447 4.029573 3.809687 4.026402 2.326303 23 H 3.922267 3.915583 4.227873 4.321040 3.348417 16 17 18 19 20 16 C 0.000000 17 O 1.198271 0.000000 18 C 2.265854 3.407300 0.000000 19 O 3.407048 4.489479 1.198794 0.000000 20 C 1.489067 2.439681 2.288617 3.456131 0.000000 21 H 2.256960 2.833943 3.354157 4.499153 1.081821 22 C 2.290882 3.457513 1.487612 2.439142 1.336298 23 H 3.356436 4.500471 2.256212 2.834212 2.192498 21 22 23 21 H 0.000000 22 C 2.192346 0.000000 23 H 2.721219 1.081845 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0680402 0.6813877 0.5786386 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 769.5713840801 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= -0.000307 0.000001 0.000150 Rot= 1.000000 0.000023 0.000105 -0.000017 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.710976521 A.U. after 13 cycles NFock= 13 Conv=0.31D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.87D-01 1.41D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.20D-02 3.15D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-04 2.43D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.93D-07 8.89D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.12D-10 4.65D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.34D-13 8.39D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.25D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 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 -0.000831751 0.000068706 0.000421632 2 6 0.000229463 -0.000017231 0.000223761 3 6 -0.000369573 0.000019484 0.000304741 4 6 -0.000048806 0.000080517 0.000217424 5 1 -0.000374008 -0.000117650 -0.000073697 6 1 0.000158968 -0.000119929 -0.000246332 7 1 -0.000143068 0.000093249 -0.000025180 8 1 0.000077800 0.000042444 -0.000075407 9 1 -0.000063147 0.000047486 0.000038405 10 1 0.000056755 -0.000054004 0.000020400 11 6 -0.000117412 0.000059535 0.000181406 12 1 -0.000022026 0.000016840 0.000027731 13 6 0.000491325 -0.000091974 -0.000010685 14 1 0.000115688 -0.000066751 0.000073289 15 8 0.000081022 0.000000361 -0.000159253 16 6 0.000050216 0.000003677 -0.000106670 17 8 -0.000047730 0.000000862 -0.000112940 18 6 0.000143997 0.000002929 -0.000146452 19 8 0.000153530 0.000003181 -0.000203592 20 6 0.000170124 0.000009625 -0.000144966 21 1 0.000016577 0.000001283 -0.000012627 22 6 0.000242936 0.000014509 -0.000175196 23 1 0.000029121 0.000002851 -0.000015792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831751 RMS 0.000179167 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 = 0.000000449 at pt 11 Maximum DWI gradient std dev = 0.167582723 at pt 92 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27895 NET REACTION COORDINATE UP TO THIS POINT = 16.47313 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651265 0.759369 1.823380 2 6 0 -1.799233 1.422071 0.472863 3 6 0 -2.010422 -1.426596 0.547981 4 6 0 -1.367792 -0.759067 1.741833 5 1 0 -0.861553 1.251859 2.403210 6 1 0 -2.584769 0.934146 2.384521 7 1 0 -0.283532 -0.941135 1.701665 8 1 0 -1.703470 -1.244042 2.666674 9 1 0 -2.132021 -2.507497 0.576221 10 1 0 -1.670205 2.500927 0.418917 11 6 0 -2.366180 -0.729967 -0.544721 12 1 0 -2.796986 -1.235708 -1.406131 13 6 0 -2.166456 0.721614 -0.613629 14 1 0 -2.334895 1.223717 -1.564267 15 8 0 1.798399 0.000080 0.397118 16 6 0 1.556818 1.134667 -0.378126 17 8 0 1.679953 2.246004 0.052625 18 6 0 1.582267 -1.130995 -0.390289 19 8 0 1.707311 -2.243444 0.038484 20 6 0 1.167493 0.671088 -1.738667 21 1 0 0.923231 1.364689 -2.532153 22 6 0 1.190789 -0.664932 -1.747739 23 1 0 0.965359 -1.356146 -2.548875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511610 0.000000 3 C 2.556184 2.857473 0.000000 4 C 1.546821 2.560038 1.511241 0.000000 5 H 1.096538 2.152779 3.454837 2.176585 0.000000 6 H 1.103113 2.123576 3.045629 2.181984 1.752360 7 H 2.185686 3.064645 2.132793 1.100173 2.373920 8 H 2.174288 3.454003 2.148582 1.096910 2.647218 9 H 3.529724 3.944989 1.088086 2.236002 4.368609 10 H 2.237386 1.087882 3.944343 3.531165 2.480223 11 C 2.887408 2.447075 1.343821 2.495187 3.857698 12 H 3.965192 3.404397 2.115107 3.489909 4.944186 13 C 2.491156 1.343860 2.447140 2.894562 3.329452 14 H 3.486992 2.115697 3.404561 3.974546 4.232304 15 O 3.809321 3.869206 4.070047 3.522688 3.559031 16 C 3.908870 3.474170 4.488089 4.078455 3.687558 17 O 4.054956 3.600028 5.229937 4.601372 3.601781 18 C 4.350808 4.324086 3.724936 3.658842 4.410657 19 O 4.845903 5.091222 3.840360 3.815892 4.940460 20 C 4.543277 3.775752 4.441641 4.537278 4.648599 21 H 5.095597 4.055271 5.087712 5.293967 5.249381 22 C 4.781087 4.269296 4.012258 4.328085 5.011645 23 H 5.517131 4.948976 4.295434 4.920394 5.887483 6 7 8 9 10 6 H 0.000000 7 H 3.046090 0.000000 8 H 2.366602 1.743336 0.000000 9 H 3.914057 2.671522 2.479913 0.000000 10 H 2.674851 3.926334 4.367873 5.032130 0.000000 11 C 3.376021 3.070548 3.319114 2.114464 3.442623 12 H 4.372911 4.007821 4.217060 2.447314 4.308466 13 C 3.034644 3.416245 3.852084 3.441525 2.116216 14 H 3.967268 4.422780 4.938562 4.306368 2.450733 15 O 4.902491 2.631001 4.354517 4.665644 4.276205 16 C 4.982486 3.467185 5.055545 5.271022 3.593831 17 O 5.034538 4.090533 5.519169 6.115642 3.379751 18 C 5.415586 2.809542 4.489307 4.077357 4.942090 19 O 5.832918 2.902695 4.420364 3.885790 5.836215 20 C 5.581160 4.067016 5.596176 5.133118 4.006995 21 H 6.055173 4.969741 6.382229 5.830127 4.089714 22 C 5.821295 3.761423 5.310288 4.453865 4.785640 23 H 6.495171 4.449613 5.859793 4.548143 5.534528 11 12 13 14 15 11 C 0.000000 12 H 1.087840 0.000000 13 C 1.466876 2.203801 0.000000 14 H 2.203936 2.507450 1.088205 0.000000 15 O 4.331714 5.088855 4.154792 4.735867 0.000000 16 C 4.346783 5.062715 3.753511 4.069433 1.395224 17 O 5.058104 5.856046 4.190766 4.447293 2.275275 18 C 3.971764 4.496750 4.187478 4.718797 1.395011 19 O 4.384526 4.836439 4.921676 5.561425 2.273834 20 C 3.984382 4.411750 3.519016 3.550004 2.325913 21 H 4.376950 4.676537 3.693297 3.401773 3.347941 22 C 3.755464 4.042874 3.805235 4.003886 2.326337 23 H 3.938005 3.933905 4.227355 4.303118 3.348460 16 17 18 19 20 16 C 0.000000 17 O 1.198240 0.000000 18 C 2.265837 3.407321 0.000000 19 O 3.407029 4.489554 1.198760 0.000000 20 C 1.489145 2.439612 2.288594 3.456034 0.000000 21 H 2.257029 2.833801 3.354154 4.499065 1.081835 22 C 2.290933 3.457476 1.487663 2.439076 1.336253 23 H 3.356506 4.500438 2.256272 2.834117 2.192481 21 22 23 21 H 0.000000 22 C 2.192316 0.000000 23 H 2.721213 1.081858 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0693730 0.6788589 0.5767821 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 769.2104772346 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= -0.000358 0.000005 0.000210 Rot= 1.000000 0.000026 0.000116 -0.000011 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.711096914 A.U. after 13 cycles NFock= 13 Conv=0.31D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.87D-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= 1.21D-02 3.03D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.12D-04 2.47D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.98D-07 8.87D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.18D-10 4.80D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.47D-13 8.52D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.49D-16 3.31D-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 -0.000730768 0.000075227 0.000357415 2 6 0.000139446 -0.000018037 0.000219787 3 6 -0.000330959 0.000025206 0.000251860 4 6 -0.000168197 0.000072283 0.000235017 5 1 -0.000303917 -0.000095489 -0.000068711 6 1 0.000135446 -0.000085529 -0.000193546 7 1 -0.000103532 0.000064776 -0.000005907 8 1 0.000034613 0.000024930 -0.000036833 9 1 -0.000052540 0.000040972 0.000030113 10 1 0.000040952 -0.000044538 0.000023827 11 6 -0.000054080 0.000041371 0.000156130 12 1 -0.000010802 0.000010161 0.000016860 13 6 0.000410390 -0.000069394 0.000020884 14 1 0.000098508 -0.000061389 0.000077767 15 8 0.000071289 -0.000002706 -0.000155050 16 6 0.000060485 0.000001445 -0.000110978 17 8 -0.000022914 -0.000002048 -0.000122970 18 6 0.000142310 0.000001796 -0.000143477 19 8 0.000172162 -0.000000301 -0.000203518 20 6 0.000183493 0.000007418 -0.000148562 21 1 0.000018652 0.000000903 -0.000013050 22 6 0.000240987 0.000010167 -0.000172106 23 1 0.000028976 0.000002777 -0.000014954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730768 RMS 0.000158591 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 = 0.000000317 at pt 9 Maximum DWI gradient std dev = 0.158274740 at pt 92 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27883 NET REACTION COORDINATE UP TO THIS POINT = 16.75196 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.672859 0.757881 1.830305 2 6 0 -1.795763 1.421161 0.477506 3 6 0 -2.020649 -1.425869 0.556073 4 6 0 -1.375703 -0.756719 1.747884 5 1 0 -0.900393 1.254227 2.429397 6 1 0 -2.620666 0.921810 2.370423 7 1 0 -0.289848 -0.927806 1.700139 8 1 0 -1.701527 -1.244916 2.674371 9 1 0 -2.150827 -2.505631 0.587487 10 1 0 -1.657327 2.498736 0.422660 11 6 0 -2.367123 -0.729468 -0.539943 12 1 0 -2.799150 -1.233762 -1.401593 13 6 0 -2.154002 0.720103 -0.611797 14 1 0 -2.306053 1.220123 -1.566289 15 8 0 1.799902 -0.000004 0.393476 16 6 0 1.558861 1.134648 -0.381761 17 8 0 1.679673 2.245995 0.049545 18 6 0 1.586808 -1.130951 -0.394902 19 8 0 1.711639 -2.243506 0.033560 20 6 0 1.173703 0.671257 -1.743632 21 1 0 0.930933 1.364985 -2.537488 22 6 0 1.198680 -0.664682 -1.753329 23 1 0 0.976344 -1.355792 -2.555439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511658 0.000000 3 C 2.552135 2.856979 0.000000 4 C 1.545674 2.556066 1.511334 0.000000 5 H 1.096346 2.153934 3.456478 2.175842 0.000000 6 H 1.103149 2.124371 3.027125 2.180584 1.753089 7 H 2.184308 3.046351 2.133689 1.100287 2.380305 8 H 2.173584 3.455874 2.149831 1.096757 2.635820 9 H 3.524707 3.944346 1.088034 2.237416 4.369526 10 H 2.238812 1.087815 3.943644 3.526119 2.479666 11 C 2.883103 2.446806 1.343975 2.493553 3.860482 12 H 3.959840 3.403882 2.115519 3.488979 4.946903 13 C 2.489335 1.344023 2.446815 2.890476 3.332520 14 H 3.485894 2.116108 3.403991 3.969534 4.235865 15 O 3.833919 3.867245 4.081194 3.534333 3.606891 16 C 3.934362 3.474757 4.499853 4.089539 3.736956 17 O 4.077384 3.597521 5.237513 4.608251 3.647470 18 C 4.375462 4.326218 3.742336 3.675331 4.455548 19 O 4.867386 5.092028 3.856362 3.831596 4.979647 20 C 4.569841 3.783324 4.459873 4.552941 4.696371 21 H 5.121125 4.065491 5.105959 5.309106 5.294900 22 C 4.807479 4.277155 4.034455 4.346770 5.058015 23 H 5.542620 4.959314 4.320693 4.940607 5.931520 6 7 8 9 10 6 H 0.000000 7 H 3.050094 0.000000 8 H 2.373163 1.744283 0.000000 9 H 3.891910 2.681561 2.479185 0.000000 10 H 2.684865 3.904246 4.368877 5.031342 0.000000 11 C 3.355776 3.061434 3.322728 2.114861 3.442632 12 H 4.348155 4.001368 4.221182 2.448349 4.308503 13 C 3.025244 3.396428 3.855507 3.441461 2.116677 14 H 3.960515 4.398663 4.942173 4.306286 2.451860 15 O 4.929451 2.633485 4.360309 4.682315 4.265792 16 C 5.008819 3.464932 5.062845 5.287047 3.584926 17 O 5.062890 4.083685 5.523467 6.126995 3.367293 18 C 5.437251 2.819983 4.499620 4.101799 4.936340 19 O 5.852267 2.917963 4.429534 3.910779 5.830111 20 C 5.602273 4.069219 5.608691 5.155506 4.005900 21 H 6.074360 4.970380 6.395694 5.851870 4.092304 22 C 5.840351 3.769800 5.324697 4.481932 4.785281 23 H 6.510766 4.460533 5.876580 4.580318 5.537390 11 12 13 14 15 11 C 0.000000 12 H 1.087842 0.000000 13 C 1.466915 2.203992 0.000000 14 H 2.204092 2.508350 1.088207 0.000000 15 O 4.332146 5.088783 4.142763 4.710442 0.000000 16 C 4.348943 5.063762 3.743009 4.043263 1.395181 17 O 5.057414 5.854431 4.178850 4.421464 2.275358 18 C 3.976908 4.501180 4.179367 4.696176 1.394988 19 O 4.388339 4.840089 4.913517 5.540586 2.273903 20 C 3.993538 4.419236 3.515260 3.527237 2.325930 21 H 4.387948 4.685857 3.693369 3.382645 3.347962 22 C 3.767155 4.053420 3.802788 3.983795 2.326379 23 H 3.953894 3.949760 4.229202 4.288110 3.348509 16 17 18 19 20 16 C 0.000000 17 O 1.198212 0.000000 18 C 2.265810 3.407334 0.000000 19 O 3.407016 4.489644 1.198725 0.000000 20 C 1.489219 2.439527 2.288599 3.455956 0.000000 21 H 2.257101 2.833643 3.354183 4.498999 1.081851 22 C 2.290965 3.457420 1.487742 2.439013 1.336207 23 H 3.356560 4.500387 2.256355 2.834009 2.192466 21 22 23 21 H 0.000000 22 C 2.192291 0.000000 23 H 2.721215 1.081872 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0706050 0.6758658 0.5745723 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 768.7324863122 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= -0.000390 0.000011 0.000269 Rot= 1.000000 0.000029 0.000126 -0.000004 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.711201176 A.U. after 12 cycles NFock= 12 Conv=0.99D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.87D-01 1.29D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.22D-02 2.89D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.15D-04 2.49D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.00D-07 9.04D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.20D-10 4.93D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.53D-13 8.66D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.68D-16 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000628569 0.000072505 0.000295285 2 6 0.000065933 -0.000018949 0.000204353 3 6 -0.000287655 0.000031054 0.000200380 4 6 -0.000242427 0.000061920 0.000234433 5 1 -0.000232429 -0.000072096 -0.000058096 6 1 0.000101540 -0.000056700 -0.000141813 7 1 -0.000070034 0.000042559 0.000007221 8 1 0.000004463 0.000011051 -0.000007769 9 1 -0.000042430 0.000031848 0.000022234 10 1 0.000027033 -0.000032455 0.000024398 11 6 -0.000003543 0.000022004 0.000135748 12 1 -0.000001371 0.000004529 0.000009691 13 6 0.000332548 -0.000044804 0.000049129 14 1 0.000080620 -0.000052181 0.000075654 15 8 0.000048063 -0.000004824 -0.000143433 16 6 0.000064536 -0.000000628 -0.000111192 17 8 -0.000003770 -0.000004817 -0.000127245 18 6 0.000133337 0.000000025 -0.000135875 19 8 0.000174600 -0.000003024 -0.000193648 20 6 0.000193543 0.000004862 -0.000148130 21 1 0.000020693 0.000000322 -0.000012963 22 6 0.000236500 0.000005014 -0.000164847 23 1 0.000028817 0.000002785 -0.000013516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628569 RMS 0.000139222 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 = 0.000000122 at pt 25 Maximum DWI gradient std dev = 0.140120102 at pt 139 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27886 NET REACTION COORDINATE UP TO THIS POINT = 17.03082 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.693857 0.756937 1.837583 2 6 0 -1.794126 1.420455 0.483008 3 6 0 -2.030524 -1.425146 0.563955 4 6 0 -1.386200 -0.754675 1.755468 5 1 0 -0.936203 1.256093 2.452756 6 1 0 -2.653372 0.912743 2.359144 7 1 0 -0.299048 -0.917187 1.703762 8 1 0 -1.706222 -1.245181 2.682626 9 1 0 -2.167941 -2.503895 0.597756 10 1 0 -1.648064 2.496950 0.427813 11 6 0 -2.366774 -0.729055 -0.535570 12 1 0 -2.797857 -1.232155 -1.398397 13 6 0 -2.142629 0.718803 -0.609219 14 1 0 -2.279432 1.217030 -1.566941 15 8 0 1.800887 -0.000148 0.389696 16 6 0 1.561269 1.134547 -0.385849 17 8 0 1.679770 2.245917 0.045966 18 6 0 1.591578 -1.130982 -0.399801 19 8 0 1.716462 -2.243639 0.028280 20 6 0 1.181158 0.671323 -1.749272 21 1 0 0.940577 1.365158 -2.543724 22 6 0 1.207563 -0.664540 -1.759447 23 1 0 0.988857 -1.355572 -2.562642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511682 0.000000 3 C 2.548914 2.856551 0.000000 4 C 1.544786 2.552792 1.511420 0.000000 5 H 1.096190 2.154751 3.457478 2.175292 0.000000 6 H 1.103164 2.125079 3.012701 2.179548 1.753659 7 H 2.183138 3.031513 2.134290 1.100447 2.385395 8 H 2.173183 3.457118 2.150890 1.096646 2.627193 9 H 3.520646 3.943783 1.087991 2.238568 4.369864 10 H 2.239909 1.087760 3.943051 3.521974 2.479287 11 C 2.879730 2.446594 1.344084 2.492195 3.862309 12 H 3.955613 3.403455 2.115862 3.488213 4.948587 13 C 2.487909 1.344147 2.446512 2.887051 3.334641 14 H 3.485021 2.116411 3.403494 3.965336 4.238367 15 O 3.857822 3.866645 4.091540 3.548545 3.650483 16 C 3.960061 3.477835 4.511667 4.103897 3.782832 17 O 4.099794 3.597269 5.245121 4.618021 3.689946 18 C 4.400478 4.330378 3.759652 3.695126 4.497208 19 O 4.889510 5.094761 3.872568 3.850546 5.016258 20 C 4.597670 3.794284 4.478963 4.572527 4.741541 21 H 5.148401 4.079555 5.125516 5.328287 5.338447 22 C 4.835025 4.287884 4.057331 4.369252 5.101688 23 H 5.569707 4.972656 4.347081 4.964681 5.973347 6 7 8 9 10 6 H 0.000000 7 H 3.053033 0.000000 8 H 2.378732 1.745249 0.000000 9 H 3.874473 2.689544 2.478755 0.000000 10 H 2.692656 3.886415 4.369337 5.030666 0.000000 11 C 3.340210 3.053767 3.325583 2.115188 3.442638 12 H 4.329039 3.995828 4.224522 2.449234 4.308514 13 C 3.018219 3.380109 3.857969 3.441397 2.117035 14 H 3.955574 4.378848 4.944682 4.306232 2.452726 15 O 4.955050 2.641488 4.371207 4.697194 4.258194 16 C 5.034618 3.469419 5.074953 5.302145 3.580225 17 O 5.089623 4.082797 5.532150 6.137594 3.359063 18 C 5.459687 2.836397 4.515516 4.124802 4.933773 19 O 5.872914 2.937515 4.444912 3.934542 5.826907 20 C 5.625032 4.078948 5.625982 5.177549 4.009628 21 H 6.095840 4.978646 6.413592 5.873786 4.100250 22 C 5.861522 3.785172 5.344091 4.509287 4.788918 23 H 6.529553 4.478067 5.898176 4.612173 5.544196 11 12 13 14 15 11 C 0.000000 12 H 1.087848 0.000000 13 C 1.466955 2.204170 0.000000 14 H 2.204224 2.509120 1.088200 0.000000 15 O 4.330914 5.085623 4.131106 4.686038 0.000000 16 C 4.350282 5.062461 3.733845 4.019051 1.395141 17 O 5.056002 5.850838 4.167982 4.397198 2.275440 18 C 3.981021 4.502729 4.172512 4.675478 1.394955 19 O 4.391436 4.841238 4.906633 5.521606 2.273983 20 C 4.002743 4.424805 3.514191 3.508094 2.325966 21 H 4.399657 4.694007 3.696789 3.368161 3.348007 22 C 3.778614 4.061519 3.802690 3.966926 2.326428 23 H 3.970114 3.963572 4.233804 4.276847 3.348562 16 17 18 19 20 16 C 0.000000 17 O 1.198186 0.000000 18 C 2.265774 3.407335 0.000000 19 O 3.407011 4.489740 1.198689 0.000000 20 C 1.489290 2.439434 2.288628 3.455900 0.000000 21 H 2.257181 2.833485 3.354240 4.498958 1.081869 22 C 2.290981 3.457348 1.487842 2.438955 1.336162 23 H 3.356602 4.500324 2.256457 2.833893 2.192454 21 22 23 21 H 0.000000 22 C 2.192270 0.000000 23 H 2.721225 1.081887 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0717208 0.6725245 0.5720868 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 768.1578582259 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= -0.000395 0.000019 0.000316 Rot= 1.000000 0.000032 0.000132 0.000001 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.711291652 A.U. after 12 cycles NFock= 12 Conv=0.98D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.87D-01 1.22D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.23D-02 2.82D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.18D-04 2.50D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.01D-07 9.06D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.20D-10 5.03D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.55D-13 8.82D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.84D-16 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530826 0.000062408 0.000239147 2 6 0.000012291 -0.000019576 0.000181760 3 6 -0.000242263 0.000034829 0.000156295 4 6 -0.000270289 0.000050838 0.000219619 5 1 -0.000170900 -0.000050265 -0.000042671 6 1 0.000068622 -0.000035880 -0.000098743 7 1 -0.000048340 0.000027502 0.000014992 8 1 -0.000012116 0.000003082 0.000007596 9 1 -0.000033464 0.000022834 0.000016012 10 1 0.000016210 -0.000021165 0.000022789 11 6 0.000028886 0.000006014 0.000119971 12 1 0.000005679 0.000001386 0.000007203 13 6 0.000263361 -0.000023061 0.000070187 14 1 0.000063944 -0.000041611 0.000068884 15 8 0.000019747 -0.000007053 -0.000129173 16 6 0.000062472 -0.000002532 -0.000106912 17 8 0.000006500 -0.000006890 -0.000125370 18 6 0.000119147 -0.000001527 -0.000124609 19 8 0.000161299 -0.000004733 -0.000175909 20 6 0.000199085 0.000002664 -0.000143341 21 1 0.000022435 -0.000000449 -0.000012100 22 6 0.000229891 0.000000152 -0.000154166 23 1 0.000028629 0.000003033 -0.000011460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530826 RMS 0.000121269 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 = 0.000000126 at pt 7 Maximum DWI gradient std dev = 0.117116323 at pt 139 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27900 NET REACTION COORDINATE UP TO THIS POINT = 17.30983 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714077 0.756436 1.845110 2 6 0 -1.794106 1.419987 0.489193 3 6 0 -2.039790 -1.424437 0.571531 4 6 0 -1.398324 -0.752874 1.764067 5 1 0 -0.969097 1.257662 2.473733 6 1 0 -2.683220 0.906208 2.350417 7 1 0 -0.310060 -0.908673 1.711150 8 1 0 -1.715595 -1.245077 2.691180 9 1 0 -2.183125 -2.502327 0.606987 10 1 0 -1.642101 2.495623 0.434096 11 6 0 -2.365414 -0.728702 -0.531498 12 1 0 -2.793875 -1.230864 -1.396188 13 6 0 -2.132468 0.717768 -0.605964 14 1 0 -2.255317 1.214523 -1.566327 15 8 0 1.801126 -0.000360 0.385897 16 6 0 1.563898 1.134358 -0.390283 17 8 0 1.680062 2.245764 0.042004 18 6 0 1.596380 -1.131095 -0.404857 19 8 0 1.721379 -2.243843 0.022855 20 6 0 1.189871 0.671273 -1.755511 21 1 0 0.952271 1.365193 -2.550814 22 6 0 1.217455 -0.664520 -1.766014 23 1 0 1.002996 -1.355502 -2.570419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511693 0.000000 3 C 2.546429 2.856202 0.000000 4 C 1.544113 2.550152 1.511495 0.000000 5 H 1.096080 2.155317 3.458094 2.174884 0.000000 6 H 1.103179 2.125711 3.001723 2.178834 1.754122 7 H 2.182154 3.019640 2.134646 1.100633 2.389324 8 H 2.172991 3.457959 2.151786 1.096569 2.620734 9 H 3.517455 3.943318 1.087956 2.239494 4.369912 10 H 2.240739 1.087719 3.942577 3.518662 2.479032 11 C 2.877176 2.446440 1.344154 2.491077 3.863516 12 H 3.952383 3.403117 2.116136 3.487585 4.949633 13 C 2.486827 1.344235 2.446247 2.884233 3.336083 14 H 3.484349 2.116623 3.403086 3.961895 4.240083 15 O 3.880554 3.867008 4.100621 3.564002 3.689961 16 C 3.985590 3.482995 4.523172 4.120392 3.825423 17 O 4.121829 3.598851 5.252435 4.629664 3.729302 18 C 4.425410 4.336213 3.776389 3.716925 4.535870 19 O 4.911685 5.098996 3.888299 3.871351 5.050347 20 C 4.626515 3.808331 4.498648 4.595038 4.784507 21 H 5.177272 4.097222 5.146212 5.350673 5.380454 22 C 4.863457 4.301236 4.080593 4.394494 5.143078 23 H 5.598184 4.988822 4.374374 4.991720 6.013422 6 7 8 9 10 6 H 0.000000 7 H 3.055216 0.000000 8 H 2.383369 1.746184 0.000000 9 H 3.861056 2.695790 2.478532 0.000000 10 H 2.698602 3.872264 4.369516 5.030119 0.000000 11 C 3.328568 3.047350 3.327846 2.115448 3.442648 12 H 4.314669 3.991077 4.227229 2.449968 4.308506 13 C 3.013142 3.366823 3.859754 3.441341 2.117299 14 H 3.952093 4.362778 4.946443 4.306214 2.453354 15 O 4.979012 2.653004 4.385314 4.709881 4.253007 16 C 5.059793 3.478751 5.090403 5.316033 3.579256 17 O 5.114823 4.086208 5.543879 6.147177 3.354539 18 C 5.482437 2.856828 4.535153 4.145934 4.934033 19 O 5.894138 2.959690 4.464335 3.956410 5.826204 20 C 5.649307 4.094357 5.646874 5.199061 4.017798 21 H 6.119602 4.992822 6.435023 5.895771 4.113189 22 C 5.884510 3.805729 5.367160 4.535704 4.796253 23 H 6.551194 4.500622 5.923458 4.643542 5.554711 11 12 13 14 15 11 C 0.000000 12 H 1.087857 0.000000 13 C 1.466998 2.204332 0.000000 14 H 2.204340 2.509762 1.088189 0.000000 15 O 4.328066 5.079764 4.119789 4.662815 0.000000 16 C 4.350911 5.059279 3.726015 3.996987 1.395106 17 O 5.053932 5.845635 4.158127 4.374630 2.275520 18 C 3.984190 4.501892 4.166899 4.656877 1.394910 19 O 4.393727 4.840179 4.900887 5.504535 2.274066 20 C 4.012255 4.429161 3.515900 3.492882 2.326017 21 H 4.412376 4.701731 3.703676 3.358651 3.348068 22 C 3.790132 4.067958 3.805052 3.953583 2.326478 23 H 3.987012 3.976253 4.241305 4.269640 3.348615 16 17 18 19 20 16 C 0.000000 17 O 1.198161 0.000000 18 C 2.265733 3.407325 0.000000 19 O 3.407011 4.489838 1.198653 0.000000 20 C 1.489360 2.439338 2.288678 3.455863 0.000000 21 H 2.257269 2.833335 3.354320 4.498937 1.081889 22 C 2.290986 3.457265 1.487960 2.438904 1.336119 23 H 3.356636 4.500254 2.256573 2.833777 2.192444 21 22 23 21 H 0.000000 22 C 2.192252 0.000000 23 H 2.721238 1.081904 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0727468 0.6689692 0.5694177 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 767.5164560044 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= -0.000377 0.000026 0.000349 Rot= 1.000000 0.000034 0.000134 0.000003 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.711370255 A.U. after 13 cycles NFock= 13 Conv=0.29D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.87D-01 1.15D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.25D-02 2.83D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.21D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.02D-07 9.01D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.20D-10 5.13D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.56D-13 8.99D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.99D-16 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000443511 0.000051179 0.000194632 2 6 -0.000021975 -0.000018860 0.000158148 3 6 -0.000197174 0.000035910 0.000121967 4 6 -0.000262947 0.000041061 0.000197175 5 1 -0.000128498 -0.000034492 -0.000028686 6 1 0.000045578 -0.000023037 -0.000068663 7 1 -0.000036749 0.000018340 0.000018557 8 1 -0.000018597 -0.000000225 0.000012386 9 1 -0.000025779 0.000015520 0.000011704 