Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10026283/Gau-21939.inp" -scrdir="/home/scan-user-1/run/10026283/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21940. 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 15-Feb-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3666281.cx1b/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=4,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=4,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=4,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.10312 1.36647 0.28643 C 1.10268 -1.36632 0.28746 C -0.75585 -0.69169 -0.88986 C -0.75586 0.69171 -0.88985 H 0.9645 2.44543 0.23745 H 0.96356 -2.44525 0.23923 C 2.08284 -0.77929 -0.70692 H 3.08784 -1.13998 -0.44793 H 1.88339 -1.17295 -1.71268 C 2.08258 0.77837 -0.70801 H 1.88203 1.17059 -1.71412 H 3.08771 1.13976 -0.45054 C 0.81403 0.70628 1.46653 H 0.37104 1.24631 2.29952 C 0.81364 -0.70516 1.46702 H 0.37025 -1.24437 2.30033 H -0.45042 -1.34615 -1.69473 H -0.4508 1.34632 -1.69474 O -1.79737 -1.14419 -0.08334 O -1.79722 1.14394 -0.08295 C -2.58751 0.00001 0.20766 H -3.49483 0.00024 -0.42222 H -2.85551 -0.00024 1.26788 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103116 1.366466 0.286427 2 6 0 1.102680 -1.366322 0.287461 3 6 0 -0.755848 -0.691687 -0.889860 4 6 0 -0.755860 0.691713 -0.889848 5 1 0 0.964502 2.445426 0.237450 6 1 0 0.963564 -2.445246 0.239227 7 6 0 2.082838 -0.779293 -0.706919 8 1 0 3.087837 -1.139982 -0.447927 9 1 0 1.883391 -1.172954 -1.712679 10 6 0 2.082577 0.778365 -0.708008 11 1 0 1.882027 1.170586 -1.714120 12 1 0 3.087713 1.139755 -0.450536 13 6 0 0.814025 0.706282 1.466533 14 1 0 0.371035 1.246314 2.299517 15 6 0 0.813640 -0.705157 1.467023 16 1 0 0.370248 -1.244370 2.300327 17 1 0 -0.450415 -1.346147 -1.694732 18 1 0 -0.450799 1.346323 -1.694742 19 8 0 -1.797374 -1.144188 -0.083335 20 8 0 -1.797215 1.143940 -0.082951 21 6 0 -2.587509 0.000014 0.207663 22 1 0 -3.494827 0.000238 -0.422217 23 1 0 -2.855513 -0.000235 1.267883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732788 0.000000 3 C 3.012539 2.301161 0.000000 4 C 2.301023 3.012596 1.383400 0.000000 5 H 1.088929 3.814580 3.751254 2.702953 0.000000 6 H 3.814558 1.088925 2.702995 3.751232 4.890672 7 C 2.559467 1.514630 2.845923 3.202425 3.541373 8 H 3.280347 2.129055 3.894892 4.280702 4.222966 9 H 3.324742 2.155797 2.806106 3.334618 4.211892 10 C 1.514631 2.559461 3.201684 2.845575 2.218800 11 H 2.155750 3.324095 3.332544 2.804851 2.505134 12 H 2.129117 3.281070 4.280204 3.894456 2.585755 13 C 1.382775 2.401920 3.157753 2.831481 2.134926 14 H 2.145439 3.377801 3.898441 3.427758 2.458087 15 C 2.401921 1.382769 2.831673 3.157438 3.385378 16 H 3.377773 2.145451 3.427950 3.897917 4.268863 17 H 3.700908 2.518253 1.081400 2.212241 4.484567 18 H 2.517953 3.701468 2.212323 1.081402 2.635236 19 O 3.853952 2.932089 1.392845 2.259590 4.540506 20 O 2.932214 3.853312 2.259441 1.392843 3.069789 21 C 3.936256 3.935827 2.244547 2.244530 4.312506 22 H 4.848694 4.848526 2.863469 2.863347 5.128325 23 H 4.301380 4.300548 3.089102 3.089197 4.651405 6 7 8 9 10 6 H 0.000000 7 C 2.218866 0.000000 8 H 2.586200 1.098725 0.000000 9 H 2.504944 1.098317 1.746819 0.000000 10 C 3.541343 1.557658 2.181340 2.203789 0.000000 11 H 4.211102 2.203816 2.897576 2.343541 1.098326 12 H 4.223744 2.181342 2.279738 2.896898 1.098723 13 C 3.385376 2.922450 3.499153 3.844797 2.518541 14 H 4.268899 4.008991 4.541351 4.923190 3.491928 15 C 2.134917 2.518409 3.004676 3.387286 2.922636 16 H 2.458101 3.491818 3.866405 4.289396 4.009190 17 H 2.635821 2.777493 3.757160 2.340292 3.450105 18 H 4.485159 3.451573 4.500912 3.434461 2.777447 19 O 3.069133 3.946904 4.898799 4.025372 4.374980 20 O 4.539599 4.375268 5.404927 4.644445 3.946787 21 C 4.311660 4.822439 5.825714 5.005249 4.822239 22 H 5.127880 5.639066 6.680736 5.653928 5.638669 23 H 4.649899 5.375322 6.290186 5.719810 5.375416 11 12 13 14 15 11 H 0.000000 12 H 1.746790 0.000000 13 C 3.387146 3.005447 0.000000 14 H 4.289302 3.867103 1.087077 0.000000 15 C 3.844416 3.500306 1.411439 2.167299 0.000000 16 H 4.922730 4.542677 2.167301 2.490684 1.087080 17 H 3.431415 4.499565 3.975534 4.832149 3.464881 18 H 2.339516 3.756566 3.464548 4.079157 3.975441 19 O 4.642804 5.405119 3.556084 4.011793 3.068184 20 O 4.024704 4.898740 3.067739 3.223033 3.555017 21 C 5.004022 5.825837 3.695132 3.831723 3.694735 22 H 5.652370 6.680504 4.757319 4.889318 4.757068 23 H 5.719043 6.290825 3.742210 3.609538 3.741558 16 17 18 19 20 16 H 0.000000 17 H 4.079748 0.000000 18 H 4.831810 2.692470 0.000000 19 O 3.223425 2.109902 3.257690 0.000000 20 O 4.010229 3.257644 2.109897 2.288128 0.000000 21 C 3.830935 3.162029 3.161838 1.420631 1.420418 22 H 4.888773 3.563775 3.563337 2.075066 2.074860 23 H 3.608233 4.046364 4.046358 2.062541 2.062495 21 22 23 21 C 0.000000 22 H 1.104525 0.000000 23 H 1.093569 1.806976 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533819 0.9990061 0.9273940 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1389186158 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586521 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-01 1.57D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.40D-02 3.61D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.83D-04 1.91D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.86D-07 1.11D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.17D-09 4.79D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.58D-13 1.36D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.34D-16 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does 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 -- -19.16816 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10212 -1.00642 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52882 -0.50067 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24289 0.24319 0.24790 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57018 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69179 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81302 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84780 0.84912 0.85910 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98562 1.01136 Alpha virt. eigenvalues -- 1.05341 1.07608 1.12043 1.12965 1.14031 Alpha virt. eigenvalues -- 1.14808 1.19960 1.20298 1.25151 1.28992 Alpha virt. eigenvalues -- 1.31434 1.32929 1.39993 1.41504 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53314 1.56380 1.58419 Alpha virt. eigenvalues -- 1.62900 1.64400 1.67989 1.73242 1.74687 Alpha virt. eigenvalues -- 1.75980 1.79214 1.85799 1.87091 1.89379 Alpha virt. eigenvalues -- 1.89864 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05923 2.07780 Alpha virt. eigenvalues -- 2.09877 2.11356 2.18127 2.18376 2.23783 Alpha virt. eigenvalues -- 2.26188 2.27818 2.27959 2.31626 2.31861 Alpha virt. eigenvalues -- 2.37238 2.41458 2.44861 2.45988 2.46408 Alpha virt. eigenvalues -- 2.48233 2.51087 2.55045 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64872 2.67413 2.69191 2.70150 2.75474 Alpha virt. eigenvalues -- 2.76762 2.80341 2.88867 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13274 3.13758 4.01191 4.12429 4.12772 Alpha virt. eigenvalues -- 4.22312 4.28835 4.36075 4.37987 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60324 4.87092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996727 -0.023077 -0.005104 0.108680 0.361723 0.000197 2 C -0.023077 4.996761 0.108655 -0.005087 0.000197 0.361732 3 C -0.005104 0.108655 4.925738 0.511406 0.000944 -0.008925 4 C 0.108680 -0.005087 0.511406 4.925819 -0.008926 0.000944 5 H 0.361723 0.000197 0.000944 -0.008926 0.610168 -0.000003 6 H 0.000197 0.361732 -0.008925 0.000944 -0.000003 0.610145 7 C -0.035098 0.371224 -0.016328 -0.008676 0.005215 -0.053188 8 H 0.002201 -0.034298 0.002106 0.000388 -0.000109 -0.000538 9 H 0.001633 -0.037693 -0.005282 0.000463 -0.000165 -0.001217 10 C 0.371248 -0.035085 -0.008677 -0.016329 -0.053196 0.005215 11 H -0.037725 0.001625 0.000464 -0.005295 -0.001206 -0.000165 12 H -0.034280 0.002210 0.000388 0.002107 -0.000546 -0.000109 13 C 0.567583 -0.040460 -0.027131 -0.014285 -0.038389 0.007059 14 H -0.049075 0.005864 0.000247 0.000047 -0.007911 -0.000146 15 C -0.040445 0.567553 -0.014260 -0.027139 0.007059 -0.038392 16 H 0.005862 -0.049079 0.000048 0.000247 -0.000146 -0.007911 17 H 0.001566 -0.025378 0.363413 -0.045548 -0.000045 0.000007 18 H -0.025394 0.001566 -0.045547 0.363412 0.000008 -0.000045 19 O -0.000061 -0.020437 0.232674 -0.040894 -0.000014 0.000695 20 O -0.020433 -0.000065 -0.040898 0.232655 0.000693 -0.000014 21 C 0.001061 0.001061 -0.062505 -0.062525 -0.000074 -0.000074 22 H -0.000104 -0.000104 0.005057 0.005051 0.000000 0.000000 23 H 0.000223 0.000223 0.005080 0.005089 0.000003 0.000003 7 8 9 10 11 12 1 C -0.035098 0.002201 0.001633 0.371248 -0.037725 -0.034280 2 C 0.371224 -0.034298 -0.037693 -0.035085 0.001625 0.002210 3 C -0.016328 0.002106 -0.005282 -0.008677 0.000464 0.000388 4 C -0.008676 0.000388 0.000463 -0.016329 -0.005295 0.002107 5 H 0.005215 -0.000109 -0.000165 -0.053196 -0.001206 -0.000546 6 H -0.053188 -0.000538 -0.001217 0.005215 -0.000165 -0.000109 7 C 5.075072 0.368647 0.356923 0.329144 -0.028741 -0.035151 8 H 0.368647 0.601469 -0.043444 -0.035159 0.004715 -0.010679 9 H 0.356923 -0.043444 0.625208 -0.028747 -0.011487 0.004708 10 C 0.329144 -0.035159 -0.028747 5.075116 0.356895 0.368638 11 H -0.028741 0.004715 -0.011487 0.356895 0.625285 -0.043455 12 H -0.035151 -0.010679 0.004708 0.368638 -0.043455 0.601473 13 C -0.030109 0.001831 0.000898 -0.024795 0.003487 -0.005799 14 H -0.000116 -0.000002 0.000016 0.005622 -0.000185 -0.000064 15 C -0.024799 -0.005814 0.003492 -0.030128 0.000900 0.001824 16 H 0.005622 -0.000064 -0.000185 -0.000116 0.000016 -0.000002 17 H -0.002057 -0.000275 0.007904 0.000176 -0.000512 0.000014 18 H 0.000178 0.000014 -0.000509 -0.002075 0.007922 -0.000275 19 O 0.000367 -0.000024 0.000142 0.000171 -0.000004 -0.000001 20 O 0.000172 -0.000001 -0.000004 0.000366 0.000142 -0.000024 21 C 0.000003 0.000000 -0.000011 0.000003 -0.000011 0.000000 22 H 0.000003 0.000000 0.000001 0.000003 0.000001 0.000000 23 H -0.000003 0.000000 -0.000001 -0.000003 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.567583 -0.049075 -0.040445 0.005862 0.001566 -0.025394 2 C -0.040460 0.005864 0.567553 -0.049079 -0.025378 0.001566 3 C -0.027131 0.000247 -0.014260 0.000048 0.363413 -0.045547 4 C -0.014285 0.000047 -0.027139 0.000247 -0.045548 0.363412 5 H -0.038389 -0.007911 0.007059 -0.000146 -0.000045 0.000008 6 H 0.007059 -0.000146 -0.038392 -0.007911 0.000007 -0.000045 7 C -0.030109 -0.000116 -0.024799 0.005622 -0.002057 0.000178 8 H 0.001831 -0.000002 -0.005814 -0.000064 -0.000275 0.000014 9 H 0.000898 0.000016 0.003492 -0.000185 0.007904 -0.000509 10 C -0.024795 0.005622 -0.030128 -0.000116 0.000176 -0.002075 11 H 0.003487 -0.000185 0.000900 0.000016 -0.000512 0.007922 12 H -0.005799 -0.000064 0.001824 -0.000002 0.000014 -0.000275 13 C 4.863712 0.366953 0.513827 -0.050071 0.001155 -0.000243 14 H 0.366953 0.612038 -0.050071 -0.007056 0.000012 -0.000105 15 C 0.513827 -0.050071 4.863793 0.366955 -0.000241 0.001156 16 H -0.050071 -0.007056 0.366955 0.612040 -0.000105 0.000012 17 H 0.001155 0.000012 -0.000241 -0.000105 0.566951 -0.000242 18 H -0.000243 -0.000105 0.001156 0.000012 -0.000242 0.566936 19 O 0.002489 -0.000013 0.001623 0.000454 -0.034872 0.002093 20 O 0.001630 0.000454 0.002497 -0.000013 0.002097 -0.034864 21 C 0.002091 0.000109 0.002093 0.000109 0.005513 0.005511 22 H 0.000173 0.000002 0.000173 0.000002 0.000720 0.000721 23 H -0.000027 0.000087 -0.000027 0.000088 -0.000316 -0.000316 19 20 21 22 23 1 C -0.000061 -0.020433 0.001061 -0.000104 0.000223 2 C -0.020437 -0.000065 0.001061 -0.000104 0.000223 3 C 0.232674 -0.040898 -0.062505 0.005057 0.005080 4 C -0.040894 0.232655 -0.062525 0.005051 0.005089 5 H -0.000014 0.000693 -0.000074 0.000000 0.000003 6 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 7 C 0.000367 0.000172 0.000003 0.000003 -0.000003 8 H -0.000024 -0.000001 0.000000 0.000000 0.000000 9 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 10 C 0.000171 0.000366 0.000003 0.000003 -0.000003 11 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 12 H -0.000001 -0.000024 0.000000 0.000000 0.000000 13 C 0.002489 0.001630 0.002091 0.000173 -0.000027 14 H -0.000013 0.000454 0.000109 0.000002 0.000087 15 C 0.001623 0.002497 0.002093 0.000173 -0.000027 16 H 0.000454 -0.000013 0.000109 0.000002 0.000088 17 H -0.034872 0.002097 0.005513 0.000720 -0.000316 18 H 0.002093 -0.034864 0.005511 0.000721 -0.000316 19 O 8.198904 -0.046006 0.265625 -0.050458 -0.034084 20 O -0.046006 8.198773 0.265717 -0.050474 -0.034092 21 C 0.265625 0.265717 4.653390 0.344929 0.370047 22 H -0.050458 -0.050474 0.344929 0.685935 -0.067655 23 H -0.034084 -0.034092 0.370047 -0.067655 0.603103 Mulliken charges: 1 1 C -0.147909 2 C -0.147908 3 C 0.078437 4 C 0.078397 5 H 0.124718 6 H 0.124730 7 C -0.278306 8 H 0.149037 9 H 0.127356 10 C -0.278290 11 H 0.127334 12 H 0.149021 13 C -0.101579 14 H 0.123296 15 C -0.101630 16 H 0.123295 17 H 0.160063 18 H 0.160084 19 O -0.478371 20 O -0.478310 21 C 0.207935 22 H 0.126025 23 H 0.152576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023191 2 C -0.023178 3 C 0.238500 4 C 0.238481 7 C -0.001912 10 C -0.001935 13 C 0.021716 15 C 0.021665 19 O -0.478371 20 O -0.478310 21 C 0.486535 APT charges: 1 1 C -0.547968 2 C -0.547883 3 C -0.367642 4 C -0.367810 5 H 0.474810 6 H 0.474755 7 C -0.929063 8 H 0.582068 9 H 0.388819 10 C -0.928859 11 H 0.388520 12 H 0.582184 13 C -0.457257 14 H 0.484464 15 C -0.457330 16 H 0.484393 17 H 0.471936 18 H 0.472016 19 O -0.293017 20 O -0.292957 21 C -0.634912 22 H 0.553625 23 H 0.467107 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.073158 2 C -0.073128 3 C 0.104295 4 C 0.104206 7 C 0.041824 10 C 0.041846 13 C 0.027207 15 C 0.027063 19 O -0.293017 20 O -0.292957 21 C 0.385821 Electronic spatial extent (au): = 1485.2132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0005 Z= -1.0838 Tot= 1.0913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5582 YY= -66.3032 ZZ= -62.1438 XY= -0.0018 XZ= -2.8248 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4435 YY= -2.3014 ZZ= 1.8579 XY= -0.0018 XZ= -2.8248 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7708 YYY= 0.0033 ZZZ= -0.9026 XYY= 4.0793 XXY= 0.0030 XXZ= 0.4493 XZZ= -11.0202 YZZ= 0.0003 YYZ= -2.8067 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9402 YYYY= -453.5218 ZZZZ= -374.8313 XXXY= -0.0080 XXXZ= -18.8621 YYYX= 0.0000 YYYZ= -0.0013 ZZZX= -10.3921 ZZZY= 0.0085 XXYY= -281.2318 XXZZ= -255.2386 YYZZ= -134.5033 XXYZ= -0.0110 YYXZ= -1.1866 ZZXY= -0.0017 N-N= 6.491389186158D+02 E-N=-2.463385417380D+03 KE= 4.958692792002D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.481 0.013 176.004 16.894 -0.003 166.124 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001688 0.000001692 0.000003481 2 6 0.000000215 0.000000846 0.000002834 3 6 0.000008717 -0.000002631 -0.000021162 4 6 -0.000006199 -0.000015512 0.000000440 5 1 -0.000000501 -0.000000573 0.000003258 6 1 0.000001689 -0.000000261 -0.000000092 7 6 -0.000005086 -0.000000847 -0.000002572 8 1 -0.000000397 -0.000000939 -0.000002460 9 1 -0.000001816 0.000000242 -0.000000194 10 6 0.000002385 0.000001800 -0.000000688 11 1 -0.000000519 -0.000000158 -0.000001341 12 1 -0.000000933 0.000000007 -0.000000740 13 6 0.000000326 0.000001645 -0.000003230 14 1 0.000000617 0.000000500 -0.000000677 15 6 -0.000003557 -0.000001828 -0.000003067 16 1 0.000001224 0.000000601 -0.000000301 17 1 -0.000002509 -0.000003261 0.000000128 18 1 0.000003271 -0.000005706 -0.000001683 19 8 -0.000013418 0.000049950 0.000006613 20 8 0.000022148 0.000046749 0.000010168 21 6 -0.000004916 -0.000066504 0.000005483 22 1 -0.000000477 -0.000013391 0.000001853 23 1 -0.000001953 0.000007578 0.000003950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066504 RMS 0.000012767 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 0.2657 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 1.123025 1.361814 0.263826 2 6 0 1.122598 -1.361676 0.264854 3 6 0 -0.706419 -0.696732 -0.889253 4 6 0 -0.706429 0.696753 -0.889249 5 1 0 0.992244 2.442155 0.220377 6 1 0 0.991318 -2.441983 0.222155 7 6 0 2.117487 -0.779161 -0.719133 8 1 0 3.119721 -1.141150 -0.451652 9 1 0 1.924185 -1.172568 -1.726179 10 6 0 2.117229 0.778229 -0.720223 11 1 0 1.922831 1.170195 -1.727628 12 1 0 3.119608 1.140928 -0.454256 13 6 0 0.848175 0.702943 1.456280 14 1 0 0.416381 1.246397 2.293026 15 6 0 0.847793 -0.701822 1.456767 16 1 0 0.415607 -1.244463 2.293842 17 1 0 -0.426507 -1.337784 -1.716358 18 1 0 -0.426909 1.337942 -1.716386 19 8 0 -1.761847 -1.143995 -0.096134 20 8 0 -1.761684 1.143745 -0.095748 21 6 0 -2.551483 0.000013 0.194916 22 1 0 -3.459573 0.000239 -0.433498 23 1 0 -2.819176 -0.000236 1.255462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.723490 0.000000 3 C 2.985644 2.262613 0.000000 4 C 2.262475 2.985704 1.393486 0.000000 5 H 1.089096 3.806324 3.737559 2.676413 0.000000 6 H 3.806304 1.089091 2.676460 3.737543 4.884138 7 C 2.557134 1.515704 2.830226 3.190888 3.539170 8 H 3.280782 2.133193 3.876641 4.267178 4.221120 9 H 3.320402 2.154650 2.801239 3.333909 4.209966 10 C 1.515706 2.557120 3.190152 2.829886 2.217874 11 H 2.154599 3.319748 3.331853 2.800007 2.505713 12 H 2.133255 3.281493 4.266696 3.876219 2.583409 13 C 1.389820 2.399470 3.142830 2.813954 2.138474 14 H 2.151817 3.378501 3.894012 3.419018 2.461164 15 C 2.399469 1.389814 2.814145 3.142517 3.381438 16 H 3.378473 2.151829 3.419218 3.893502 4.268831 17 H 3.689175 2.515054 1.083236 2.214003 4.477917 18 H 2.514777 3.689746 2.214086 1.083241 2.642788 19 O 3.838116 2.915085 1.393919 2.265236 4.532733 20 O 2.915201 3.837480 2.265081 1.393918 3.061032 21 C 3.919344 3.918923 2.250587 2.250575 4.303801 22 H 4.831185 4.831025 2.876341 2.876220 5.119489 23 H 4.287129 4.286305 3.090090 3.090191 4.643662 6 7 8 9 10 6 H 0.000000 7 C 2.217939 0.000000 8 H 2.583849 1.098661 0.000000 9 H 2.505525 1.098306 1.747773 0.000000 10 C 3.539140 1.557391 2.182003 2.203367 0.000000 11 H 4.209180 2.203393 2.898789 2.342764 1.098314 12 H 4.221895 2.182005 2.282079 2.898118 1.098659 13 C 3.381437 2.922363 3.492965 3.847517 2.520581 14 H 4.268865 4.008709 4.532294 4.927360 3.491666 15 C 2.138463 2.520445 2.999455 3.392840 2.922551 16 H 2.461176 3.491550 3.854950 4.294362 4.008913 17 H 2.643352 2.788982 3.770130 2.356512 3.455487 18 H 4.478520 3.456962 4.508218 3.439535 2.788952 19 O 3.060392 3.945942 4.894497 4.030471 4.373976 20 O 4.531834 4.374259 5.401437 4.648574 3.945825 21 C 4.302967 4.820983 5.820898 5.009707 4.820785 22 H 5.119058 5.638497 6.677590 5.659625 5.638102 23 H 4.642167 5.373676 6.283822 5.723987 5.373773 11 12 13 14 15 11 H 0.000000 12 H 1.747743 0.000000 13 C 3.392710 3.000231 0.000000 14 H 4.294282 3.855661 1.087167 0.000000 15 C 3.847145 3.494121 1.404766 2.163563 0.000000 16 H 4.926918 4.533624 2.163565 2.490860 1.087170 17 H 3.436492 4.506867 3.981836 4.843925 3.478076 18 H 2.355747 3.769558 3.477768 4.098158 3.981759 19 O 4.646945 5.401641 3.554347 4.020788 3.068752 20 O 4.029812 4.894440 3.068299 3.234307 3.553279 21 C 5.008492 5.821029 3.693619 3.842363 3.693226 22 H 5.658078 6.677366 4.756232 4.899985 4.755985 23 H 5.723231 6.284469 3.739552 3.619318 3.738905 16 17 18 19 20 16 H 0.000000 17 H 4.098728 0.000000 18 H 4.843612 2.675727 0.000000 19 O 3.234716 2.108510 3.250737 0.000000 20 O 4.019238 3.250702 2.108508 2.287740 0.000000 21 C 3.841593 3.155661 3.155463 1.420208 1.419997 22 H 4.899458 3.554649 3.554195 2.074936 2.074730 23 H 3.618032 4.042972 4.042963 2.062267 2.062220 21 22 23 21 C 0.000000 22 H 1.104324 0.000000 23 H 1.093809 1.806293 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9590396 1.0028600 0.9306054 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.7693427384 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.065756 -0.000004 -0.022203 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490968851 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.23D-01 1.61D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.27D-02 3.68D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-04 1.92D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 8.18D-07 1.09D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-09 4.72D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-12 1.49D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.88D-16 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003712924 -0.001064647 -0.002907359 2 6 -0.003712255 0.001066297 -0.002909487 3 6 0.003700406 -0.002027927 0.002708159 4 6 0.003685900 0.002009948 0.002727204 5 1 -0.000112058 -0.000081974 -0.000087075 6 1 -0.000109627 0.000081119 -0.000090418 7 6 0.000002710 0.000011531 -0.000079428 8 1 -0.000081765 -0.000018701 0.000141084 9 1 0.000109532 0.000011107 -0.000011392 10 6 0.000010976 -0.000010417 -0.000077687 11 1 0.000111024 -0.000011039 -0.000012654 12 1 -0.000082115 0.000017910 0.000142923 13 6 -0.000246564 -0.000924860 0.000525646 14 1 0.000261445 -0.000013586 0.000075040 15 6 -0.000249640 0.000924829 0.000525115 16 1 0.000262377 0.000014583 0.000075445 17 1 -0.000314792 0.000432028 0.000085745 18 1 -0.000309381 -0.000441643 0.000084020 19 8 0.000204218 0.000144243 -0.000348246 20 8 0.000241081 -0.000046820 -0.000343960 21 6 0.000298490 -0.000066264 -0.000227362 22 1 0.000021521 -0.000013316 0.000009060 23 1 0.000021439 0.000007602 -0.000004373 ------------------------------------------------------------------- Cartesian Forces: Max 0.003712924 RMS 0.001208293 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 = 0.000002905 at pt 44 Maximum DWI gradient std dev = 0.053115733 at pt 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 0.26563 # 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 1.108154 1.357302 0.252643 2 6 0 1.107726 -1.357165 0.253658 3 6 0 -0.692009 -0.702600 -0.877264 4 6 0 -0.692030 0.702595 -0.877248 5 1 0 0.986762 2.439184 0.215809 6 1 0 0.985878 -2.439018 0.217553 7 6 0 2.117460 -0.779031 -0.719531 8 1 0 3.116937 -1.142477 -0.444319 9 1 0 1.929704 -1.172006 -1.727743 10 6 0 2.117231 0.778108 -0.720605 11 1 0 1.928435 1.169663 -1.729186 12 1 0 3.116860 1.142230 -0.446850 13 6 0 0.847321 0.699435 1.457938 14 1 0 0.427871 1.246671 2.298517 15 6 0 0.846937 -0.698320 1.458424 16 1 0 0.427120 -1.244741 2.299353 17 1 0 -0.437828 -1.328769 -1.725617 18 1 0 -0.438128 1.328793 -1.725667 19 8 0 -1.761228 -1.143759 -0.097162 20 8 0 -1.761053 1.143599 -0.096798 21 6 0 -2.550241 -0.000062 0.193985 22 1 0 -3.458964 0.000092 -0.433102 23 1 0 -2.817781 -0.000193 1.254850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714467 0.000000 3 C 2.959810 2.224069 0.000000 4 C 2.223951 2.959844 1.405195 0.000000 5 H 1.089294 3.798464 3.726109 2.651199 0.000000 6 H 3.798450 1.089291 2.651240 3.726082 4.878201 7 C 2.554944 1.516872 2.814931 3.180145 3.536982 8 H 3.281746 2.137801 3.858627 4.254403 4.219207 9 H 3.315761 2.153110 2.795896 3.333310 4.207995 10 C 1.516877 2.554933 3.179445 2.814638 2.216756 11 H 2.153071 3.315131 3.331346 2.794779 2.506279 12 H 2.137860 3.282424 4.253955 3.858259 2.580411 13 C 1.397697 2.397437 3.128643 2.796910 2.142208 14 H 2.158848 3.379883 3.890935 3.411111 2.464167 15 C 2.397441 1.397694 2.797108 3.128314 3.377510 16 H 3.379860 2.158872 3.411343 3.890425 4.269151 17 H 3.676758 2.511389 1.084618 2.216029 4.471695 18 H 2.511078 3.677195 2.216033 1.084622 2.651907 19 O 3.822436 2.898191 1.395138 2.271726 4.526243 20 O 2.898297 3.821849 2.271659 1.395134 3.053972 21 C 3.902529 3.902052 2.257025 2.257037 4.296601 22 H 4.813609 4.813360 2.889134 2.889066 5.112214 23 H 4.273193 4.272395 3.091633 3.091694 4.637318 6 7 8 9 10 6 H 0.000000 7 C 2.216791 0.000000 8 H 2.580796 1.098540 0.000000 9 H 2.506053 1.098259 1.748592 0.000000 10 C 3.536947 1.557139 2.182748 2.202825 0.000000 11 H 4.207229 2.202848 2.899898 2.341670 1.098269 12 H 4.219935 2.182750 2.284708 2.899261 1.098537 13 C 3.377519 2.922411 3.487460 3.849988 2.522878 14 H 4.269202 4.008340 4.523522 4.931153 3.491216 15 C 2.142217 2.522742 2.995097 3.398297 2.922611 16 H 2.464224 3.491102 3.843606 4.298901 4.008558 17 H 2.652451 2.800700 3.783225 2.372717 3.460825 18 H 4.472169 3.462118 4.515254 3.443927 2.800583 19 O 3.053413 3.945198 4.890502 4.035167 4.373180 20 O 4.525438 4.373461 5.398305 4.652279 3.945099 21 C 4.295718 4.819620 5.816309 5.013621 4.819473 22 H 5.111675 5.637870 6.674434 5.664596 5.637546 23 H 4.635911 5.372278 6.277967 5.727794 5.372385 11 12 13 14 15 11 H 0.000000 12 H 1.748568 0.000000 13 C 3.398188 2.995845 0.000000 14 H 4.298839 3.844296 1.087189 0.000000 15 C 3.849656 3.488587 1.397755 2.159714 0.000000 16 H 4.930762 4.524816 2.159715 2.491412 1.087191 17 H 3.441130 4.514077 3.987510 4.855510 3.490874 18 H 2.371910 3.782607 3.490532 4.117130 3.987357 19 O 4.650703 5.398497 3.552496 4.030581 3.069330 20 O 4.034562 4.890457 3.068892 3.246466 3.551478 21 C 5.012523 5.816488 3.691923 3.853900 3.691502 22 H 5.663197 6.674288 4.754913 4.911536 4.754622 23 H 5.727094 6.278605 3.736803 3.630175 3.736173 16 17 18 19 20 16 H 0.000000 17 H 4.117715 0.000000 18 H 4.855154 2.657562 0.000000 19 O 3.246898 2.106533 3.242859 0.000000 20 O 4.029120 3.242928 2.106571 2.287358 0.000000 21 C 3.853112 3.148432 3.148323 1.419631 1.419624 22 H 4.910964 3.544535 3.544238 2.074502 2.074515 23 H 3.628949 4.038870 4.038865 2.062034 2.062010 21 22 23 21 C 0.000000 22 H 1.104091 0.000000 23 H 1.094080 1.805629 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9642513 1.0065707 0.9336799 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.3508009979 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000031 -0.000003 -0.000057 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.492194973 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-01 1.62D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-02 3.55D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.00D-04 2.02D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 8.68D-07 1.06D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.36D-09 5.20D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-12 1.60D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.77D-16 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007999051 -0.002346916 -0.006113937 2 6 -0.007996392 0.002345070 -0.006118741 3 6 0.007797469 -0.003704259 0.006125367 4 6 0.007797163 0.003702501 0.006120160 5 1 -0.000235210 -0.000162625 -0.000197854 6 1 -0.000234659 0.000162622 -0.000198042 7 6 0.000010458 0.000056674 -0.000181217 8 1 -0.000148508 -0.000055188 0.000323343 9 1 0.000247312 0.000026275 -0.000050804 10 6 0.000016059 -0.000055214 -0.000177970 11 1 0.000248673 -0.000025842 -0.000050577 12 1 -0.000147890 0.000055017 0.000324447 13 6 -0.000510673 -0.001853087 0.000995116 14 1 0.000553937 -0.000008123 0.000203568 15 6 -0.000508987 0.001852097 0.000993708 16 1 0.000554657 0.000007804 0.000203603 17 1 -0.000567375 0.000650730 -0.000109573 18 1 -0.000567668 -0.000651440 -0.000110570 19 8 0.000457365 0.000144846 -0.000734178 20 8 0.000455729 -0.000139807 -0.000739358 21 6 0.000683408 -0.000000980 -0.000498371 22 1 0.000037472 -0.000000382 0.000014298 23 1 0.000056710 0.000000228 -0.000022419 ------------------------------------------------------------------- Cartesian Forces: Max 0.007999051 RMS 0.002560282 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 = 0.000002349 at pt 46 Maximum DWI gradient std dev = 0.026001424 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 0.53118 # 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 1.093257 1.352873 0.241343 2 6 0 1.092835 -1.352739 0.242350 3 6 0 -0.677681 -0.708804 -0.865408 4 6 0 -0.677703 0.708796 -0.865403 5 1 0 0.981731 2.436260 0.211418 6 1 0 0.980857 -2.436097 0.213159 7 6 0 2.117473 -0.778903 -0.719855 8 1 0 3.114124 -1.143870 -0.437041 9 1 0 1.935193 -1.171412 -1.729194 10 6 0 2.117253 0.777982 -0.720924 11 1 0 1.933948 1.169076 -1.730637 12 1 0 3.114061 1.143623 -0.439553 13 6 0 0.846395 0.695965 1.459661 14 1 0 0.439837 1.247080 2.304040 15 6 0 0.846015 -0.694851 1.460144 16 1 0 0.439100 -1.245157 2.304881 17 1 0 -0.448749 -1.319330 -1.733938 18 1 0 -0.449063 1.319337 -1.734006 19 8 0 -1.760600 -1.143598 -0.098175 20 8 0 -1.760426 1.143443 -0.097816 21 6 0 -2.548929 -0.000062 0.193059 22 1 0 -3.458188 0.000088 -0.432826 23 1 0 -2.816447 -0.000190 1.254223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.705612 0.000000 3 C 2.934558 2.185522 0.000000 4 C 2.185411 2.934594 1.417600 0.000000 5 H 1.089524 3.790754 3.715458 2.626289 0.000000 6 H 3.790741 1.089521 2.626328 3.715436 4.872357 7 C 2.552918 1.518226 2.799819 3.169770 3.534749 8 H 3.282961 2.142617 3.840646 4.241911 4.217218 9 H 3.311176 2.151612 2.790563 3.332948 4.205991 10 C 1.518231 2.552901 3.169080 2.799542 2.215527 11 H 2.151569 3.310544 3.331015 2.789482 2.506801 12 H 2.142674 3.283622 4.241480 3.840299 2.577112 13 C 1.405975 2.395781 3.114824 2.780100 2.145939 14 H 2.166303 3.381720 3.888410 3.403530 2.467158 15 C 2.395783 1.405972 2.780294 3.114499 3.373661 16 H 3.381696 2.166328 3.403764 3.887914 4.269645 17 H 3.663357 2.506653 1.086046 2.218123 4.464878 18 H 2.506368 3.663799 2.218126 1.086052 2.660707 19 O 3.806854 2.881282 1.396569 2.278743 4.520134 20 O 2.881389 3.806276 2.278674 1.396566 3.047364 21 C 3.885651 3.885178 2.263677 2.263694 4.289704 22 H 4.795851 4.795603 2.901874 2.901808 5.105180 23 H 4.259400 4.258610 3.093427 3.093493 4.631402 6 7 8 9 10 6 H 0.000000 7 C 2.215559 0.000000 8 H 2.577487 1.098406 0.000000 9 H 2.506576 1.098206 1.749370 0.000000 10 C 3.534715 1.556886 2.183542 2.202247 0.000000 11 H 4.205235 2.202268 2.901021 2.340489 1.098215 12 H 4.217937 2.183544 2.287495 2.900396 1.098403 13 C 3.373671 2.922527 3.482106 3.852450 2.525224 14 H 4.269693 4.007869 4.514640 4.934792 3.490585 15 C 2.145948 2.525087 2.990860 3.403718 2.922728 16 H 2.467213 3.490466 3.831990 4.303196 4.008090 17 H 2.661226 2.811747 3.795627 2.388531 3.465441 18 H 4.465357 3.466731 4.521704 3.447975 2.811650 19 O 3.046813 3.944482 4.886487 4.039787 4.372417 20 O 4.519342 4.372694 5.395194 4.655916 3.944391 21 C 4.288829 4.818227 5.811668 5.017416 4.818088 22 H 5.104646 5.637128 6.671127 5.669351 5.636813 23 H 4.630008 5.370935 6.272164 5.731546 5.371048 11 12 13 14 15 11 H 0.000000 12 H 1.749346 0.000000 13 C 3.403617 2.991608 0.000000 14 H 4.303147 3.832686 1.087195 0.000000 15 C 3.852130 3.483227 1.390816 2.155977 0.000000 16 H 4.934420 4.515928 2.155978 2.492237 1.087197 17 H 3.445203 4.520530 3.992228 4.866345 3.502648 18 H 2.387746 3.795041 3.502330 4.135358 3.992089 19 O 4.654362 5.395391 3.550671 4.040780 3.069881 20 O 4.039203 4.886452 3.069445 3.258960 3.549662 21 C 5.016341 5.811856 3.690116 3.865790 3.689699 22 H 5.667979 6.670995 4.753439 4.923416 4.753150 23 H 5.730866 6.272807 3.734066 3.641591 3.733441 16 17 18 19 20 16 H 0.000000 17 H 4.135920 0.000000 18 H 4.866012 2.638667 0.000000 19 O 3.259397 2.104175 3.234521 0.000000 20 O 4.039342 3.234601 2.104217 2.287042 0.000000 21 C 3.865019 3.140786 3.140674 1.419138 1.419137 22 H 4.922857 3.534187 3.533882 2.074081 2.074099 23 H 3.640386 4.034257 4.034250 2.061838 2.061816 21 22 23 21 C 0.000000 22 H 1.103849 0.000000 23 H 1.094365 1.804983 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9692331 1.0102421 0.9366931 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.9154233023 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000004 0.000000 -0.000032 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.494342534 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.62D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-02 3.26D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.13D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 9.39D-07 1.04D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-09 5.56D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D-12 1.64D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 9.94D-16 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012595450 -0.003673204 -0.009578366 2 6 -0.012590214 0.003670676 -0.009585442 3 6 0.012105223 -0.005626508 0.009654456 4 6 0.012104953 0.005625527 0.009645124 5 1 -0.000343543 -0.000237847 -0.000302341 6 1 -0.000342849 0.000237671 -0.000302509 7 6 0.000017898 0.000099451 -0.000251533 8 1 -0.000226280 -0.000099353 0.000509299 9 1 0.000388016 0.000045990 -0.000086942 10 6 0.000023761 -0.000098249 -0.000248307 11 1 0.000389456 -0.000045615 -0.000086969 12 1 -0.000225344 0.000099445 0.000510439 13 6 -0.000834268 -0.002803671 0.001501162 14 1 0.000890500 0.000009424 0.000346326 15 6 -0.000831496 0.002802928 0.001498518 16 1 0.000891450 -0.000009968 0.000346540 17 1 -0.000798513 0.000874717 -0.000276981 18 1 -0.000799620 -0.000876070 -0.000277792 19 8 0.000738634 0.000165001 -0.001106622 20 8 0.000738149 -0.000161046 -0.001110783 21 6 0.001146607 0.000000553 -0.000773686 