10 1 0.000008656 -0.000012794 0.000020185 11 6 0.000045161 -0.000004015 0.000106847 12 1 0.000010193 0.000000442 0.000007744 13 6 0.000205468 -0.000006683 0.000082768 14 1 0.000049853 -0.000031962 0.000060337 15 8 -0.000006362 -0.000008995 -0.000115432 16 6 0.000057313 -0.000003587 -0.000100020 17 8 0.000008548 -0.000008736 -0.000119030 18 6 0.000102369 -0.000002659 -0.000111614 19 8 0.000136451 -0.000005760 -0.000153863 20 6 0.000199275 0.000001187 -0.000134728 21 1 0.000023614 -0.000001423 -0.000010367 22 6 0.000220870 -0.000003971 -0.000141212 23 1 0.000028243 0.000003562 -0.000008834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443511 RMS 0.000105106 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 = 0.000000083 at pt 7 Maximum DWI gradient std dev = 0.098261841 at pt 140 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27914 NET REACTION COORDINATE UP TO THIS POINT = 17.58897 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.733626 0.756212 1.852801 2 6 0 -1.795393 1.419756 0.495916 3 6 0 -2.048223 -1.423740 0.578768 4 6 0 -1.411161 -0.751220 1.773209 5 1 0 -0.999910 1.259128 2.493090 6 1 0 -2.710978 0.901145 2.343559 7 1 0 -0.321891 -0.901434 1.720933 8 1 0 -1.727651 -1.244823 2.699779 9 1 0 -2.196265 -2.500932 0.615258 10 1 0 -1.638831 2.494732 0.441273 11 6 0 -2.363321 -0.728362 -0.527590 12 1 0 -2.788017 -1.229801 -1.394566 13 6 0 -2.123454 0.717020 -0.602119 14 1 0 -2.233553 1.212595 -1.564625 15 8 0 1.800554 -0.000637 0.382138 16 6 0 1.566644 1.134087 -0.394986 17 8 0 1.680378 2.245540 0.037754 18 6 0 1.601049 -1.131291 -0.409974 19 8 0 1.725981 -2.244114 0.017466 20 6 0 1.199778 0.671104 -1.762265 21 1 0 0.965963 1.365083 -2.558665 22 6 0 1.228303 -0.664626 -1.772944 23 1 0 1.018707 -1.355583 -2.578674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511702 0.000000 3 C 2.544469 2.855917 0.000000 4 C 1.543589 2.547989 1.511562 0.000000 5 H 1.096009 2.155760 3.458522 2.174593 0.000000 6 H 1.103207 2.126273 2.993130 2.178332 1.754498 7 H 2.181324 3.009949 2.134846 1.100821 2.392481 8 H 2.172913 3.458552 2.152549 1.096514 2.615740 9 H 3.514901 3.942935 1.087929 2.240252 4.369848 10 H 2.241394 1.087690 3.942199 3.515976 2.478889 11 C 2.875193 2.446328 1.344197 2.490142 3.864391 12 H 3.949858 3.402849 2.116354 3.487057 4.950350 13 C 2.485987 1.344300 2.446019 2.881887 3.337148 14 H 3.483821 2.116773 3.402755 3.959044 4.241355 15 O 3.902064 3.867984 4.108159 3.579605 3.726356 16 C 4.010875 3.489786 4.534086 4.137968 3.865724 17 O 4.143419 3.601780 5.259162 4.642197 3.766382 18 C 4.450042 4.343305 3.792139 3.739539 4.572403 19 O 4.933487 5.104208 3.902908 3.892690 5.082510 20 C 4.656265 3.825038 4.518663 4.619479 4.826225 21 H 5.207642 4.118075 5.167818 5.375369 5.421819 22 C 4.892630 4.316840 4.103952 4.421478 5.183127 23 H 5.627876 5.007472 4.402288 5.020797 6.052630 6 7 8 9 10 6 H 0.000000 7 H 3.056909 0.000000 8 H 2.387259 1.747060 0.000000 9 H 3.850465 2.700775 2.478435 0.000000 10 H 2.703277 3.860803 4.369555 5.029678 0.000000 11 C 3.319587 3.041915 3.329673 2.115659 3.442661 12 H 4.303538 3.986970 4.229452 2.450579 4.308489 13 C 3.009336 3.355830 3.861091 3.441297 2.117495 14 H 3.949536 4.349535 4.947725 4.306224 2.453812 15 O 5.001430 2.666192 4.400874 4.720209 4.249674 16 C 5.084480 3.490991 5.107755 5.328549 3.581307 17 O 5.138885 4.092141 5.557308 6.155556 3.352921 18 C 5.505117 2.879461 4.556720 4.164926 4.936546 19 O 5.915232 2.983014 4.485639 3.975842 5.827370 20 C 5.674920 4.113516 5.670137 5.219917 4.029752 21 H 6.145480 5.011050 6.458978 5.917731 4.130459 22 C 5.908905 3.829667 5.392545 4.561051 4.806740 23 H 6.575085 4.526596 5.951203 4.674299 5.568439 11 12 13 14 15 11 C 0.000000 12 H 1.087867 0.000000 13 C 1.467045 2.204479 0.000000 14 H 2.204449 2.510309 1.088179 0.000000 15 O 4.323777 5.071736 4.108726 4.640671 0.000000 16 C 4.350969 5.054721 3.719365 3.976897 1.395075 17 O 5.051259 5.839186 4.149090 4.353556 2.275600 18 C 3.986530 4.499225 4.162343 4.640172 1.394855 19 O 4.395109 4.837235 4.895953 5.489058 2.274145 20 C 4.022264 4.432962 3.520216 3.481384 2.326076 21 H 4.426275 4.709662 3.713833 3.353844 3.348142 22 C 3.801938 4.073502 3.809731 3.943577 2.326527 23 H 4.004805 3.988619 4.251545 4.266266 3.348667 16 17 18 19 20 16 C 0.000000 17 O 1.198135 0.000000 18 C 2.265689 3.407308 0.000000 19 O 3.407014 4.489932 1.198619 0.000000 20 C 1.489428 2.439240 2.288742 3.455840 0.000000 21 H 2.257363 2.833194 3.354415 4.498932 1.081911 22 C 2.290984 3.457176 1.488087 2.438859 1.336077 23 H 3.356663 4.500177 2.256699 2.833666 2.192435 21 22 23 21 H 0.000000 22 C 2.192237 0.000000 23 H 2.721251 1.081921 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0737333 0.6653196 0.5666485 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 766.8384447769 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= -0.000346 0.000031 0.000367 Rot= 1.000000 0.000035 0.000133 0.000002 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.711438502 A.U. after 13 cycles NFock= 13 Conv=0.30D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.87D-01 1.11D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.27D-02 2.85D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.25D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.02D-07 9.13D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.21D-10 5.22D-06. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.58D-13 9.14D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.33D-16 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000372509 0.000042212 0.000163002 2 6 -0.000042228 -0.000017128 0.000137566 3 6 -0.000154695 0.000034662 0.000096605 4 6 -0.000236152 0.000033722 0.000172621 5 1 -0.000101853 -0.000025904 -0.000021423 6 1 0.000033690 -0.000016361 -0.000050686 7 1 -0.000030840 0.000013360 0.000019265 8 1 -0.000019240 -0.000001216 0.000011851 9 1 -0.000019353 0.000010155 0.000008915 10 1 0.000003742 -0.000007450 0.000017541 11 6 0.000051614 -0.000008452 0.000094552 12 1 0.000012631 0.000000675 0.000009190 13 6 0.000160292 0.000004820 0.000088326 14 1 0.000038973 -0.000024370 0.000052395 15 8 -0.000027102 -0.000009713 -0.000103579 16 6 0.000051113 -0.000003908 -0.000092062 17 8 0.000006066 -0.000010321 -0.000110282 18 6 0.000084931 -0.000003455 -0.000098634 19 8 0.000105875 -0.000006176 -0.000130862 20 6 0.000194486 0.000000528 -0.000123620 21 1 0.000024148 -0.000002586 -0.000007919 22 6 0.000208961 -0.000007356 -0.000126931 23 1 0.000027451 0.000004261 -0.000005833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372509 RMS 0.000091104 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 = 0.000000052 at pt 7 Maximum DWI gradient std dev = 0.087980462 at pt 188 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27923 NET REACTION COORDINATE UP TO THIS POINT = 17.86820 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.752672 0.756121 1.860600 2 6 0 -1.797744 1.419745 0.503087 3 6 0 -2.055658 -1.423061 0.585665 4 6 0 -1.424081 -0.749632 1.782581 5 1 0 -1.029402 1.260595 2.511383 6 1 0 -2.737291 0.896722 2.337988 7 1 0 -0.333860 -0.894797 1.732137 8 1 0 -1.740947 -1.244576 2.708256 9 1 0 -2.207325 -2.499708 0.622681 10 1 0 -1.637753 2.494231 0.449196 11 6 0 -2.360625 -0.728007 -0.523763 12 1 0 -2.780791 -1.228895 -1.393271 13 6 0 -2.115409 0.716555 -0.597772 14 1 0 -2.213773 1.211205 -1.562014 15 8 0 1.799162 -0.000967 0.378435 16 6 0 1.569446 1.133746 -0.399907 17 8 0 1.680604 2.245258 0.033279 18 6 0 1.605446 -1.131562 -0.415084 19 8 0 1.729926 -2.244443 0.012241 20 6 0 1.210801 0.670826 -1.769460 21 1 0 0.981559 1.364839 -2.567190 22 6 0 1.240016 -0.664850 -1.780165 23 1 0 1.035857 -1.355809 -2.587312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511711 0.000000 3 C 2.542852 2.855676 0.000000 4 C 1.543163 2.546159 1.511623 0.000000 5 H 1.095962 2.156138 3.458844 2.174382 0.000000 6 H 1.103241 2.126773 2.986076 2.177952 1.754809 7 H 2.180610 3.001770 2.134958 1.100999 2.395144 8 H 2.172889 3.458989 2.153206 1.096471 2.611692 9 H 3.512774 3.942610 1.087908 2.240894 4.369734 10 H 2.241940 1.087668 3.941884 3.513719 2.478824 11 C 2.873575 2.446241 1.344223 2.489338 3.865075 12 H 3.947784 3.402624 2.116532 3.486602 4.950884 13 C 2.485304 1.344350 2.445823 2.879882 3.337999 14 H 3.483390 2.116887 3.402482 3.956616 4.242374 15 O 3.922438 3.869327 4.113992 3.594638 3.760556 16 C 4.035959 3.497879 4.544226 4.155908 3.904576 17 O 4.164615 3.605703 5.265106 4.654943 3.801933 18 C 4.474264 4.351310 3.806593 3.762132 4.607499 19 O 4.954626 5.109957 3.915882 3.913609 5.113208 20 C 4.686874 3.844046 4.538803 4.645137 4.867438 21 H 5.239455 4.141756 5.190141 5.401722 5.463217 22 C 4.922450 4.334369 4.127166 4.449468 5.222545 23 H 5.658628 5.028276 4.430550 5.051209 6.091597 6 7 8 9 10 6 H 0.000000 7 H 3.058280 0.000000 8 H 2.390598 1.747869 0.000000 9 H 3.841728 2.704904 2.478405 0.000000 10 H 2.707130 3.851180 4.369517 5.029308 0.000000 11 C 3.312286 3.037215 3.331185 2.115836 3.442675 12 H 4.294465 3.983374 4.231318 2.451100 4.308468 13 C 3.006307 3.346468 3.862134 3.441265 2.117647 14 H 3.947529 4.338289 4.948700 4.306253 2.454164 15 O 5.022459 2.679781 4.416673 4.728140 4.247753 16 C 5.108838 3.504736 5.125992 5.339633 3.585809 17 O 5.162173 4.099284 5.571486 6.162637 3.353576 18 C 5.527450 2.903020 4.578905 4.181627 4.940819 19 O 5.935659 3.006461 4.507238 3.992462 5.829857 20 C 5.701718 4.135013 5.694868 5.240059 4.044936 21 H 6.173309 5.031947 6.484706 5.939612 4.151495 22 C 5.934362 3.855675 5.419238 4.585252 4.819897 23 H 6.600691 4.554811 5.980473 4.704338 5.584925 11 12 13 14 15 11 C 0.000000 12 H 1.087876 0.000000 13 C 1.467095 2.204616 0.000000 14 H 2.204557 2.510792 1.088171 0.000000 15 O 4.318144 5.061889 4.097766 4.619345 0.000000 16 C 4.350508 5.049100 3.713672 3.958439 1.395048 17 O 5.047982 5.831709 4.140637 4.333635 2.275679 18 C 3.988030 4.495041 4.158566 4.624979 1.394792 19 O 4.395394 4.832533 4.891445 5.474719 2.274220 20 C 4.032812 4.436583 3.526843 3.473147 2.326140 21 H 4.441372 4.718138 3.726942 3.353227 3.348224 22 C 3.814072 4.078569 3.816440 3.936474 2.326572 23 H 4.023488 4.001080 4.264205 4.266250 3.348715 16 17 18 19 20 16 C 0.000000 17 O 1.198109 0.000000 18 C 2.265644 3.407284 0.000000 19 O 3.407019 4.490021 1.198585 0.000000 20 C 1.489495 2.439143 2.288816 3.455827 0.000000 21 H 2.257461 2.833061 3.354520 4.498937 1.081933 22 C 2.290978 3.457083 1.488222 2.438820 1.336038 23 H 3.356686 4.500098 2.256833 2.833563 2.192427 21 22 23 21 H 0.000000 22 C 2.192223 0.000000 23 H 2.721264 1.081939 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0747258 0.6616681 0.5638444 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 766.1479552025 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= -0.000306 0.000036 0.000377 Rot= 1.000000 0.000036 0.000133 -0.000001 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.711497581 A.U. after 13 cycles NFock= 13 Conv=0.31D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.88D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.29D-02 2.87D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.29D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.03D-07 9.30D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.23D-10 5.30D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.58D-13 9.33D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.52D-16 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000314686 0.000035177 0.000139421 2 6 -0.000053872 -0.000015539 0.000119131 3 6 -0.000116367 0.000031931 0.000077362 4 6 -0.000202340 0.000028153 0.000148637 5 1 -0.000083640 -0.000021627 -0.000019168 6 1 0.000028581 -0.000013021 -0.000040030 7 1 -0.000027441 0.000010674 0.000018433 8 1 -0.000017349 -0.000001449 0.000009642 9 1 -0.000014007 0.000006407 0.000007056 10 1 0.000000534 -0.000004150 0.000015108 11 6 0.000054076 -0.000009821 0.000082474 12 1 0.000013838 0.000001311 0.000010509 13 6 0.000126035 0.000013020 0.000089334 14 1 0.000030781 -0.000018714 0.000045897 15 8 -0.000042669 -0.000009256 -0.000093919 16 6 0.000044431 -0.000003709 -0.000083637 17 8 0.000001979 -0.000011463 -0.000100468 18 6 0.000067795 -0.000003946 -0.000086391 19 8 0.000074261 -0.000005835 -0.000109086 20 6 0.000185575 0.000000725 -0.000110929 21 1 0.000024114 -0.000003894 -0.000004916 22 6 0.000194168 -0.000010015 -0.000111819 23 1 0.000026203 0.000005040 -0.000002642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314686 RMS 0.000078886 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 = 0.000000031 at pt 7 Maximum DWI gradient std dev = 0.084467113 at pt 283 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27925 NET REACTION COORDINATE UP TO THIS POINT = 18.14745 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771279 0.756080 1.868472 2 6 0 -1.800999 1.419930 0.510637 3 6 0 -2.061965 -1.422417 0.592230 4 6 0 -1.436725 -0.748074 1.792025 5 1 0 -1.057911 1.262098 2.528859 6 1 0 -2.762461 0.892507 2.333405 7 1 0 -0.345587 -0.888400 1.744255 8 1 0 -1.754689 -1.244421 2.716530 9 1 0 -2.216264 -2.498669 0.629345 10 1 0 -1.638582 2.494086 0.457761 11 6 0 -2.357303 -0.727641 -0.519993 12 1 0 -2.772356 -1.228132 -1.392193 13 6 0 -2.108148 0.716349 -0.593000 14 1 0 -2.195657 1.210305 -1.558637 15 8 0 1.796918 -0.001333 0.374798 16 6 0 1.572246 1.133353 -0.405009 17 8 0 1.680659 2.244932 0.028624 18 6 0 1.609438 -1.131891 -0.420149 19 8 0 1.732949 -2.244816 0.007253 20 6 0 1.222869 0.670459 -1.777038 21 1 0 0.998988 1.364483 -2.576310 22 6 0 1.252499 -0.665171 -1.787622 23 1 0 1.054310 -1.356156 -2.596258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511720 0.000000 3 C 2.541483 2.855468 0.000000 4 C 1.542806 2.544581 1.511678 0.000000 5 H 1.095929 2.156457 3.459086 2.174217 0.000000 6 H 1.103276 2.127221 2.980144 2.177654 1.755076 7 H 2.179987 2.994733 2.135015 1.101161 2.397426 8 H 2.172897 3.459317 2.153776 1.096436 2.608325 9 H 3.510959 3.942329 1.087890 2.241448 4.369589 10 H 2.242405 1.087651 3.941615 3.511782 2.478794 11 C 2.872215 2.446167 1.344239 2.488636 3.865615 12 H 3.946034 3.402430 2.116681 3.486203 4.951284 13 C 2.484734 1.344389 2.445654 2.878140 3.338688 14 H 3.483029 2.116977 3.402253 3.954512 4.243202 15 O 3.941671 3.870845 4.117976 3.608684 3.792925 16 C 4.060815 3.507038 4.553453 4.173803 3.942320 17 O 4.185403 3.610388 5.270136 4.667521 3.836261 18 C 4.497940 4.359957 3.819491 3.784195 4.641398 19 O 4.974850 5.115911 3.926819 3.933507 5.142552 20 C 4.718262 3.865092 4.558913 4.671604 4.908435 21 H 5.272630 4.168002 5.213050 5.429360 5.504913 22 C 4.952799 4.353561 4.150035 4.478021 5.261594 23 H 5.690282 5.050964 4.458925 5.082523 6.130543 6 7 8 9 10 6 H 0.000000 7 H 3.059413 0.000000 8 H 2.393502 1.748611 0.000000 9 H 3.834348 2.708399 2.478413 0.000000 10 H 2.710388 3.842931 4.369434 5.028992 0.000000 11 C 3.306193 3.033095 3.332459 2.115989 3.442686 12 H 4.286874 3.980193 4.232909 2.451554 4.308443 13 C 3.003831 3.338353 3.862970 3.441243 2.117767 14 H 3.945916 4.328559 4.949463 4.306295 2.454442 15 O 5.042126 2.693070 4.432030 4.733615 4.246959 16 C 5.132895 3.519220 5.144542 5.349232 3.592407 17 O 5.184823 4.106925 5.585879 6.168357 3.356129 18 C 5.549211 2.926782 4.600953 4.195892 4.946521 19 O 5.955040 3.029415 4.528200 4.005961 5.833299 20 C 5.729564 4.158076 5.720557 5.259438 4.062985 21 H 6.202949 5.054765 6.511780 5.961377 4.175928 22 C 5.960632 3.883023 5.446659 4.608228 4.835391 23 H 6.627655 4.584601 6.010714 4.733551 5.603844 11 12 13 14 15 11 C 0.000000 12 H 1.087884 0.000000 13 C 1.467146 2.204742 0.000000 14 H 2.204665 2.511227 1.088166 0.000000 15 O 4.311117 5.050302 4.086715 4.598575 0.000000 16 C 4.349469 5.042490 3.708711 3.941303 1.395023 17 O 5.044037 5.823249 4.132559 4.314588 2.275755 18 C 3.988536 4.489348 4.155276 4.610942 1.394722 19 O 4.394312 4.825958 4.887007 5.461119 2.274291 20 C 4.043820 4.440109 3.535495 3.467773 2.326206 21 H 4.457591 4.727242 3.742712 3.356365 3.348311 22 C 3.826416 4.083227 3.824876 3.931873 2.326614 23 H 4.042897 4.013668 4.278956 4.269153 3.348759 16 17 18 19 20 16 C 0.000000 17 O 1.198082 0.000000 18 C 2.265600 3.407258 0.000000 19 O 3.407024 4.490104 1.198554 0.000000 20 C 1.489563 2.439047 2.288897 3.455822 0.000000 21 H 2.257564 2.832940 3.354633 4.498949 1.081956 22 C 2.290970 3.456989 1.488360 2.438788 1.336001 23 H 3.356707 4.500017 2.256970 2.833468 2.192420 21 22 23 21 H 0.000000 22 C 2.192212 0.000000 23 H 2.721275 1.081957 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0757521 0.6580886 0.5610577 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 765.4630380846 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= -0.000258 0.000039 0.000381 Rot= 1.000000 0.000037 0.000132 -0.000007 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.711548397 A.U. after 13 cycles NFock= 13 Conv=0.34D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.88D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-02 3.00D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.33D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.05D-07 9.43D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.25D-10 5.38D-06. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.57D-13 9.52D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.65D-16 3.57D-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 -0.000264373 0.000029156 0.000119505 2 6 -0.000059494 -0.000014739 0.000100967 3 6 -0.000082663 0.000028504 0.000061961 4 6 -0.000167839 0.000023409 0.000126018 5 1 -0.000069627 -0.000019133 -0.000018818 6 1 0.000026288 -0.000011026 -0.000032788 7 1 -0.000025197 0.000009007 0.000016904 8 1 -0.000014635 -0.000001472 0.000007174 9 1 -0.000009529 0.000003796 0.000005751 10 1 -0.000001601 -0.000002071 0.000012760 11 6 0.000055309 -0.000010216 0.000070760 12 1 0.000014483 0.000002075 0.000011655 13 6 0.000099818 0.000018894 0.000087499 14 1 0.000024426 -0.000014354 0.000040418 15 8 -0.000054372 -0.000008041 -0.000086220 16 6 0.000037386 -0.000003042 -0.000074962 17 8 -0.000002430 -0.000012183 -0.000090128 18 6 0.000051359 -0.000004242 -0.000075007 19 8 0.000044335 -0.000004617 -0.000089603 20 6 0.000173247 0.000001779 -0.000097019 21 1 0.000023642 -0.000005372 -0.000001393 22 6 0.000176893 -0.000011994 -0.000096102 23 1 0.000024574 0.000005883 0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264373 RMS 0.000067931 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 = 0.000000031 at pt 6 Maximum DWI gradient std dev = 0.085108352 at pt 283 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27925 NET REACTION COORDINATE UP TO THIS POINT = 18.42671 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.789409 0.756044 1.876379 2 6 0 -1.805019 1.420283 0.518489 3 6 0 -2.067007 -1.421834 0.598473 4 6 0 -1.448868 -0.746536 1.801468 5 1 0 -1.085499 1.263651 2.545598 6 1 0 -2.786564 0.888319 2.329669 7 1 0 -0.356841 -0.882084 1.757064 8 1 0 -1.768462 -1.244390 2.724566 9 1 0 -2.222982 -2.497840 0.635316 10 1 0 -1.641134 2.494264 0.466855 11 6 0 -2.353250 -0.727299 -0.516285 12 1 0 -2.762667 -1.227546 -1.391295 13 6 0 -2.101500 0.716364 -0.587880 14 1 0 -2.178965 1.209841 -1.554615 15 8 0 1.793742 -0.001721 0.371236 16 6 0 1.574977 1.132929 -0.410259 17 8 0 1.680474 2.244581 0.023831 18 6 0 1.612882 -1.132260 -0.425140 19 8 0 1.734813 -2.245219 0.002543 20 6 0 1.235915 0.670034 -1.784946 21 1 0 1.018202 1.364053 -2.585957 22 6 0 1.265652 -0.665562 -1.795270 23 1 0 1.073943 -1.356590 -2.605454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511728 0.000000 3 C 2.540326 2.855288 0.000000 4 C 1.542506 2.543223 1.511728 0.000000 5 H 1.095905 2.156713 3.459261 2.174079 0.000000 6 H 1.103307 2.127625 2.975165 2.177424 1.755312 7 H 2.179438 2.988676 2.135024 1.101303 2.399356 8 H 2.172923 3.459566 2.154272 1.096407 2.605521 9 H 3.509413 3.942084 1.087876 2.241925 4.369423 10 H 2.242800 1.087639 3.941385 3.510119 2.478772 11 C 2.871073 2.446104 1.344247 2.488022 3.866032 12 H 3.944560 3.402259 2.116806 3.485853 4.951574 13 C 2.484260 1.344416 2.445509 2.876628 3.339231 14 H 3.482729 2.117045 3.402063 3.952688 4.243855 15 O 3.959625 3.872320 4.119919 3.621440 3.823486 16 C 4.085321 3.517033 4.561623 4.191391 3.978984 17 O 4.205682 3.615635 5.274128 4.679696 3.869385 18 C 4.520871 4.368978 3.830564 3.805376 4.674071 19 O 4.993895 5.121770 3.935344 3.951963 5.170441 20 C 4.750293 3.887926 4.578852 4.698627 4.949238 21 H 5.307052 4.196585 5.236437 5.458069 5.546936 22 C 4.983510 4.374158 4.172358 4.506851 5.300275 23 H 5.722660 5.075280 4.487201 5.114460 6.169456 6 7 8 9 10 6 H 0.000000 7 H 3.060352 0.000000 8 H 2.396022 1.749286 0.000000 9 H 3.828123 2.711359 2.478445 0.000000 10 H 2.713143 3.835853 4.369325 5.028720 0.000000 11 C 3.301126 3.029475 3.333538 2.116121 3.442693 12 H 4.280540 3.977374 4.234270 2.451950 4.308413 13 C 3.001828 3.331311 3.863647 3.441231 2.117860 14 H 3.944644 4.320127 4.950065 4.306348 2.454657 15 O 5.060319 2.705654 4.446536 4.736498 4.247052 16 C 5.156557 3.534046 5.163076 5.357257 3.600823 17 O 5.206799 4.114703 5.600182 6.172636 3.360311 18 C 5.570174 2.950324 4.622414 4.207521 4.953378 19 O 5.973058 3.051475 4.547967 4.016014 5.837406 20 C 5.758302 4.182316 5.746912 5.277979 4.083605 21 H 6.234256 5.079144 6.539964 5.982984 4.203463 22 C 5.987497 3.911322 5.474469 4.629856 4.852949 23 H 6.655717 4.615610 6.041603 4.761802 5.624926 11 12 13 14 15 11 C 0.000000 12 H 1.087893 0.000000 13 C 1.467197 2.204859 0.000000 14 H 2.204771 2.511620 1.088162 0.000000 15 O 4.302522 5.036866 4.075348 4.578119 0.000000 16 C 4.347718 5.034822 3.704263 3.925244 1.394999 17 O 5.039317 5.813755 4.124677 4.296212 2.275828 18 C 3.987795 4.481960 4.152172 4.597744 1.394649 19 O 4.391529 4.817237 4.882302 5.447921 2.274355 20 C 4.055138 4.443470 3.545907 3.464945 2.326273 21 H 4.474817 4.736937 3.760899 3.362934 3.348401 22 C 3.838758 4.087344 3.834739 3.929432 2.326653 23 H 4.062793 4.026216 4.295484 4.274604 3.348800 16 17 18 19 20 16 C 0.000000 17 O 1.198054 0.000000 18 C 2.265555 3.407228 0.000000 19 O 3.407028 4.490180 1.198523 0.000000 20 C 1.489631 2.438955 2.288983 3.455824 0.000000 21 H 2.257671 2.832830 3.354751 4.498968 1.081979 22 C 2.290962 3.456897 1.488500 2.438763 1.335967 23 H 3.356728 4.499939 2.257110 2.833383 2.192413 21 22 23 21 H 0.000000 22 C 2.192203 0.000000 23 H 2.721284 1.081975 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0768290 0.6546516 0.5583386 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 764.7995812475 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= -0.000201 0.000041 0.000382 Rot= 1.000000 0.000038 0.000132 -0.000014 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.711591664 A.U. after 13 cycles NFock= 13 Conv=0.39D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.88D-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= 1.35D-02 3.16D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.37D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.06D-07 9.55D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.28D-10 5.45D-06. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.58D-13 9.56D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.77D-16 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218617 0.000023780 0.000101227 2 6 -0.000060093 -0.000014784 0.000082393 3 6 -0.000053582 0.000024849 0.000049352 4 6 -0.000134926 0.000019047 0.000104846 5 1 -0.000058519 -0.000017349 -0.000018665 6 1 0.000025014 -0.000009539 -0.000027209 7 1 -0.000023513 0.000007756 0.000015033 8 1 -0.000011721 -0.000001398 0.000004773 9 1 -0.000005772 0.000002029 0.000004843 10 1 -0.000002964 -0.000000841 0.000010396 11 6 0.000055899 -0.000010460 0.000059605 12 1 0.000014863 0.000002937 0.000012792 13 6 0.000079593 0.000022796 0.000083624 14 1 0.000019362 -0.000010849 0.000035468 15 8 -0.000063158 -0.000006372 -0.000080273 16 6 0.000030172 -0.000001893 -0.000066183 17 8 -0.000006588 -0.000012598 -0.000079574 18 6 0.000035832 -0.000004519 -0.000064453 19 8 0.000017391 -0.000002471 -0.000072801 20 6 0.000158125 0.000003581 -0.000082067 21 1 0.000022839 -0.000007068 0.000002680 22 6 0.000157695 -0.000013422 -0.000079905 23 1 0.000022668 0.000006789 0.000004098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218617 RMS 0.000057974 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 = 0.000000026 at pt 6 Maximum DWI gradient std dev = 0.089112610 at pt 284 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27924 NET REACTION COORDINATE UP TO THIS POINT = 18.70595 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001422 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098110 0.778866 1.449044 2 6 0 -1.458200 1.362076 0.096863 3 6 0 -1.458249 -1.362068 0.096880 4 6 0 -1.098122 -0.778858 1.449049 5 1 0 -0.145451 1.183011 1.802310 6 1 0 -1.852530 1.142156 2.159064 7 1 0 -0.145463 -1.183018 1.802298 8 1 0 -1.852533 -1.142134 2.159087 9 1 0 -1.340026 -2.438534 -0.003267 10 1 0 -1.339967 2.438541 -0.003277 11 6 0 -2.400037 -0.698508 -0.695903 12 1 0 -2.947713 -1.240462 -1.463711 13 6 0 -2.400019 0.698538 -0.695908 14 1 0 -2.947682 1.240500 -1.463719 15 8 0 1.969423 -0.000011 0.411986 16 6 0 1.418173 1.139267 -0.187114 17 8 0 1.812385 2.242491 0.082256 18 6 0 1.418158 -1.139283 -0.187126 19 8 0 1.812362 -2.242510 0.082243 20 6 0 0.332195 0.703533 -1.094473 21 1 0 0.067292 1.336073 -1.930201 22 6 0 0.332199 -0.703528 -1.094484 23 1 0 0.067262 -1.336066 -1.930201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515980 0.000000 3 C 2.557664 2.724144 0.000000 4 C 1.557724 2.557667 1.515977 0.000000 5 H 1.093476 2.159612 3.333071 2.209368 0.000000 6 H 1.097842 2.111050 3.267905 2.182556 1.744437 7 H 2.209369 3.333060 2.159610 1.093476 2.366029 8 H 2.182557 3.267925 2.111049 1.097843 2.906496 9 H 3.538275 3.803765 1.087559 2.218617 4.219325 10 H 2.218616 1.087559 3.803768 3.538276 2.502673 11 C 2.911777 2.400322 1.398492 2.510429 3.855431 12 H 3.997857 3.380421 2.160726 3.481126 4.938906 13 C 2.510426 1.398496 2.400321 2.911782 3.399836 14 H 3.481123 2.160730 3.380420 3.997862 4.303807 15 O 3.330450 3.701781 3.701814 3.330455 2.793785 16 C 3.023008 2.898932 3.822451 3.562017 2.530739 17 O 3.532887 3.387045 4.867249 4.412224 2.813220 18 C 3.562015 3.822418 2.898967 3.023018 3.434498 19 O 4.412222 4.867220 3.387077 3.532896 4.304168 20 C 2.919063 2.249105 2.981898 3.273040 2.974794 21 H 3.617726 2.537083 3.703552 4.153366 3.741701 22 C 3.273043 2.981871 2.249161 2.919084 3.489785 23 H 4.153352 3.703511 2.537108 3.617725 4.508064 6 7 8 9 10 6 H 0.000000 7 H 2.906509 0.000000 8 H 2.284291 1.744436 0.000000 9 H 4.214223 2.502671 2.572758 0.000000 10 H 2.572752 4.219316 4.214235 4.877075 0.000000 11 C 3.440733 3.399832 2.940668 2.151989 3.382981 12 H 4.472225 4.303803 3.785994 2.480510 4.272327 13 C 2.940647 3.855426 3.440757 3.382980 2.151989 14 H 3.785973 4.938900 4.472250 4.272326 2.480512 15 O 4.354785 2.793781 4.354785 4.131741 4.131711 16 C 4.025177 3.434489 4.626766 4.521296 3.054381 17 O 4.353788 4.304163 5.403752 5.644201 3.159601 18 C 4.626767 2.530736 4.025188 3.054412 4.521269 19 O 5.403757 2.813217 4.353799 3.159635 5.644177 20 C 3.943465 3.489772 4.331879 3.722853 2.645201 21 H 4.521660 4.508063 5.152622 4.465566 2.628469 22 C 4.331878 2.974797 3.943495 2.645248 3.722831 23 H 5.152599 3.741687 4.521670 2.628493 4.465533 11 12 13 14 15 11 C 0.000000 12 H 1.087747 0.000000 13 C 1.397047 2.156203 0.000000 14 H 2.156203 2.480962 1.087746 0.000000 15 O 4.561524 5.406957 4.561516 5.406946 0.000000 16 C 4.267905 5.133592 3.877074 4.549797 1.400268 17 O 5.196106 6.097501 4.553425 5.104142 2.272047 18 C 3.877080 4.549806 4.267894 5.133577 1.400275 19 O 4.553434 5.104154 5.196099 6.097490 2.272048 20 C 3.096720 3.830568 2.761136 3.343990 2.333433 21 H 3.427934 3.993295 2.831529 3.052345 3.299858 22 C 2.761160 3.344017 3.096719 3.830561 2.333430 23 H 2.831526 3.052348 3.427911 3.993267 3.299864 16 17 18 19 20 16 C 0.000000 17 O 1.202110 0.000000 18 C 2.278550 3.415315 0.000000 19 O 3.415312 4.485001 1.202110 0.000000 20 C 1.480713 2.438041 2.323481 3.500675 0.000000 21 H 2.214038 2.813703 3.315198 4.461105 1.081075 22 C 2.323479 3.500671 1.480705 2.438040 1.407061 23 H 3.315205 4.461111 2.214036 2.813708 2.220044 21 22 23 21 H 0.000000 22 C 2.220038 0.000000 23 H 2.672139 1.081073 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1993911 0.8611183 0.6621952 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 815.0986230655 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= 0.002506 -0.000241 -0.013205 Rot= 0.999986 -0.000477 -0.005191 0.000588 Ang= -0.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.679650406 A.U. after 18 cycles NFock= 18 Conv=0.54D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.60D-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= 8.10D-03 2.36D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.37D-05 1.63D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-07 8.12D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.71D-10 2.03D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.77D-13 6.34D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.98D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 400 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063566 -0.000005187 -0.000164770 2 6 0.003364492 -0.000864210 -0.001674338 3 6 0.003366116 0.000863761 -0.001674247 4 6 0.000062850 0.000005101 -0.000164362 5 1 -0.000037790 -0.000007942 0.000072951 6 1 -0.000052746 0.000009704 -0.000142685 7 1 -0.000037664 0.000007754 0.000072932 8 1 -0.000052437 -0.000009408 -0.000142838 9 1 0.000112610 0.000058212 -0.000055903 10 1 0.000112966 -0.000058160 -0.000056074 11 6 -0.000275282 0.000607983 -0.000376729 12 1 -0.000152366 0.000009841 0.000190739 13 6 -0.000273903 -0.000607833 -0.000376317 14 1 -0.000152408 -0.000009691 0.000190631 15 8 -0.000100566 -0.000000429 -0.000441126 16 6 -0.000329384 0.000157626 0.000212652 17 8 0.000150929 -0.000069249 -0.000149730 18 6 -0.000327556 -0.000156797 0.000213565 19 8 0.000150513 0.000069093 -0.000149929 20 6 -0.002950212 0.001288780 0.002178752 21 1 0.000154990 -0.000206961 0.000129302 22 6 -0.002952064 -0.001288856 0.002179071 23 1 0.000155343 0.000206868 0.000128451 ------------------------------------------------------------------- Cartesian Forces: Max 0.003366116 RMS 0.000949959 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 = 0.000002443 at pt 42 Maximum DWI gradient std dev = 0.041479844 at pt 40 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27942 NET REACTION COORDINATE UP TO THIS POINT = 0.27942 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097574 0.778684 1.448120 2 6 0 -1.440580 1.357222 0.087689 3 6 0 -1.440625 -1.357213 0.087703 4 6 0 -1.097586 -0.778676 1.448124 5 1 0 -0.147106 1.182423 1.807752 6 1 0 -1.858000 1.143709 2.150566 7 1 0 -0.147119 -1.182430 1.807741 8 1 0 -1.858005 -1.143685 2.150587 9 1 0 -1.331834 -2.435280 -0.007425 10 1 0 -1.331772 2.435287 -0.007437 11 6 0 -2.401171 -0.695259 -0.697489 12 1 0 -2.959446 -1.241361 -1.454617 13 6 0 -2.401151 0.695289 -0.697495 14 1 0 -2.959412 1.241400 -1.454626 15 8 0 1.969090 -0.000011 0.410200 16 6 0 1.416175 1.139986 -0.186235 17 8 0 1.813142 2.242414 0.081784 18 6 0 1.416163 -1.140001 -0.186246 19 8 0 1.813119 -2.242434 0.081771 20 6 0 0.316709 0.708563 -1.081842 21 1 0 0.074047 1.331776 -1.932122 22 6 0 0.316710 -0.708559 -1.081852 23 1 0 0.074025 -1.331766 -1.932129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517607 0.000000 3 C 2.555479 2.714435 0.000000 4 C 1.557360 2.555482 1.517605 0.000000 5 H 1.093494 2.159223 3.328890 2.208767 0.000000 6 H 1.097690 2.115488 3.268672 2.183396 1.745330 7 H 2.208768 3.328881 2.159221 1.093494 2.364852 8 H 2.183396 3.268689 2.115488 1.097690 2.907832 9 H 3.535966 3.795253 1.087710 2.217619 4.217372 10 H 2.217618 1.087710 3.795255 3.535967 2.503600 11 C 2.911273 2.398315 1.406186 2.511961 3.857814 12 H 3.996627 3.382054 2.167715 3.479440 4.942371 13 C 2.511958 1.406188 2.398315 2.911278 3.405037 14 H 3.479437 2.167718 3.382054 3.996632 4.307627 15 O 3.329875 3.684011 3.684041 3.329881 2.798140 16 C 3.020031 2.878068 3.804255 3.559690 2.534095 17 O 3.532937 3.371988 4.852252 4.412053 2.818709 18 C 3.559688 3.804227 2.878101 3.020042 3.437076 19 O 4.412051 4.852227 3.372017 3.532947 4.307103 20 C 2.899279 2.208308 2.953556 3.257735 2.964695 21 H 3.620033 2.524753 3.688440 4.153648 3.749383 22 C 3.257736 2.953530 2.208356 2.899298 3.484357 23 H 4.153640 3.688407 2.524784 3.620041 4.511846 6 7 8 9 10 6 H 0.000000 7 H 2.907845 0.000000 8 H 2.287394 1.745330 0.000000 9 H 4.212237 2.503600 2.569453 0.000000 10 H 2.569449 4.217363 4.212248 4.870568 0.000000 11 C 3.433403 3.405035 2.933881 2.155770 3.379364 12 H 4.460839 4.307625 3.770969 2.483733 4.273335 13 C 2.933862 3.857809 3.433425 3.379364 2.155770 14 H 3.770949 4.942366 4.460862 4.273334 2.483734 15 O 4.357016 2.798138 4.357017 4.123232 4.123201 16 C 4.022546 3.437069 4.625598 4.512877 3.043187 17 O 4.354802 4.307099 5.405824 5.637345 3.152086 18 C 4.625599 2.534094 4.022559 3.043224 4.512849 19 O 5.405829 2.818708 4.354814 3.152122 5.637319 20 C 3.920099 3.484347 4.313792 3.708884 2.617902 21 H 4.520676 4.511842 5.150655 4.457765 2.626495 22 C 4.313790 2.964698 3.920125 2.617949 3.708858 23 H 5.150641 3.749378 4.520696 2.626532 4.457735 11 12 13 14 15 11 C 0.000000 12 H 1.087723 0.000000 13 C 1.390548 2.153030 0.000000 14 H 2.153030 2.482761 1.087723 0.000000 15 O 4.561745 5.413774 4.561736 5.413761 0.000000 16 C 4.266337 5.140590 3.876999 4.556848 1.400372 17 O 5.195923 6.105310 4.556439 5.112715 2.271706 18 C 3.877009 4.556862 4.266328 5.140576 1.400376 19 O 4.556449 5.112730 5.195916 6.105298 2.271707 20 C 3.083069 3.830713 2.744935 3.340039 2.336370 21 H 3.429269 4.006385 2.838314 3.072140 3.294133 22 C 2.744956 3.340064 3.083065 3.830702 2.336368 23 H 2.838322 3.072155 3.429252 4.006362 3.294138 16 17 18 19 20 16 C 0.000000 17 O 1.201983 0.000000 18 C 2.279987 3.416162 0.000000 19 O 3.416161 4.484848 1.201983 0.000000 20 C 1.482249 2.438449 2.329824 3.507366 0.000000 21 H 2.210478 2.812389 3.310444 4.455907 1.081784 22 C 2.329822 3.507364 1.482244 2.438448 1.417122 23 H 3.310449 4.455911 2.210479 2.812393 2.223697 21 22 23 21 H 0.000000 22 C 2.223693 0.000000 23 H 2.663542 1.081783 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2025475 0.8642294 0.6635570 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 815.9175322287 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= -0.000078 0.000000 0.000000 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.680663442 A.U. after 15 cycles NFock= 15 Conv=0.24D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.59D-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= 8.08D-03 2.30D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.28D-05 1.56D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-07 7.37D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.79D-10 2.03D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.81D-13 7.17D-08. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.99D-16 2.23D-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 0.000165633 -0.000050426 -0.000360205 2 6 0.007155007 -0.001905507 -0.003672017 3 6 0.007155298 0.001905428 -0.003672200 4 6 0.000165576 0.000050473 -0.000360207 5 1 -0.000066605 -0.000019642 0.000175015 6 1 -0.000154031 0.000041881 -0.000295671 7 1 -0.000066622 0.000019645 0.000175036 8 1 -0.000154057 -0.000041867 -0.000295700 9 1 0.000255806 0.000128362 -0.000127730 10 1 0.000255762 -0.000128321 -0.000127702 11 6 -0.000509738 0.001234169 -0.000732773 12 1 -0.000364364 -0.000004043 0.000374530 13 6 -0.000509719 -0.001234080 -0.000732776 14 1 -0.000364362 0.000004068 0.000374517 15 8 -0.000170373 -0.000000010 -0.000983154 16 6 -0.000741462 0.000314880 0.000408410 17 8 0.000369454 -0.000091350 -0.000274291 18 6 -0.000741392 -0.000314854 0.000408502 19 8 0.000369517 0.000091298 -0.000274329 20 6 -0.006295158 0.002374767 0.004886574 21 1 0.000270545 -0.000293348 0.000109750 22 6 -0.006295326 -0.002374975 0.004886501 23 1 0.000270612 0.000293454 0.000109919 ------------------------------------------------------------------- Cartesian Forces: Max 0.007155298 RMS 0.002029949 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 = 0.000002104 at pt 46 Maximum DWI gradient std dev = 0.020768329 at pt 11 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27933 NET REACTION COORDINATE UP TO THIS POINT = 0.55875 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097135 0.778508 1.447218 2 6 0 -1.422913 1.352426 0.078547 3 6 0 -1.422958 -1.352418 0.078561 4 6 0 -1.097147 -0.778500 1.447222 5 1 0 -0.148799 1.181786 1.813060 6 1 0 -1.863266 1.145307 2.142250 7 1 0 -0.148813 -1.181793 1.813049 8 1 0 -1.863271 -1.145283 2.142271 9 1 0 -1.324247 -2.432114 -0.011155 10 1 0 -1.324187 2.432121 -0.011166 11 6 0 -2.402315 -0.692075 -0.699177 12 1 0 -2.971467 -1.242474 -1.444950 13 6 0 -2.402295 0.692106 -0.699183 14 1 0 -2.971433 1.242514 -1.444959 15 8 0 1.968812 -0.000011 0.408365 16 6 0 1.414297 1.140709 -0.185336 17 8 0 1.813872 2.242321 0.081330 18 6 0 1.414284 -1.140724 -0.185346 19 8 0 1.813849 -2.242341 0.081316 20 6 0 0.301235 0.713843 -1.069293 21 1 0 0.080722 1.327063 -1.933721 22 6 0 0.301235 -0.713839 -1.069303 23 1 0 0.080700 -1.327054 -1.933728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519465 0.000000 3 C 2.553473 2.704844 0.000000 4 C 1.557007 2.553476 1.519463 0.000000 5 H 1.093533 2.158939 3.324779 2.208149 0.000000 6 H 1.097528 2.120302 3.269757 2.184270 1.746165 7 H 2.208150 3.324770 2.158937 1.093533 2.363579 8 H 2.184270 3.269774 2.120302 1.097529 2.909131 9 H 3.533628 3.786889 1.087905 2.216502 4.215414 10 H 2.216501 1.087905 3.786891 3.533629 2.504531 11 C 2.910862 2.396678 1.414238 2.513555 3.860184 12 H 3.995263 3.384164 2.175099 3.477500 4.945616 13 C 2.513552 1.414240 2.396677 2.910867 3.410189 14 H 3.477497 2.175101 3.384164 3.995267 4.311106 15 O 3.329465 3.666288 3.666317 3.329471 2.802515 16 C 3.017235 2.857310 3.786203 3.557521 2.537428 17 O 3.533038 3.356889 4.837275 4.411922 2.824129 18 C 3.557519 3.786176 2.857343 3.017246 3.439609 19 O 4.411920 4.837250 3.356917 3.533048 4.309938 20 C 2.879661 2.167490 2.925721 3.242747 2.954566 21 H 3.622017 2.512127 3.672867 4.153498 3.756614 22 C 3.242748 2.925696 2.167537 2.879679 3.479072 23 H 4.153490 3.672835 2.512158 3.622024 4.515016 6 7 8 9 10 6 H 0.000000 7 H 2.909144 0.000000 8 H 2.290590 1.746164 0.000000 9 H 4.210183 2.504530 2.565877 0.000000 10 H 2.565872 4.215405 4.210193 4.864236 0.000000 11 C 3.426406 3.410187 2.927421 2.159476 3.375844 12 H 4.449451 4.311104 3.755756 2.486834 4.274567 13 C 2.927402 3.860180 3.426427 3.375843 2.159477 14 H 3.755736 4.945611 4.449474 4.274566 2.486835 15 O 4.359235 2.802513 4.359237 4.115260 4.115230 16 C 4.019962 3.439603 4.624496 4.505000 3.032717 17 O 4.355706 4.309935 5.407839 5.630870 3.145154 18 C 4.624498 2.537429 4.019975 3.032753 4.504973 19 O 5.407844 2.824128 4.355718 3.145189 5.630845 20 C 3.896823 3.479062 4.295996 3.695794 2.591159 21 H 4.519476 4.515012 5.148331 4.449900 2.625098 22 C 4.295994 2.954569 3.896850 2.591204 3.695770 23 H 5.148317 3.756610 4.519495 2.625133 4.449871 11 12 13 14 15 11 C 0.000000 12 H 1.087681 0.000000 13 C 1.384181 2.150052 0.000000 14 H 2.150052 2.484988 1.087681 0.000000 15 O 4.562055 5.420779 4.562046 5.420766 0.000000 16 C 4.264933 5.147923 3.877068 4.564170 1.400431 17 O 5.195777 6.113330 4.559433 5.121359 2.271346 18 C 3.877078 4.564184 4.264923 5.147909 1.400435 19 O 4.559444 5.121374 5.195770 6.113318 2.271347 20 C 3.069653 3.831302 2.728833 3.336312 2.339631 21 H 3.430231 4.019611 2.844755 3.092198 3.288065 22 C 2.728855 3.336337 3.069649 3.831292 2.339629 23 H 2.844763 3.092213 3.430215 4.019589 3.288071 16 17 18 19 20 16 C 0.000000 17 O 1.201799 0.000000 18 C 2.281432 3.416984 0.000000 19 O 3.416983 4.484662 1.201799 0.000000 20 C 1.484083 2.438903 2.336591 3.514389 0.000000 21 H 2.206808 2.811038 3.305325 4.450253 1.082543 22 C 2.336590 3.514386 1.484078 2.438902 1.427683 23 H 3.305330 4.450256 2.206809 2.811042 2.227363 21 22 23 21 H 0.000000 22 C 2.227359 0.000000 23 H 2.654117 1.082543 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2056436 0.8672721 0.6648673 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 816.7194475158 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= -0.000094 0.000000 0.000026 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.682452540 A.U. after 15 cycles NFock= 15 Conv=0.34D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.59D-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= 8.01D-03 2.27D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.11D-05 1.57D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-07 6.46D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.80D-10 2.03D-06. 66 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.80D-13 7.67D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.92D-16 2.37D-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 0.000235278 -0.000094984 -0.000565350 2 6 0.011275495 -0.003020825 -0.005832125 3 6 0.011275623 0.003020691 -0.005832195 4 6 0.000235223 0.000095044 -0.000565324 5 1 -0.000100353 -0.000035689 0.000278961 6 1 -0.000253994 0.000079033 -0.000456683 7 1 -0.000100364 0.000035693 0.000278985 8 1 -0.000254025 -0.000079018 -0.000456696 9 1 0.000385277 0.000192195 -0.000187271 10 1 0.000385207 -0.000192195 -0.000187227 11 6 -0.000748517 0.001880487 -0.001155247 12 1 -0.000610776 -0.000031851 0.000590460 13 6 -0.000748571 -0.001880390 -0.001155228 14 1 -0.000610777 0.000031879 0.000590462 15 8 -0.000212573 0.000000002 -0.001596501 16 6 -0.001141259 0.000481960 0.000626821 17 8 0.000590236 -0.000120367 -0.000397865 18 6 -0.001141237 -0.000481981 0.000626858 19 8 0.000590320 0.000120323 -0.000397884 20 6 -0.009908159 0.003621636 0.007803008 21 1 0.000383038 -0.000389828 0.000093511 22 6 -0.009908139 -0.003621621 0.007803026 23 1 0.000383048 0.000389805 0.000093503 ------------------------------------------------------------------- Cartesian Forces: Max 0.011275623 RMS 0.003201593 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 = 0.000001257 at pt 46 Maximum DWI gradient std dev = 0.010577601 at pt 15 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27935 NET REACTION COORDINATE UP TO THIS POINT = 0.83810 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096766 0.778333 1.446309 2 6 0 -1.405235 1.347671 0.069394 3 6 0 -1.405280 -1.347663 0.069409 4 6 0 -1.096779 -0.778325 1.446313 5 1 0 -0.150533 1.181099 1.818282 6 1 0 -1.868369 1.146976 2.133999 7 1 0 -0.150547 -1.181106 1.818272 8 1 0 -1.868375 -1.146951 2.134020 9 1 0 -1.317131 -2.428986 -0.014565 10 1 0 -1.317072 2.428993 -0.014576 11 6 0 -2.403417 -0.689025 -0.700936 12 1 0 -2.983733 -1.243810 -1.434691 13 6 0 -2.403397 0.689055 -0.700942 14 1 0 -2.983699 1.243851 -1.434700 15 8 0 1.968599 -0.000011 0.406469 16 6 0 1.412499 1.141429 -0.184390 17 8 0 1.814579 2.242211 0.080886 18 6 0 1.412487 -1.141444 -0.184401 19 8 0 1.814556 -2.242231 0.080873 20 6 0 0.285762 0.719269 -1.056792 21 1 0 0.087049 1.321977 -1.934816 22 6 0 0.285763 -0.719265 -1.056802 23 1 0 0.087027 -1.321969 -1.934823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521576 0.000000 3 C 2.551645 2.695333 0.000000 4 C 1.556658 2.551648 1.521573 0.000000 5 H 1.093591 2.158849 3.320780 2.207506 0.000000 6 H 1.097355 2.125409 3.271117 2.185188 1.746941 7 H 2.207507 3.320772 2.158847 1.093591 2.362204 8 H 2.185188 3.271134 2.125409 1.097355 2.910410 9 H 3.531233 3.778617 1.088155 2.215266 4.213430 10 H 2.215265 1.088155 3.778619 3.531234 2.505478 11 C 2.910522 2.395392 1.422502 2.515146 3.862552 12 H 3.993728 3.386695 2.182800 3.475264 4.948640 13 C 2.515142 1.422505 2.395391 2.910526 3.415259 14 H 3.475261 2.182803 3.386694 3.993733 4.314239 15 O 3.329196 3.648646 3.648675 3.329202 2.806948 16 C 3.014536 2.836647 3.768271 3.555435 2.540736 17 O 3.533164 3.341787 4.822325 4.411806 2.829518 18 C 3.555433 3.768243 2.836680 3.014547 3.442088 19 O 4.411804 4.822300 3.341815 3.533174 4.312697 20 C 2.860137 2.126654 2.898302 3.227962 2.944434 21 H 3.623392 2.498885 3.656629 4.152680 3.763248 22 C 3.227963 2.898278 2.126701 2.860156 3.473880 23 H 4.152672 3.656598 2.498916 3.623400 4.517475 6 7 8 9 10 6 H 0.000000 7 H 2.910423 0.000000 8 H 2.293927 1.746940 0.000000 9 H 4.208051 2.505478 2.562011 0.000000 10 H 2.562005 4.213422 4.208061 4.857979 0.000000 11 C 3.419654 3.415257 2.921120 2.163004 3.372428 12 H 4.437955 4.314238 3.740201 2.489771 4.275976 13 C 2.921102 3.862548 3.419675 3.372427 2.163004 14 H 3.740182 4.948636 4.437978 4.275975 2.489772 15 O 4.361452 2.806947 4.361453 4.107701 4.107672 16 C 4.017344 3.442082 4.623402 4.497508 3.022783 17 O 4.356480 4.312693 5.409800 5.624660 3.138668 18 C 4.623403 2.540737 4.017357 3.022817 4.497482 19 O 5.409805 2.829518 4.356493 3.138702 5.624637 20 C 3.873547 3.473871 4.278360 3.683342 2.564849 21 H 4.517692 4.517471 5.145359 4.441712 2.623806 22 C 4.278358 2.944437 3.873573 2.564892 3.683319 23 H 5.145345 3.763244 4.517711 2.623840 4.441684 11 12 13 14 15 11 C 0.000000 12 H 1.087635 0.000000 13 C 1.378080 2.147358 0.000000 14 H 2.147357 2.487660 1.087635 0.000000 15 O 4.562412 5.427936 4.562403 5.427923 0.000000 16 C 4.263636 5.155528 3.877181 4.571687 1.400445 17 O 5.195659 6.121529 4.562332 5.130029 2.270966 18 C 3.877191 4.571701 4.263626 5.155514 1.400448 19 O 4.562343 5.130045 5.195652 6.121518 2.270967 20 C 3.056404 3.832243 2.712770 3.332773 2.343167 21 H 3.430598 4.032752 2.850501 3.112188 3.281691 22 C 2.712792 3.332799 3.056400 3.832233 2.343165 23 H 2.850509 3.112203 3.430582 4.032730 3.281696 16 17 18 19 20 16 C 0.000000 17 O 1.201566 0.000000 18 C 2.282872 3.417773 0.000000 19 O 3.417772 4.484442 1.201567 0.000000 20 C 1.486217 2.439456 2.343678 3.521643 0.000000 21 H 2.203045 2.809670 3.299876 4.444194 1.083361 22 C 2.343676 3.521641 1.486212 2.439455 1.438534 23 H 3.299882 4.444198 2.203046 2.809674 2.230938 21 22 23 21 H 0.000000 22 C 2.230934 0.000000 23 H 2.643946 1.083360 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2087094 0.8702681 0.6661358 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 817.5155010595 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 0.000053 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.685058493 A.U. after 15 cycles NFock= 15 Conv=0.33D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.58D-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= 7.90D-03 2.20D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.87D-05 1.57D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.00D-07 5.63D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.75D-10 2.13D-06. 66 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.82D-13 7.84D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.81D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.000289632 -0.000138219 -0.000801355 2 6 0.015488736 -0.004140063 -0.008059166 3 6 0.015488795 0.004139830 -0.008059167 4 6 0.000289565 0.000138293 -0.000801287 5 1 -0.000136898 -0.000053340 0.000382183 6 1 -0.000350273 0.000119132 -0.000623303 7 1 -0.000136906 0.000053347 0.000382208 8 1 -0.000350307 -0.000119113 -0.000623304 9 1 0.000506937 0.000256961 -0.000241052 10 1 0.000506854 -0.000256966 -0.000241002 11 6 -0.000951024 0.002460131 -0.001609188 12 1 -0.000869178 -0.000070409 0.000835021 13 6 -0.000951086 -0.002460022 -0.001609162 14 1 -0.000869181 0.000070446 0.000835026 15 8 -0.000211486 0.000000001 -0.002271202 16 6 -0.001538273 0.000645835 0.000892727 17 8 0.000803304 -0.000165873 -0.000530815 18 6 -0.001538251 -0.000645856 0.000892739 19 8 0.000803391 0.000165830 -0.000530831 20 6 -0.013609516 0.004935277 0.010791840 21 1 0.000472303 -0.000499810 0.000098656 22 6 -0.013609451 -0.004935196 0.010791796 23 1 0.000472313 0.000499786 0.000098638 ------------------------------------------------------------------- Cartesian Forces: Max 0.015488795 RMS 0.004401815 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 = 0.000000428 at pt 12 Maximum DWI gradient std dev = 0.006967873 at pt 16 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27936 NET REACTION COORDINATE UP TO THIS POINT = 1.11746 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096437 0.778159 1.445358 2 6 0 -1.387577 1.342949 0.060198 3 6 0 -1.387622 -1.342941 0.060213 4 6 0 -1.096450 -0.778151 1.445363 5 1 0 -0.152310 1.180370 1.823455 6 1 0 -1.873345 1.148719 2.125705 7 1 0 -0.152323 -1.180377 1.823445 8 1 0 -1.873352 -1.148694 2.125726 9 1 0 -1.310310 -2.425845 -0.017785 10 1 0 -1.310251 2.425852 -0.017795 11 6 0 -2.404429 -0.686163 -0.702736 12 1 0 -2.996170 -1.245370 -1.423827 13 6 0 -2.404410 0.686193 -0.702742 14 1 0 -2.996136 1.245411 -1.423836 15 8 0 1.968455 -0.000011 0.404498 16 6 0 1.410736 1.142140 -0.183368 17 8 0 1.815269 2.242079 0.080440 18 6 0 1.410724 -1.142155 -0.183378 19 8 0 1.815246 -2.242099 0.080427 20 6 0 0.270283 0.724752 -1.044301 21 1 0 0.092798 1.316551 -1.935271 22 6 0 0.270283 -0.724748 -1.044311 23 1 0 0.092776 -1.316543 -1.935278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523948 0.000000 3 C 2.549997 2.685890 0.000000 4 C 1.556311 2.550000 1.523945 0.000000 5 H 1.093667 2.159025 3.316944 2.206844 0.000000 6 H 1.097166 2.130731 3.272699 2.186152 1.747661 7 H 2.206845 3.316936 2.159022 1.093667 2.360748 8 H 2.186153 3.272716 2.130730 1.097166 2.911683 9 H 3.528764 3.770392 1.088458 2.213918 4.211404 10 H 2.213916 1.088459 3.770394 3.528765 2.506443 11 C 2.910222 2.394441 1.430855 2.516664 3.864923 12 H 3.991977 3.389586 2.190735 3.472676 4.951424 13 C 2.516661 1.430858 2.394440 2.910226 3.420210 14 H 3.472673 2.190738 3.389585 3.991981 4.316999 15 O 3.329039 3.631120 3.631149 3.329045 2.811474 16 C 3.011834 2.816062 3.750435 3.553345 2.543995 17 O 3.533283 3.326720 4.807420 4.411679 2.834906 18 C 3.553342 3.750407 2.816095 3.011845 3.444500 19 O 4.411677 4.807395 3.326748 3.533293 4.315405 20 C 2.840630 2.085806 2.871228 3.213270 2.934315 21 H 3.623920 2.484774 3.639573 4.150996 3.769170 22 C 3.213271 2.871204 2.085854 2.840649 3.468738 23 H 4.150989 3.639542 2.484805 3.623928 4.519150 6 7 8 9 10 6 H 0.000000 7 H 2.911695 0.000000 8 H 2.297414 1.747661 0.000000 9 H 4.205838 2.506442 2.557884 0.000000 10 H 2.557878 4.211396 4.205847 4.851697 0.000000 11 C 3.413052 3.420208 2.914820 2.166276 3.369125 12 H 4.426237 4.316997 3.724164 2.492509 4.277513 13 C 2.914802 3.864919 3.413073 3.369125 2.166275 14 H 3.724144 4.951420 4.426260 4.277512 2.492509 15 O 4.363664 2.811473 4.363666 4.100401 4.100373 16 C 4.014605 3.444494 4.622236 4.490214 3.013155 17 O 4.357111 4.315402 5.411697 5.618577 3.132459 18 C 4.622237 2.543996 4.014618 3.013188 4.490189 19 O 5.411701 2.834906 4.357125 3.132492 5.618554 20 C 3.850173 3.468729 4.260756 3.671276 2.538808 21 H 4.515021 4.519146 5.141486 4.432944 2.622176 22 C 4.260754 2.934318 3.850200 2.538850 3.671254 23 H 5.141472 3.769167 4.515040 2.622209 4.432916 11 12 13 14 15 11 C 0.000000 12 H 1.087586 0.000000 13 C 1.372356 2.145013 0.000000 14 H 2.145013 2.490781 1.087586 0.000000 15 O 4.562772 5.435181 4.562763 5.435168 0.000000 16 C 4.262384 5.163309 3.877238 4.579296 1.400409 17 O 5.195557 6.129850 4.565068 5.138658 2.270561 18 C 3.877248 4.579310 4.262375 5.163295 1.400412 19 O 4.565078 5.138674 5.195550 6.129839 2.270562 20 C 3.043260 3.833423 2.696689 3.329358 2.346932 21 H 3.430182 4.045582 2.855263 3.131795 3.275048 22 C 2.696711 3.329384 3.043256 3.833414 2.346930 23 H 2.855271 3.131810 3.430165 4.045561 3.275054 16 17 18 19 20 16 C 0.000000 17 O 1.201294 0.000000 18 C 2.284294 3.418522 0.000000 19 O 3.418521 4.484178 1.201295 0.000000 20 C 1.488641 2.440145 2.350986 3.529040 0.000000 21 H 2.199215 2.808309 3.294130 4.437776 1.084229 22 C 2.350984 3.529038 1.488637 2.440143 1.449500 23 H 3.294136 4.437780 2.199216 2.808313 2.234330 21 22 23 21 H 0.000000 22 C 2.234326 0.000000 23 H 2.633094 1.084229 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117741 0.8732415 0.6673725 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 818.3168682839 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 0.000079 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.688479182 A.U. after 14 cycles NFock= 14 Conv=0.94D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.58D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 7.76D-03 2.25D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.60D-05 1.55D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.90D-07 5.38D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.61D-10 2.17D-06. 