22 1 0.000063761 -0.000000068 0.000014766 23 1 0.000089171 0.000000217 -0.000038355 ------------------------------------------------------------------- Cartesian Forces: Max 0.012595450 RMS 0.003999859 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 = 0.000001074 at pt 47 Maximum DWI gradient std dev = 0.012970521 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 0.79675 # 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 1.078261 1.348495 0.229961 2 6 0 1.077844 -1.348364 0.230959 3 6 0 -0.663406 -0.715206 -0.853690 4 6 0 -0.663428 0.715197 -0.853695 5 1 0 0.976975 2.433335 0.207147 6 1 0 0.976110 -2.433176 0.208887 7 6 0 2.117467 -0.778772 -0.720131 8 1 0 3.111161 -1.145396 -0.429758 9 1 0 1.940661 -1.170763 -1.730582 10 6 0 2.117253 0.777852 -0.721197 11 1 0 1.939434 1.168431 -1.732026 12 1 0 3.111112 1.145151 -0.432256 13 6 0 0.845402 0.692607 1.461379 14 1 0 0.452351 1.247655 2.309569 15 6 0 0.845025 -0.691494 1.461858 16 1 0 0.451625 -1.245740 2.310414 17 1 0 -0.458935 -1.309693 -1.741070 18 1 0 -0.459264 1.309684 -1.741154 19 8 0 -1.759922 -1.143479 -0.099144 20 8 0 -1.759748 1.143328 -0.098788 21 6 0 -2.547515 -0.000061 0.192144 22 1 0 -3.457225 0.000087 -0.432663 23 1 0 -2.815155 -0.000187 1.253592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.696859 0.000000 3 C 2.909736 2.146929 0.000000 4 C 2.146824 2.909774 1.430403 0.000000 5 H 1.089797 3.783119 3.705339 2.601597 0.000000 6 H 3.783109 1.089795 2.601634 3.705323 4.866512 7 C 2.551056 1.519810 2.784803 3.159613 3.532450 8 H 3.284418 2.147585 3.822583 4.229545 4.215177 9 H 3.306678 2.150264 2.785253 3.332724 4.203928 10 C 1.519816 2.551032 3.158930 2.784540 2.214200 11 H 2.150218 3.306041 3.330817 2.784201 2.507330 12 H 2.147642 3.285065 4.229128 3.822253 2.573479 13 C 1.414497 2.394478 3.101287 2.763447 2.149545 14 H 2.174098 3.383958 3.886379 3.396279 2.470070 15 C 2.394478 1.414495 2.763636 3.100967 3.369906 16 H 3.383934 2.174123 3.396514 3.885898 4.270283 17 H 3.648821 2.500417 1.087505 2.220232 4.457314 18 H 2.500157 3.649268 2.220236 1.087511 2.668568 19 O 3.791243 2.864239 1.398251 2.286116 4.514202 20 O 2.864344 3.790672 2.286043 1.398249 3.040949 21 C 3.868628 3.868160 2.270477 2.270497 4.282951 22 H 4.777856 4.777612 2.914504 2.914439 5.098253 23 H 4.245639 4.244856 3.095467 3.095539 4.625724 6 7 8 9 10 6 H 0.000000 7 C 2.214232 0.000000 8 H 2.573847 1.098253 0.000000 9 H 2.507106 1.098147 1.750102 0.000000 10 C 3.532416 1.556624 2.184416 2.201623 0.000000 11 H 4.203178 2.201642 2.902179 2.339195 1.098156 12 H 4.215889 2.184419 2.290549 2.901563 1.098250 13 C 3.369916 2.922685 3.476826 3.854912 2.527550 14 H 4.270328 4.007256 4.505539 4.938282 3.489722 15 C 2.149552 2.527411 2.986572 3.409074 2.922888 16 H 2.470122 3.489597 3.819914 4.307260 4.007481 17 H 2.669063 2.821708 3.806851 2.403636 3.469110 18 H 4.457798 3.470401 4.527153 3.451430 2.821630 19 O 3.040407 3.943701 4.882291 4.044335 4.371607 20 O 4.513420 4.371879 5.391990 4.659484 3.943615 21 C 4.282086 4.816709 5.806821 5.021069 4.816575 22 H 5.097727 5.636173 6.667521 5.673857 5.635865 23 H 4.624342 5.369594 6.266291 5.735270 5.369710 11 12 13 14 15 11 H 0.000000 12 H 1.750078 0.000000 13 C 3.408981 2.987322 0.000000 14 H 4.307225 3.820619 1.087196 0.000000 15 C 3.854601 3.477943 1.384101 2.152465 0.000000 16 H 4.937926 4.506825 2.152466 2.493395 1.087197 17 H 3.448674 4.525979 3.995769 4.876284 3.513008 18 H 2.402871 3.806294 3.512713 4.152499 3.995644 19 O 4.657947 5.392195 3.548824 4.051366 3.070304 20 O 4.043766 4.882262 3.069865 3.271765 3.547820 21 C 5.020011 5.807017 3.688174 3.878077 3.687761 22 H 5.672504 6.667400 4.751797 4.935691 4.751510 23 H 5.734606 6.266939 3.731329 3.653600 3.730710 16 17 18 19 20 16 H 0.000000 17 H 4.153038 0.000000 18 H 4.875973 2.619377 0.000000 19 O 3.272211 2.101456 3.225821 0.000000 20 O 4.049947 3.225913 2.101499 2.286807 0.000000 21 C 3.877322 3.132829 3.132709 1.418646 1.418646 22 H 4.935147 3.523805 3.523487 2.073600 2.073620 23 H 3.652414 4.029216 4.029204 2.061681 2.061660 21 22 23 21 C 0.000000 22 H 1.103611 0.000000 23 H 1.094671 1.804359 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9740495 1.0139263 0.9396849 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.4769358119 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.13D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000029 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.497435106 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.19D-01 1.59D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.50D-02 3.47D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.28D-04 2.18D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-06 1.14D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-09 5.55D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.48D-12 1.55D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.13D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017257514 -0.004964740 -0.013053664 2 6 -0.017249867 0.004961324 -0.013062944 3 6 0.016362720 -0.007598213 0.013095800 4 6 0.016362190 0.007596929 0.013083203 5 1 -0.000450750 -0.000314528 -0.000406634 6 1 -0.000449845 0.000314277 -0.000406810 7 6 -0.000029066 0.000145353 -0.000299389 8 1 -0.000317753 -0.000150990 0.000700232 9 1 0.000528972 0.000067429 -0.000120962 10 6 -0.000022728 -0.000144156 -0.000296208 11 1 0.000530515 -0.000067151 -0.000121156 12 1 -0.000316595 0.000151303 0.000701385 13 6 -0.001195474 -0.003639192 0.001966294 14 1 0.001253936 0.000037761 0.000484750 15 6 -0.001191831 0.003638702 0.001962769 16 1 0.001255117 -0.000038473 0.000485047 17 1 -0.000967606 0.001096398 -0.000378519 18 1 -0.000969178 -0.001098094 -0.000379648 19 8 0.001103904 0.000142043 -0.001428025 20 8 0.001104621 -0.000137416 -0.001430886 21 6 0.001694208 0.000001158 -0.001046499 22 1 0.000101899 0.000000013 0.000007609 23 1 0.000120124 0.000000265 -0.000055744 ------------------------------------------------------------------- Cartesian Forces: Max 0.017257514 RMS 0.005434783 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 = 0.000001338 at pt 17 Maximum DWI gradient std dev = 0.008310390 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 1.06233 # 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 1.063113 1.344149 0.218535 2 6 0 1.062704 -1.344021 0.219525 3 6 0 -0.649164 -0.721687 -0.842088 4 6 0 -0.649186 0.721677 -0.842104 5 1 0 0.972283 2.430360 0.202891 6 1 0 0.971427 -2.430204 0.204630 7 6 0 2.117391 -0.778634 -0.720373 8 1 0 3.107951 -1.147076 -0.422363 9 1 0 1.946161 -1.170066 -1.731935 10 6 0 2.117182 0.777715 -0.721437 11 1 0 1.944949 1.167736 -1.733383 12 1 0 3.107914 1.146836 -0.424850 13 6 0 0.844346 0.689429 1.463033 14 1 0 0.465429 1.248419 2.315052 15 6 0 0.843973 -0.688317 1.463510 16 1 0 0.464715 -1.246512 2.315900 17 1 0 -0.468075 -1.299992 -1.746861 18 1 0 -0.468421 1.299968 -1.746959 19 8 0 -1.759154 -1.143414 -0.100057 20 8 0 -1.758980 1.143265 -0.099703 21 6 0 -2.545970 -0.000060 0.191229 22 1 0 -3.456054 0.000088 -0.432635 23 1 0 -2.813887 -0.000184 1.252942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.688171 0.000000 3 C 2.885220 2.108272 0.000000 4 C 2.108174 2.885261 1.443364 0.000000 5 H 1.090115 3.775501 3.695467 2.576971 0.000000 6 H 3.775492 1.090113 2.577007 3.695455 4.860565 7 C 2.549365 1.521656 2.769816 3.149555 3.530062 8 H 3.286079 2.152637 3.804344 4.217167 4.213084 9 H 3.302331 2.149176 2.780032 3.332614 4.201793 10 C 1.521663 2.549334 3.148878 2.769565 2.212784 11 H 2.149126 3.301686 3.330727 2.779007 2.507879 12 H 2.152693 3.286712 4.216764 3.804032 2.569516 13 C 1.423128 2.393515 3.087945 2.746878 2.152944 14 H 2.182148 3.386549 3.884736 3.389316 2.472874 15 C 2.393512 1.423127 2.747063 3.087630 3.366269 16 H 3.386524 2.182174 3.389552 3.884268 4.271045 17 H 3.633015 2.492367 1.088964 2.222280 4.448785 18 H 2.492131 3.633467 2.222284 1.088972 2.674946 19 O 3.775535 2.846973 1.400194 2.293736 4.508258 20 O 2.847075 3.774970 2.293660 1.400193 3.034464 21 C 3.851380 3.850916 2.277359 2.277383 4.276118 22 H 4.759559 4.759319 2.926986 2.926921 5.091197 23 H 4.231827 4.231052 3.097700 3.097779 4.620090 6 7 8 9 10 6 H 0.000000 7 C 2.212814 0.000000 8 H 2.569877 1.098075 0.000000 9 H 2.507655 1.098087 1.750790 0.000000 10 C 3.530028 1.556350 2.185381 2.200956 0.000000 11 H 4.201048 2.200973 2.903395 2.337803 1.098096 12 H 4.213791 2.185385 2.293914 2.902788 1.098072 13 C 3.366280 2.922861 3.471509 3.857401 2.529786 14 H 4.271087 4.006461 4.496083 4.941634 3.488569 15 C 2.152950 2.529644 2.982042 3.414348 2.923064 16 H 2.472923 3.488439 3.807186 4.311090 4.006689 17 H 2.675417 2.830216 3.816495 2.417775 3.471587 18 H 4.449274 3.472879 4.531337 3.454200 2.830157 19 O 3.033931 3.942773 4.877767 4.048839 4.370679 20 O 4.507485 4.370947 5.388580 4.663020 3.942691 21 C 4.275262 4.814990 5.801635 5.024611 4.814860 22 H 5.090679 5.634935 6.663502 5.678149 5.634632 23 H 4.618718 5.368189 6.260205 5.739004 5.368309 11 12 13 14 15 11 H 0.000000 12 H 1.750766 0.000000 13 C 3.414261 2.982795 0.000000 14 H 4.311069 3.807901 1.087191 0.000000 15 C 3.857098 3.472624 1.377746 2.149271 0.000000 16 H 4.941293 4.497369 2.149272 2.494932 1.087193 17 H 3.451456 4.530162 3.997957 4.885178 3.521661 18 H 2.417028 3.815965 3.521387 4.168293 3.997845 19 O 4.661496 5.388793 3.546940 4.062313 3.070525 20 O 4.048283 4.877744 3.070084 3.284827 3.545939 21 C 5.023568 5.801838 3.686072 3.890739 3.685662 22 H 5.676811 6.663390 4.749968 4.948348 4.749684 23 H 5.738353 6.260860 3.728589 3.666197 3.727975 16 17 18 19 20 16 H 0.000000 17 H 4.168811 0.000000 18 H 4.884888 2.599960 0.000000 19 O 3.285282 2.098420 3.216892 0.000000 20 O 4.060910 3.216997 2.098464 2.286679 0.000000 21 C 3.890000 3.124686 3.124557 1.418162 1.418164 22 H 4.947817 3.513605 3.513274 2.073083 2.073104 23 H 3.665030 4.023823 4.023806 2.061563 2.061541 21 22 23 21 C 0.000000 22 H 1.103385 0.000000 23 H 1.094995 1.803759 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9787562 1.0176692 0.9426870 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.0474631756 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.14D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000065 0.000000 0.000030 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. SCF Done: E(RB3LYP) = -500.501438984 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-01 1.54D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.23D-02 3.61D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.42D-04 2.22D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.11D-06 1.25D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-09 4.61D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.59D-12 1.31D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021757870 -0.006166412 -0.016292389 2 6 -0.021747979 0.006162184 -0.016303729 3 6 0.020338553 -0.009382750 0.016262712 4 6 0.020337727 0.009380887 0.016247046 5 1 -0.000567230 -0.000392082 -0.000512760 6 1 -0.000566125 0.000391765 -0.000512959 7 6 -0.000173364 0.000194690 -0.000333839 8 1 -0.000425873 -0.000208976 0.000894248 9 1 0.000666744 0.000088761 -0.000152860 10 6 -0.000166507 -0.000193375 -0.000330639 11 1 0.000668400 -0.000088576 -0.000153200 12 1 -0.000424500 0.000209517 0.000895422 13 6 -0.001567834 -0.004250559 0.002304883 14 1 0.001624996 0.000076748 0.000606104 15 6 -0.001563449 0.004250257 0.002300727 16 1 0.001626377 -0.000077625 0.000606453 17 1 -0.001042897 0.001295950 -0.000394592 18 1 -0.001044841 -0.001297982 -0.000395977 19 8 0.001581363 0.000061441 -0.001669346 20 8 0.001583024 -0.000055904 -0.001670974 21 6 0.002320378 0.000001658 -0.001311814 22 1 0.000151351 0.000000078 -0.000007840 23 1 0.000149555 0.000000306 -0.000074672 ------------------------------------------------------------------- Cartesian Forces: Max 0.021757870 RMS 0.006779659 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 = 0.000002397 at pt 27 Maximum DWI gradient std dev = 0.005976514 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 1.32791 # 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 1.047774 1.339819 0.207109 2 6 0 1.047371 -1.339694 0.208091 3 6 0 -0.634940 -0.728130 -0.830587 4 6 0 -0.634963 0.728118 -0.830614 5 1 0 0.967449 2.427294 0.198551 6 1 0 0.966603 -2.427140 0.200288 7 6 0 2.117196 -0.778488 -0.720592 8 1 0 3.104396 -1.148928 -0.414753 9 1 0 1.951742 -1.169333 -1.733280 10 6 0 2.116992 0.777570 -0.721654 11 1 0 1.950543 1.167004 -1.734731 12 1 0 3.104370 1.148692 -0.417231 13 6 0 0.843234 0.686485 1.464569 14 1 0 0.479085 1.249393 2.320430 15 6 0 0.842863 -0.685373 1.465043 16 1 0 0.478382 -1.247493 2.321281 17 1 0 -0.475896 -1.290349 -1.751217 18 1 0 -0.476258 1.290309 -1.751329 19 8 0 -1.758257 -1.143412 -0.100908 20 8 0 -1.758082 1.143266 -0.100554 21 6 0 -2.544267 -0.000059 0.190304 22 1 0 -3.454654 0.000088 -0.432756 23 1 0 -2.812620 -0.000182 1.252258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.679514 0.000000 3 C 2.860901 2.069549 0.000000 4 C 2.069456 2.860944 1.456248 0.000000 5 H 1.090471 3.767848 3.685577 2.552274 0.000000 6 H 3.767840 1.090469 2.552308 3.685570 4.854435 7 C 2.547846 1.523788 2.754794 3.139482 3.527575 8 H 3.287897 2.157702 3.785845 4.204646 4.210943 9 H 3.298198 2.148448 2.774966 3.332592 4.199587 10 C 1.523795 2.547808 3.138810 2.754555 2.211292 11 H 2.148394 3.297547 3.330726 2.773966 2.508462 12 H 2.157758 3.288517 4.204256 3.785549 2.565237 13 C 1.431744 2.392867 3.074716 2.730323 2.156072 14 H 2.190367 3.389439 3.883369 3.382588 2.475544 15 C 2.392862 1.431743 2.730503 3.074405 3.362770 16 H 3.389413 2.190394 3.382824 3.882913 4.271912 17 H 3.615853 2.482270 1.090388 2.224191 4.439112 18 H 2.482056 3.616309 2.224195 1.090396 2.679376 19 O 3.759670 2.829410 1.402403 2.301496 4.502121 20 O 2.829508 3.759112 2.301417 1.402402 3.027658 21 C 3.833838 3.833380 2.284258 2.284285 4.268988 22 H 4.740903 4.740668 2.939279 2.939214 5.083785 23 H 4.217888 4.217121 3.100071 3.100155 4.614310 6 7 8 9 10 6 H 0.000000 7 C 2.211320 0.000000 8 H 2.565592 1.097874 0.000000 9 H 2.508239 1.098030 1.751440 0.000000 10 C 3.527540 1.556059 2.186447 2.200256 0.000000 11 H 4.198846 2.200271 2.904696 2.336338 1.098039 12 H 4.211645 2.186451 2.297621 2.904097 1.097871 13 C 3.362780 2.923022 3.466042 3.859934 2.531862 14 H 4.271952 4.005437 4.486137 4.944847 3.487066 15 C 2.156078 2.531718 2.977087 3.419517 2.923226 16 H 2.475589 3.486929 3.793619 4.314669 4.005668 17 H 2.679826 2.836955 3.824216 2.430719 3.472659 18 H 4.439604 3.473953 4.534027 3.456205 2.836914 19 O 3.027134 3.941614 4.872774 4.053321 4.369560 20 O 4.501357 4.369825 5.384846 4.666552 3.941535 21 C 4.268141 4.812995 5.795980 5.028069 4.812869 22 H 5.083276 5.633343 6.658957 5.682256 5.633044 23 H 4.612949 5.366655 6.253768 5.742778 5.366777 11 12 13 14 15 11 H 0.000000 12 H 1.751416 0.000000 13 C 3.419438 2.977843 0.000000 14 H 4.314661 3.794345 1.087183 0.000000 15 C 3.859638 3.467155 1.371858 2.146471 0.000000 16 H 4.944521 4.487424 2.146472 2.496886 1.087184 17 H 3.453471 4.532852 3.998657 4.892912 3.528378 18 H 2.429989 3.823712 3.528125 4.182532 3.998556 19 O 4.665040 5.385067 3.544996 4.073584 3.070477 20 O 4.052777 4.872756 3.070033 3.298081 3.543999 21 C 5.027038 5.796191 3.683783 3.903744 3.683377 22 H 5.680932 6.658854 4.747929 4.961360 4.747647 23 H 5.742138 6.254429 3.725836 3.679368 3.725228 16 17 18 19 20 16 H 0.000000 17 H 4.183028 0.000000 18 H 4.892641 2.580659 0.000000 19 O 3.298543 2.095128 3.207867 0.000000 20 O 4.072196 3.207986 2.095174 2.286678 0.000000 21 C 3.903019 3.116490 3.116352 1.417699 1.417701 22 H 4.960842 3.503794 3.503448 2.072553 2.072576 23 H 3.678218 4.018168 4.018144 2.061483 2.061461 21 22 23 21 C 0.000000 22 H 1.103181 0.000000 23 H 1.095335 1.803185 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9834100 1.0215151 0.9457310 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.6388782923 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.15D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000101 0.000000 0.000061 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.506271429 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.13D-01 1.47D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-02 3.59D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.54D-04 2.23D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-06 1.34D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-09 4.57D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-12 1.31D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.25D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025897476 -0.007232259 -0.019094213 2 6 -0.025885654 0.007227366 -0.019107420 3 6 0.023848415 -0.010796408 0.019013960 4 6 0.023847208 0.010793753 0.018995491 5 1 -0.000699989 -0.000468827 -0.000621422 6 1 -0.000698702 0.000468465 -0.000621665 7 6 -0.000445691 0.000245683 -0.000361381 8 1 -0.000551082 -0.000270641 0.001087949 9 1 0.000797338 0.000107977 -0.000182104 10 6 -0.000438320 -0.000244144 -0.000358060 11 1 0.000799109 -0.000107868 -0.000182578 12 1 -0.000549501 0.000271413 0.001089160 13 6 -0.001930017 -0.004583050 0.002458226 14 1 0.001985645 0.000124580 0.000699934 15 6 -0.001925007 0.004582825 0.002453681 16 1 0.001987174 -0.000125630 0.000700334 17 1 -0.001009416 0.001456218 -0.000325291 18 1 -0.001011645 -0.001458569 -0.000326880 19 8 0.002187100 -0.000080956 -0.001813150 20 8 0.002189457 0.000087458 -0.001813666 21 6 0.003012458 0.000002138 -0.001564498 22 1 0.000210710 0.000000130 -0.000031338 23 1 0.000177887 0.000000345 -0.000095066 ------------------------------------------------------------------- Cartesian Forces: Max 0.025897476 RMS 0.007967290 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 = 0.000003130 at pt 28 Maximum DWI gradient std dev = 0.004590367 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 1.59349 # 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 1.032217 1.335494 0.195728 2 6 0 1.031821 -1.335372 0.196702 3 6 0 -0.620727 -0.734432 -0.819172 4 6 0 -0.620750 0.734418 -0.819210 5 1 0 0.962290 2.424107 0.194041 6 1 0 0.961453 -2.423956 0.195776 7 6 0 2.116835 -0.778333 -0.720797 8 1 0 3.100408 -1.150956 -0.406840 9 1 0 1.957441 -1.168579 -1.734631 10 6 0 2.116635 0.777416 -0.721856 11 1 0 1.956254 1.166251 -1.736085 12 1 0 3.100394 1.150726 -0.409310 13 6 0 0.842068 0.683812 1.465937 14 1 0 0.493326 1.250587 2.325640 15 6 0 0.841700 -0.682699 1.466408 16 1 0 0.492633 -1.248695 2.326495 17 1 0 -0.482185 -1.280874 -1.754108 18 1 0 -0.482563 1.280818 -1.754233 19 8 0 -1.757193 -1.143482 -0.101688 20 8 0 -1.757017 1.143339 -0.101334 21 6 0 -2.542380 -0.000058 0.189361 22 1 0 -3.453003 0.000089 -0.433040 23 1 0 -2.811331 -0.000179 1.251526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.670866 0.000000 3 C 2.836694 2.030774 0.000000 4 C 2.030687 2.836741 1.468849 0.000000 5 H 1.090858 3.760123 3.675447 2.527399 0.000000 6 H 3.760116 1.090857 2.527430 3.675444 4.848064 7 C 2.546503 1.526221 2.739680 3.129293 3.524986 8 H 3.289823 2.162712 3.767009 4.191861 4.208762 9 H 3.294344 2.148171 2.770108 3.332636 4.197320 10 C 1.526229 2.546456 3.128626 2.739453 2.209745 11 H 2.148113 3.293684 3.330789 2.769132 2.509094 12 H 2.162768 3.290430 4.191485 3.766728 2.560668 13 C 1.440236 2.392502 3.061520 2.713723 2.158889 14 H 2.198667 3.392571 3.882171 3.376044 2.478062 15 C 2.392494 1.440237 2.713898 3.061214 3.359421 16 H 3.392544 2.198694 3.376279 3.881728 4.272870 17 H 3.597312 2.469989 1.091741 2.225901 4.428169 18 H 2.469797 3.597771 2.225906 1.091750 2.681508 19 O 3.743606 2.811487 1.404871 2.309296 4.495635 20 O 2.811582 3.743054 2.309214 1.404871 3.020305 21 C 3.815951 3.815499 2.291112 2.291142 4.261374 22 H 4.721848 4.721618 2.951340 2.951274 5.075816 23 H 4.203760 4.203001 3.102526 3.102616 4.608216 6 7 8 9 10 6 H 0.000000 7 C 2.209771 0.000000 8 H 2.561017 1.097649 0.000000 9 H 2.508871 1.097979 1.752060 0.000000 10 C 3.524950 1.555749 2.187615 2.199534 0.000000 11 H 4.196582 2.199546 2.906101 2.334830 1.097987 12 H 4.209460 2.187620 2.301683 2.905510 1.097646 13 C 3.359432 2.923132 3.460313 3.862517 2.533717 14 H 4.272907 4.004132 4.475571 4.947908 3.485148 15 C 2.158894 2.533571 2.971546 3.424559 2.923336 16 H 2.478103 3.485005 3.779042 4.317965 4.004366 17 H 2.681935 2.841687 3.829750 2.442287 3.472170 18 H 4.428664 3.473466 4.535050 3.457390 2.841663 19 O 3.019791 3.940143 4.867183 4.057788 4.368180 20 O 4.494880 4.368442 5.380678 4.670098 3.940067 21 C 4.260537 4.810653 5.789739 5.031459 4.810530 22 H 5.075315 5.631326 6.653780 5.686196 5.631031 23 H 4.606865 5.364923 6.246849 5.746606 5.365048 11 12 13 14 15 11 H 0.000000 12 H 1.752035 0.000000 13 C 3.424486 2.972305 0.000000 14 H 4.317972 3.779779 1.087173 0.000000 15 C 3.862229 3.461426 1.366511 2.144118 0.000000 16 H 4.947596 4.476859 2.144119 2.499283 1.087174 17 H 3.454667 4.533876 3.997790 4.899414 3.533017 18 H 2.441575 3.829272 3.532784 4.195073 3.997700 19 O 4.668598 5.380908 3.542965 4.085134 3.070096 20 O 4.057255 4.867169 3.069648 3.311456 3.541971 21 C 5.030440 5.789957 3.681278 3.917054 3.680876 22 H 5.684885 6.653686 4.745653 4.974693 4.745374 23 H 5.745977 6.247516 3.723055 3.693088 3.722451 16 17 18 19 20 16 H 0.000000 17 H 4.195549 0.000000 18 H 4.899162 2.561691 0.000000 19 O 3.311927 2.091654 3.198877 0.000000 20 O 4.083761 3.199010 2.091700 2.286820 0.000000 21 C 3.916343 3.108371 3.108222 1.417267 1.417270 22 H 4.974187 3.494545 3.494185 2.072033 2.072056 23 H 3.691955 4.012348 4.012319 2.061440 2.061417 21 22 23 21 C 0.000000 22 H 1.103004 0.000000 23 H 1.095687 1.802639 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9880626 1.0255043 0.9488468 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.2620972301 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000138 0.000000 0.000091 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.511815133 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-01 1.40D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-02 