66 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.84D-13 7.75D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.59D-16 2.47D-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 0.000346327 -0.000179105 -0.001082640 2 6 0.019545625 -0.005211494 -0.010260051 3 6 0.019545693 0.005211183 -0.010260030 4 6 0.000346246 0.000179191 -0.001082531 5 1 -0.000174830 -0.000071019 0.000481614 6 1 -0.000440307 0.000160670 -0.000793981 7 1 -0.000174836 0.000071029 0.000481641 8 1 -0.000440344 -0.000160647 -0.000793973 9 1 0.000624952 0.000322403 -0.000294407 10 1 0.000624858 -0.000322412 -0.000294353 11 6 -0.001068335 0.002901740 -0.002048551 12 1 -0.001121493 -0.000117821 0.001097743 13 6 -0.001068387 -0.002901620 -0.002048530 14 1 -0.001121492 0.000117867 0.001097748 15 8 -0.000158047 -0.000000006 -0.002991698 16 6 -0.001945393 0.000794382 0.001216345 17 8 0.001002258 -0.000230427 -0.000677977 18 6 -0.001945358 -0.000794396 0.001216346 19 8 0.001002343 0.000230386 -0.000677998 20 6 -0.017209435 0.006181748 0.013722161 21 1 0.000519670 -0.000618008 0.000135528 22 6 -0.017209398 -0.006181630 0.013722095 23 1 0.000519686 0.000617985 0.000135500 ------------------------------------------------------------------- Cartesian Forces: Max 0.019545693 RMS 0.005566361 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 = 0.000001347 at pt 18 Maximum DWI gradient std dev = 0.005179667 at pt 16 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27936 NET REACTION COORDINATE UP TO THIS POINT = 1.39682 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096120 0.777987 1.444331 2 6 0 -1.369973 1.338253 0.050934 3 6 0 -1.370017 -1.338246 0.050948 4 6 0 -1.096133 -0.777979 1.444335 5 1 0 -0.154134 1.179614 1.828607 6 1 0 -1.878227 1.150537 2.117265 7 1 0 -0.154148 -1.179621 1.828597 8 1 0 -1.878235 -1.150512 2.117286 9 1 0 -1.303614 -2.422649 -0.020940 10 1 0 -1.303557 2.422656 -0.020949 11 6 0 -2.405306 -0.683530 -0.704549 12 1 0 -3.008702 -1.247152 -1.412346 13 6 0 -2.405287 0.683561 -0.704554 14 1 0 -3.008669 1.247194 -1.412355 15 8 0 1.968388 -0.000011 0.402436 16 6 0 1.408962 1.142835 -0.182240 17 8 0 1.815945 2.241922 0.079979 18 6 0 1.408950 -1.142851 -0.182250 19 8 0 1.815922 -2.241942 0.079966 20 6 0 0.254792 0.730210 -1.031784 21 1 0 0.097766 1.310817 -1.934980 22 6 0 0.254793 -0.730206 -1.031794 23 1 0 0.097745 -1.310809 -1.934988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526580 0.000000 3 C 2.548525 2.676500 0.000000 4 C 1.555966 2.548528 1.526578 0.000000 5 H 1.093759 2.159526 3.313316 2.206172 0.000000 6 H 1.096962 2.136184 3.274444 2.187163 1.748332 7 H 2.206174 3.313308 2.159522 1.093759 2.359235 8 H 2.187163 3.274461 2.136183 1.096963 2.912962 9 H 3.526208 3.762174 1.088810 2.212469 4.209326 10 H 2.212467 1.088810 3.762176 3.526208 2.507425 11 C 2.909929 2.393800 1.439184 2.518046 3.867294 12 H 3.989958 3.392778 2.198822 3.469679 4.953941 13 C 2.518043 1.439187 2.393799 2.909933 3.425006 14 H 3.469676 2.198825 3.392777 3.989962 4.319348 15 O 3.328968 3.613745 3.613774 3.328975 2.816128 16 C 3.009033 2.795538 3.732676 3.551165 2.547180 17 O 3.533367 3.311727 4.792578 4.411515 2.840319 18 C 3.551162 3.732648 2.795571 3.009044 3.446828 19 O 4.411513 4.792553 3.311755 3.533377 4.318091 20 C 2.821062 2.044959 2.844438 3.198562 2.924213 21 H 3.623398 2.469588 3.621579 4.148281 3.774289 22 C 3.198563 2.844413 2.045006 2.821081 3.463601 23 H 4.148273 3.621548 2.469619 3.623407 4.519988 6 7 8 9 10 6 H 0.000000 7 H 2.912974 0.000000 8 H 2.301050 1.748332 0.000000 9 H 4.203541 2.507425 2.553533 0.000000 10 H 2.553525 4.209319 4.203550 4.845305 0.000000 11 C 3.406501 3.425004 2.908372 2.169235 3.365940 12 H 4.414186 4.319347 3.707505 2.495021 4.279135 13 C 2.908354 3.867290 3.406522 3.365940 2.169234 14 H 3.707486 4.953937 4.414209 4.279134 2.495020 15 O 4.365873 2.816127 4.365875 4.093216 4.093189 16 C 4.011657 3.446822 4.620922 4.482941 3.003617 17 O 4.357587 4.318088 5.413519 5.612491 3.126363 18 C 4.620923 2.547181 4.011671 3.003649 4.482917 19 O 5.413524 2.840319 4.357601 3.126395 5.612469 20 C 3.826612 3.463592 4.243060 3.659366 2.512889 21 H 4.511200 4.519984 5.136495 4.423368 2.619811 22 C 4.243058 2.924217 3.826639 2.512931 3.659344 23 H 5.136481 3.774286 4.511221 2.619843 4.423341 11 12 13 14 15 11 C 0.000000 12 H 1.087535 0.000000 13 C 1.367091 2.143066 0.000000 14 H 2.143066 2.494346 1.087535 0.000000 15 O 4.563093 5.442446 4.563083 5.442433 0.000000 16 C 4.261110 5.171166 3.877143 4.586887 1.400322 17 O 5.195452 6.138232 4.567580 5.147178 2.270128 18 C 3.877153 4.586901 4.261101 5.171153 1.400326 19 O 4.567590 5.147194 5.195445 6.138222 2.270129 20 C 3.030160 3.834734 2.680537 3.326001 2.350877 21 H 3.428812 4.057894 2.858789 3.150734 3.268181 22 C 2.680559 3.326027 3.030157 3.834725 2.350874 23 H 2.858797 3.150749 3.428796 4.057872 3.268187 16 17 18 19 20 16 C 0.000000 17 O 1.200993 0.000000 18 C 2.285686 3.419224 0.000000 19 O 3.419223 4.483863 1.200993 0.000000 20 C 1.491339 2.441001 2.358420 3.536496 0.000000 21 H 2.195347 2.806984 3.288122 4.431045 1.085138 22 C 2.358418 3.536493 1.491334 2.441000 1.460416 23 H 3.288128 4.431049 2.195349 2.806988 2.237454 21 22 23 21 H 0.000000 22 C 2.237449 0.000000 23 H 2.621625 1.085137 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2148671 0.8762155 0.6685872 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 819.1345574903 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 0.000102 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.692670915 A.U. after 14 cycles NFock= 14 Conv=0.63D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.57D-01 1.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 7.61D-03 2.35D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.65D-05 1.51D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.77D-07 5.49D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.40D-10 2.14D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.82D-13 7.36D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.38D-16 2.45D-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 0.000418586 -0.000216336 -0.001418493 2 6 0.023222625 -0.006187767 -0.012339831 3 6 0.023222799 0.006187414 -0.012339849 4 6 0.000418492 0.000216433 -0.001418349 5 1 -0.000212783 -0.000087136 0.000573759 6 1 -0.000521633 0.000201681 -0.000966072 7 1 -0.000212786 0.000087149 0.000573790 8 1 -0.000521676 -0.000201654 -0.000966059 9 1 0.000742044 0.000387448 -0.000351123 10 1 0.000741942 -0.000387460 -0.000351066 11 6 -0.001064223 0.003164768 -0.002435092 12 1 -0.001351461 -0.000171020 0.001367588 13 6 -0.001064257 -0.003164635 -0.002435082 14 1 -0.001351455 0.000171076 0.001367590 15 8 -0.000049436 -0.000000020 -0.003740291 16 6 -0.002373914 0.000917826 0.001598559 17 8 0.001181993 -0.000313124 -0.000841290 18 6 -0.002373862 -0.000917831 0.001598567 19 8 0.001182074 0.000313085 -0.000841319 20 6 -0.020530248 0.007244647 0.016474681 21 1 0.000513736 -0.000737177 0.000207386 22 6 -0.020530318 -0.007244526 0.016474644 23 1 0.000513761 0.000737157 0.000207351 ------------------------------------------------------------------- Cartesian Forces: Max 0.023222799 RMS 0.006637215 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 = 0.000002128 at pt 27 Maximum DWI gradient std dev = 0.004124262 at pt 24 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27937 NET REACTION COORDINATE UP TO THIS POINT = 1.67618 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095791 0.777815 1.443193 2 6 0 -1.352455 1.333581 0.041585 3 6 0 -1.352499 -1.333574 0.041599 4 6 0 -1.095804 -0.777807 1.443197 5 1 0 -0.156014 1.178845 1.833756 6 1 0 -1.883045 1.152426 2.108585 7 1 0 -0.156028 -1.178851 1.833747 8 1 0 -1.883053 -1.152401 2.108606 9 1 0 -1.296898 -2.419366 -0.024139 10 1 0 -1.296842 2.419373 -0.024148 11 6 0 -2.406007 -0.681153 -0.706351 12 1 0 -3.021263 -1.249150 -1.400230 13 6 0 -2.405988 0.681183 -0.706357 14 1 0 -3.021229 1.249192 -1.400239 15 8 0 1.968401 -0.000011 0.400268 16 6 0 1.407132 1.143512 -0.180980 17 8 0 1.816613 2.241736 0.079492 18 6 0 1.407120 -1.143527 -0.180991 19 8 0 1.816590 -2.241756 0.079479 20 6 0 0.239294 0.735572 -1.019205 21 1 0 0.101793 1.304806 -1.933873 22 6 0 0.239294 -0.735568 -1.019215 23 1 0 0.101771 -1.304798 -1.933881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529463 0.000000 3 C 2.547220 2.667155 0.000000 4 C 1.555622 2.547223 1.529460 0.000000 5 H 1.093867 2.160391 3.309932 2.205499 0.000000 6 H 1.096744 2.141689 3.276294 2.188216 1.748961 7 H 2.205500 3.309924 2.160388 1.093867 2.357696 8 H 2.188216 3.276311 2.141688 1.096745 2.914260 9 H 3.523560 3.753934 1.089200 2.210934 4.207197 10 H 2.210932 1.089201 3.753936 3.523560 2.508427 11 C 2.909603 2.393435 1.447399 2.519233 3.869652 12 H 3.987616 3.396211 2.206982 3.466213 4.956155 13 C 2.519229 1.447402 2.393434 2.909608 3.429610 14 H 3.466210 2.206985 3.396209 3.987620 4.321241 15 O 3.328961 3.596555 3.596584 3.328967 2.820945 16 C 3.006043 2.775064 3.714978 3.548818 2.550262 17 O 3.533390 3.296843 4.777819 4.411293 2.845776 18 C 3.548816 3.714950 2.775097 3.006055 3.449058 19 O 4.411292 4.777795 3.296871 3.533400 4.320783 20 C 2.801364 2.004134 2.817885 3.183744 2.914129 21 H 3.621670 2.453181 3.602569 4.144408 3.778539 22 C 3.183745 2.817861 2.004182 2.801383 3.458423 23 H 4.144401 3.602538 2.453213 3.621680 4.519958 6 7 8 9 10 6 H 0.000000 7 H 2.914272 0.000000 8 H 2.304827 1.748960 0.000000 9 H 4.201164 2.508426 2.548996 0.000000 10 H 2.548987 4.207190 4.201173 4.838739 0.000000 11 C 3.399907 3.429608 2.901644 2.171848 3.362872 12 H 4.401692 4.321240 3.690097 2.497292 4.280805 13 C 2.901626 3.869648 3.399927 3.362872 2.171847 14 H 3.690077 4.956151 4.401714 4.280804 2.497291 15 O 4.368077 2.820943 4.368079 4.086022 4.085995 16 C 4.008423 3.449052 4.619387 4.475542 2.993976 17 O 4.357899 4.320780 5.415256 5.606297 3.120240 18 C 4.619388 2.550264 4.008437 2.994007 4.475518 19 O 5.415261 2.845777 4.357914 3.120271 5.606275 20 C 3.802783 3.458414 4.225162 3.647420 2.486973 21 H 4.506025 4.519954 5.130215 4.412808 2.616388 22 C 4.225160 2.914133 3.802811 2.487014 3.647400 23 H 5.130202 3.778537 4.506046 2.616419 4.412782 11 12 13 14 15 11 C 0.000000 12 H 1.087487 0.000000 13 C 1.362336 2.141544 0.000000 14 H 2.141543 2.498342 1.087487 0.000000 15 O 4.563333 5.449668 4.563324 5.449655 0.000000 16 C 4.259747 5.179003 3.876810 4.594359 1.400185 17 O 5.195320 6.146617 4.569819 5.155528 2.269663 18 C 3.876820 4.594374 4.259738 5.178990 1.400188 19 O 4.569830 5.155543 5.195314 6.146607 2.269664 20 C 3.017052 3.836082 2.664273 3.322649 2.354952 21 H 3.426354 4.069513 2.860886 3.168773 3.261133 22 C 2.664294 3.322675 3.017049 3.836074 2.354950 23 H 2.860894 3.168788 3.426338 4.069492 3.261139 16 17 18 19 20 16 C 0.000000 17 O 1.200674 0.000000 18 C 2.287038 3.419875 0.000000 19 O 3.419873 4.483492 1.200674 0.000000 20 C 1.494283 2.442049 2.365889 3.543932 0.000000 21 H 2.191474 2.805724 3.281890 4.424050 1.086071 22 C 2.365887 3.543929 1.494278 2.442047 1.471140 23 H 3.281897 4.424055 2.191476 2.805728 2.240235 21 22 23 21 H 0.000000 22 C 2.240230 0.000000 23 H 2.609604 1.086071 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2180153 0.8792111 0.6697893 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 819.9787635376 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 0.000125 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.697554307 A.U. after 14 cycles NFock= 14 Conv=0.63D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.57D-01 1.12D-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= 7.47D-03 2.45D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.69D-05 1.46D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.62D-07 5.80D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.27D-10 2.03D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.75D-13 6.74D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.43D-16 2.40D-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 0.000513673 -0.000248694 -0.001811966 2 6 0.026340210 -0.007027388 -0.014206433 3 6 0.026340601 0.007027039 -0.014206561 4 6 0.000513568 0.000248799 -0.001811796 5 1 -0.000249622 -0.000100187 0.000655116 6 1 -0.000592132 0.000239854 -0.001135787 7 1 -0.000249624 0.000100206 0.000655152 8 1 -0.000592180 -0.000239825 -0.001135774 9 1 0.000858975 0.000449980 -0.000413059 10 1 0.000858867 -0.000449993 -0.000413000 11 6 -0.000920810 0.003242037 -0.002742950 12 1 -0.001546108 -0.000226322 0.001633966 13 6 -0.000920827 -0.003241890 -0.002742955 14 1 -0.001546096 0.000226387 0.001633964 15 8 0.000111051 -0.000000040 -0.004498987 16 6 -0.002830460 0.001009950 0.002032309 17 8 0.001338261 -0.000410720 -0.001020065 18 6 -0.002830389 -0.001009944 0.002032342 19 8 0.001338338 0.000410682 -0.001020106 20 6 -0.023419087 0.008041761 0.018947097 21 1 0.000451556 -0.000850133 0.000311189 22 6 -0.023419352 -0.008041676 0.018947150 23 1 0.000451590 0.000850116 0.000311152 ------------------------------------------------------------------- Cartesian Forces: Max 0.026340601 RMS 0.007566843 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 = 0.000002750 at pt 28 Maximum DWI gradient std dev = 0.003428242 at pt 24 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27937 NET REACTION COORDINATE UP TO THIS POINT = 1.95555 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095432 0.777644 1.441912 2 6 0 -1.335056 1.328931 0.032147 3 6 0 -1.335100 -1.328924 0.032161 4 6 0 -1.095445 -0.777636 1.441917 5 1 0 -0.157961 1.178077 1.838914 6 1 0 -1.887823 1.154378 2.099584 7 1 0 -0.157974 -1.178083 1.838905 8 1 0 -1.887831 -1.154353 2.099605 9 1 0 -1.290037 -2.415977 -0.027476 10 1 0 -1.289981 2.415984 -0.027484 11 6 0 -2.406498 -0.679039 -0.708126 12 1 0 -3.033792 -1.251353 -1.387454 13 6 0 -2.406478 0.679069 -0.708131 14 1 0 -3.033758 1.251396 -1.387463 15 8 0 1.968499 -0.000011 0.397975 16 6 0 1.405204 1.144165 -0.179568 17 8 0 1.817276 2.241520 0.078969 18 6 0 1.405192 -1.144180 -0.179579 19 8 0 1.817253 -2.241540 0.078955 20 6 0 0.223796 0.740777 -1.006534 21 1 0 0.104758 1.298549 -1.931909 22 6 0 0.223796 -0.740773 -1.006544 23 1 0 0.104737 -1.298541 -1.931917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532571 0.000000 3 C 2.546069 2.657855 0.000000 4 C 1.555280 2.546073 1.532568 0.000000 5 H 1.093988 2.161647 3.306821 2.204834 0.000000 6 H 1.096515 2.147165 3.278190 2.189307 1.749553 7 H 2.204835 3.306813 2.161644 1.093988 2.356160 8 H 2.189308 3.278207 2.147164 1.096515 2.915585 9 H 3.520823 3.745653 1.089620 2.209331 4.205025 10 H 2.209329 1.089621 3.745655 3.520823 2.509448 11 C 2.909206 2.393309 1.455427 2.520171 3.871977 12 H 3.984894 3.399829 2.215147 3.462216 4.958022 13 C 2.520168 1.455430 2.393307 2.909210 3.433989 14 H 3.462212 2.215151 3.399827 3.984899 4.322626 15 O 3.328998 3.579580 3.579609 3.329004 2.825956 16 C 3.002785 2.754631 3.697333 3.546235 2.553215 17 O 3.533330 3.282105 4.763165 4.410995 2.851294 18 C 3.546232 3.697305 2.754663 3.002797 3.451179 19 O 4.410993 4.763141 3.282132 3.533340 4.323506 20 C 2.781476 1.963365 2.791542 3.168736 2.904056 21 H 3.618628 2.435468 3.582510 4.139291 3.781883 22 C 3.168736 2.791518 1.963412 2.781495 3.453165 23 H 4.139284 3.582479 2.435499 3.618637 4.519050 6 7 8 9 10 6 H 0.000000 7 H 2.915597 0.000000 8 H 2.308731 1.749553 0.000000 9 H 4.198711 2.509447 2.544313 0.000000 10 H 2.544305 4.205017 4.198719 4.831962 0.000000 11 C 3.393180 3.433987 2.894528 2.174103 3.359918 12 H 4.388647 4.322625 3.671814 2.499315 4.282495 13 C 2.894510 3.871974 3.393201 3.359918 2.174102 14 H 3.671795 4.958019 4.388670 4.282494 2.499313 15 O 4.370276 2.825955 4.370278 4.078720 4.078694 16 C 4.004831 3.451173 4.617564 4.467893 2.984071 17 O 4.358042 4.323502 5.416894 5.599911 3.113971 18 C 4.617565 2.553217 4.004846 2.984102 4.467870 19 O 5.416899 2.851296 4.358056 3.114002 5.599890 20 C 3.778620 3.453157 4.206969 3.635291 2.460971 21 H 4.499344 4.519045 5.122523 4.401139 2.611664 22 C 4.206966 2.904060 3.778648 2.461010 3.635271 23 H 5.122510 3.781881 4.499366 2.611695 4.401114 11 12 13 14 15 11 C 0.000000 12 H 1.087442 0.000000 13 C 1.358108 2.140452 0.000000 14 H 2.140451 2.502749 1.087442 0.000000 15 O 4.563456 5.456787 4.563447 5.456774 0.000000 16 C 4.258229 5.186731 3.876160 4.601619 1.399998 17 O 5.195137 6.154951 4.571748 5.163652 2.269162 18 C 3.876170 4.601633 4.258220 5.186718 1.400002 19 O 4.571759 5.163668 5.195130 6.154941 2.269163 20 C 3.003892 3.837390 2.647866 3.319261 2.359110 21 H 3.422704 4.080309 2.861415 3.185738 3.253943 22 C 2.647888 3.319287 3.003889 3.837381 2.359108 23 H 2.861424 3.185754 3.422688 4.080289 3.253950 16 17 18 19 20 16 C 0.000000 17 O 1.200347 0.000000 18 C 2.288345 3.420472 0.000000 19 O 3.420470 4.483060 1.200347 0.000000 20 C 1.497438 2.443302 2.373313 3.551283 0.000000 21 H 2.187623 2.804557 3.275472 4.416837 1.087013 22 C 2.373311 3.551280 1.497433 2.443300 1.481550 23 H 3.275478 4.416841 2.187625 2.804562 2.242616 21 22 23 21 H 0.000000 22 C 2.242611 0.000000 23 H 2.597090 1.087013 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2212424 0.8822469 0.6709869 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 820.8586942333 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= -0.000189 0.000000 0.000145 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.703021694 A.U. after 13 cycles NFock= 13 Conv=0.43D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.56D-01 1.04D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 7.33D-03 2.54D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.68D-05 1.50D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.53D-07 6.22D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.25D-10 1.83D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.65D-13 6.25D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.47D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-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 0.000632388 -0.000275130 -0.002259234 2 6 0.028764765 -0.007694315 -0.015773515 3 6 0.028765490 0.007694022 -0.015773832 4 6 0.000632277 0.000275242 -0.002259055 5 1 -0.000284464 -0.000108864 0.000722490 6 1 -0.000650076 0.000272732 -0.001298307 7 1 -0.000284466 0.000108889 0.000722532 8 1 -0.000650131 -0.000272702 -0.001298298 9 1 0.000974290 0.000506971 -0.000480016 10 1 0.000974174 -0.000506982 -0.000479954 11 6 -0.000638228 0.003152604 -0.002958738 12 1 -0.001696419 -0.000279942 0.001887182 13 6 -0.000638234 -0.003152444 -0.002958760 14 1 -0.001696402 0.000280014 0.001887176 15 8 0.000315033 -0.000000064 -0.005250299 16 6 -0.003314740 0.001068345 0.002504288 17 8 0.001467197 -0.000518588 -0.001211356 18 6 -0.003314656 -0.001068329 0.002504364 19 8 0.001467270 0.000518551 -0.001211410 20 6 -0.025750235 0.008526565 0.021053228 21 1 0.000337955 -0.000950629 0.000439054 22 6 -0.025750784 -0.008526559 0.021053440 23 1 0.000337996 0.000950614 0.000439021 ------------------------------------------------------------------- Cartesian Forces: Max 0.028765490 RMS 0.008318373 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 = 0.000003240 at pt 28 Maximum DWI gradient std dev = 0.002943852 at pt 24 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27937 NET REACTION COORDINATE UP TO THIS POINT = 2.23492 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095027 0.777473 1.440458 2 6 0 -1.317808 1.324306 0.022626 3 6 0 -1.317852 -1.324300 0.022640 4 6 0 -1.095040 -0.777465 1.440463 5 1 0 -0.159986 1.177327 1.844087 6 1 0 -1.892584 1.156380 2.090191 7 1 0 -0.160000 -1.177333 1.844078 8 1 0 -1.892592 -1.156355 2.090213 9 1 0 -1.282926 -2.412476 -0.031028 10 1 0 -1.282872 2.412483 -0.031036 11 6 0 -2.406746 -0.677185 -0.709861 12 1 0 -3.046244 -1.253751 -1.373979 13 6 0 -2.406727 0.677216 -0.709866 14 1 0 -3.046210 1.253795 -1.373988 15 8 0 1.968686 -0.000011 0.395535 16 6 0 1.403140 1.144793 -0.177982 17 8 0 1.817937 2.241271 0.078400 18 6 0 1.403127 -1.144809 -0.177992 19 8 0 1.817914 -2.241291 0.078387 20 6 0 0.208315 0.745776 -0.993743 21 1 0 0.106584 1.292069 -1.929074 22 6 0 0.208315 -0.745772 -0.993753 23 1 0 0.106563 -1.292061 -1.929083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535873 0.000000 3 C 2.545056 2.648606 0.000000 4 C 1.554938 2.545060 1.535870 0.000000 5 H 1.094121 2.163302 3.304006 2.204188 0.000000 6 H 1.096276 2.152532 3.280070 2.190429 1.750114 7 H 2.204189 3.303999 2.163298 1.094121 2.354659 8 H 2.190429 3.280087 2.152531 1.096276 2.916945 9 H 3.518004 3.737330 1.090058 2.207679 4.202824 10 H 2.207677 1.090059 3.737332 3.518004 2.510491 11 C 2.908695 2.393384 1.463218 2.520817 3.874247 12 H 3.981730 3.403583 2.223255 3.457619 4.959493 13 C 2.520814 1.463221 2.393382 2.908699 3.438114 14 H 3.457615 2.223258 3.403581 3.981735 4.323441 15 O 3.329066 3.562853 3.562881 3.329072 2.831196 16 C 2.999184 2.734232 3.679737 3.543351 2.556009 17 O 3.533166 3.267542 4.748639 4.410602 2.856888 18 C 3.543349 3.679710 2.734264 2.999196 3.453178 19 O 4.410601 4.748616 3.267569 3.533177 4.326284 20 C 2.761347 1.922695 2.765399 3.153467 2.893987 21 H 3.614197 2.416415 3.561402 4.132874 3.784305 22 C 3.153467 2.765375 1.922741 2.761366 3.447794 23 H 4.132867 3.561373 2.416447 3.614207 4.517270 6 7 8 9 10 6 H 0.000000 7 H 2.916956 0.000000 8 H 2.312735 1.750114 0.000000 9 H 4.196187 2.510491 2.539527 0.000000 10 H 2.539517 4.202817 4.196195 4.824959 0.000000 11 C 3.386239 3.438113 2.886931 2.176010 3.357073 12 H 4.374945 4.323440 3.652537 2.501090 4.284186 13 C 2.886912 3.874243 3.386260 3.357073 2.176009 14 H 3.652517 4.959490 4.374968 4.284186 2.501088 15 O 4.372471 2.831195 4.372474 4.071231 4.071206 16 C 4.000817 3.453172 4.615391 4.459900 2.973766 17 O 4.358011 4.326281 5.418420 5.593272 3.107459 18 C 4.615391 2.556011 4.000832 2.973796 4.459878 19 O 5.418424 2.856889 4.358026 3.107489 5.593251 20 C 3.754068 3.447786 4.188400 3.622868 2.434822 21 H 4.491055 4.517265 5.113330 4.388276 2.605468 22 C 4.188397 2.893991 3.754095 2.434860 3.622849 23 H 5.113317 3.784304 4.491077 2.605498 4.388252 11 12 13 14 15 11 C 0.000000 12 H 1.087401 0.000000 13 C 1.354400 2.139781 0.000000 14 H 2.139780 2.507546 1.087401 0.000000 15 O 4.563427 5.463751 4.563418 5.463737 0.000000 16 C 4.256492 5.194270 3.875128 4.608582 1.399765 17 O 5.194871 6.163185 4.573338 5.171506 2.268622 18 C 3.875138 4.608596 4.256484 5.194257 1.399768 19 O 4.573349 5.171522 5.194865 6.163175 2.268623 20 C 2.990644 3.838600 2.631299 3.315812 2.363302 21 H 3.417787 4.090190 2.860287 3.201514 3.246645 22 C 2.631320 3.315837 2.990640 3.838591 2.363300 23 H 2.860297 3.201531 3.417772 4.090169 3.246651 16 17 18 19 20 16 C 0.000000 17 O 1.200022 0.000000 18 C 2.289602 3.421014 0.000000 19 O 3.421013 4.482562 1.200022 0.000000 20 C 1.500762 2.444766 2.380616 3.558488 0.000000 21 H 2.183820 2.803510 3.268896 4.409442 1.087947 22 C 2.380614 3.558486 1.500757 2.444764 1.491547 23 H 3.268903 4.409447 2.183823 2.803515 2.244547 21 22 23 21 H 0.000000 22 C 2.244542 0.000000 23 H 2.584129 1.087946 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2245695 0.8853395 0.6721870 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 821.7826846172 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= -0.000206 0.000000 0.000163 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.708943577 A.U. after 13 cycles NFock= 13 Conv=0.61D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.55D-01 9.50D-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= 7.20D-03 2.64D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.61D-05 1.53D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.50D-07 6.63D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.22D-10 1.78D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.55D-13 6.31D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.43D-16 2.04D-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 0.000769410 -0.000294404 -0.002749410 2 6 0.030399376 -0.008155908 -0.016961267 3 6 0.030400546 0.008155731 -0.016961846 4 6 0.000769302 0.000294520 -0.002749240 5 1 -0.000316653 -0.000112194 0.000772983 6 1 -0.000694100 0.000297878 -0.001447902 7 1 -0.000316655 0.000112225 0.000773034 8 1 -0.000694163 -0.000297851 -0.001447905 9 1 0.001084390 0.000554680 -0.000549878 10 1 0.001084266 -0.000554685 -0.000549812 11 6 -0.000231026 0.002930645 -0.003078991 12 1 -0.001796908 -0.000328181 0.002118573 13 6 -0.000231038 -0.002930471 -0.003079028 14 1 -0.001796888 0.000328260 0.002118561 15 8 0.000550725 -0.000000092 -0.005977175 16 6 -0.003818567 0.001093640 0.002996825 17 8 0.001564886 -0.000631453 -0.001410433 18 6 -0.003818482 -0.001093617 0.002996961 19 8 0.001564960 0.000631414 -0.001410502 20 6 -0.027420148 0.008681013 0.022718072 21 1 0.000183894 -0.001033767 0.000579943 22 6 -0.027421064 -0.008681133 0.022718514 23 1 0.000183937 0.001033751 0.000579923 ------------------------------------------------------------------- Cartesian Forces: Max 0.030400546 RMS 0.008863110 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 = 0.000003650 at pt 19 Maximum DWI gradient std dev = 0.002605768 at pt 25 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27936 NET REACTION COORDINATE UP TO THIS POINT = 2.51428 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094564 0.777302 1.438797 2 6 0 -1.300743 1.319718 0.013037 3 6 0 -1.300785 -1.319711 0.013051 4 6 0 -1.094577 -0.777294 1.438802 5 1 0 -0.162109 1.176612 1.849275 6 1 0 -1.897347 1.158416 2.080341 7 1 0 -0.162122 -1.176618 1.849267 8 1 0 -1.897356 -1.158390 2.080362 9 1 0 -1.275481 -2.408866 -0.034861 10 1 0 -1.275427 2.408873 -0.034868 11 6 0 -2.406726 -0.675578 -0.711549 12 1 0 -3.058588 -1.256333 -1.359746 13 6 0 -2.406707 0.675609 -0.711554 14 1 0 -3.058554 1.256376 -1.359756 15 8 0 1.968966 -0.000011 0.392923 16 6 0 1.400898 1.145397 -0.176200 17 8 0 1.818598 2.240987 0.077777 18 6 0 1.400886 -1.145412 -0.176210 19 8 0 1.818575 -2.241007 0.077763 20 6 0 0.192876 0.750526 -0.980808 21 1 0 0.107229 1.285378 -1.925374 22 6 0 0.192875 -0.750523 -0.980818 23 1 0 0.107208 -1.285370 -1.925382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539323 0.000000 3 C 2.544159 2.639429 0.000000 4 C 1.554596 2.544163 1.539320 0.000000 5 H 1.094263 2.165349 3.301505 2.203573 0.000000 6 H 1.096032 2.157707 3.281872 2.191571 1.750649 7 H 2.203574 3.301498 2.165345 1.094263 2.353231 8 H 2.191572 3.281889 2.157706 1.096033 2.918342 9 H 3.515120 3.728977 1.090502 2.206000 4.200621 10 H 2.205997 1.090502 3.728978 3.515120 2.511561 11 C 2.908026 2.393622 1.470733 2.521128 3.876433 12 H 3.978053 3.407432 2.231246 3.452346 4.960507 13 C 2.521125 1.470736 2.393620 2.908031 3.441957 14 H 3.452342 2.231249 3.407429 3.978058 4.323614 15 O 3.329156 3.546405 3.546433 3.329162 2.836703 16 C 2.995169 2.713865 3.662195 3.540108 2.558616 17 O 3.532883 3.253185 4.734270 4.410102 2.862569 18 C 3.540106 3.662169 2.713896 2.995181 3.455046 19 O 4.410100 4.734247 3.253212 3.532894 4.329144 20 C 2.740931 1.882180 2.739464 3.137878 2.883909 21 H 3.608336 2.396038 3.539277 4.125121 3.785808 22 C 3.137878 2.739441 1.882225 2.740950 3.442279 23 H 4.125115 3.539248 2.396069 3.608346 4.514635 6 7 8 9 10 6 H 0.000000 7 H 2.918353 0.000000 8 H 2.316806 1.750649 0.000000 9 H 4.193601 2.511561 2.534676 0.000000 10 H 2.534667 4.200614 4.193609 4.817739 0.000000 11 C 3.379000 3.441956 2.878772 2.177592 3.354336 12 H 4.360469 4.323614 3.632134 2.502624 4.285872 13 C 2.878754 3.876430 3.379021 3.354336 2.177591 14 H 3.632115 4.960504 4.360492 4.285872 2.502622 15 O 4.374666 2.836702 4.374669 4.063498 4.063473 16 C 3.996319 3.455040 4.612807 4.451491 2.962949 17 O 4.357806 4.329140 5.419818 5.586336 3.100624 18 C 4.612807 2.558618 3.996334 2.962978 4.451469 19 O 5.419822 2.862571 4.357821 3.100652 5.586315 20 C 3.729080 3.442272 4.169387 3.610076 2.408491 21 H 4.481092 4.514630 5.102575 4.374170 2.597689 22 C 4.169384 2.883914 3.729107 2.408528 3.610057 23 H 5.102563 3.785808 4.481114 2.597719 4.374146 11 12 13 14 15 11 C 0.000000 12 H 1.087364 0.000000 13 C 1.351187 2.139510 0.000000 14 H 2.139509 2.512709 1.087364 0.000000 15 O 4.563214 5.470511 4.563205 5.470498 0.000000 16 C 4.254474 5.201549 3.873650 4.615175 1.399486 17 O 5.194492 6.171277 4.574566 5.179051 2.268039 18 C 3.873660 4.615190 4.254465 5.201536 1.399489 19 O 4.574576 5.179068 5.194485 6.171267 2.268040 20 C 2.977281 3.839674 2.614563 3.312292 2.367476 21 H 3.411552 4.099100 2.857454 3.216045 3.239258 22 C 2.614583 3.312317 2.977277 3.839665 2.367474 23 H 2.857464 3.216062 3.411537 4.099080 3.239264 16 17 18 19 20 16 C 0.000000 17 O 1.199706 0.000000 18 C 2.290809 3.421504 0.000000 19 O 3.421503 4.481994 1.199706 0.000000 20 C 1.504206 2.446436 2.387729 3.565494 0.000000 21 H 2.180088 2.802603 3.262187 4.401892 1.088855 22 C 2.387727 3.565491 1.504202 2.446434 1.501049 23 H 3.262193 4.401897 2.180091 2.802608 2.245982 21 22 23 21 H 0.000000 22 C 2.245977 0.000000 23 H 2.570748 1.088854 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2280157 0.8885040 0.6733958 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 822.7584872330 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= -0.000223 0.000000 0.000180 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.715172937 A.U. after 13 cycles NFock= 13 Conv=0.83D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.54D-01 8.60D-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= 7.09D-03 2.72D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.50D-05 1.53D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.47D-07 6.85D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.19D-10 1.84D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.47D-13 6.11D-08. 3 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.20D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.000913859 -0.000304724 -0.003264781 2 6 0.031170812 -0.008380521 -0.017695683 3 6 0.031172517 0.008380517 -0.017696588 4 6 0.000913766 0.000304846 -0.003264645 5 1 -0.000345545 -0.000109565 0.000803848 6 1 -0.000723097 0.000312999 -0.001577979 7 1 -0.000345548 0.000109603 0.000803909 8 1 -0.000723168 -0.000312976 -0.001578001 9 1 0.001183768 0.000588842 -0.000618912 10 1 0.001183632 -0.000588837 -0.000618840 11 6 0.000276114 0.002615264 -0.003106498 12 1 -0.001844868 -0.000367533 0.002320145 13 6 0.000276074 -0.002615080 -0.003106545 14 1 -0.001844848 0.000367616 0.002320128 15 8 0.000804775 -0.000000122 -0.006662261 16 6 -0.004325649 0.001088192 0.003489441 17 8 0.001627023 -0.000743778 -0.001611187 18 6 -0.004325580 -0.001088170 0.003489652 19 8 0.001627100 0.000743733 -0.001611270 20 6 -0.028339698 0.008505545 0.023871570 21 1 0.000004783 -0.001096062 0.000721096 22 6 -0.028341045 -0.008505831 0.023872304 23 1 0.000004823 0.001096041 0.000721098 ------------------------------------------------------------------- Cartesian Forces: Max 0.031172517 RMS 0.009177243 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 = 0.000004031 at pt 19 Maximum DWI gradient std dev = 0.002385847 at pt 25 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27936 NET REACTION COORDINATE UP TO THIS POINT = 2.79364 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094035 0.777133 1.436894 2 6 0 -1.283895 1.315182 0.003405 3 6 0 -1.283937 -1.315175 0.003418 4 6 0 -1.094048 -0.777125 1.436899 5 1 0 -0.164351 1.175953 1.854476 6 1 0 -1.902136 1.160464 2.069964 7 1 0 -0.164364 -1.175959 1.854469 8 1 0 -1.902146 -1.160438 2.069985 9 1 0 -1.267626 -2.405164 -0.039031 10 1 0 -1.267573 2.405171 -0.039038 11 6 0 -2.406409 -0.674200 -0.713187 12 1 0 -3.070810 -1.259086 -1.344670 13 6 0 -2.406390 0.674231 -0.713192 14 1 0 -3.070776 1.259130 -1.344680 15 8 0 1.969344 -0.000011 0.390106 16 6 0 1.398440 1.145977 -0.174197 17 8 0 1.819261 2.240665 0.077087 18 6 0 1.398428 -1.145992 -0.174208 19 8 0 1.819238 -2.240685 0.077073 20 6 0 0.177508 0.754992 -0.967704 21 1 0 0.106684 1.278473 -1.920825 22 6 0 0.177506 -0.754988 -0.967712 23 1 0 0.106664 -1.278466 -1.920834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542866 0.000000 3 C 2.543358 2.630356 0.000000 4 C 1.554258 2.543363 1.542863 0.000000 5 H 1.094415 2.167771 3.299334 2.203002 0.000000 6 H 1.095787 2.162597 3.283531 2.192721 1.751164 7 H 2.203003 3.299328 2.167767 1.094415 2.351911 8 H 2.192722 3.283547 2.162597 1.095787 2.919777 9 H 3.512194 3.720623 1.090938 2.204317 4.198450 10 H 2.204314 1.090938 3.720624 3.512194 2.512663 11 C 2.907154 2.393988 1.477943 2.521062 3.878503 12 H 3.973781 3.411338 2.239063 3.446303 4.960994 13 C 2.521059 1.477946 2.393986 2.907158 3.445488 14 H 3.446300 2.239066 3.411335 3.973785 4.323058 15 O 3.329265 3.530274 3.530300 3.329272 2.842521 16 C 2.990668 2.693529 3.644717 3.536446 2.561002 17 O 3.532463 3.239062 4.720091 4.409480 2.868351 18 C 3.536443 3.644692 2.693558 2.990680 3.456771 19 O 4.409478 4.720068 3.239087 3.532474 4.332112 20 C 2.720184 1.841891 2.713759 3.121914 2.873809 21 H 3.601021 2.374388 3.516184 4.116012 3.786406 22 C 3.121914 2.713736 1.841933 2.720202 3.436590 23 H 4.116006 3.516156 2.374418 3.601031 4.511162 6 7 8 9 10 6 H 0.000000 7 H 2.919788 0.000000 8 H 2.320902 1.751163 0.000000 9 H 4.190963 2.512663 2.529804 0.000000 10 H 2.529794 4.198443 4.190970 4.810336 0.000000 11 C 3.371381 3.445487 2.869975 2.178888 3.351709 12 H 4.345083 4.323058 3.610454 2.503930 4.287555 13 C 2.869957 3.878500 3.371402 3.351709 2.178886 14 H 3.610436 4.960991 4.345106 4.287555 2.503927 15 O 4.376869 2.842520 4.376873 4.055477 4.055453 16 C 3.991275 3.456765 4.609748 4.442610 2.951519 17 O 4.357430 4.332109 5.421071 5.579075 3.093394 18 C 4.609748 2.561005 3.991290 2.951547 4.442588 19 O 5.421075 2.868354 4.357445 3.093422 5.579055 20 C 3.703614 3.436583 4.149865 3.596864 2.381968 21 H 4.469417 4.511158 5.090212 4.358791 2.588273 22 C 4.149861 2.873812 3.703640 2.382003 3.596845 23 H 5.090199 3.786406 4.469439 2.588301 4.358768 11 12 13 14 15 11 C 0.000000 12 H 1.087333 0.000000 13 C 1.348431 2.139611 0.000000 14 H 2.139610 2.518216 1.087333 0.000000 15 O 4.562784 5.477031 4.562775 5.477018 0.000000 16 C 4.252109 5.208506 3.871665 4.621334 1.399163 17 O 5.193963 6.179194 4.575410 5.186260 2.267407 18 C 3.871676 4.621349 4.252100 5.208493 1.399166 19 O 4.575421 5.186277 5.193956 6.179185 2.267408 20 C 2.963780 3.840597 2.597657 3.308718 2.371572 21 H 3.403962 4.107022 2.852898 3.229330 3.231783 22 C 2.597677 3.308742 2.963775 3.840587 2.371570 23 H 2.852908 3.229347 3.403948 4.107002 3.231790 16 17 18 19 20 16 C 0.000000 17 O 1.199406 0.000000 18 C 2.291968 3.421942 0.000000 19 O 3.421941 4.481349 1.199406 0.000000 20 C 1.507713 2.448298 2.394582 3.572242 0.000000 21 H 2.176442 2.801854 3.255350 4.394190 1.089720 22 C 2.394580 3.572240 1.507709 2.448297 1.509980 23 H 3.255357 4.394195 2.176444 2.801858 2.246870 21 22 23 21 H 0.000000 22 C 2.246865 0.000000 23 H 2.556938 1.089719 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2315998 0.8917555 0.6746186 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 823.7936800730 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= -0.000239 0.000000 0.000195 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.721547329 A.U. after 13 cycles NFock= 13 Conv=0.77D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.54D-01 8.60D-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= 7.00D-03 2.81D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.35D-05 1.51D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.45D-07 6.60D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.13D-10 1.83D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.37D-13 5.84D-08. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-16 1.90D-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 0.001050049 -0.000303659 -0.003781306 2 6 0.031018215 -0.008335960 -0.017907366 3 6 0.031020512 0.008336184 -0.017908638 4 6 0.001049988 0.000303789 -0.003781234 5 1 -0.000370342 -0.000100738 0.000812353 6 1 -0.000736080 0.000315993 -0.001680927 7 1 -0.000370348 0.000100783 0.000812426 8 1 -0.000736159 -0.000315978 -0.001680976 9 1 0.001265188 0.000604838 -0.000682037 10 1 0.001265035 -0.000604816 -0.000681957 11 6 0.000851183 0.002243140 -0.003046873 12 1 -0.001839461 -0.000394592 0.002484039 13 6 0.000851085 -0.002242945 -0.003046924 14 1 -0.001839447 0.000394675 0.002484019 15 8 0.001064048 -0.000000151 -0.007286508 16 6 -0.004811436 0.001054866 0.003959528 17 8 0.001648557 -0.000849919 -0.001806291 18 6 -0.004811405 -0.001054854 0.003959828 19 8 0.001648644 0.000849863 -0.001806389 20 6 -0.028427049 0.008010531 0.024442873 21 1 -0.000180974 -0.001135233 0.000849192 22 6 -0.028428857 -0.008011019 0.024443944 23 1 -0.000180944 0.001135202 0.000849223 ------------------------------------------------------------------- Cartesian Forces: Max 0.031020512 RMS 0.009239074 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= -0.0020742425 Current lowest Hessian eigenvalue = 0.0000712314 Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004421 at pt 19 Maximum DWI gradient std dev = 0.002304378 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27936 NET REACTION COORDINATE UP TO THIS POINT = 3.07301 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093436 0.776967 1.434709 2 6 0 -1.267307 1.310725 -0.006238 3 6 0 -1.267347 -1.310718 -0.006226 4 6 0 -1.093449 -0.776958 1.434714 5 1 0 -0.166741 1.175369 1.859684 6 1 0 -1.906981 1.162498 2.058987 7 1 0 -0.166755 -1.175374 1.859676 8 1 0 -1.906991 -1.162472 2.059008 9 1 0 -1.259292 -2.401401 -0.043591 10 1 0 -1.259240 2.401409 -0.043597 11 6 0 -2.405764 -0.673029 -0.714776 12 1 0 -3.082918 -1.262001 -1.328623 13 6 0 -2.405745 0.673060 -0.714782 14 1 0 -3.082883 1.262046 -1.328632 15 8 0 1.969829 -0.000011 0.387037 16 6 0 1.395721 1.146534 -0.171941 17 8 0 1.819926 2.240300 0.076317 18 6 0 1.395709 -1.146549 -0.171952 19 8 0 1.819904 -2.240320 0.076303 20 6 0 0.162254 0.759131 -0.954401 21 1 0 0.104975 1.271329 -1.915454 22 6 0 0.162251 -0.759128 -0.954409 23 1 0 0.104955 -1.271322 -1.915462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546433 0.000000 3 C 2.542630 2.621443 0.000000 4 C 1.553926 2.542634 1.546430 0.000000 5 H 1.094574 2.170536 3.297511 2.202492 0.000000 6 H 1.095542 2.167097 3.284971 2.193864 1.751662 7 H 2.202493 3.297505 2.170532 1.094574 2.350743 8 H 2.193865 3.284987 2.167098 1.095542 2.921249 9 H 3.509260 3.712323 1.091353 2.202658 4.196356 10 H 2.202655 1.091353 3.712324 3.509260 2.513803 11 C 2.906025 2.394450 1.484819 2.520571 3.880418 12 H 3.968807 3.415269 2.246643 3.439372 4.960862 13 C 2.520568 1.484821 2.394447 2.906029 3.448670 14 H 3.439368 2.246645 3.415267 3.968812 4.321661 15 O 3.329400 3.514504 3.514529 3.329406 2.848708 16 C 2.985600 2.673225 3.627324 3.532298 2.563127 17 O 3.531891 3.225202 4.706145 4.408724 2.874252 18 C 3.532296 3.627300 2.673253 2.985612 3.458337 19 O 4.408722 4.706123 3.225226 3.531902 4.335220 20 C 2.699059 1.801919 2.688322 3.105517 2.863663 21 H 3.592238 2.351556 3.492190 4.105524 3.786119 22 C 3.105515 2.688300 1.801958 2.699076 3.430690 23 H 4.105518 3.492163 2.351584 3.592248 4.506866 6 7 8 9 10 6 H 0.000000 7 H 2.921259 0.000000 8 H 2.324969 1.751662 0.000000 9 H 4.188283 2.513803 2.524952 0.000000 10 H 2.524942 4.196350 4.188290 4.802810 0.000000 11 C 3.363288 3.448669 2.860456 2.179945 3.349204 12 H 4.328617 4.321662 3.587305 2.505025 4.289249 13 C 2.860439 3.880415 3.363308 3.349204 2.179943 14 H 3.587286 4.960860 4.328639 4.289250 2.505022 15 O 4.379098 2.848707 4.379101 4.047139 4.047116 16 C 3.985616 3.458332 4.606142 4.433217 2.939388 17 O 4.356888 4.335216 5.422161 5.571477 3.085709 18 C 4.606142 2.563130 3.985631 2.939415 4.433197 19 O 5.422165 2.874255 4.356904 3.085736 5.571458 20 C 3.677628 3.430684 4.129766 3.583202 2.355267 21 H 4.456006 4.506862 5.076193 4.342125 2.577210 22 C 4.129761 2.863666 3.677653 2.355300 3.583184 23 H 5.076181 3.786120 4.456028 2.577237 4.342103 11 12 13 14 15 11 C 0.000000 12 H 1.087305 0.000000 13 C 1.346089 2.140052 0.000000 14 H 2.140052 2.524047 1.087305 0.000000 15 O 4.562100 5.483279 4.562091 5.483266 0.000000 16 C 4.249326 5.215089 3.869108 4.627005 1.398793 17 O 5.193243 6.186909 4.575847 5.193111 2.266718 18 C 3.869119 4.627020 4.249317 5.215077 1.398796 19 O 4.575858 5.193128 5.193237 6.186900 2.266719 20 C 2.950122 3.841374 2.580590 3.305130 2.375517 21 H 3.394991 4.113975 2.846622 3.241433 3.224198 22 C 2.580609 3.305153 2.950117 3.841365 2.375515 23 H 2.846632 3.241450 3.394977 4.113956 3.224204 16 17 18 19 20 16 C 0.000000 17 O 1.199127 0.000000 18 C 2.293083 3.422330 0.000000 19 O 3.422329 4.480620 1.199127 0.000000 20 C 1.511213 2.450330 2.401095 3.578667 0.000000 21 H 2.172886 2.801270 3.248373 4.386315 1.090527 22 C 2.401094 3.578666 1.511209 2.450328 1.518259 23 H 3.248380 4.386320 2.172889 2.801274 2.247146 21 22 23 21 H 0.000000 22 C 2.247141 0.000000 23 H 2.542652 1.090527 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2353420 0.8951102 0.6758604 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 824.8961944626 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= -0.000255 0.000000 0.000210 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.727889405 A.U. after 13 cycles NFock= 13 Conv=0.67D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.53D-01 8.73D-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= 6.92D-03 2.89D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.18D-05 1.48D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.41D-07 5.76D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.06D-10 1.88D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.21D-13 5.50D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.85D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.49D-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 0.001158057 -0.000288463 -0.004268760 2 6 0.029885901 -0.007989202 -0.017530778 3 6 0.029888792 0.007989695 -0.017532421 4 6 0.001158046 0.000288607 -0.004268783 5 1 -0.000389994 -0.000085837 0.000795785 6 1 -0.000731973 0.000304894 -0.001747869 7 1 -0.000390004 0.000085889 0.000795871 8 1 -0.000732059 -0.000304889 -0.001747952 9 1 0.001319728 0.000597925 -0.000732975 10 1 0.001319554 -0.000597884 -0.000732884 11 6 0.001455633 0.001844595 -0.002905743 12 1 -0.001780943 -0.000405860 0.002601699 13 6 0.001455440 -0.001844392 -0.002905786 14 1 -0.001780940 0.000405939 0.002601677 15 8 0.001317151 -0.000000179 -0.007827111 16 6 -0.005242230 0.000995868 0.004381979 17 8 0.001623294 -0.000943894 -0.001986969 18 6 -0.005242262 -0.000995880 0.004382380 19 8 0.001623397 0.000943821 -0.001987080 20 6 -0.027603015 0.007211342 0.024356037 21 1 -0.000353160 -0.001149602 0.000951079 22 6 -0.027605264 -0.007212049 0.024357458 23 1 -0.000353147 0.001149554 0.000951146 ------------------------------------------------------------------- Cartesian Forces: Max 0.029888792 RMS 0.009027366 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 = 0.000004843 at pt 19 Maximum DWI gradient std dev = 0.002333695 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27936 NET REACTION COORDINATE UP TO THIS POINT = 3.35237 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092769 0.776808 1.432185 2 6 0 -1.251032 1.306390 -0.015847 3 6 0 -1.251070 -1.306383 -0.015836 4 6 0 -1.092782 -0.776799 1.432190 5 1 0 -0.169321 1.174885 1.864884 6 1 0 -1.911918 1.164480 2.047319 7 1 0 -0.169334 -1.174891 1.864877 8 1 0 -1.911929 -1.164454 2.047339 9 1 0 -1.250414 -2.397626 -0.048594 10 1 0 -1.250363 2.397633 -0.048600 11 6 0 -2.404754 -0.672043 -0.716319 12 1 0 -3.094945 -1.265068 -1.311413 13 6 0 -2.404735 0.672074 -0.716324 14 1 0 -3.094911 1.265114 -1.311422 15 8 0 1.970436 -0.000011 0.383652 16 6 0 1.392686 1.147071 -0.169386 17 8 0 1.820594 2.239886 0.075447 18 6 0 1.392674 -1.147086 -0.169396 19 8 0 1.820571 -2.239906 0.075434 20 6 0 0.147174 0.762897 -0.940867 21 1 0 0.102157 1.263893 -1.909284 22 6 0 0.147170 -0.762894 -0.940874 23 1 0 0.102137 -1.263886 -1.909292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549936 0.000000 3 C 2.541950 2.612773 0.000000 4 C 1.553607 2.541955 1.549934 0.000000 5 H 1.094737 2.173601 3.296056 2.202062 0.000000 6 H 1.095301 2.171074 3.286106 2.194979 1.752152 7 H 2.202063 3.296050 2.173597 1.094737 2.349776 8 H 2.194979 3.286121 2.171075 1.095301 2.922752 9 H 3.506364 3.704160 1.091735 2.201056 4.194401 10 H 2.201053 1.091735 3.704161 3.506365 2.514992 11 C 2.904573 2.394981 1.491325 2.519590 3.882127 12 H 3.962991 3.419196 2.253908 3.431388 4.959991 13 C 2.519587 1.491327 2.394978 2.904578 3.451454 14 H 3.431384 2.253909 3.419194 3.962996 4.319275 15 O 3.329579 3.499162 3.499185 3.329585 2.855344 16 C 2.979868 2.652961 3.610050 3.527588 2.564936 17 O 3.531150 3.211640 4.692492 4.407823 2.880290 18 C 3.527585 3.610028 2.652987 2.979880 3.459722 19 O 4.407821 4.692472 3.211663 3.531161 4.338503 20 C 2.677504 1.762392 2.663210 3.088617 2.853444 21 H 3.581971 2.327666 3.467375 4.093624 3.784966 22 C 3.088615 2.663190 1.762427 2.677519 3.424534 23 H 4.093617 3.467350 2.327692 3.581981 4.501744 6 7 8 9 10 6 H 0.000000 7 H 2.922762 0.000000 8 H 2.328934 1.752152 0.000000 9 H 4.185574 2.514992 2.520168 0.000000 10 H 2.520158 4.194394 4.185581 4.795259 0.000000 11 C 3.354608 3.451453 2.850114 2.180824 3.346846 12 H 4.310839 4.319276 3.562424 2.505931 4.290986 13 C 2.850098 3.882125 3.354628 3.346846 2.180822 14 H 3.562406 4.959989 4.310861 4.290986 2.505928 15 O 4.381381 2.855343 4.381385 4.038473 4.038451 16 C 3.979258 3.459717 4.601901 4.423284 2.926466 17 O 4.356194 4.338499 5.423063 5.563541 3.077507 18 C 4.601901 2.564939 3.979273 2.926492 4.423265 19 O 5.423067 2.880294 4.356210 3.077533 5.563524 20 C 3.651080 3.424529 4.109009 3.569076 2.328436 21 H 4.440843 4.501740 5.060462 4.324157 2.564532 22 C 4.109004 2.853446 3.651103 2.328466 3.569059 23 H 5.060449 3.784966 4.440864 2.564558 4.324137 11 12 13 14 15 11 C 0.000000 12 H 1.087281 0.000000 13 C 1.344117 2.140804 0.000000 14 H 2.140803 2.530182 1.087281 0.000000 15 O 4.561123 5.489234 4.561115 5.489221 0.000000 16 C 4.246041 5.221252 3.865899 4.632138 1.398372 17 O 5.192282 6.194402 4.575844 5.199594 2.265962 18 C 3.865909 4.632154 4.246032 5.221240 1.398374 19 O 4.575854 5.199611 5.192276 6.194392 2.265962 20 C 2.936292 3.842042 2.563378 3.301613 2.379215 21 H 3.384615 4.120019 2.838646 3.252489 3.216438 22 C 2.563395 3.301634 2.936286 3.842032 2.379214 23 H 2.838655 3.252506 3.384601 4.120000 3.216444 16 17 18 19 20 16 C 0.000000 17 O 1.198872 0.000000 18 C 2.294157 3.422666 0.000000 19 O 3.422665 4.479792 1.198872 0.000000 20 C 1.514620 2.452494 2.407171 3.584683 0.000000 21 H 2.169414 2.800847 3.241213 4.378203 1.091263 22 C 2.407171 3.584682 1.514616 2.452492 1.525791 23 H 3.241219 4.378208 2.169416 2.800851 2.246714 21 22 23 21 H 0.000000 22 C 2.246711 0.000000 23 H 2.527779 1.091262 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2392670 0.8985875 0.6771257 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 826.0749995149 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= 7.96D-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= -0.000270 0.000000 0.000225 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.734006746 A.U. after 13 cycles NFock= 13 Conv=0.65D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.52D-01 8.82D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 6.87D-03 2.96D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.00D-05 1.45D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.37D-07 5.06D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.95D-10 1.87D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.03D-13 5.47D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.67D-16 1.84D-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 0.001213622 -0.000256488 -0.004689733 2 6 0.027721737 -0.007308295 -0.016506058 3 6 0.027725149 0.007309074 -0.016508026 4 6 0.001213682 0.000256653 -0.004689878 5 1 -0.000403130 -0.000065412 0.000751528 6 1 -0.000709428 0.000277807 -0.001768110 7 1 -0.000403145 0.000065470 0.000751627 8 1 -0.000709518 -0.000277813 -0.001768233 9 1 0.001336600 0.000563489 -0.000764228 10 1 0.001336401 -0.000563425 -0.000764123 11 6 0.002043520 0.001442498 -0.002686617 12 1 -0.001669931 -0.000397377 0.002662794 13 6 0.002043194 -0.001442287 -0.002686638 14 1 -0.001669947 0.000397448 0.002662774 15 8 0.001555965 -0.000000205 -0.008254192 16 6 -0.005573046 0.000911830 0.004727289 17 8 0.001543463 -0.001018648 -0.002142147 18 6 -0.005573164 -0.000911882 0.004727798 19 8 0.001543587 0.001018551 -0.002142267 20 6 -0.025790936 0.006128412 0.023528117 21 1 -0.000490567 -0.001137217 0.001014184 22 6 -0.025793531 -0.006129329 0.023529851 23 1 -0.000490577 0.001137147 0.001014288 ------------------------------------------------------------------- Cartesian Forces: Max 0.027725149 RMS 0.008521351 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 = 0.000005299 at pt 19 Maximum DWI gradient std dev = 0.002510384 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27935 NET REACTION COORDINATE UP TO THIS POINT = 3.63172 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092041 0.776662 1.429248 2 6 0 -1.235151 1.302243 -0.025362 3 6 0 -1.235187 -1.302235 -0.025353 4 6 0 -1.092054 -0.776653 1.429253 5 1 0 -0.172149 1.174534 1.870058 6 1 0 -1.917003 1.166356 2.034841 7 1 0 -0.172163 -1.174539 1.870052 8 1 0 -1.917014 -1.166330 2.034860 9 1 0 -1.240924 -2.393911 -0.054099 10 1 0 -1.240875 2.393919 -0.054104 11 6 0 -2.403324 -0.671222 -0.717817 12 1 0 -3.106966 -1.268274 -1.292750 13 6 0 -2.403305 0.671254 -0.717822 14 1 0 -3.106932 1.268320 -1.292760 15 8 0 1.971194 -0.000012 0.379851 16 6 0 1.389267 1.147589 -0.166462 17 8 0 1.821262 2.239414 0.074451 18 6 0 1.389255 -1.147604 -0.166472 19 8 0 1.821239 -2.239434 0.074437 20 6 0 0.132357 0.766220 -0.927055 21 1 0 0.098329 1.256071 -1.902332 22 6 0 0.132351 -0.766218 -0.927061 23 1 0 0.098308 -1.256065 -1.902339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553257 0.000000 3 C 2.541292 2.604479 0.000000 4 C 1.553314 2.541297 1.553255 0.000000 5 H 1.094905 2.176901 3.294999 2.201741 0.000000 6 H 1.095065 2.174357 3.286824 2.196033 1.752637 7 H 2.201741 3.294994 2.176898 1.094905 2.349072 8 H 2.196033 3.286839 2.174358 1.095065 2.924270 9 H 3.503572 3.696271 1.092069 2.199550 4.192667 10 H 2.199547 1.092070 3.696271 3.503573 2.516242 11 C 2.902709 2.395555 1.497407 2.518026 3.883561 12 H 3.956130 3.423087 2.260754 3.422114 4.958207 13 C 2.518022 1.497408 2.395553 2.902713 3.453762 14 H 3.422111 2.260755 3.423084 3.956135 4.315688 15 O 3.329844 3.484353 3.484374 3.329851 2.862550 16 C 2.973343 2.632755 3.592953 3.522211 2.566352 17 O 3.530220 3.198424 4.679223 4.406763 2.886497 18 C 3.522208 3.592933 2.632779 2.973355 3.460890 19 O 4.406762 4.679205 3.198444 3.530231 4.342008 20 C 2.655451 1.723499 2.638513 3.071128 2.843112 21 H 3.570187 2.302892 3.441838 4.080249 3.782952 22 C 3.071124 2.638494 1.723530 2.655465 3.418057 23 H 4.080242 3.441815 2.302915 3.570196 4.495768 6 7 8 9 10 6 H 0.000000 7 H 2.924279 0.000000 8 H 2.332685 1.752637 0.000000 9 H 4.182852 2.516242 2.515513 0.000000 10 H 2.515503 4.192662 4.182859 4.787831 0.000000 11 C 3.345195 3.453761 2.838813 2.181594 3.344682 12 H 4.291422 4.315689 3.535445 2.506677 4.292809 13 C 2.838798 3.883560 3.345214 3.344682 2.181592 14 H 3.535429 4.958206 4.291443 4.292809 2.506674 15 O 4.383775 2.862550 4.383779 4.029488 4.029468 16 C 3.972092 3.460886 4.596905 4.412795 2.912664 17 O 4.355366 4.342004 5.423745 5.555287 3.068726 18 C 4.596905 2.566355 3.972107 2.912688 4.412777 19 O 5.423748 2.886501 4.355382 3.068751 5.555271 20 C 3.623922 3.418052 4.087495 3.554488 2.301568 21 H 4.423906 4.495765 5.042927 4.304873 2.550316 22 C 4.087488 2.843114 3.623943 2.301594 3.554472 23 H 5.042915 3.782953 4.423925 2.550339 4.304854 11 12 13 14 15 11 C 0.000000 12 H 1.087259 0.000000 13 C 1.342476 2.141833 0.000000 14 H 2.141833 2.536594 1.087259 0.000000 15 O 4.559803 5.494889 4.559795 5.494876 0.000000 16 C 4.242147 5.226953 3.861929 4.636694 1.397886 17 O 5.191013 6.201657 4.575346 5.205707 2.265121 18 C 3.861939 4.636709 4.242139 5.226941 1.397888 19 O 4.575356 5.205724 5.191007 6.201648 2.265122 20 C 2.922276 3.842670 2.546051 3.298308 2.382527 21 H 3.372803 4.125267 2.829000 3.262733 3.208384 22 C 2.546066 3.298328 2.922269 3.842660 2.382527 23 H 2.829009 3.262749 3.372789 4.125248 3.208390 16 17 18 19 20 16 C 0.000000 17 O 1.198641 0.000000 18 C 2.295193 3.422947 0.000000 19 O 3.422946 4.478848 1.198641 0.000000 20 C 1.517817 2.454733 2.412675 3.590162 0.000000 21 H 2.165995 2.800559 3.233783 4.369736 1.091914 22 C 2.412676 3.590163 1.517814 2.454732 1.532438 23 H 3.233790 4.369741 2.165997 2.800562 2.245434 21 22 23 21 H 0.000000 22 C 2.245431 0.000000 23 H 2.512136 1.091914 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2434087 0.9022118 0.6784188 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 827.3409680964 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= -0.000286 0.000000 0.000242 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.739692359 A.U. after 13 cycles NFock= 13 Conv=0.54D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.51D-01 9.09D-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= 6.84D-03 3.02D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.82D-05 1.40D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.33D-07 4.99D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.84D-10 1.81D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.86D-13 5.30D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.41D-16 1.59D-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 0.001186994 -0.000205448 -0.004996002 2 6 0.024485547 -0.006267992 -0.014786859 3 6 0.024489308 0.006269035 -0.014789038 4 6 0.001187139 0.000205642 -0.004996289 5 1 -0.000407950 -0.000040628 0.000677109 6 1 -0.000666637 0.000232957 -0.001728314 7 1 -0.000407970 0.000040690 0.000677215 8 1 -0.000666728 -0.000232975 -0.001728481 9 1 0.001302734 0.000497560 -0.000766863 10 1 0.001302512 -0.000497474 -0.000766746 11 6 0.002558040 0.001052779 -0.002389470 12 1 -0.001506585 -0.000364135 0.002653701 13 6 0.002557545 -0.001052561 -0.002389448 14 1 -0.001506628 0.000364192 0.002653686 15 8 0.001777521 -0.000000227 -0.008525274 16 6 -0.005743116 0.000801179 0.004957752 17 8 0.001399140 -0.001064726 -0.002256649 18 6 -0.005743335 -0.000801289 0.004958370 19 8 0.001399289 0.001064593 -0.002256774 20 6 -0.022925544 0.004793936 0.021871496 21 1 -0.000571473 -0.001094729 0.001026650 22 6 -0.022928297 -0.004795011 0.021873438 23 1 -0.000571506 0.001094633 0.001026789 ------------------------------------------------------------------- Cartesian Forces: Max 0.024489308 RMS 0.007703569 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 = 0.000005759 at pt 19 Maximum DWI gradient std dev = 0.002911784 at pt 72 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27934 NET REACTION COORDINATE UP TO THIS POINT = 3.91106 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091277 0.776538 1.425781 2 6 0 -1.219797 1.298394 -0.034694 3 6 0 -1.219830 -1.298386 -0.034685 4 6 0 -1.091290 -0.776529 1.425785 5 1 0 -0.175321 1.174357 1.875170 6 1 0 -1.922319 1.168034 2.021402 7 1 0 -0.175335 -1.174361 1.875165 8 1 0 -1.922331 -1.168008 2.021419 9 1 0 -1.230758 -2.390378 -0.060175 10 1 0 -1.230711 2.390387 -0.060179 11 6 0 -2.401393 -0.670551 -0.719269 12 1 0 -3.119112 -1.271592 -1.272190 13 6 0 -2.401375 0.670582 -0.719275 14 1 0 -3.119079 1.271638 -1.272200 15 8 0 1.972162 -0.000012 0.375478 16 6 0 1.385371 1.148086 -0.163060 17 8 0 1.821923 2.238869 0.073283 18 6 0 1.385358 -1.148101 -0.163069 19 8 0 1.821901 -2.238889 0.073269 20 6 0 0.117949 0.768997 -0.912902 21 1 0 0.093656 1.247718 -1.894596 22 6 0 0.117941 -0.768995 -0.912907 23 1 0 0.093635 -1.247712 -1.894602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556225 0.000000 3 C 2.540628 2.596780 0.000000 4 C 1.553066 2.540633 1.556223 0.000000 5 H 1.095074 2.180342 3.294389 2.201567 0.000000 6 H 1.094836 2.176708 3.286976 2.196973 1.753119 7 H 2.201568 3.294385 2.180339 1.095074 2.348718 8 H 2.196974 3.286989 2.176711 1.094836 2.925766 9 H 3.500981 3.688876 1.092344 2.198190 4.191281 10 H 2.198187 1.092345 3.688876 3.500983 2.517568 11 C 2.900294 2.396155 1.502971 2.515722 3.884610 12 H 3.947910 3.426897 2.267026 3.411190 4.955244 13 C 2.515719 1.502972 2.396152 2.900299 3.455466 14 H 3.411188 2.267027 3.426895 3.947915 4.310581 15 O 3.330289 3.470259 3.470277 3.330295 2.870522 16 C 2.965847 2.612655 3.576140 3.516023 2.567261 17 O 3.529079 3.185626 4.666486 4.405530 2.892917 18 C 3.516020 3.576122 2.612676 2.965858 3.461784 19 O 4.405529 4.666471 3.185644 3.529090 4.345801 20 C 2.632816 1.685549 2.614381 3.052927 2.832608 21 H 3.556821 2.277490 3.415722 4.065292 3.780061 22 C 3.052923 2.614364 1.685574 2.632827 3.411157 23 H 4.065285 3.415702 2.277509 3.556829 4.488868 6 7 8 9 10 6 H 0.000000 7 H 2.925774 0.000000 8 H 2.336042 1.753119 0.000000 9 H 4.180133 2.517569 2.511074 0.000000 10 H 2.511065 4.191276 4.180139 4.780765 0.000000 11 C 3.334844 3.455466 2.826365 2.182337 3.342789 12 H 4.269875 4.310582 3.505835 2.507298 4.294778 13 C 2.826351 3.884609 3.334862 3.342788 2.182336 14 H 3.505821 4.955244 4.269895 4.294778 2.507295 15 O 4.386385 2.870522 4.386390 4.020241 4.020223 16 C 3.963973 3.461780 4.590984 4.401754 2.897892 17 O 4.354446 4.345798 5.424158 5.546765 3.059304 18 C 4.590983 2.567265 3.963987 2.897914 4.401738 19 O 5.424161 2.892922 4.354463 3.059327 5.546750 20 C 3.596118 3.411154 4.065092 3.539464 2.274846 21 H 4.405172 4.488866 5.023456 4.284263 2.534704 22 C 4.065084 2.832609 3.596135 2.274868 3.539449 23 H 5.023443 3.780061 4.405189 2.534723 4.284246 11 12 13 14 15 11 C 0.000000 12 H 1.087241 0.000000 13 C 1.341133 2.143106 0.000000 14 H 2.143106 2.543230 1.087241 0.000000 15 O 4.558078 5.500255 4.558070 5.500242 0.000000 16 C 4.237498 5.232148 3.857049 4.640638 1.397310 17 O 5.189341 6.208661 4.574267 5.211464 2.264173 18 C 3.857058 4.640652 4.237490 5.232137 1.397312 19 O 4.574277 5.211481 5.189336 6.208652 2.264174 20 C 2.908071 3.843391 2.528669 3.295465 2.385247 21 H 3.359526 4.129914 2.817737 3.272554 3.199821 22 C 2.528682 3.295482 2.908063 3.843381 2.385248 23 H 2.817745 3.272569 3.359512 4.129896 3.199826 16 17 18 19 20 16 C 0.000000 17 O 1.198434 0.000000 18 C 2.296187 3.423159 0.000000 19 O 3.423158 4.477758 1.198434 0.000000 20 C 1.520635 2.456952 2.417404 3.594908 0.000000 21 H 2.162562 2.800328 3.225931 4.360705 1.092468 22 C 2.417405 3.594909 1.520633 2.456951 1.537992 23 H 3.225937 4.360711 2.162563 2.800331 2.243088 21 22 23 21 H 0.000000 22 C 2.243086 0.000000 23 H 2.495430 1.092468 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2478158 0.9060156 0.6797421 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 828.7078649592 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= 7.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000303 0.000000 0.000262 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.744728392 A.U. after 13 cycles NFock= 13 Conv=0.58D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.51D-01 9.40D-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= 6.84D-03 3.08D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.65D-05 1.35D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.28D-07 4.78D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.74D-10 1.74D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.79D-13 5.05D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.27D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 396 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001040786 -0.000133799 -0.005120607 2 6 0.020174598 -0.004862411 -0.012359425 3 6 0.020178411 0.004863642 -0.012361616 4 6 0.001041022 0.000134029 -0.005121041 5 1 -0.000401938 -0.000013641 0.000570383 6 1 -0.000601188 0.000169238 -0.001611414 7 1 -0.000401965 0.000013701 0.000570492 8 1 -0.000601275 -0.000169267 -0.001611623 9 1 0.001202359 0.000397925 -0.000730232 10 1 0.001202120 -0.000397823 -0.000730108 11 6 0.002923675 0.000685879 -0.002009803 12 1 -0.001289698 -0.000299420 0.002554954 13 6 0.002922989 -0.000685656 -0.002009713 14 1 -0.001289775 0.000299455 0.002554948 15 8 0.001987192 -0.000000245 -0.008575324 16 6 -0.005667404 0.000659793 0.005020324 17 8 0.001177805 -0.001067659 -0.002307519 18 6 -0.005667723 -0.000659975 0.005021040 19 8 0.001177980 0.001067479 -0.002307637 20 6 -0.018978512 0.003268601 0.019303170 21 1 -0.000574145 -0.001016015 0.000977730 22 6 -0.018981121 -0.003269726 0.019305131 23 1 -0.000574194 0.001015893 0.000977891 ------------------------------------------------------------------- Cartesian Forces: Max 0.020178411 RMS 0.006567469 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 = 0.000006142 at pt 19 Maximum DWI gradient std dev = 0.003703915 at pt 72 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27931 NET REACTION COORDINATE UP TO THIS POINT = 4.19036 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090543 0.776454 1.421596 2 6 0 -1.205210 1.295038 -0.043698 3 6 0 -1.205240 -1.295029 -0.043691 4 6 0 -1.090556 -0.776445 1.421600 5 1 0 -0.178995 1.174416 1.880143 6 1 0 -1.927998 1.169349 2.006815 7 1 0 -0.179009 -1.174420 1.880138 8 1 0 -1.928011 -1.169324 2.006830 9 1 0 -1.219885 -2.387232 -0.066899 10 1 0 -1.219840 2.387242 -0.066902 11 6 0 -2.398838 -0.670019 -0.720659 12 1 0 -3.131607 -1.274948 -1.249032 13 6 0 -2.398820 0.670051 -0.720664 14 1 0 -3.131574 1.274994 -1.249042 15 8 0 1.973467 -0.000012 0.370262 16 6 0 1.380870 1.148550 -0.158997 17 8 0 1.822558 2.238232 0.071871 18 6 0 1.380857 -1.148566 -0.159006 19 8 0 1.822535 -2.238252 0.071857 20 6 0 0.104217 0.771065 -0.898318 21 1 0 0.088459 1.238615 -1.886046 22 6 0 0.104207 -0.771064 -0.898322 23 1 0 0.088437 -1.238611 -1.886051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558577 0.000000 3 C 2.539934 2.590067 0.000000 4 C 1.552899 2.539938 1.558576 0.000000 5 H 1.095244 2.183765 3.294309 2.201605 0.000000 6 H 1.094613 2.177802 3.286352 2.197703 1.753592 7 H 2.201605 3.294307 2.183762 1.095244 2.348836 8 H 2.197704 3.286363 2.177805 1.094614 2.927153 9 H 3.498751 3.682372 1.092548 2.197041 4.190437 10 H 2.197039 1.092548 3.682372 3.498752 2.518985 11 C 2.897097 2.396763 1.507845 2.512409 3.885075 12 H 3.937823 3.430549 2.272475 3.398040 4.950661 13 C 2.512407 1.507846 2.396761 2.897102 3.456328 14 H 3.398038 2.272474 3.430547 3.937828 4.303445 15 O 3.331120 3.457239 3.457254 3.331125 2.879602 16 C 2.957129 2.592790 3.559823 3.508823 2.567477 17 O 3.527706 3.173381 4.654551 4.404120 2.899614 18 C 3.508820 3.559808 2.592807 2.957139 3.462298 19 O 4.404120 4.654539 3.173397 3.527717 4.349980 20 C 2.609498 1.649097 2.591101 3.033857 2.821834 21 H 3.541770 2.251890 3.389289 4.048588 3.776219 22 C 3.033852 2.591087 1.649116 2.609506 3.403668 23 H 4.048581 3.389272 2.251904 3.541776 4.480896 6 7 8 9 10 6 H 0.000000 7 H 2.927159 0.000000 8 H 2.338672 1.753592 0.000000 9 H 4.177437 2.518986 2.507010 0.000000 10 H 2.507001 4.190433 4.177443 4.774473 0.000000 11 C 3.323263 3.456328 2.812504 2.183152 3.341298 12 H 4.245445 4.303447 3.472815 2.507847 4.296966 13 C 2.812492 3.885075 3.323279 3.341298 2.183150 14 H 3.472803 4.950661 4.245463 4.296966 2.507844 15 O 4.389435 2.879603 4.389439 4.010913 4.010897 16 C 3.954716 3.462295 4.583889 4.390234 2.882104 17 O 4.353526 4.349976 5.424229 5.538107 3.049204 18 C 4.583888 2.567481 3.954729 2.882123 4.390221 19 O 5.424233 2.899621 4.353542 3.049224 5.538095 20 C 3.567678 3.403667 4.041651 3.524108 2.248646 21 H 4.384662 4.480895 5.001880 4.262373 2.517990 22 C 4.041643 2.821834 3.567692 2.248662 3.524096 23 H 5.001868 3.776219 4.384676 2.518004 4.262358 11 12 13 14 15 11 C 0.000000 12 H 1.087230 0.000000 13 C 1.340069 2.144567 0.000000 14 H 2.144567 2.549942 1.087230 0.000000 15 O 4.555882 5.505394 4.555875 5.505382 0.000000 16 C 4.231884 5.236790 3.851037 4.643957 1.396597 17 O 5.187119 6.215382 4.572454 5.216902 2.263083 18 C 3.851046 4.643971 4.231877 5.236779 1.396598 19 O 4.572464 5.216918 5.187114 6.215374 2.263083 20 C 2.893711 3.844441 2.511366 3.293524 2.387038 21 H 3.344795 4.134321 2.804985 3.282638 3.190357 22 C 2.511376 3.293538 2.893703 3.844430 2.387040 23 H 2.804991 3.282651 3.344782 4.134304 3.190362 16 17 18 19 20 16 C 0.000000 17 O 1.198246 0.000000 18 C 2.297116 3.423274 0.000000 19 O 3.423272 4.476484 1.198246 0.000000 20 C 1.522804 2.458972 2.421027 3.598589 0.000000 21 H 2.158966 2.799959 3.217389 4.350749 1.092913 22 C 2.421030 3.598592 1.522803 2.458971 1.542128 23 H 3.217396 4.350755 2.158967 2.799961 2.239344 21 22 23 21 H 0.000000 22 C 2.239343 0.000000 23 H 2.477226 1.092913 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2525601 0.9100391 0.6810917 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 830.1924486762 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= 7.60D-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= -0.000324 0.000000 0.000289 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.748897010 A.U. after 13 cycles NFock= 13 Conv=0.67D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.50D-01 9.73D-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= 6.87D-03 3.13D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.46D-05 1.31D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.24D-07 4.65D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.66D-10 1.68D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.77D-13 4.77D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.17D-16 1.46D-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 0.000727926 -0.000042167 -0.004961820 2 6 0.014887294 -0.003134551 -0.009286905 3 6 0.014890730 0.003135820 -0.009288826 4 6 0.000728239 0.000042435 -0.004962375 5 1 -0.000381337 0.000011588 0.000430389 6 1 -0.000510165 0.000088115 -0.001395873 7 1 -0.000381370 -0.000011532 0.000430490 8 1 -0.000510239 -0.000088151 -0.001396109 9 1 0.001017389 0.000266726 -0.000642076 10 1 0.001017153 -0.000266619 -0.000641957 11 6 0.003029290 0.000348657 -0.001539440 12 1 -0.001015013 -0.000194178 0.002337079 13 6 0.003028420 -0.000348436 -0.001539259 14 1 -0.001015126 0.000194187 0.002337090 15 8 0.002205100 -0.000000255 -0.008297577 16 6 -0.005221205 0.000481853 0.004833015 17 8 0.000865185 -0.001002786 -0.002256129 18 6 -0.005221589 -0.000482109 0.004833794 19 8 0.000865376 0.001002548 -0.002256227 20 6 -0.014023032 0.001676930 0.015771444 21 1 -0.000478941 -0.000890256 0.000858981 22 6 -0.014025094 -0.001677937 0.015773150 23 1 -0.000478990 0.000890119 0.000859141 ------------------------------------------------------------------- Cartesian Forces: Max 0.015773150 RMS 0.005135166 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 = 0.000006253 at pt 28 Maximum DWI gradient std dev = 0.005288272 at pt 72 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27923 NET REACTION COORDINATE UP TO THIS POINT = 4.46959 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090031 0.776450 1.416387 2 6 0 -1.191886 1.292559 -0.052124 3 6 0 -1.191913 -1.292548 -0.052119 4 6 0 -1.090043 -0.776441 1.416391 5 1 0 -0.183467 1.174800 1.884780 6 1 0 -1.934272 1.169974 1.990936 7 1 0 -0.183481 -1.174803 1.884777 8 1 0 -1.934286 -1.169949 1.990948 9 1 0 -1.208438 -2.384868 -0.074324 10 1 0 -1.208396 2.384880 -0.074325 11 6 0 -2.395477 -0.669627 -0.721917 12 1 0 -3.144830 -1.278123 -1.222205 13 6 0 -2.395461 0.669659 -0.721922 14 1 0 -3.144798 1.278169 -1.222215 15 8 0 1.975432 -0.000012 0.363699 16 6 0 1.375616 1.148944 -0.153962 17 8 0 1.823109 2.237483 0.070088 18 6 0 1.375603 -1.148960 -0.153969 19 8 0 1.823086 -2.237503 0.070074 20 6 0 0.091700 0.772168 -0.883189 21 1 0 0.083471 1.228476 -1.876608 22 6 0 0.091689 -0.772168 -0.883190 23 1 0 0.083449 -1.228474 -1.876610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559893 0.000000 3 C 2.539221 2.585106 0.000000 4 C 1.552891 2.539225 1.559893 0.000000 5 H 1.095414 2.186863 3.294897 2.201955 0.000000 6 H 1.094400 2.177213 3.284689 2.198034 1.754027 7 H 2.201956 3.294895 2.186862 1.095414 2.349602 8 H 2.198035 3.284699 2.177216 1.094400 2.928223 9 H 3.497167 3.677531 1.092671 2.196198 4.190452 10 H 2.196196 1.092671 3.677531 3.497168 2.520489 11 C 2.892694 2.397380 1.511696 2.507574 3.884555 12 H 3.925001 3.433873 2.276662 3.381718 4.943668 13 C 2.507572 1.511696 2.397378 2.892698 3.455862 14 H 3.381717 2.276661 3.433871 3.925007 4.293435 15 O 3.332883 3.446092 3.446104 3.332888 2.890453 16 C 2.946891 2.573532 3.544497 3.500370 2.566686 17 O 3.526120 3.161963 4.643965 4.402581 2.906673 18 C 3.500368 3.544487 2.573545 2.946899 3.462233 19 O 4.402582 4.643956 3.161976 3.526131 4.354678 20 C 2.585451 1.615261 2.569317 3.013763 2.810601 21 H 3.524947 2.226967 3.363172 4.029971 3.771229 22 C 3.013758 2.569305 1.615273 2.585456 3.395298 23 H 4.029964 3.363158 2.226976 3.524950 4.471579 6 7 8 9 10 6 H 0.000000 7 H 2.928228 0.000000 8 H 2.339923 1.754028 0.000000 9 H 4.174810 2.520490 2.503644 0.000000 10 H 2.503636 4.190450 4.174815 4.769748 0.000000 11 C 3.310047 3.455862 2.796901 2.184145 3.340442 12 H 4.216977 4.293436 3.435326 2.508412 4.299417 13 C 2.796892 3.884556 3.310061 3.340441 2.184144 14 H 3.435318 4.943669 4.216994 4.299417 2.508408 15 O 4.393468 2.890453 4.393472 4.002054 4.002042 16 C 3.944159 3.462230 4.575299 4.378528 2.865484 17 O 4.352831 4.354675 5.423865 5.529671 3.038520 18 C 4.575298 2.566690 3.944170 2.865499 4.378518 19 O 5.423869 2.906681 4.352847 3.038537 5.529662 20 C 3.538842 3.395298 4.017101 3.508774 2.223814 21 H 4.362637 4.471580 4.978129 4.239518 2.500882 22 C 4.017093 2.810600 3.538852 2.223825 3.508765 23 H 4.978118 3.771228 4.362646 2.500891 4.239507 11 12 13 14 15 11 C 0.000000 12 H 1.087237 0.000000 13 C 1.339287 2.146087 0.000000 14 H 2.146087 2.556292 1.087237 0.000000 15 O 4.553219 5.510512 4.553212 5.510502 0.000000 16 C 4.225035 5.240823 3.843607 4.646721 1.395655 17 O 5.184113 6.221729 4.569648 5.222110 2.261812 18 C 3.843615 4.646733 4.225029 5.240814 1.395656 19 O 4.569657 5.222125 5.184110 6.221724 2.261812 20 C 2.879381 3.846264 2.494491 3.293311 2.387349 21 H 3.328857 4.139227 2.791178 3.294301 3.179257 22 C 2.494498 3.293322 2.879372 3.846254 2.387352 23 H 2.791183 3.294312 3.328845 4.139212 3.179262 16 17 18 19 20 16 C 0.000000 17 O 1.198067 0.000000 18 C 2.297904 3.423223 0.000000 19 O 3.423222 4.474986 1.198067 0.000000 20 C 1.523868 2.460419 2.422994 3.600629 0.000000 21 H 2.154872 2.798939 3.207692 4.339222 1.093237 22 C 2.422997 3.600632 1.523867 2.460419 1.544335 23 H 3.207699 4.339229 2.154873 2.798939 2.233724 21 22 23 21 H 0.000000 22 C 2.233724 0.000000 23 H 2.456950 1.093237 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2577371 0.9143098 0.6824345 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 831.8078107022 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= -0.000351 0.000000 0.000331 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.752008315 A.U. after 13 cycles NFock= 13 Conv=0.71D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.50D-01 1.01D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 6.93D-03 3.17D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.28D-05 1.27D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.20D-07 4.19D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.67D-10 1.55D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.78D-13 4.46D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197225 0.000061186 -0.004354099 2 6 0.008978486 -0.001250403 -0.005810935 3 6 0.008981046 0.001251488 -0.005812275 4 6 0.000197563 -0.000060882 -0.004354694 5 1 -0.000340303 0.000027438 0.000261391 6 1 -0.000391617 -0.000000336 -0.001059135 7 1 -0.000340338 -0.000027391 0.000261468 8 1 -0.000391666 0.000000305 -0.001059366 9 1 0.000732582 0.000116873 -0.000491212 10 1 0.000732383 -0.000116781 -0.000491119 11 6 0.002697705 0.000048969 -0.000975728 12 1 -0.000673465 -0.000038902 0.001954495 13 6 0.002696719 -0.000048769 -0.000975436 14 1 -0.000673606 0.000038881 0.001954528 15 8 0.002477835 -0.000000252 -0.007507912 16 6 -0.004218145 0.000266519 0.004259792 17 8 0.000453638 -0.000824608 -0.002030316 18 6 -0.004218504 -0.000266829 0.004260551 19 8 0.000453817 0.000824303 -0.002030368 20 6 -0.008397015 0.000276669 0.011331336 21 1 -0.000278098 -0.000700049 0.000668219 22 6 -0.008398121 -0.000277351 0.011332473 23 1 -0.000278121 0.000699922 0.000668342 ------------------------------------------------------------------- Cartesian Forces: Max 0.011332473 RMS 0.003497551 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 = 0.000005681 at pt 28 Maximum DWI gradient std dev = 0.008776463 at pt 73 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27898 NET REACTION COORDINATE UP TO THIS POINT = 4.74857 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090401 0.776613 1.409719 2 6 0 -1.180962 1.291765 -0.059508 3 6 0 -1.180986 -1.291753 -0.059505 4 6 0 -1.090413 -0.776603 1.409722 5 1 0 -0.189368 1.175566 1.888551 6 1 0 -1.941617 1.169302 1.974072 7 1 0 -0.189383 -1.175568 1.888549 8 1 0 -1.941631 -1.169278 1.974080 9 1 0 -1.197269 -2.384111 -0.082293 10 1 0 -1.197231 2.384124 -0.082292 11 6 0 -2.391185 -0.669396 -0.722797 12 1 0 -3.159335 -1.280429 -1.190493 13 6 0 -2.391170 0.669428 -0.722802 14 1 0 -3.159307 1.280475 -1.190502 15 8 0 1.979097 -0.000012 0.354760 16 6 0 1.369672 1.149147 -0.147452 17 8 0 1.823398 2.236672 0.067739 18 6 0 1.369658 -1.149163 -0.147458 19 8 0 1.823376 -2.236693 0.067725 20 6 0 0.081603 0.771993 -0.867449 21 1 0 0.080617 1.217166 -1.866166 22 6 0 0.081590 -0.771994 -0.867450 23 1 0 0.080595 -1.217166 -1.866167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559555 0.000000 3 C 2.538693 2.583518 0.000000 4 C 1.553215 2.538697 1.559555 0.000000 5 H 1.095583 2.188994 3.296345 2.202753 0.000000 6 H 1.094197 2.174635 3.281887 2.197631 1.754345 7 H 2.202753 3.296345 2.188993 1.095583 2.351134 8 H 2.197632 3.281894 2.174638 1.094197 2.928486 9 H 3.496812 3.675983 1.092717 2.195816 4.191824 10 H 2.195815 1.092717 3.675983 3.496814 2.522027 11 C 2.886279 2.398070 1.513891 2.500227 3.882141 12 H 3.908070 3.436462 2.278843 3.360863 4.932862 13 C 2.500227 1.513891 2.398069 2.886283 3.453008 14 H 3.360863 2.278842 3.436461 3.908076 4.279264 15 O 3.337350 3.438936 3.438944 3.337353 2.904607 16 C 2.935220 2.556131 3.531512 3.490747 2.564490 17 O 3.524614 3.152019 4.635978 4.401254 2.914194 18 C 3.490745 3.531505 2.556140 2.935227 3.461251 19 O 4.401256 4.635974 3.152029 3.524625 4.360053 20 C 2.561076 1.586506 2.550676 2.992871 2.798541 21 H 3.506678 2.204804 3.339212 4.009721 3.764641 22 C 2.992865 2.550668 1.586512 2.561078 3.385550 23 H 4.009715 3.339203 2.204807 3.506679 4.460488 6 7 8 9 10 6 H 0.000000 7 H 2.928489 0.000000 8 H 2.338579 1.754345 0.000000 9 H 4.172460 2.522028 2.501712 0.000000 10 H 2.501706 4.191823 4.172464 4.768234 0.000000 11 C 3.294847 3.453009 2.779411 2.185390 3.340621 12 H 4.183120 4.279265 3.392592 2.509168 4.301966 13 C 2.779406 3.882142 3.294858 3.340621 2.185389 14 H 3.392588 4.932864 4.183133 4.301966 2.509165 15 O 4.400166 2.904608 4.400169 3.995528 3.995520 16 C 3.932670 3.461250 4.565163 4.367761 2.849281 17 O 4.353012 4.360048 5.423105 5.522552 3.027945 18 C 4.565162 2.564495 3.932679 2.849291 4.367754 19 O 5.423110 2.914204 4.353027 3.027959 5.522546 20 C 3.510771 3.385551 3.992029 3.494707 2.202465 21 H 4.340408 4.460489 4.952988 4.217154 2.485335 22 C 3.992022 2.798540 3.510776 2.202470 3.494701 23 H 4.952979 3.764640 4.340413 2.485338 4.217147 11 12 13 14 15 11 C 0.000000 12 H 1.087270 0.000000 13 C 1.338823 2.147267 0.000000 14 H 2.147267 2.560904 1.087270 0.000000 15 O 4.550667 5.516408 4.550662 5.516401 0.000000 16 C 4.216890 5.244299 3.834721 4.649392 1.394339 17 O 5.180047 6.227421 4.565500 5.227316 2.260394 18 C 3.834727 4.649401 4.216885 5.244292 1.394341 19 O 4.565509 5.227328 5.180045 6.227418 2.260394 20 C 2.865869 3.849736 2.479122 3.296424 2.385429 21 H 3.313036 4.146300 2.777954 3.310232 3.165164 22 C 2.479126 3.296431 2.865862 3.849728 2.385432 23 H 2.777956 3.310239 3.313026 4.146287 3.165169 16 17 18 19 20 16 C 0.000000 17 O 1.197868 0.000000 18 C 2.298309 3.422874 0.000000 19 O 3.422873 4.473365 1.197867 0.000000 20 C 1.523077 2.460430 2.422460 3.600072 0.000000 21 H 2.149481 2.795831 3.196106 4.325077 1.093442 22 C 2.422464 3.600076 1.523077 2.460430 1.543987 23 H 3.196113 4.325084 2.149481 2.795829 2.225801 21 22 23 21 H 0.000000 22 C 2.225802 0.000000 23 H 2.434332 1.093442 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2633833 0.9186861 0.6836000 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 833.5118668878 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= 7.