3.44D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.62D-04 2.21D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-06 1.36D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.77D-09 4.25D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.43D-12 1.33D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.15D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029521351 -0.008127193 -0.021325154 2 6 -0.029508074 0.008121855 -0.021340014 3 6 0.026768000 -0.011734055 0.021258788 4 6 0.026766304 0.011730426 0.021237832 5 1 -0.000851732 -0.000541914 -0.000731603 6 1 -0.000850291 0.000541509 -0.000731906 7 6 -0.000860748 0.000295000 -0.000384762 8 1 -0.000691380 -0.000332183 0.001276791 9 1 0.000916619 0.000123124 -0.000207652 10 6 -0.000852909 -0.000293139 -0.000381211 11 1 0.000918503 -0.000123063 -0.000208246 12 1 -0.000689602 0.000333183 0.001278058 13 6 -0.002267808 -0.004638124 0.002401574 14 1 0.002320771 0.000178231 0.000759476 15 6 -0.002262298 0.004637815 0.002396931 16 1 0.002322410 -0.000179447 0.000759884 17 1 -0.000870052 0.001566975 -0.000185290 18 1 -0.000872478 -0.001569608 -0.000187040 19 8 0.002923419 -0.000278984 -0.001854433 20 8 0.002926238 0.000286439 -0.001853992 21 6 0.003752555 0.000002591 -0.001799518 22 1 0.000278153 0.000000174 -0.000061861 23 1 0.000205752 0.000000384 -0.000116652 ------------------------------------------------------------------- Cartesian Forces: Max 0.029521351 RMS 0.008953848 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003549 at pt 28 Maximum DWI gradient std dev = 0.003670576 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 1.85907 # 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 1.016430 1.331168 0.184440 2 6 0 1.016042 -1.331049 0.185406 3 6 0 -0.606524 -0.740503 -0.807840 4 6 0 -0.606549 0.740487 -0.807888 5 1 0 0.956645 2.420786 0.189293 6 1 0 0.955816 -2.420637 0.191026 7 6 0 2.116260 -0.778168 -0.720992 8 1 0 3.095910 -1.153156 -0.398554 9 1 0 1.963281 -1.167821 -1.735994 10 6 0 2.116064 0.777252 -0.722050 11 1 0 1.962106 1.165493 -1.737452 12 1 0 3.095906 1.152934 -0.401017 13 6 0 0.840847 0.681426 1.467094 14 1 0 0.508157 1.252008 2.330619 15 6 0 0.840482 -0.680314 1.467563 16 1 0 0.507474 -1.250123 2.331477 17 1 0 -0.486794 -1.271656 -1.755563 18 1 0 -0.487188 1.271584 -1.755700 19 8 0 -1.755925 -1.143629 -0.102391 20 8 0 -1.755747 1.143489 -0.102036 21 6 0 -2.540287 -0.000056 0.188392 22 1 0 -3.451077 0.000091 -0.433500 23 1 0 -2.809997 -0.000177 1.250735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.662217 0.000000 3 C 2.812547 1.991985 0.000000 4 C 1.991904 2.812596 1.480990 0.000000 5 H 1.091267 3.752307 3.664903 2.502269 0.000000 6 H 3.752301 1.091266 2.502297 3.664904 4.841423 7 C 2.545335 1.528959 2.724430 3.118903 3.522305 8 H 3.291805 2.167603 3.747775 4.178713 4.206552 9 H 3.290826 2.148414 2.765496 3.332723 4.195014 10 C 1.528967 2.545281 3.118241 2.724214 2.208167 11 H 2.148353 3.290158 3.330895 2.764545 2.509793 12 H 2.167659 3.292400 4.178349 3.747510 2.555847 13 C 1.448515 2.392378 3.048293 2.697033 2.161378 14 H 2.206965 3.395890 3.881048 3.369636 2.480415 15 C 2.392368 1.448517 2.697203 3.047992 3.356231 16 H 3.395861 2.206991 3.369868 3.880617 4.273907 17 H 3.577427 2.455484 1.092995 2.227363 4.415892 18 H 2.455312 3.577889 2.227369 1.093004 2.681103 19 O 3.727311 2.793162 1.407583 2.317042 4.488670 20 O 2.793253 3.726765 2.316959 1.407584 3.012213 21 C 3.797685 3.797239 2.297863 2.297895 4.253117 22 H 4.702365 4.702141 2.963121 2.963055 5.067114 23 H 4.189393 4.188642 3.105013 3.105108 4.601664 6 7 8 9 10 6 H 0.000000 7 C 2.208192 0.000000 8 H 2.556191 1.097404 0.000000 9 H 2.509569 1.097935 1.752657 0.000000 10 C 3.522269 1.555420 2.188886 2.198802 0.000000 11 H 4.194279 2.198811 2.907627 2.333314 1.097942 12 H 4.207245 2.188891 2.306091 2.907044 1.097401 13 C 3.356243 2.923152 3.454221 3.865145 2.535293 14 H 4.273942 4.002492 4.464265 4.950787 3.482750 15 C 2.161382 2.535144 2.965287 3.429448 2.923356 16 H 2.480452 3.482600 3.763306 4.320933 4.002729 17 H 2.681509 2.844250 3.832920 2.452352 3.470020 18 H 4.416390 3.471317 4.534291 3.457727 2.844243 19 O 3.011708 3.938280 4.860875 4.062233 4.366470 20 O 4.487924 4.366728 5.375972 4.673664 3.938207 21 C 4.252288 4.807896 5.782807 5.034785 4.807777 22 H 5.066623 5.628817 6.647874 5.689972 5.628526 23 H 4.600322 5.362928 6.239331 5.750489 5.363055 11 12 13 14 15 11 H 0.000000 12 H 1.752633 0.000000 13 C 3.429382 2.966050 0.000000 14 H 4.320955 3.764053 1.087162 0.000000 15 C 3.864863 3.455333 1.361741 2.142236 0.000000 16 H 4.950489 4.465556 2.142237 2.502132 1.087164 17 H 3.455015 4.533119 3.995332 4.904659 3.535517 18 H 2.451658 3.832467 3.535302 4.205840 3.995251 19 O 4.672175 5.376211 3.540810 4.096911 3.069323 20 O 4.061712 4.860866 3.068872 3.324883 3.539817 21 C 5.033778 5.783032 3.678527 3.930624 3.678128 22 H 5.688673 6.647789 4.743110 4.988305 4.742834 23 H 5.749871 6.240004 3.720223 3.707325 3.719624 16 17 18 19 20 16 H 0.000000 17 H 4.206296 0.000000 18 H 4.904424 2.543240 0.000000 19 O 3.325361 2.088076 3.190043 0.000000 20 O 4.095551 3.190191 2.088122 2.287118 0.000000 21 C 3.929927 3.100445 3.100287 1.416875 1.416879 22 H 4.987811 3.485995 3.485620 2.071538 2.071563 23 H 3.706209 4.006465 4.006428 2.061432 2.061409 21 22 23 21 C 0.000000 22 H 1.102855 0.000000 23 H 1.096046 1.802119 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9927579 1.0296727 0.9520618 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9268530806 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000174 0.000000 0.000118 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.517933156 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.25D-02 3.21D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.68D-04 2.18D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.15D-06 1.31D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.62D-09 4.05D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-12 1.17D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-15 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032519189 -0.008825989 -0.022915491 2 6 -0.032505046 0.008820436 -0.022931766 3 6 0.029026851 -0.012165328 0.022949630 4 6 0.029024529 0.012160594 0.022926556 5 1 -0.001020696 -0.000607725 -0.000840455 6 1 -0.001019132 0.000607296 -0.000840835 7 6 -0.001417363 0.000338697 -0.000403036 8 1 -0.000842683 -0.000389277 0.001455466 9 1 0.001020593 0.000132572 -0.000227989 10 6 -0.001409115 -0.000336426 -0.000399162 11 1 0.001022580 -0.000132526 -0.000228687 12 1 -0.000840722 0.000390494 0.001456806 13 6 -0.002573690 -0.004458267 0.002141276 14 1 0.002619016 0.000233874 0.000781824 15 6 -0.002567776 0.004457711 0.002136748 16 1 0.002620715 -0.000235260 0.000782242 17 1 -0.000642084 0.001625304 0.000002035 18 1 -0.000644613 -0.001628172 0.000000158 19 8 0.003779553 -0.000518803 -0.001798641 20 8 0.003782636 0.000527143 -0.001797431 21 6 0.004520380 0.000003020 -0.002012399 22 1 0.000351585 0.000000208 -0.000097915 23 1 0.000233670 0.000000425 -0.000138934 ------------------------------------------------------------------- Cartesian Forces: Max 0.032519189 RMS 0.009716627 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 = 0.000003737 at pt 28 Maximum DWI gradient std dev = 0.003015595 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 2.12465 # 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 1.000416 1.326843 0.173292 2 6 0 1.000034 -1.326727 0.174250 3 6 0 -0.592340 -0.746274 -0.796592 4 6 0 -0.592366 0.746255 -0.796653 5 1 0 0.950379 2.417326 0.184257 6 1 0 0.949560 -2.417181 0.185988 7 6 0 2.115428 -0.777995 -0.721182 8 1 0 3.090833 -1.155515 -0.389841 9 1 0 1.969273 -1.167079 -1.737366 10 6 0 2.115236 0.777080 -0.722237 11 1 0 1.968109 1.164751 -1.738829 12 1 0 3.090841 1.155300 -0.392297 13 6 0 0.839569 0.679331 1.468006 14 1 0 0.523582 1.253653 2.335304 15 6 0 0.839207 -0.678219 1.468473 16 1 0 0.522909 -1.251776 2.336164 17 1 0 -0.489641 -1.262764 -1.755656 18 1 0 -0.490050 1.262676 -1.755805 19 8 0 -1.754416 -1.143857 -0.103012 20 8 0 -1.754238 1.143720 -0.102657 21 6 0 -2.537963 -0.000055 0.187392 22 1 0 -3.448851 0.000092 -0.434146 23 1 0 -2.808594 -0.000174 1.249873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.653570 0.000000 3 C 2.788433 1.953232 0.000000 4 C 1.953158 2.788484 1.492529 0.000000 5 H 1.091686 3.744396 3.653822 2.476837 0.000000 6 H 3.744391 1.091685 2.476862 3.653826 4.834508 7 C 2.544343 1.531995 2.709003 3.108244 3.519551 8 H 3.293792 2.172315 3.728094 4.165114 4.204323 9 H 3.287696 2.149230 2.761158 3.332834 4.192701 10 C 1.532004 2.544281 3.107588 2.708799 2.206588 11 H 2.149165 3.287020 3.331025 2.760230 2.510574 12 H 2.172371 3.294375 4.164764 3.727846 2.550824 13 C 1.456513 2.392451 3.034983 2.680223 2.163544 14 H 2.215180 3.399341 3.879918 3.363323 2.482598 15 C 2.392438 1.456517 2.680388 3.034687 3.353203 16 H 3.399311 2.215207 3.363552 3.879499 4.275015 17 H 3.556287 2.438804 1.094127 2.228542 4.402271 18 H 2.438651 3.556750 2.228549 1.094136 2.678039 19 O 3.710768 2.774403 1.410513 2.324655 4.481123 20 O 2.774490 3.710229 2.324571 1.410516 3.003222 21 C 3.779019 3.778579 2.304456 2.304489 4.244087 22 H 4.682438 4.682219 2.974573 2.974505 5.057536 23 H 4.174752 4.174009 3.107486 3.107586 4.594532 6 7 8 9 10 6 H 0.000000 7 C 2.206611 0.000000 8 H 2.551162 1.097143 0.000000 9 H 2.510351 1.097897 1.753241 0.000000 10 C 3.519513 1.555076 2.190251 2.198078 0.000000 11 H 4.191968 2.198084 2.909280 2.331830 1.097905 12 H 4.205011 2.190258 2.310817 2.908706 1.097141 13 C 3.353215 2.923039 3.447673 3.867800 2.536543 14 H 4.275048 4.000459 4.452110 4.953444 3.479805 15 C 2.163547 2.536391 2.958202 3.434157 2.923244 16 H 2.482631 3.479648 3.746279 4.323517 4.000698 17 H 2.678425 2.844561 3.833634 2.460843 3.466166 18 H 4.402770 3.467463 4.531691 3.457212 2.844570 19 O 3.002726 3.935948 4.853746 4.066634 4.364361 20 O 4.480385 4.364616 5.370630 4.677242 3.935877 21 C 4.243267 4.804659 5.775087 5.038037 4.804542 22 H 5.057053 5.625745 6.641148 5.693569 5.625457 23 H 4.593200 5.360602 6.231108 5.754413 5.360731 11 12 13 14 15 11 H 0.000000 12 H 1.753216 0.000000 13 C 3.434098 2.958969 0.000000 14 H 4.323554 3.747038 1.087151 0.000000 15 C 3.867525 3.448784 1.357550 2.140828 0.000000 16 H 4.953159 4.453402 2.140829 2.505430 1.087153 17 H 3.454512 4.530524 3.991308 4.908659 3.535893 18 H 2.460167 3.833206 3.535695 4.214819 3.991236 19 O 4.675764 5.370878 3.538485 4.108858 3.068105 20 O 4.066124 4.853742 3.067650 3.338293 3.537495 21 C 5.037042 5.775320 3.675495 3.944410 3.675100 22 H 5.692283 6.641071 4.740263 5.002149 4.739990 23 H 5.753806 6.231787 3.717311 3.722047 3.716717 16 17 18 19 20 16 H 0.000000 17 H 4.215255 0.000000 18 H 4.908439 2.525440 0.000000 19 O 3.338778 2.084473 3.181469 0.000000 20 O 4.107511 3.181631 2.084519 2.287577 0.000000 21 C 3.943726 3.092813 3.092645 1.416532 1.416536 22 H 5.001667 3.478234 3.477845 2.071081 2.071107 23 H 