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000390 0.000000 0.000398 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.753964017 A.U. after 13 cycles NFock= 13 Conv=0.59D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.49D-01 1.04D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 7.02D-03 3.21D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.11D-05 1.24D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.21D-07 4.28D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.68D-10 1.40D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.78D-13 4.20D-08. 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 -0.000549692 0.000142903 -0.003046923 2 6 0.003406981 0.000320259 -0.002547825 3 6 0.003408337 -0.000319589 -0.002548442 4 6 -0.000549422 -0.000142580 -0.003047399 5 1 -0.000271387 0.000020297 0.000089885 6 1 -0.000252760 -0.000061162 -0.000604772 7 1 -0.000271418 -0.000020260 0.000089923 8 1 -0.000252776 0.000061150 -0.000604941 9 1 0.000362923 -0.000012425 -0.000282082 10 1 0.000362803 0.000012483 -0.000282038 11 6 0.001669165 -0.000189794 -0.000374691 12 1 -0.000259004 0.000156833 0.001348549 13 6 0.001668258 0.000189935 -0.000374305 14 1 -0.000259136 -0.000156879 0.001348612 15 8 0.002872730 -0.000000219 -0.005916755 16 6 -0.002432325 0.000051344 0.003084805 17 8 -0.000009903 -0.000452597 -0.001487263 18 6 -0.002432500 -0.000051641 0.003085380 19 8 -0.000009795 0.000452244 -0.001487231 20 6 -0.003084125 -0.000466620 0.006356733 21 1 -0.000016398 -0.000428462 0.000421802 22 6 -0.003084181 0.000466392 0.006357124 23 1 -0.000016375 0.000428388 0.000421855 ------------------------------------------------------------------- Cartesian Forces: Max 0.006357124 RMS 0.001891241 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 = 0.000003790 at pt 27 Maximum DWI gradient std dev = 0.017878718 at pt 49 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27806 NET REACTION COORDINATE UP TO THIS POINT = 5.02663 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094266 0.777097 1.401974 2 6 0 -1.175146 1.293898 -0.064995 3 6 0 -1.175166 -1.293884 -0.064994 4 6 0 -1.094278 -0.777086 1.401976 5 1 0 -0.198404 1.176202 1.890650 6 1 0 -1.951479 1.167080 1.958741 7 1 0 -0.198419 -1.176202 1.890650 8 1 0 -1.951495 -1.167056 1.958745 9 1 0 -1.189912 -2.386218 -0.089649 10 1 0 -1.189877 2.386232 -0.089648 11 6 0 -2.387199 -0.669350 -0.722609 12 1 0 -3.174824 -1.280195 -1.156785 13 6 0 -2.387187 0.669383 -0.722612 14 1 0 -3.174801 1.280240 -1.156790 15 8 0 1.988674 -0.000013 0.341292 16 6 0 1.365082 1.148938 -0.139501 17 8 0 1.822963 2.236481 0.065040 18 6 0 1.365068 -1.148956 -0.139506 19 8 0 1.822941 -2.236503 0.065026 20 6 0 0.076425 0.770752 -0.851830 21 1 0 0.084157 1.206296 -1.854916 22 6 0 0.076413 -0.770753 -0.851830 23 1 0 0.084136 -1.206298 -1.854916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557442 0.000000 3 C 2.539193 2.587782 0.000000 4 C 1.554183 2.539196 1.557441 0.000000 5 H 1.095745 2.189161 3.298474 2.203798 0.000000 6 H 1.094024 2.171240 3.279406 2.196488 1.754421 7 H 2.203798 3.298475 2.189160 1.095746 2.352404 8 H 2.196489 3.279411 2.171241 1.094024 2.927254 9 H 3.498664 3.680228 1.092711 2.196223 4.194699 10 H 2.196223 1.092711 3.680228 3.498665 2.523643 11 C 2.877106 2.399140 1.513779 2.489400 3.876340 12 H 3.886955 3.437539 2.278339 3.336023 4.917298 13 C 2.489400 1.513778 2.399140 2.877109 3.446270 14 H 3.336024 2.278339 3.437539 3.886959 4.261063 15 O 3.351636 3.442242 3.442245 3.351638 2.926995 16 C 2.926228 2.545451 3.525023 3.483413 2.562566 17 O 3.525256 3.145478 4.633483 4.402190 2.922836 18 C 3.483413 3.525021 2.545456 2.926232 3.460106 19 O 4.402195 4.633483 3.145486 3.525266 4.366382 20 C 2.539723 1.568190 2.539353 2.974220 2.785879 21 H 3.490019 2.190282 3.322742 3.991222 3.756330 22 C 2.974217 2.539349 1.568192 2.539724 3.374515 23 H 3.991218 3.322738 2.190282 3.490018 4.448078 6 7 8 9 10 6 H 0.000000 7 H 2.927256 0.000000 8 H 2.334136 1.754421 0.000000 9 H 4.171547 2.523644 2.502455 0.000000 10 H 2.502452 4.194700 4.171550 4.772450 0.000000 11 C 3.279019 3.446270 2.761740 2.186726 3.342275 12 H 4.146351 4.261063 3.349009 2.510367 4.303660 13 C 2.761738 3.876342 3.279025 3.342275 2.186725 14 H 3.349009 4.917301 4.146359 4.303660 2.510366 15 O 4.416226 2.926996 4.416228 3.997886 3.997881 16 C 3.924605 3.460105 4.556988 4.362087 2.839224 17 O 4.356161 4.366377 5.423718 5.520027 3.020523 18 C 4.556989 2.562571 3.924611 2.839230 4.362084 19 O 5.423724 2.922848 4.356174 3.020534 5.520025 20 C 3.488378 3.374517 3.970754 3.485826 2.189570 21 H 4.323116 4.448080 4.931601 4.200664 2.476203 22 C 3.970750 2.785878 3.488380 2.189572 3.485824 23 H 4.931595 3.756329 4.323117 2.476202 4.200661 11 12 13 14 15 11 C 0.000000 12 H 1.087195 0.000000 13 C 1.338733 2.147029 0.000000 14 H 2.147029 2.560436 1.087196 0.000000 15 O 4.552819 5.526736 4.552817 5.526733 0.000000 16 C 4.210202 5.248457 3.827468 4.654316 1.392881 17 O 5.175878 6.231994 4.560873 5.233060 2.259576 18 C 3.827472 4.654321 4.210200 5.248454 1.392882 19 O 4.560880 5.233069 5.175880 6.231994 2.259575 20 C 2.856578 3.856164 2.469081 3.305004 2.382082 21 H 3.302691 4.158243 2.770908 3.333715 3.147332 22 C 2.469082 3.305007 2.856574 3.856160 2.382083 23 H 2.770908 3.333717 3.302685 4.158236 3.147335 16 17 18 19 20 16 C 0.000000 17 O 1.197599 0.000000 18 C 2.297894 3.422381 0.000000 19 O 3.422380 4.472985 1.197599 0.000000 20 C 1.520221 2.457521 2.419356 3.596461 0.000000 21 H 2.141660 2.787645 3.182857 4.308413 1.093591 22 C 2.419358 3.596463 1.520222 2.457521 1.541505 23 H 3.182861 4.308420 2.141659 2.787642 2.216972 21 22 23 21 H 0.000000 22 C 2.216972 0.000000 23 H 2.412594 1.093591 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2687155 0.9217345 0.6836856 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 834.8567934352 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= 7.12D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000470 0.000000 0.000468 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.754883865 A.U. after 13 cycles NFock= 13 Conv=0.58D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.49D-01 1.07D-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= 7.12D-03 3.24D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.03D-05 1.24D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.23D-07 4.32D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.70D-10 1.62D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.79D-13 4.00D-08. 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 -0.001164631 0.000121594 -0.001039580 2 6 0.000122767 0.000606099 -0.000527740 3 6 0.000123198 -0.000605882 -0.000527931 4 6 -0.001164503 -0.000121316 -0.001039787 5 1 -0.000181402 -0.000009929 0.000007089 6 1 -0.000140177 -0.000034808 -0.000177562 7 1 -0.000181418 0.000009960 0.000007091 8 1 -0.000140168 0.000034816 -0.000177627 9 1 0.000050744 -0.000040465 -0.000082141 10 1 0.000050703 0.000040484 -0.000082135 11 6 0.000057520 -0.000264202 -0.000051627 12 1 0.000109754 0.000251153 0.000558739 13 6 0.000057015 0.000264243 -0.000051283 14 1 0.000109705 -0.000251214 0.000558817 15 8 0.003107131 -0.000000127 -0.003586459 16 6 -0.000157371 -0.000004879 0.001250179 17 8 -0.000225720 0.000116164 -0.000456877 18 6 -0.000157302 0.000004706 0.001250357 19 8 -0.000225749 -0.000116440 -0.000456746 20 6 -0.000130741 -0.000261939 0.002126841 21 1 0.000105520 -0.000137129 0.000185812 22 6 -0.000130430 0.000261986 0.002126762 23 1 0.000105557 0.000137125 0.000185808 ------------------------------------------------------------------- Cartesian Forces: Max 0.003586459 RMS 0.000788788 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 = 0.000000821 at pt 31 Maximum DWI gradient std dev = 0.045466269 at pt 37 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27245 NET REACTION COORDINATE UP TO THIS POINT = 5.29909 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104798 0.777567 1.398838 2 6 0 -1.176377 1.296122 -0.066597 3 6 0 -1.176394 -1.296107 -0.066597 4 6 0 -1.104809 -0.777554 1.398838 5 1 0 -0.212018 1.175820 1.894092 6 1 0 -1.965627 1.166201 1.950832 7 1 0 -0.212034 -1.175819 1.894092 8 1 0 -1.965642 -1.166177 1.950833 9 1 0 -1.190633 -2.388409 -0.092509 10 1 0 -1.190600 2.388425 -0.092508 11 6 0 -2.387834 -0.669404 -0.722540 12 1 0 -3.184068 -1.278737 -1.141538 13 6 0 -2.387825 0.669436 -0.722540 14 1 0 -3.184050 1.278781 -1.141540 15 8 0 2.008323 -0.000013 0.322378 16 6 0 1.367598 1.149022 -0.135268 17 8 0 1.822479 2.238362 0.065502 18 6 0 1.367585 -1.149040 -0.135273 19 8 0 1.822457 -2.238385 0.065489 20 6 0 0.076504 0.769982 -0.840818 21 1 0 0.090360 1.200881 -1.846014 22 6 0 0.076493 -0.769983 -0.840818 23 1 0 0.090342 -1.200881 -1.846015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556125 0.000000 3 C 2.540226 2.592228 0.000000 4 C 1.555121 2.540227 1.556124 0.000000 5 H 1.095873 2.188324 3.299204 2.204092 0.000000 6 H 1.093965 2.170211 3.279614 2.196335 1.754553 7 H 2.204092 3.299204 2.188324 1.095873 2.351639 8 H 2.196336 3.279616 2.170211 1.093965 2.926323 9 H 3.500698 3.684650 1.092703 2.196893 4.196189 10 H 2.196893 1.092703 3.684650 3.500699 2.524799 11 C 2.870566 2.400246 1.513474 2.481551 3.871148 12 H 3.873663 3.437473 2.277401 3.320846 4.906423 13 C 2.481551 1.513474 2.400246 2.870567 3.440541 14 H 3.320846 2.277400 3.437474 3.873664 4.249545 15 O 3.384513 3.460286 3.460287 3.384513 2.963577 16 C 2.933293 2.549149 3.529202 3.489695 2.571811 17 O 3.532798 3.146172 4.637150 4.409370 2.934606 18 C 3.489698 3.529203 2.549152 2.933297 3.466763 19 O 4.409377 4.637152 3.146179 3.532807 4.374891 20 C 2.532112 1.563953 2.537301 2.967563 2.779871 21 H 3.483772 2.186325 3.317520 3.983930 3.752393 22 C 2.967562 2.537300 1.563954 2.532113 3.368847 23 H 3.983929 3.317518 2.186325 3.483772 4.441681 6 7 8 9 10 6 H 0.000000 7 H 2.926323 0.000000 8 H 2.332378 1.754553 0.000000 9 H 4.172663 2.524799 2.503944 0.000000 10 H 2.503944 4.196189 4.172664 4.776834 0.000000 11 C 3.270263 3.440541 2.751718 2.187512 3.343744 12 H 4.126146 4.249545 3.325656 2.511099 4.303772 13 C 2.751717 3.871149 3.270265 3.343744 2.187512 14 H 3.325656 4.906424 4.126148 4.303773 2.511099 15 O 4.450191 2.963577 4.450191 4.013712 4.013711 16 C 3.932238 3.466760 4.563162 4.365752 2.842943 17 O 4.365059 4.374884 5.430950 5.523660 3.020949 18 C 4.563165 2.571815 3.932243 2.842946 4.365752 19 O 5.430958 2.934618 4.365070 3.020956 5.523662 20 C 3.481465 3.368846 3.963885 3.484399 2.187436 21 H 4.317908 4.441681 4.924038 4.195083 2.475056 22 C 3.963884 2.779871 3.481465 2.187436 3.484399 23 H 4.924037 3.752393 4.317908 2.475056 4.195082 11 12 13 14 15 11 C 0.000000 12 H 1.086663 0.000000 13 C 1.338839 2.145913 0.000000 14 H 2.145913 2.557518 1.086663 0.000000 15 O 4.567947 5.544287 4.567946 5.544286 0.000000 16 C 4.213648 5.255878 3.831199 4.663359 1.392929 17 O 5.177146 6.236381 4.561710 5.238614 2.260718 18 C 3.831201 4.663361 4.213649 5.255879 1.392929 19 O 4.561714 5.238619 5.177150 6.236383 2.260718 20 C 2.856358 3.862514 2.469213 3.313686 2.382823 21 H 3.301758 4.167334 2.772368 3.350241 3.134111 22 C 2.469213 3.313687 2.856357 3.862513 2.382824 23 H 2.772368 3.350241 3.301756 4.167331 3.134113 16 17 18 19 20 16 C 0.000000 17 O 1.197450 0.000000 18 C 2.298061 3.423701 0.000000 19 O 3.423700 4.476746 1.197450 0.000000 20 C 1.519340 2.454788 2.418125 3.594443 0.000000 21 H 2.135574 2.780377 3.174911 4.299134 1.093748 22 C 2.418126 3.594444 1.519341 2.454788 1.539966 23 H 3.174914 4.299138 2.135573 2.780375 2.212446 21 22 23 21 H 0.000000 22 C 2.212446 0.000000 23 H 2.401762 1.093748 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2706594 0.9196281 0.6812585 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 834.6742962281 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= 7.17D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000627 0.000000 0.000346 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.755259164 A.U. after 13 cycles NFock= 13 Conv=0.42D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.50D-01 1.08D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 7.16D-03 3.25D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.05D-05 1.25D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.24D-07 4.30D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.71D-10 1.78D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.80D-13 3.92D-08. 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 -0.000999526 0.000030027 0.000020752 2 6 -0.000233169 0.000075502 0.000050593 3 6 -0.000233029 -0.000075455 0.000050516 4 6 -0.000999463 -0.000029917 0.000020688 5 1 -0.000119028 -0.000008917 0.000030931 6 1 -0.000099498 -0.000002362 -0.000040357 7 1 -0.000119028 0.000008931 0.000030926 8 1 -0.000099488 0.000002365 -0.000040371 9 1 -0.000017974 -0.000004500 -0.000001668 10 1 -0.000017989 0.000004503 -0.000001668 11 6 -0.000206998 -0.000051253 -0.000145790 12 1 0.000029761 0.000049426 0.000064458 13 6 -0.000207137 0.000051221 -0.000145669 14 1 0.000029760 -0.000049457 0.000064492 15 8 0.002151006 -0.000000042 -0.002462322 16 6 0.000489471 0.000028792 0.000165653 17 8 -0.000002564 0.000210719 0.000307055 18 6 0.000489495 -0.000028834 0.000165641 19 8 -0.000002666 -0.000210808 0.000307155 20 6 0.000058745 -0.000040940 0.000713808 21 1 0.000025242 -0.000028418 0.000065724 22 6 0.000058825 0.000040986 0.000713734 23 1 0.000025251 0.000028430 0.000065718 ------------------------------------------------------------------- Cartesian Forces: Max 0.002462322 RMS 0.000464262 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 = 0.000000166 at pt 34 Maximum DWI gradient std dev = 0.033252806 at pt 33 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26762 NET REACTION COORDINATE UP TO THIS POINT = 5.56670 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116328 0.777673 1.400325 2 6 0 -1.179127 1.296495 -0.065056 3 6 0 -1.179143 -1.296479 -0.065056 4 6 0 -1.116338 -0.777659 1.400325 5 1 0 -0.225996 1.175586 1.900459 6 1 0 -1.980192 1.166392 1.947534 7 1 0 -0.226010 -1.175584 1.900458 8 1 0 -1.980207 -1.166368 1.947533 9 1 0 -1.193516 -2.388776 -0.091207 10 1 0 -1.193485 2.388792 -0.091206 11 6 0 -2.388897 -0.669420 -0.724769 12 1 0 -3.185483 -1.278578 -1.143040 13 6 0 -2.388889 0.669451 -0.724769 14 1 0 -3.185467 1.278620 -1.143039 15 8 0 2.027554 -0.000014 0.300424 16 6 0 1.372236 1.149566 -0.135286 17 8 0 1.822876 2.239955 0.069652 18 6 0 1.372223 -1.149584 -0.135290 19 8 0 1.822852 -2.239978 0.069640 20 6 0 0.076552 0.769828 -0.833275 21 1 0 0.091191 1.198375 -1.839647 22 6 0 0.076541 -0.769829 -0.833277 23 1 0 0.091173 -1.198374 -1.839649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555783 0.000000 3 C 2.540353 2.592974 0.000000 4 C 1.555332 2.540354 1.555783 0.000000 5 H 1.095975 2.187767 3.298916 2.204090 0.000000 6 H 1.093984 2.170057 3.279929 2.196592 1.754852 7 H 2.204089 3.298916 2.187767 1.095975 2.351170 8 H 2.196592 3.279929 2.170057 1.093984 2.926469 9 H 3.501004 3.685392 1.092705 2.196889 4.196130 10 H 2.196889 1.092705 3.685392 3.501004 2.524804 11 C 2.868716 2.400747 1.513912 2.479344 3.869627 12 H 3.870177 3.437807 2.277667 3.316773 4.903506 13 C 2.479344 1.513912 2.400747 2.868717 3.438909 14 H 3.316773 2.277667 3.437807 3.870178 4.246406 15 O 3.420318 3.478119 3.478118 3.420317 3.003437 16 C 2.947772 2.556555 3.535195 3.502185 2.588297 17 O 3.542298 3.149648 4.640757 4.417653 2.946627 18 C 3.502188 3.535197 2.556557 2.947775 3.479224 19 O 4.417660 4.640761 3.149652 3.542307 4.383578 20 C 2.532192 1.563415 2.537037 2.967604 2.780194 21 H 3.483176 2.184607 3.314697 3.982494 3.753601 22 C 2.967605 2.537037 1.563415 2.532192 3.368899 23 H 3.982494 3.314697 2.184607 3.483176 4.441249 6 7 8 9 10 6 H 0.000000 7 H 2.926469 0.000000 8 H 2.332760 1.754852 0.000000 9 H 4.173074 2.524804 2.503922 0.000000 10 H 2.503923 4.196130 4.173074 4.777568 0.000000 11 C 3.267789 3.438910 2.748670 2.187813 3.344110 12 H 4.120952 4.246406 3.319175 2.511339 4.303953 13 C 2.748669 3.869627 3.267790 3.344110 2.187813 14 H 3.319175 4.903506 4.120953 4.303953 2.511339 15 O 4.487260 3.003435 4.487259 4.029250 4.029251 16 C 3.946796 3.479219 4.576085 4.370915 2.849658 17 O 4.375192 4.383570 5.439936 5.527174 3.024312 18 C 4.576089 2.588300 3.946799 2.849660 4.370916 19 O 5.439944 2.946637 4.375200 3.024317 5.527176 20 C 3.481430 3.368897 3.963838 3.484325 2.187397 21 H 4.316757 4.441248 4.921934 4.192275 2.474779 22 C 3.963838 2.780194 3.481431 2.187397 3.484325 23 H 4.921933 3.753602 4.316757 2.474780 4.192274 11 12 13 14 15 11 C 0.000000 12 H 1.086542 0.000000 13 C 1.338871 2.145770 0.000000 14 H 2.145770 2.557198 1.086542 0.000000 15 O 4.583030 5.558244 4.583031 5.558244 0.000000 16 C 4.219280 5.261583 3.837195 4.669570 1.393132 17 O 5.180212 6.239740 4.564706 5.241973 2.261108 18 C 3.837196 4.669570 4.219281 5.261584 1.393132 19 O 4.564710 5.241976 5.180215 6.239742 2.261107 20 C 2.856860 3.864297 2.469867 3.315959 2.384186 21 H 3.298855 4.166191 2.770110 3.350848 3.124987 22 C 2.469867 3.315959 2.856860 3.864297 2.384186 23 H 2.770108 3.350847 3.298854 4.166189 3.124989 16 17 18 19 20 16 C 0.000000 17 O 1.197507 0.000000 18 C 2.299150 3.425502 0.000000 19 O 3.425501 4.479933 1.197507 0.000000 20 C 1.519931 2.454831 2.418696 3.594963 0.000000 21 H 2.132677 2.780116 3.171559 4.297244 1.093916 22 C 2.418697 3.594963 1.519931 2.454832 1.539657 23 H 3.171562 4.297247 2.132677 2.780115 2.210616 21 22 23 21 H 0.000000 22 C 2.210616 0.000000 23 H 2.396749 1.093916 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2707142 0.9158019 0.6786472 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 833.9703703805 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= -0.000634 0.000000 0.000211 Rot= 1.000000 0.000000 0.000107 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.755496193 A.U. after 13 cycles NFock= 13 Conv=0.44D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.50D-01 1.08D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 7.14D-03 3.24D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.08D-05 1.25D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.25D-07 4.41D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.71D-10 1.86D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.80D-13 4.07D-08. 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 -0.000659612 0.000009655 0.000143280 2 6 -0.000163427 0.000011134 0.000143840 3 6 -0.000163380 -0.000011126 0.000143815 4 6 -0.000659574 -0.000009638 0.000143261 5 1 -0.000079765 -0.000004759 0.000030116 6 1 -0.000062976 -0.000001125 -0.000018055 7 1 -0.000079759 0.000004763 0.000030113 8 1 -0.000062970 0.000001122 -0.000018057 9 1 -0.000014848 -0.000000769 0.000010797 10 1 -0.000014855 0.000000770 0.000010798 11 6 -0.000016616 -0.000001359 -0.000174711 12 1 0.000004151 -0.000000128 -0.000025331 13 6 -0.000016646 0.000001324 -0.000174689 14 1 0.000004146 0.000000123 -0.000025327 15 8 0.001312288 -0.000000013 -0.001921173 16 6 0.000331616 0.000027599 -0.000007959 17 8 0.000005503 0.000051009 0.000396347 18 6 0.000331607 -0.000027604 -0.000007965 19 8 0.000005405 -0.000051019 0.000396394 20 6 -0.000000574 -0.000015015 0.000430281 21 1 0.000000422 -0.000011111 0.000031987 22 6 -0.000000560 0.000015050 0.000430252 23 1 0.000000424 0.000011118 0.000031985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921173 RMS 0.000327932 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 = 0.000000027 at pt 103 Maximum DWI gradient std dev = 0.013413734 at pt 97 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27809 NET REACTION COORDINATE UP TO THIS POINT = 5.84480 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.127049 0.777695 1.402941 2 6 0 -1.181711 1.296683 -0.062487 3 6 0 -1.181727 -1.296668 -0.062488 4 6 0 -1.127058 -0.777681 1.402940 5 1 0 -0.239038 1.175500 1.907454 6 1 0 -1.993731 1.166621 1.945579 7 1 0 -0.239052 -1.175497 1.907452 8 1 0 -1.993745 -1.166598 1.945579 9 1 0 -1.196302 -2.388966 -0.088596 10 1 0 -1.196272 2.388982 -0.088595 11 6 0 -2.388709 -0.669428 -0.728056 12 1 0 -3.183577 -1.278545 -1.149679 13 6 0 -2.388701 0.669459 -0.728055 14 1 0 -3.183561 1.278586 -1.149679 15 8 0 2.045568 -0.000014 0.276303 16 6 0 1.376382 1.150056 -0.136401 17 8 0 1.822772 2.240925 0.075560 18 6 0 1.376368 -1.150074 -0.136406 19 8 0 1.822748 -2.240948 0.075549 20 6 0 0.076059 0.769826 -0.826427 21 1 0 0.090030 1.196308 -1.833875 22 6 0 0.076049 -0.769825 -0.826428 23 1 0 0.090013 -1.196306 -1.833877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555576 0.000000 3 C 2.540365 2.593351 0.000000 4 C 1.555376 2.540364 1.555576 0.000000 5 H 1.096059 2.187232 3.298628 2.204094 0.000000 6 H 1.094010 2.169937 3.280164 2.196791 1.755129 7 H 2.204094 3.298628 2.187232 1.096059 2.350998 8 H 2.196791 3.280165 2.169937 1.094010 2.926751 9 H 3.501031 3.685770 1.092707 2.196751 4.195949 10 H 2.196751 1.092707 3.685770 3.501031 2.524489 11 C 2.868292 2.401129 1.514337 2.478835 3.869206 12 H 3.869534 3.438205 2.278095 3.316021 4.902928 13 C 2.478835 1.514336 2.401129 2.868292 3.438464 14 H 3.316021 2.278095 3.438205 3.869535 4.245809 15 O 3.455379 3.494500 3.494499 3.455378 3.043339 16 C 2.962329 2.563357 3.540598 3.514677 2.605297 17 O 3.550271 3.152391 4.643343 4.424411 2.956692 18 C 3.514680 3.540600 2.563358 2.962331 3.492162 19 O 4.424418 4.643346 3.152394 3.550278 4.390781 20 C 2.533300 1.563063 2.536931 2.968559 2.781719 21 H 3.483316 2.182937 3.312115 3.981822 3.755830 22 C 2.968560 2.536932 1.563063 2.533301 3.370116 23 H 3.981822 3.312114 2.182936 3.483316 4.441993 6 7 8 9 10 6 H 0.000000 7 H 2.926751 0.000000 8 H 2.333219 1.755129 0.000000 9 H 4.173244 2.524489 2.503591 0.000000 10 H 2.503591 4.195948 4.173244 4.777947 0.000000 11 C 3.267324 3.438464 2.747999 2.188048 3.344351 12 H 4.120096 4.245810 3.317960 2.511611 4.304188 13 C 2.747998 3.869206 3.267325 3.344351 2.188048 14 H 3.317959 4.902929 4.120098 4.304188 2.511611 15 O 4.523656 3.043337 4.523654 4.043509 4.043511 16 C 3.961386 3.492157 4.589038 4.375575 2.855831 17 O 4.383697 4.390773 5.447383 5.529706 3.027127 18 C 4.589042 2.605300 3.961388 2.855832 4.375577 19 O 5.447390 2.956700 4.383703 3.027130 5.529708 20 C 3.482168 3.370114 3.964573 3.484431 2.187439 21 H 4.315926 4.441991 4.920336 4.189849 2.474479 22 C 3.964573 2.781719 3.482169 2.187439 3.484431 23 H 4.920336 3.755830 4.315926 2.474479 4.189848 11 12 13 14 15 11 C 0.000000 12 H 1.086556 0.000000 13 C 1.338887 2.145767 0.000000 14 H 2.145767 2.557131 1.086556 0.000000 15 O 4.595614 5.568844 4.595614 5.568845 0.000000 16 C 4.223326 5.264794 3.841468 4.672936 1.393124 17 O 5.181942 6.241106 4.566378 5.243155 2.260916 18 C 3.841468 4.672936 4.223327 5.264795 1.393124 19 O 4.566380 5.243156 5.181944 6.241108 2.260916 20 C 2.855908 3.863358 2.468763 3.314883 2.384876 21 H 3.293624 4.160472 2.764871 3.345339 3.115793 22 C 2.468763 3.314882 2.855908 3.863358 2.384876 23 H 2.764870 3.345337 3.293622 4.160469 3.115794 16 17 18 19 20 16 C 0.000000 17 O 1.197576 0.000000 18 C 2.300129 3.426817 0.000000 19 O 3.426817 4.481873 1.197576 0.000000 20 C 1.520378 2.455345 2.419286 3.595725 0.000000 21 H 2.130318 2.782007 3.168844 4.296853 1.094090 22 C 2.419286 3.595725 1.520378 2.455346 1.539651 23 H 3.168846 4.296855 2.130318 2.782005 2.209259 21 22 23 21 H 0.000000 22 C 2.209259 0.000000 23 H 2.392615 1.094090 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2704797 0.9123436 0.6765028 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 833.3306387756 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= -0.000566 0.000000 0.000166 Rot= 1.000000 0.000000 0.000122 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.755659912 A.U. after 13 cycles NFock= 13 Conv=0.48D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.50D-01 1.09D-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= 7.11D-03 3.23D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.08D-05 1.26D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.26D-07 4.63D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.70D-10 1.93D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.79D-13 4.41D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 395 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000373383 0.000006627 0.000103233 2 6 -0.000092398 0.000004867 0.000104148 3 6 -0.000092381 -0.000004867 0.000104136 4 6 -0.000373364 -0.000006633 0.000103225 5 1 -0.000048808 -0.000003488 0.000017707 6 1 -0.000033267 -0.000001537 -0.000010851 7 1 -0.000048804 0.000003489 0.000017705 8 1 -0.000033265 0.000001534 -0.000010850 9 1 -0.000008436 -0.000000392 0.000008141 10 1 -0.000008439 0.000000392 0.000008142 11 6 0.000022543 -0.000003533 -0.000125326 12 1 0.000011779 0.000001677 -0.000020687 13 6 0.000022536 0.000003517 -0.000125321 14 1 0.000011778 -0.000001679 -0.000020687 15 8 0.000711448 -0.000000005 -0.001318554 16 6 0.000220218 0.000025357 -0.000006913 17 8 -0.000054788 -0.000028427 0.000316070 18 6 0.000220210 -0.000025359 -0.000006911 19 8 -0.000054849 0.000028436 0.000316098 20 6 0.000000847 -0.000012253 0.000254685 21 1 -0.000000014 -0.000006521 0.000019068 22 6 0.000000850 0.000012273 0.000254674 23 1 -0.000000013 0.000006525 0.000019067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318554 RMS 0.000210663 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 = 0.000000065 at pt 59 Maximum DWI gradient std dev = 0.021362161 at pt 146 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27913 NET REACTION COORDINATE UP TO THIS POINT = 6.12393 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136397 0.777703 1.405457 2 6 0 -1.183863 1.296859 -0.059998 3 6 0 -1.183879 -1.296843 -0.060000 4 6 0 -1.136406 -0.777690 1.405456 5 1 0 -0.250498 1.175495 1.913816 6 1 0 -2.005574 1.166813 1.944006 7 1 0 -0.250511 -1.175492 1.913814 8 1 0 -2.005586 -1.166791 1.944005 9 1 0 -1.198639 -2.389142 -0.085998 10 1 0 -1.198610 2.389158 -0.085996 11 6 0 -2.388026 -0.669435 -0.731348 12 1 0 -3.180883 -1.278499 -1.156840 13 6 0 -2.388018 0.669466 -0.731347 14 1 0 -3.180867 1.278539 -1.156839 15 8 0 2.062747 -0.000014 0.250922 16 6 0 1.380025 1.150433 -0.137840 17 8 0 1.821502 2.241570 0.083175 18 6 0 1.380012 -1.150451 -0.137845 19 8 0 1.821476 -2.241594 0.083164 20 6 0 0.075522 0.769841 -0.820378 21 1 0 0.088633 1.194424 -1.828824 22 6 0 0.075512 -0.769840 -0.820380 23 1 0 0.088616 -1.194421 -1.828826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555421 0.000000 3 C 2.540386 2.593702 0.000000 4 C 1.555393 2.540386 1.555421 0.000000 5 H 1.096122 2.186742 3.298424 2.204131 0.000000 6 H 1.094033 2.169828 3.280370 2.196948 1.755357 7 H 2.204131 3.298423 2.186742 1.096122 2.350986 8 H 2.196948 3.280370 2.169828 1.094033 2.927037 9 H 3.501032 3.686122 1.092708 2.196608 4.195815 10 H 2.196608 1.092708 3.686122 3.501032 2.524112 11 C 2.868226 2.401464 1.514701 2.478750 3.869067 12 H 3.869529 3.438548 2.278469 3.316030 4.902873 13 C 2.478750 1.514701 2.401464 2.868226 3.438305 14 H 3.316030 2.278469 3.438548 3.869529 4.245775 15 O 3.488885 3.509847 3.509846 3.488883 3.081905 16 C 2.975412 2.569246 3.545254 3.525883 2.620788 17 O 3.555349 3.153601 4.644694 4.428722 2.963266 18 C 3.525886 3.545256 2.569246 2.975414 3.503983 19 O 4.428728 4.644697 3.153603 3.555354 4.395550 20 C 2.534394 1.562683 2.536819 2.969505 2.783283 21 H 3.483522 2.181394 3.309749 3.981271 3.758020 22 C 2.969506 2.536819 1.562683 2.534394 3.371415 23 H 3.981271 3.309748 2.181394 3.483522 4.442845 6 7 8 9 10 6 H 0.000000 7 H 2.927038 0.000000 8 H 2.333604 1.755357 0.000000 9 H 4.173353 2.524113 2.503242 0.000000 10 H 2.503242 4.195814 4.173354 4.778300 0.000000 11 C 3.267353 3.438305 2.747933 2.188266 3.344575 12 H 4.120212 4.245775 3.317988 2.511876 4.304395 13 C 2.747932 3.869067 3.267354 3.344575 2.188266 14 H 3.317987 4.902873 4.120214 4.304395 2.511876 15 O 4.558426 3.081901 4.558424 4.056857 4.056859 16 C 3.974498 3.503977 4.600649 4.379588 2.861204 17 O 4.389112 4.395541 5.452175 5.531127 3.028445 18 C 4.600653 2.620789 3.974499 2.861204 4.379590 19 O 5.452181 2.963272 4.389116 3.028446 5.531130 20 C 3.482867 3.371413 3.965271 3.484534 2.187445 21 H 4.315171 4.442843 4.918874 4.187655 2.474233 22 C 3.965271 2.783282 3.482868 2.187445 3.484534 23 H 4.918874 3.758021 4.315171 2.474234 4.187654 11 12 13 14 15 11 C 0.000000 12 H 1.086565 0.000000 13 C 1.338901 2.145750 0.000000 14 H 2.145750 2.557038 1.086565 0.000000 15 O 4.606773 5.577810 4.606773 5.577811 0.000000 16 C 4.226391 5.266873 3.844702 4.675095 1.393116 17 O 5.182425 6.241184 4.566729 5.242973 2.260760 18 C 3.844702 4.675094 4.226392 5.266874 1.393116 19 O 4.566730 5.242972 5.182426 6.241185 2.260760 20 C 2.854560 3.861745 2.467191 3.313012 2.385251 21 H 3.288200 4.154111 2.759317 3.338902 3.106308 22 C 2.467190 3.313012 2.854559 3.861744 2.385251 23 H 2.759316 3.338900 3.288198 4.154108 3.106309 16 17 18 19 20 16 C 0.000000 17 O 1.197635 0.000000 18 C 2.300884 3.427764 0.000000 19 O 3.427764 4.483163 1.197635 0.000000 20 C 1.520670 2.455777 2.419724 3.596315 0.000000 21 H 2.128158 2.784796 3.166308 4.297053 1.094260 22 C 2.419724 3.596315 1.520670 2.455777 1.539681 23 H 3.166309 4.297055 2.128158 2.784795 2.208046 21 22 23 21 H 0.000000 22 C 2.208045 0.000000 23 H 2.388845 1.094260 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2702611 0.9094558 0.6747616 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 832.7952902591 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 0.000136 Rot= 1.000000 0.000000 0.000121 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.755752720 A.U. after 13 cycles NFock= 13 Conv=0.48D-09 -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=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.50D-01 1.09D-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= 7.07D-03 3.22D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.11D-05 1.26D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.26D-07 4.85D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.70D-10 1.97D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.79D-13 4.71D-08. 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 -0.000142128 0.000005344 0.000040655 2 6 -0.000034633 0.000001120 0.000042626 3 6 -0.000034629 -0.000001122 0.000042617 4 6 -0.000142125 -0.000005354 0.000040649 5 1 -0.000023172 -0.000002601 0.000005533 6 1 -0.000010203 -0.000001590 -0.000006886 7 1 -0.000023170 0.000002599 0.000005532 8 1 -0.000010203 0.000001589 -0.000006886 9 1 -0.000003230 -0.000000079 0.000002913 10 1 -0.000003231 0.000000079 0.000002914 11 6 0.000014561 -0.000004047 -0.000051753 12 1 0.000008641 0.000002372 -0.000006612 13 6 0.000014560 0.000004046 -0.000051749 14 1 0.000008640 -0.000002372 -0.000006611 15 8 0.000210697 -0.000000003 -0.000688737 16 6 0.000141502 0.000031679 0.000018965 17 8 -0.000074184 -0.000091280 0.000184964 18 6 0.000141502 -0.000031685 0.000018971 19 8 -0.000074209 0.000091297 0.000184984 20 6 0.000014792 -0.000011655 0.000105726 21 1 0.000002714 -0.000003129 0.000008232 22 6 0.000014793 0.000011661 0.000105722 23 1 0.000002714 0.000003130 0.000008232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688737 RMS 0.000103435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 107 Maximum DWI gradient std dev = 0.044511861 at pt 296 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27902 NET REACTION COORDINATE UP TO THIS POINT = 6.40295 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -612.679335 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07642 -6.40295 2 -0.07632 -6.12393 3 -0.07616 -5.84480 4 -0.07592 -5.56670 5 -0.07554 -5.29909 6 -0.07463 -5.02663 7 -0.07267 -4.74857 8 -0.06956 -4.46959 9 -0.06539 -4.19036 10 -0.06036 -3.91106 11 -0.05467 -3.63172 12 -0.04855 -3.35237 13 -0.04221 -3.07301 14 -0.03584 -2.79364 15 -0.02961 -2.51428 16 -0.02369 -2.23492 17 -0.01822 -1.95555 18 -0.01334 -1.67618 19 -0.00914 -1.39682 20 -0.00572 -1.11746 21 -0.00312 -0.83810 22 -0.00133 -0.55875 23 -0.00032 -0.27942 24 0.00000 0.00000 25 -0.00028 0.27941 26 -0.00103 0.55873 27 -0.00214 0.83807 28 -0.00350 1.11741 29 -0.00503 1.39676 30 -0.00665 1.67611 31 -0.00830 1.95547 32 -0.00994 2.23482 33 -0.01155 2.51418 34 -0.01310 2.79354 35 -0.01458 3.07290 36 -0.01598 3.35226 37 -0.01728 3.63162 38 -0.01850 3.91099 39 -0.01963 4.19035 40 -0.02068 4.46971 41 -0.02164 4.74907 42 -0.02252 5.02843 43 -0.02332 5.30779 44 -0.02405 5.58715 45 -0.02472 5.86652 46 -0.02532 6.14588 47 -0.02587 6.42525 48 -0.02636 6.70462 49 -0.02680 6.98399 50 -0.02720 7.26336 51 -0.02755 7.54273 52 -0.02787 7.82210 53 -0.02815 8.10147 54 -0.02840 8.38084 55 -0.02862 8.66021 56 -0.02882 8.93957 57 -0.02900 9.21893 58 -0.02915 9.49827 59 -0.02929 9.77761 60 -0.02940 10.05692 61 -0.02951 10.33620 62 -0.02960 10.61545 63 -0.02968 10.89468 64 -0.02975 11.17390 65 -0.02982 11.45312 66 -0.02988 11.73235 67 -0.02994 12.01159 68 -0.03000 12.29084 69 -0.03005 12.57013 70 -0.03011 12.84941 71 -0.03016 13.12858 72 -0.03021 13.40720 73 -0.03026 13.68432 74 -0.03033 13.96137 75 -0.03042 14.23982 76 -0.03053 14.51889 77 -0.03068 14.79812 78 -0.03084 15.07738 79 -0.03101 15.35665 80 -0.03118 15.63589 81 -0.03135 15.91509 82 -0.03150 16.19419 83 -0.03164 16.47313 84 -0.03176 16.75196 85 -0.03187 17.03082 86 -0.03196 17.30983 87 -0.03203 17.58897 88 -0.03210 17.86820 89 -0.03216 18.14745 90 -0.03221 18.42671 91 -0.03226 18.70595 -------------------------------------------------------------------------- Total number of points: 90 Total number of gradient calculations: 91 Total number of Hessian calculations: 91 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136397 0.777703 1.405457 2 6 0 -1.183863 1.296859 -0.059998 3 6 0 -1.183879 -1.296843 -0.060000 4 6 0 -1.136406 -0.777690 1.405456 5 1 0 -0.250498 1.175495 1.913816 6 1 0 -2.005574 1.166813 1.944006 7 1 0 -0.250511 -1.175492 1.913814 8 1 0 -2.005586 -1.166791 1.944005 9 1 0 -1.198639 -2.389142 -0.085998 10 1 0 -1.198610 2.389158 -0.085996 11 6 0 -2.388026 -0.669435 -0.731348 12 1 0 -3.180883 -1.278499 -1.156840 13 6 0 -2.388018 0.669466 -0.731347 14 1 0 -3.180867 1.278539 -1.156839 15 8 0 2.062747 -0.000014 0.250922 16 6 0 1.380025 1.150433 -0.137840 17 8 0 1.821502 2.241570 0.083175 18 6 0 1.380012 -1.150451 -0.137845 19 8 0 1.821476 -2.241594 0.083164 20 6 0 0.075522 0.769841 -0.820378 21 1 0 0.088633 1.194424 -1.828824 22 6 0 0.075512 -0.769840 -0.820380 23 1 0 0.088616 -1.194421 -1.828826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555421 0.000000 3 C 2.540386 2.593702 0.000000 4 C 1.555393 2.540386 1.555421 0.000000 5 H 1.096122 2.186742 3.298424 2.204131 0.000000 6 H 1.094033 2.169828 3.280370 2.196948 1.755357 7 H 2.204131 3.298423 2.186742 1.096122 2.350986 8 H 2.196948 3.280370 2.169828 1.094033 2.927037 9 H 3.501032 3.686122 1.092708 2.196608 4.195815 10 H 2.196608 1.092708 3.686122 3.501032 2.524112 11 C 2.868226 2.401464 1.514701 2.478750 3.869067 12 H 3.869529 3.438548 2.278469 3.316030 4.902873 13 C 2.478750 1.514701 2.401464 2.868226 3.438305 14 H 3.316030 2.278469 3.438548 3.869529 4.245775 15 O 3.488885 3.509847 3.509846 3.488883 3.081905 16 C 2.975412 2.569246 3.545254 3.525883 2.620788 17 O 3.555349 3.153601 4.644694 4.428722 2.963266 18 C 3.525886 3.545256 2.569246 2.975414 3.503983 19 O 4.428728 4.644697 3.153603 3.555354 4.395550 20 C 2.534394 1.562683 2.536819 2.969505 2.783283 21 H 3.483522 2.181394 3.309749 3.981271 3.758020 22 C 2.969506 2.536819 1.562683 2.534394 3.371415 23 H 3.981271 3.309748 2.181394 3.483522 4.442845 6 7 8 9 10 6 H 0.000000 7 H 2.927038 0.000000 8 H 2.333604 1.755357 0.000000 9 H 4.173353 2.524113 2.503242 0.000000 10 H 2.503242 4.195814 4.173354 4.778300 0.000000 11 C 3.267353 3.438305 2.747933 2.188266 3.344575 12 H 4.120212 4.245775 3.317988 2.511876 4.304395 13 C 2.747932 3.869067 3.267354 3.344575 2.188266 14 H 3.317987 4.902873 4.120214 4.304395 2.511876 15 O 4.558426 3.081901 4.558424 4.056857 4.056859 16 C 3.974498 3.503977 4.600649 4.379588 2.861204 17 O 4.389112 4.395541 5.452175 5.531127 3.028445 18 C 4.600653 2.620789 3.974499 2.861204 4.379590 19 O 5.452181 2.963272 4.389116 3.028446 5.531130 20 C 3.482867 3.371413 3.965271 3.484534 2.187445 21 H 4.315171 4.442843 4.918874 4.187655 2.474233 22 C 3.965271 2.783282 3.482868 2.187445 3.484534 23 H 4.918874 3.758021 4.315171 2.474234 4.187654 11 12 13 14 15 11 C 0.000000 12 H 1.086565 0.000000 13 C 1.338901 2.145750 0.000000 14 H 2.145750 2.557038 1.086565 0.000000 15 O 4.606773 5.577810 4.606773 5.577811 0.000000 16 C 4.226391 5.266873 3.844702 4.675095 1.393116 17 O 5.182425 6.241184 4.566729 5.242973 2.260760 18 C 3.844702 4.675094 4.226392 5.266874 1.393116 19 O 4.566730 5.242972 5.182426 6.241185 2.260760 20 C 2.854560 3.861745 2.467191 3.313012 2.385251 21 H 3.288200 4.154111 2.759317 3.338902 3.106308 22 C 2.467190 3.313012 2.854559 3.861744 2.385251 23 H 2.759316 3.338900 3.288198 4.154108 3.106309 16 17 18 19 20 16 C 0.000000 17 O 1.197635 0.000000 18 C 2.300884 3.427764 0.000000 19 O 3.427764 4.483163 1.197635 0.000000 20 C 1.520670 2.455777 2.419724 3.596315 0.000000 21 H 2.128158 2.784796 3.166308 4.297053 1.094260 22 C 2.419724 3.596315 1.520670 2.455777 1.539681 23 H 3.166309 4.297055 2.128158 2.784795 2.208046 21 22 23 21 H 0.000000 22 C 2.208045 0.000000 23 H 2.388845 1.094260 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2702611 0.9094558 0.6747616 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22041 -19.16118 -19.16118 -10.33620 -10.33618 Alpha occ. eigenvalues -- -10.22812 -10.22792 -10.21959 -10.21956 -10.20137 Alpha occ. eigenvalues -- -10.20088 -10.20070 -10.20052 -1.13831 -1.07383 Alpha occ. eigenvalues -- -1.03465 -0.89392 -0.79624 -0.78120 -0.75897 Alpha occ. eigenvalues -- -0.68862 -0.63776 -0.63500 -0.60881 -0.56761 Alpha occ. eigenvalues -- -0.54148 -0.51274 -0.51268 -0.48319 -0.46814 Alpha occ. eigenvalues -- -0.45979 -0.44028 -0.43855 -0.42656 -0.42150 Alpha occ. eigenvalues -- -0.40768 -0.40642 -0.40224 -0.37946 -0.37758 Alpha occ. eigenvalues -- -0.33384 -0.33008 -0.33000 -0.32223 -0.30395 Alpha occ. eigenvalues -- -0.27702 -0.26440 Alpha virt. eigenvalues -- -0.03129 -0.00767 0.00157 0.06850 0.09681 Alpha virt. eigenvalues -- 0.10848 0.12216 0.12624 0.14251 0.14495 Alpha virt. eigenvalues -- 0.15691 0.16531 0.17161 0.17867 0.18643 Alpha virt. eigenvalues -- 0.18886 0.20837 0.21300 0.22482 0.24745 Alpha virt. eigenvalues -- 0.24992 0.27247 0.33504 0.33991 0.34087 Alpha virt. eigenvalues -- 0.36479 0.39467 0.41753 0.45373 0.47279 Alpha virt. eigenvalues -- 0.49920 0.51985 0.53918 0.55476 0.57724 Alpha virt. eigenvalues -- 0.58138 0.59486 0.59969 0.61165 0.62190 Alpha virt. eigenvalues -- 0.62465 0.62598 0.63921 0.66051 0.67572 Alpha virt. eigenvalues -- 0.70141 0.70174 0.70213 0.74748 0.75670 Alpha virt. eigenvalues -- 0.77304 0.79167 0.80764 0.81533 0.82950 Alpha virt. eigenvalues -- 0.83098 0.83493 0.84062 0.85505 0.85870 Alpha virt. eigenvalues -- 0.86018 0.87636 0.89116 0.90565 0.94600 Alpha virt. eigenvalues -- 0.94833 0.97430 0.98037 1.00698 1.01584 Alpha virt. eigenvalues -- 1.02245 1.06401 1.07399 1.07740 1.11092 Alpha virt. eigenvalues -- 1.12734 1.17655 1.19864 1.22411 1.24086 Alpha virt. eigenvalues -- 1.28607 1.32990 1.36191 1.39476 1.39689 Alpha virt. eigenvalues -- 1.45459 1.48129 1.52750 1.56683 1.60606 Alpha virt. eigenvalues -- 1.60843 1.62947 1.66435 1.67661 1.68191 Alpha virt. eigenvalues -- 1.70404 1.71786 1.72532 1.72824 1.76161 Alpha virt. eigenvalues -- 1.76676 1.77684 1.78837 1.80784 1.84472 Alpha virt. eigenvalues -- 1.85486 1.86630 1.88167 1.89149 1.89938 Alpha virt. eigenvalues -- 1.94957 1.97494 1.99059 1.99720 2.00346 Alpha virt. eigenvalues -- 2.02505 2.04230 2.05557 2.05577 2.11050 Alpha virt. eigenvalues -- 2.14130 2.17199 2.20726 2.22275 2.24580 Alpha virt. eigenvalues -- 2.26561 2.31778 2.33427 2.34516 2.38549 Alpha virt. eigenvalues -- 2.41851 2.44115 2.44597 2.45708 2.49461 Alpha virt. eigenvalues -- 2.53409 2.58748 2.60812 2.61810 2.64834 Alpha virt. eigenvalues -- 2.66075 2.69569 2.71666 2.73149 2.73679 Alpha virt. eigenvalues -- 2.74118 2.80516 2.81179 2.84862 2.88811 Alpha virt. eigenvalues -- 2.95518 2.98724 3.00646 3.13731 3.22294 Alpha virt. eigenvalues -- 4.04490 4.11718 4.12411 4.23871 4.25306 Alpha virt. eigenvalues -- 4.34671 4.41099 4.42971 4.52470 4.59435 Alpha virt. eigenvalues -- 4.64293 4.87541 4.98287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103728 0.373465 -0.040059 0.344687 0.364655 0.371805 2 C 0.373465 4.932555 -0.002906 -0.040059 -0.031870 -0.030665 3 C -0.040059 -0.002906 4.932555 0.373465 0.001185 0.001422 4 C 0.344687 -0.040059 0.373465 5.103728 -0.032613 -0.029353 5 H 0.364655 -0.031870 0.001185 -0.032613 0.565552 -0.032908 6 H 0.371805 -0.030665 0.001422 -0.029353 -0.032908 0.569818 7 H -0.032613 0.001185 -0.031870 0.364655 -0.007214 0.003825 8 H -0.029353 0.001422 -0.030664 0.371805 0.003825 -0.010119 9 H 0.005090 -0.000111 0.371818 -0.037266 -0.000129 -0.000138 10 H -0.037266 0.371818 -0.000111 0.005090 -0.001331 -0.002657 11 C -0.031638 -0.045026 0.382696 -0.036201 0.000995 0.001934 12 H -0.000170 0.005424 -0.045137 0.003502 0.000018 -0.000011 13 C -0.036201 0.382696 -0.045026 -0.031638 0.004601 -0.003985 14 H 0.003502 -0.045137 0.005424 -0.000170 -0.000169 0.000543 15 O 0.001124 -0.000045 -0.000045 0.001124 -0.000547 0.000019 16 C -0.006783 -0.024698 0.000231 0.001715 0.010053 0.000105 17 O -0.002639 0.001982 -0.000014 0.000039 0.001611 -0.000008 18 C 0.001715 0.000231 -0.024698 -0.006783 -0.000577 -0.000043 19 O 0.000039 -0.000014 0.001982 -0.002638 -0.000003 -0.000001 20 C -0.039592 0.341965 -0.036189 -0.022906 -0.010616 0.005479 21 H 0.004912 -0.024709 0.002374 0.000052 0.000081 -0.000149 22 C -0.022906 -0.036189 0.341965 -0.039592 0.001849 0.000132 23 H 0.000052 0.002374 -0.024709 0.004912 -0.000015 0.000012 7 8 9 10 11 12 1 C -0.032613 -0.029353 0.005090 -0.037266 -0.031638 -0.000170 2 C 0.001185 0.001422 -0.000111 0.371818 -0.045026 0.005424 3 C -0.031870 -0.030664 0.371818 -0.000111 0.382696 -0.045137 4 C 0.364655 0.371805 -0.037266 0.005090 -0.036201 0.003502 5 H -0.007214 0.003825 -0.000129 -0.001331 0.000995 0.000018 6 H 0.003825 -0.010119 -0.000138 -0.002657 0.001934 -0.000011 7 H 0.565552 -0.032908 -0.001331 -0.000129 0.004601 -0.000169 8 H -0.032908 0.569818 -0.002657 -0.000138 -0.003985 0.000543 9 H -0.001331 -0.002657 0.582318 -0.000001 -0.032786 -0.005371 10 H -0.000129 -0.000138 -0.000001 0.582318 0.006236 -0.000123 11 C 0.004601 -0.003985 -0.032786 0.006236 4.941204 0.369386 12 H -0.000169 0.000543 -0.005371 -0.000123 0.369386 0.579856 13 C 0.000995 0.001934 0.006236 -0.032786 0.662948 -0.045097 14 H 0.000018 -0.000011 -0.000123 -0.005371 -0.045098 -0.006431 15 O -0.000547 0.000019 0.000088 0.000088 -0.000121 0.000000 16 C -0.000577 -0.000043 -0.000077 -0.002337 0.000896 0.000011 17 O -0.000003 -0.000001 0.000001 0.003684 -0.000008 0.000000 18 C 0.010053 0.000105 -0.002337 -0.000077 0.003907 -0.000113 19 O 0.001611 -0.000008 0.003684 0.000001 0.000077 0.000001 20 C 0.001849 0.000132 0.005685 -0.040562 -0.027324 0.000051 21 H -0.000015 0.000012 -0.000129 -0.003530 0.000367 -0.000009 22 C -0.010616 0.005479 -0.040562 0.005685 -0.038565 0.003119 23 H 0.000081 -0.000149 -0.003530 -0.000129 -0.003662 0.000674 13 14 15 16 17 18 1 C -0.036201 0.003502 0.001124 -0.006783 -0.002639 0.001715 2 C 0.382696 -0.045137 -0.000045 -0.024698 0.001982 0.000231 3 C -0.045026 0.005424 -0.000045 0.000231 -0.000014 -0.024698 4 C -0.031638 -0.000170 0.001124 0.001715 0.000039 -0.006783 5 H 0.004601 -0.000169 -0.000547 0.010053 0.001611 -0.000577 6 H -0.003985 0.000543 0.000019 0.000105 -0.000008 -0.000043 7 H 0.000995 0.000018 -0.000547 -0.000577 -0.000003 0.010053 8 H 0.001934 -0.000011 0.000019 -0.000043 -0.000001 0.000105 9 H 0.006236 -0.000123 0.000088 -0.000077 0.000001 -0.002337 10 H -0.032786 -0.005371 0.000088 -0.002337 0.003684 -0.000077 11 C 0.662948 -0.045098 -0.000121 0.000896 -0.000008 0.003907 12 H -0.045097 -0.006431 0.000000 0.000011 0.000000 -0.000113 13 C 4.941204 0.369386 -0.000121 0.003907 0.000077 0.000896 14 H 0.369386 0.579856 0.000000 -0.000113 0.000001 0.000011 15 O -0.000121 0.000000 8.338927 0.207590 -0.064853 0.207589 16 C 0.003907 -0.000113 0.207590 4.386638 0.598789 -0.014826 17 O 0.000077 0.000001 -0.064853 0.598789 7.969970 -0.000017 18 C 0.000896 0.000011 0.207589 -0.014826 -0.000017 4.386638 19 O -0.000008 0.000000 -0.064853 -0.000017 -0.000031 0.598789 20 C -0.038565 0.003119 -0.091006 0.281925 -0.074823 -0.040081 21 H -0.003662 0.000674 0.001933 -0.028503 -0.000853 0.003719 22 C -0.027323 0.000051 -0.091006 -0.040081 0.003338 0.281925 23 H 0.000367 -0.000009 0.001933 0.003719 -0.000035 -0.028503 19 20 21 22 23 1 C 0.000039 -0.039592 0.004912 -0.022906 0.000052 2 C -0.000014 0.341965 -0.024709 -0.036189 0.002374 3 C 0.001982 -0.036189 0.002374 0.341965 -0.024709 4 C -0.002638 -0.022906 0.000052 -0.039592 0.004912 5 H -0.000003 -0.010616 0.000081 0.001849 -0.000015 6 H -0.000001 0.005479 -0.000149 0.000132 0.000012 7 H 0.001611 0.001849 -0.000015 -0.010616 0.000081 8 H -0.000008 0.000132 0.000012 0.005479 -0.000149 9 H 0.003684 0.005685 -0.000129 -0.040562 -0.003530 10 H 0.000001 -0.040562 -0.003530 0.005685 -0.000129 11 C 0.000077 -0.027324 0.000367 -0.038565 -0.003662 12 H 0.000001 0.000051 -0.000009 0.003119 0.000674 13 C -0.000008 -0.038565 -0.003662 -0.027323 0.000367 14 H 0.000000 0.003119 0.000674 0.000051 -0.000009 15 O -0.064853 -0.091006 0.001933 -0.091006 0.001933 16 C -0.000017 0.281925 -0.028503 -0.040081 0.003719 17 O -0.000031 -0.074823 -0.000853 0.003338 -0.000035 18 C 0.598789 -0.040081 0.003719 0.281925 -0.028503 19 O 7.969970 0.003338 -0.000035 -0.074823 -0.000853 20 C 0.003338 5.426921 0.357063 0.241653 -0.028876 21 H -0.000035 0.357063 0.539884 -0.028876 -0.006518 22 C -0.074823 0.241653 -0.028876 5.426921 0.357063 23 H -0.000853 -0.028876 -0.006518 0.357063 0.539884 Mulliken charges: 1 1 C -0.295556 2 C -0.133691 3 C -0.133691 4 C -0.295556 5 H 0.163567 6 H 0.154940 7 H 0.163567 8 H 0.154940 9 H 0.151628 10 H 0.151628 11 C -0.110834 12 H 0.140046 13 C -0.110834 14 H 0.140046 15 O -0.447290 16 C 0.622476 17 O -0.436208 18 C 0.622476 19 O -0.436207 20 C -0.218641 21 H 0.185918 22 C -0.218641 23 H 0.185918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022951 2 C 0.017937 3 C 0.017937 4 C 0.022951 11 C 0.029212 13 C 0.029212 15 O -0.447290 16 C 0.622476 17 O -0.436208 18 C 0.622476 19 O -0.436207 20 C -0.032724 22 C -0.032724 APT charges: 1 1 C -0.892226 2 C -0.650961 3 C -0.650961 4 C -0.892225 5 H 0.349977 6 H 0.591334 7 H 0.349976 8 H 0.591334 9 H 0.514777 10 H 0.514777 11 C -0.603988 12 H 0.691133 13 C -0.603988 14 H 0.691133 15 O -0.138632 16 C -0.387918 17 O 0.426000 18 C -0.387919 19 O 0.426001 20 C -0.483655 21 H 0.514843 22 C -0.483655 23 H 0.514843 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.049085 2 C -0.136184 3 C -0.136184 4 C 0.049085 11 C 0.087144 13 C 0.087145 15 O -0.138632 16 C -0.387918 17 O 0.426000 18 C -0.387919 19 O 0.426001 20 C 0.031188 22 C 0.031188 Electronic spatial extent (au): = 1832.7867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5233 Y= 0.0000 Z= -1.4824 Tot= 4.7600 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.4103 YY= -82.5480 ZZ= -70.3031 XY= 0.0000 XZ= -2.2066 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6565 YY= -4.7942 ZZ= 7.4507 XY= 0.0000 XZ= -2.2066 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.2034 YYY= 0.0004 ZZZ= -1.3456 XYY= -19.8217 XXY= -0.0003 XXZ= -8.5432 XZZ= 13.1534 YZZ= -0.0001 YYZ= -4.3762 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1197.8779 YYYY= -841.1375 ZZZZ= -366.7912 XXXY= 0.0011 XXXZ= -4.8502 YYYX= 0.0017 YYYZ= -0.0006 ZZZX= -15.5113 ZZZY= -0.0004 XXYY= -357.5307 XXZZ= -248.9085 YYZZ= -182.8682 XXYZ= -0.0003 YYXZ= -3.4925 ZZXY= 0.0005 N-N= 8.327952902591D+02 E-N=-3.092862495668D+03 KE= 6.072056798705D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 138.526 0.000 191.007 11.118 0.000 116.489 This type of calculation cannot be archived. OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 3 days 12 hours 8 minutes 50.4 seconds. File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 10 20:19:25 2014.