3.720947 4.000610 4.000567 2.061455 2.061431 21 22 23 21 C 0.000000 22 H 1.102735 0.000000 23 H 1.096407 1.801625 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9975305 1.0340524 0.9554013 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 654.6417385440 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000208 0.000000 0.000142 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.524480355 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.24D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-02 2.93D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.73D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-06 1.17D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-09 3.70D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-12 9.91D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.78D-16 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 389 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034815545 -0.009310559 -0.023844662 2 6 -0.034801126 0.009305018 -0.023862065 3 6 0.030592068 -0.012115019 0.024068119 4 6 0.030589007 0.012109098 0.024043340 5 1 -0.001201167 -0.000662377 -0.000943570 6 1 -0.001199516 0.000661936 -0.000944043 7 6 -0.002101496 0.000373158 -0.000412338 8 1 -0.000999438 -0.000437609 0.001618257 9 1 0.001105535 0.000135153 -0.000241403 10 6 -0.002092885 -0.000370392 -0.000408065 11 1 0.001107612 -0.000135087 -0.000242190 12 1 -0.000997314 0.000439024 0.001619689 13 6 -0.002844653 -0.004106357 0.001705969 14 1 0.002872567 0.000287437 0.000767479 15 6 -0.002838412 0.004105386 0.001701748 16 1 0.002874293 -0.000288984 0.000767888 17 1 -0.000352140 0.001634609 0.000210387 18 1 -0.000354685 -0.001637662 0.000208406 19 8 0.004733998 -0.000781932 -0.001658054 20 8 0.004737184 0.000791050 -0.001656285 21 6 0.005295193 0.000003411 -0.002199411 22 1 0.000428947 0.000000232 -0.000137811 23 1 0.000261975 0.000000467 -0.000161386 ------------------------------------------------------------------- Cartesian Forces: Max 0.034815545 RMS 0.010247620 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 = 0.000003799 at pt 19 Maximum DWI gradient std dev = 0.002558762 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 2.39023 # 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 0.984185 1.322527 0.162330 2 6 0 0.983810 -1.322413 0.163280 3 6 0 -0.578186 -0.751690 -0.785441 4 6 0 -0.578214 0.751668 -0.785512 5 1 0 0.943383 2.413741 0.178899 6 1 0 0.942573 -2.413597 0.180627 7 6 0 2.114293 -0.777816 -0.721365 8 1 0 3.085119 -1.158009 -0.380660 9 1 0 1.975417 -1.166375 -1.738737 10 6 0 2.114105 0.776903 -0.722418 11 1 0 1.974265 1.164047 -1.740205 12 1 0 3.085139 1.157802 -0.383107 13 6 0 0.838230 0.677513 1.468648 14 1 0 0.539614 1.255513 2.339637 15 6 0 0.837871 -0.676402 1.469113 16 1 0 0.538950 -1.253645 2.340500 17 1 0 -0.490710 -1.254239 -1.754505 18 1 0 -0.491132 1.254134 -1.754666 19 8 0 -1.752631 -1.144166 -0.103546 20 8 0 -1.752451 1.144033 -0.103191 21 6 0 -2.535385 -0.000053 0.186354 22 1 0 -3.446293 0.000093 -0.434990 23 1 0 -2.807094 -0.000172 1.248930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.644941 0.000000 3 C 2.764353 1.914583 0.000000 4 C 1.914517 2.764406 1.503358 0.000000 5 H 1.092102 3.736405 3.642125 2.451088 0.000000 6 H 3.736401 1.092101 2.451108 3.642131 4.827338 7 C 2.543522 1.535309 2.693368 3.097262 3.516752 8 H 3.295728 2.176787 3.707930 4.150997 4.202087 9 H 3.285001 2.150652 2.757105 3.332950 4.190424 10 C 1.535319 2.543454 3.096611 2.693176 2.205040 11 H 2.150584 3.284318 3.331160 2.756201 2.511456 12 H 2.176843 3.296300 4.150661 3.707699 2.545654 13 C 1.464177 2.392673 3.021551 2.663278 2.165409 14 H 2.223241 3.402873 3.878717 3.357075 2.484614 15 C 2.392657 1.464181 2.663437 3.021260 3.350338 16 H 3.402841 2.223267 3.357299 3.878310 4.276190 17 H 3.534020 2.420074 1.095123 2.229410 4.387340 18 H 2.419940 3.534483 2.229418 1.095132 2.672301 19 O 3.693972 2.755191 1.413626 2.332064 4.472915 20 O 2.755275 3.693439 2.331979 1.413629 2.993201 21 C 3.759943 3.759508 2.310837 2.310872 4.234180 22 H 4.662055 4.661841 2.985637 2.985567 5.046960 23 H 4.159811 4.159076 3.109899 3.110004 4.586721 6 7 8 9 10 6 H 0.000000 7 C 2.205062 0.000000 8 H 2.545987 1.096872 0.000000 9 H 2.511233 1.097867 1.753819 0.000000 10 C 3.516713 1.554719 2.191700 2.197377 0.000000 11 H 4.189693 2.197380 2.911065 2.330423 1.097874 12 H 4.202771 2.191707 2.315812 2.910500 1.096870 13 C 3.350351 2.922752 3.440581 3.870457 2.537422 14 H 4.276221 3.997971 4.438998 4.955825 3.476244 15 C 2.165411 2.537268 2.950208 3.438661 2.922957 16 H 2.484643 3.476080 3.727846 4.325648 3.998213 17 H 2.672667 2.842604 3.831874 2.467742 3.460607 18 H 4.387838 3.461903 4.527239 3.455862 2.842630 19 O 2.992714 3.933067 4.845700 4.070957 4.361784 20 O 4.472185 4.362036 5.364557 4.680812 3.933000 21 C 4.233370 4.800872 5.766492 5.041192 4.800759 22 H 5.046486 5.622034 6.633512 5.696959 5.621750 23 H 4.585400 5.357877 6.222084 5.758350 5.358009 11 12 13 14 15 11 H 0.000000 12 H 1.753794 0.000000 13 C 3.438609 2.950979 0.000000 14 H 4.325702 3.728617 1.087141 0.000000 15 C 3.870190 3.441692 1.353916 2.139875 0.000000 16 H 4.955555 4.440292 2.139876 2.509159 1.087143 17 H 3.453175 4.526077 3.985783 4.911458 3.534223 18 H 2.467085 3.831471 3.534041 4.222055 3.985720 19 O 4.679344 5.364815 3.535940 4.120922 3.066392 20 O 4.070458 4.845702 3.065933 3.351626 3.534953 21 C 5.040208 5.766733 3.672145 3.958370 3.671753 22 H 5.695684 6.633444 4.737074 5.016182 4.736804 23 H 5.757754 6.222770 3.714286 3.737224 3.713696 16 17 18 19 20 16 H 0.000000 17 H 4.222472 0.000000 18 H 4.911254 2.508374 0.000000 19 O 3.352118 2.080920 3.173235 0.000000 20 O 4.119588 3.173412 2.080966 2.288200 0.000000 21 C 3.957698 3.085549 3.085371 1.416242 1.416247 22 H 5.015712 3.471302 3.470899 2.070670 2.070697 23 H 3.736139 3.994865 3.994815 2.061506 2.061481 21 22 23 21 C 0.000000 22 H 1.102643 0.000000 23 H 1.096765 1.801155 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0024062 1.0386729 0.9588896 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 655.4144501711 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000239 0.000000 0.000162 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.531309920 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.70D-02 1.15D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D-02 2.60D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.78D-04 2.01D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.18D-06 1.06D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.52D-09 3.86D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-12 9.58D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.07D-16 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036356375 -0.009566723 -0.024122787 2 6 -0.036342166 0.009561390 -0.024140945 3 6 0.031449762 -0.011639354 0.024610606 4 6 0.031445925 0.011632217 0.024584594 5 1 -0.001384435 -0.000702093 -0.001035466 6 1 -0.001382736 0.000701655 -0.001036040 7 6 -0.002889991 0.000395711 -0.000407028 8 1 -0.001155265 -0.000473243 0.001759292 9 1 0.001167955 0.000130218 -0.000246221 10 6 -0.002881032 -0.000392364 -0.000402304 11 1 0.001170116 -0.000130094 -0.000247077 12 1 -0.001153001 0.000474828 0.001760835 13 6 -0.003079632 -0.003647369 0.001136962 14 1 0.003076398 0.000335027 0.000719411 15 6 -0.003073119 0.003645839 0.001133176 16 1 0.003078120 -0.000336725 0.000719801 17 1 -0.000030987 0.001602672 0.000415079 18 1 -0.000033480 -0.001605863 0.000413009 19 8 0.005757533 -0.001048355 -0.001448004 20 8 0.005760702 0.001058112 -0.001445897 21 6 0.006056799 0.000003757 -0.002357638 22 1 0.000508197 0.000000248 -0.000179938 23 1 0.000290712 0.000000508 -0.000183420 ------------------------------------------------------------------- Cartesian Forces: Max 0.036356375 RMS 0.010546385 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 = 0.000003824 at pt 19 Maximum DWI gradient std dev = 0.002246443 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 2.65580 # 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 0.967757 1.318234 0.151599 2 6 0 0.967388 -1.318122 0.152541 3 6 0 -0.564083 -0.756709 -0.774400 4 6 0 -0.564112 0.756684 -0.774484 5 1 0 0.935566 2.410049 0.173203 6 1 0 0.934765 -2.409908 0.174928 7 6 0 2.112811 -0.777634 -0.721537 8 1 0 3.078711 -1.160605 -0.370977 9 1 0 1.981705 -1.165733 -1.740087 10 6 0 2.112627 0.776722 -0.722588 11 1 0 1.980565 1.163407 -1.741559 12 1 0 3.078743 1.160407 -0.373416 13 6 0 0.836820 0.675954 1.469000 14 1 0 0.556276 1.257576 2.343566 15 6 0 0.836464 -0.674844 1.469462 16 1 0 0.555621 -1.255717 2.344431 17 1 0 -0.490038 -1.246089 -1.752253 18 1 0 -0.490474 1.245967 -1.752425 19 8 0 -1.750532 -1.144557 -0.103990 20 8 0 -1.750351 1.144427 -0.103634 21 6 0 -2.532524 -0.000051 0.185272 22 1 0 -3.443365 0.000094 -0.436045 23 1 0 -2.805472 -0.000169 1.247893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.636357 0.000000 3 C 2.740328 1.876116 0.000000 4 C 1.876058 2.740381 1.513392 0.000000 5 H 1.092503 3.728365 3.629773 2.425028 0.000000 6 H 3.728361 1.092503 2.425044 3.629782 4.819958 7 C 2.542867 1.538874 2.677497 3.085911 3.513942 8 H 3.297552 2.180955 3.687252 4.136299 4.199854 9 H 3.282782 2.152697 2.753342 3.333056 4.188234 10 C 1.538884 2.542792 3.085266 2.677317 2.203559 11 H 2.152626 3.282092 3.331287 2.752461 2.512460 12 H 2.181012 3.298114 4.135977 3.687038 2.540395 13 C 1.471466 2.393000 3.007972 2.646194 2.167008 14 H 2.231079 3.406438 3.877403 3.350880 2.486469 15 C 2.392982 1.471472 2.646347 3.007686 3.347637 16 H 3.406405 2.231105 3.351098 3.877008 4.277433 17 H 3.510779 2.399483 1.095979 2.229936 4.371163 18 H 2.399368 3.511241 2.229946 1.095988 2.663967 19 O 3.676923 2.735511 1.416876 2.339203 4.463988 20 O 2.735592 3.676395 2.339119 1.416879 2.982044 21 C 3.740452 3.740022 2.316951 2.316986 4.223313 22 H 4.641209 4.641000 2.996248 2.996175 5.035286 23 H 4.144551 4.143823 3.112209 3.112318 4.578151 6 7 8 9 10 6 H 0.000000 7 C 2.203579 0.000000 8 H 2.540724 1.096596 0.000000 9 H 2.512238 1.097841 1.754397 0.000000 10 C 3.513901 1.554355 2.193213 2.196719 0.000000 11 H 4.187505 2.196718 2.912979 2.329140 1.097847 12 H 4.200533 2.193221 2.321013 2.912423 1.096594 13 C 3.347650 2.922246 3.432861 3.873088 2.537892 14 H 4.277462 3.994963 4.424818 4.957872 3.471994 15 C 2.167010 2.537736 2.941233 3.442929 2.922451 16 H 2.486494 3.471824 3.707893 4.327251 3.995207 17 H 2.664313 2.838423 3.827688 2.473079 3.453380 18 H 4.371660 3.454675 4.520958 3.453710 2.838465 19 O 2.981564 3.929556 4.836644 4.075151 4.358666 20 O 4.463266 4.358915 5.357656 4.684342 3.929492 21 C 4.222512 4.796464 5.756931 5.044213 4.796354 22 H 5.034821 5.617602 6.624872 5.700094 5.617322 23 H 4.576840 5.354681 6.212162 5.762259 5.354815 11 12 13 14 15 11 H 0.000000 12 H 1.754373 0.000000 13 C 3.442884 2.942008 0.000000 14 H 4.327321 3.708675 1.087131 0.000000 15 C 3.872827 3.433972 1.350798 2.139347 0.000000 16 H 4.957615 4.426115 2.139348 2.513293 1.087133 17 H 3.451037 4.519802 3.978852 4.913129 3.530634 18 H 2.472441 3.827309 3.530467 4.227642 3.978798 19 O 4.682885 5.357924 3.533121 4.133054 3.064136 20 O 4.074664 4.836650 3.063673 3.364835 3.532136 21 C 5.043241 5.757180 3.668435 3.972473 3.668047 22 H 5.698831 6.624813 4.733494 5.030370 4.733227 23 H 5.761673 6.212855 3.711107 3.752835 3.710522 16 17 18 19 20 16 H 0.000000 17 H 4.228039 0.000000 18 H 4.912939 2.492055 0.000000 19 O 3.365333 2.077480 3.165389 0.000000 20 O 4.131734 3.165580 2.077526 2.288985 0.000000 21 C 3.971814 3.078694 3.078506 1.416008 1.416013 22 H 5.029911 3.465186 3.464769 2.070308 2.070337 23 H 3.751766 3.989288 3.989233 2.061580 2.061554 21 22 23 21 C 0.000000 22 H 1.102573 0.000000 23 H 1.097116 1.800710 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0074033 1.0435635 0.9625510 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.2521925837 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.15D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000268 0.000000 0.000178 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.538275578 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.50D-02 1.07D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.34D-02 2.41D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.82D-04 1.72D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-06 1.14D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-09 4.31D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-12 9.61D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.98D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037097465 -0.009581542 -0.023775150 2 6 -0.037083813 0.009576566 -0.023793568 3 6 0.031589934 -0.010805735 0.024576812 4 6 0.031585379 0.010797404 0.024550109 5 1 -0.001559841 -0.000723386 -0.001110094 6 1 -0.001558128 0.000722963 -0.001110770 7 6 -0.003753429 0.000404572 -0.000380460 8 1 -0.001303271 -0.000492823 0.001872630 9 1 0.001204509 0.000117582 -0.000241085 10 6 -0.003744118 -0.000400560 -0.000375254 11 1 0.001206751 -0.000117360 -0.000241986 12 1 -0.001300896 0.000494544 0.001874306 13 6 -0.003277303 -0.003136927 0.000480600 14 1 0.003227203 0.000373237 0.000642240 15 6 -0.003270560 0.003134734 0.000477320 16 1 0.003228894 -0.000375069 0.000642602 17 1 0.000290964 0.001539169 0.000595726 18 1 0.000288572 -0.001542459 0.000593583 19 8 0.006815485 -0.001298319 -0.001183775 20 8 0.006818554 0.001308553 -0.001181553 21 6 0.006785598 0.000004053 -0.002484965 22 1 0.000587369 0.000000257 -0.000222791 23 1 0.000319612 0.000000547 -0.000204479 ------------------------------------------------------------------- Cartesian Forces: Max 0.037097465 RMS 0.010614485 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 = 0.000003873 at pt 19 Maximum DWI gradient std dev = 0.002028455 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 2.92137 # 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 0.951158 1.313984 0.141143 2 6 0 0.950795 -1.313874 0.142077 3 6 0 -0.550057 -0.761298 -0.763494 4 6 0 -0.550089 0.761269 -0.763589 5 1 0 0.926852 2.406283 0.167163 6 1 0 0.926060 -2.406144 0.168884 7 6 0 2.110929 -0.777450 -0.721691 8 1 0 3.071550 -1.163263 -0.360760 9 1 0 1.988120 -1.165179 -1.741390 10 6 0 2.110749 0.776540 -0.722740 11 1 0 1.986991 1.162855 -1.742867 12 1 0 3.071596 1.163075 -0.363189 13 6 0 0.835328 0.674628 1.469044 14 1 0 0.573617 1.259825 2.347044 15 6 0 0.834975 -0.673518 1.469506 16 1 0 0.572971 -1.257977 2.347912 17 1 0 -0.487711 -1.238289 -1.749059 18 1 0 -0.488159 1.238150 -1.749243 19 8 0 -1.748074 -1.145028 -0.104338 20 8 0 -1.747892 1.144901 -0.103981 21 6 0 -2.529344 -0.000049 0.184140 22 1 0 -3.440020 0.000096 -0.437331 23 1 0 -2.803695 -0.000166 1.246749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.627858 0.000000 3 C 2.716396 1.837922 0.000000 4 C 1.837873 2.716450 1.522567 0.000000 5 H 1.092880 3.720319 3.616760 2.398692 0.000000 6 H 3.720316 1.092879 2.398702 3.616770 4.812428 7 C 2.542369 1.542645 2.661363 3.074154 3.511161 8 H 3.299200 2.184749 3.666035 4.120966 4.197630 9 H 3.281077 2.155365 2.749863 3.333137 4.186193 10 C 1.542657 2.542288 3.073515 2.661195 2.202182 11 H 2.155292 3.280381 3.331389 2.749006 2.513608 12 H 2.184806 3.299752 4.120658 3.665838 2.535106 13 C 1.478349 2.393390 2.994228 2.628981 2.168387 14 H 2.238631 3.409996 3.875955 3.344744 2.488176 15 C 2.393368 1.478356 2.629127 2.993949 3.345103 16 H 3.409961 2.238657 3.344955 3.875571 4.278750 17 H 3.486732 2.377269 1.096698 2.230084 4.353826 18 H 2.377172 3.487192 2.230095 1.096706 2.653187 19 O 3.659625 2.715350 1.420204 2.346007 4.454296 20 O 2.715427 3.659103 2.345924 1.420207 2.969656 21 C 3.720541 3.720117 2.322732 2.322767 4.211415 22 H 4.619890 4.619685 3.006324 3.006249 5.022422 23 H 4.128956 4.128235 3.114367 3.114479 4.568750 6 7 8 9 10 6 H 0.000000 7 C 2.202200 0.000000 8 H 2.535430 1.096320 0.000000 9 H 2.513386 1.097817 1.754983 0.000000 10 C 3.511119 1.553990 2.194767 2.196124 0.000000 11 H 4.185466 2.196120 2.915015 2.328035 1.097823 12 H 4.198304 2.194776 2.326340 2.914469 1.096318 13 C 3.345117 2.921473 3.424429 3.875655 2.537913 14 H 4.278777 3.991359 4.409447 4.959511 3.466974 15 C 2.168388 2.537755 2.931209 3.446929 2.921679 16 H 2.488197 3.466797 3.686295 4.328238 3.991606 17 H 2.653514 2.832099 3.821170 2.476922 3.444540 18 H 4.354320 3.445832 4.512892 3.450798 2.832157 19 O 2.969184 3.925320 4.826475 4.079153 4.354923 20 O 4.453583 4.355169 5.349820 4.687789 3.925260 21 C 4.210622 4.791347 5.746303 5.047046 4.791240 22 H 5.021966 5.612350 6.615120 5.702906 5.612073 23 H 4.567450 5.350930 6.201240 5.766083 5.351067 11 12 13 14 15 11 H 0.000000 12 H 1.754958 0.000000 13 C 3.446892 2.931988 0.000000 14 H 4.328325 3.687088 1.087121 0.000000 15 C 3.875403 3.425539 1.348146 2.139205 0.000000 16 H 4.959269 4.410747 2.139205 2.517802 1.087122 17 H 3.448141 4.511745 3.970626 4.913761 3.525283 18 H 2.476303 3.820816 3.525131 4.231714 3.970580 19 O 4.686343 5.350099 3.529964 4.145219 3.061282 20 O 4.078679 4.826487 3.060815 3.377889 3.528982 21 C 5.046086 5.746560 3.664313 3.986704 3.663928 22 H 5.701656 6.615070 4.729467 5.044694 4.729203 23 H 5.765509 6.201941 3.707729 3.768881 3.707148 16 17 18 19 20 16 H 0.000000 17 H 4.232092 0.000000 18 H 4.913585 2.476438 0.000000 19 O 3.378392 2.074204 3.157948 0.000000 20 O 4.143912 3.158154 2.074250 2.289929 0.000000 21 C 3.986056 3.072257 3.072059 1.415831 1.415837 22 H 5.044246 3.459821 3.459390 2.069994 2.070024 23 H 3.767827 3.983917 3.983855 2.061669 2.061642 21 22 23 21 C 0.000000 22 H 1.102523 0.000000 23 H 1.097455 1.800287 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0125340 1.0487566 0.9664124 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 657.1622186077 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.14D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000293 0.000000 0.000190 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.545231014 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.41D-02 9.89D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-02 2.54D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.84D-04 2.07D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.25D-06 1.32D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.67D-09 5.10D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-12 1.05D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.32D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036997495 -0.009341453 -0.022831332 2 6 -0.036984628 0.009336927 -0.022849406 3 6 0.030997025 -0.009679597 0.023963107 4 6 0.030991897 0.009670145 0.023936342 5 1 -0.001715609 -0.000723257 -0.001161285 6 1 -0.001713909 0.000722853 -0.001162051 7 6 -0.004657076 0.000398222 -0.000325656 8 1 -0.001436051 -0.000493644 0.001952241 9 1 0.001211896 0.000097516 -0.000224992 10 6 -0.004647420 -0.000393473 -0.000319956 11 1 0.001214227 -0.000097157 -0.000225912 12 1 -0.001433601 0.000495458 0.001954074 13 6 -0.003434598 -0.002616302 -0.000216293 14 1 0.003322373 0.000399097 0.000541353 15 6 -0.003427665 0.002613398 -0.000219029 16 1 0.003324012 -0.000401047 0.000541688 17 1 0.000586699 0.001453324 0.000736811 18 1 0.000584438 -0.001456680 0.000734618 19 8 0.007869240 -0.001513645 -0.000878828 20 8 0.007872168 0.001524170 -0.000876704 21 6 0.007461867 0.000004299 -0.002579591 22 1 0.000664229 0.000000260 -0.000265124 23 1 0.000347981 0.000000583 -0.000224076 ------------------------------------------------------------------- Cartesian Forces: Max 0.036997495 RMS 0.010452303 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 = 0.000003975 at pt 19 Maximum DWI gradient std dev = 0.001905840 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 3.18694 # 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 0.934417 1.309804 0.131006 2 6 0 0.934060 -1.309696 0.131931 3 6 0 -0.536146 -0.765426 -0.752754 4 6 0 -0.536179 0.765392 -0.752862 5 1 0 0.917170 2.402483 0.160783 6 1 0 0.916387 -2.402347 0.162499 7 6 0 2.108587 -0.777268 -0.721816 8 1 0 3.063569 -1.165937 -0.349973 9 1 0 1.994636 -1.164744 -1.742613 10 6 0 2.108412 0.776360 -0.722862 11 1 0 1.993520 1.162422 -1.744095 12 1 0 3.063629 1.165759 -0.352392 13 6 0 0.833741 0.673508 1.468767 14 1 0 0.591719 1.262244 2.350028 15 6 0 0.833391 -0.672400 1.469227 16 1 0 0.591081 -1.260407 2.350899 17 1 0 -0.483841 -1.230789 -1.745094 18 1 0 -0.484301 1.230632 -1.745290 19 8 0 -1.745204 -1.145575 -0.104583 20 8 0 -1.745021 1.145452 -0.104226 21 6 0 -2.525797 -0.000047 0.182945 22 1 0 -3.436192 0.000097 -0.438874 23 1 0 -2.801727 -0.000162 1.245479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.619501 0.000000 3 C 2.692613 1.800112 0.000000 4 C 1.800072 2.692667 1.530818 0.000000 5 H 1.093221 3.712330 3.603099 2.372138 0.000000 6 H 3.712328 1.093221 2.372140 3.603110 4.804831 7 C 2.542017 1.546570 2.644941 3.061953 3.508457 8 H 3.300595 2.188084 3.644254 4.104941 4.195417 9 H 3.279924 2.158645 2.746658 3.333175 4.184371 10 C 1.546583 2.541930 3.061320 2.644785 2.200946 11 H 2.158570 3.279222 3.331450 2.745825 2.514924 12 H 2.188142 3.301138 4.104648 3.644076 2.529847 13 C 1.484794 2.393803 2.980314 2.611658 2.169594 14 H 2.245833 3.413507 3.874375 3.338704 2.489751 15 C 2.393779 1.484803 2.611797 2.980042 3.342746 16 H 3.413472 2.245858 3.338908 3.874004 4.280152 17 H 3.462054 2.353697 1.097286 2.229799 4.335419 18 H 2.353617 3.462510 2.229812 1.097294 2.640165 19 O 3.642081 2.694685 1.423538 2.352403 4.443801 20 O 2.694760 3.641565 2.352323 1.423542 2.955946 21 C 3.700201 3.699782 2.328100 2.328135 4.198412 22 H 4.598078 4.597878 3.015762 3.015682 5.008274 23 H 4.113007 4.112294 3.116315 3.116431 4.558449 6 7 8 9 10 6 H 0.000000 7 C 2.200963 0.000000 8 H 2.530165 1.096048 0.000000 9 H 2.514704 1.097793 1.755582 0.000000 10 C 3.508414 1.553628 2.196335 2.195614 0.000000 11 H 4.183646 2.195607 2.917162 2.327166 1.097799 12 H 4.196086 2.196344 2.331697 2.916625 1.096046 13 C 3.342760 2.920383 3.415188 3.878119 2.537440 14 H 4.280178 3.987070 4.392735 4.960661 3.461083 15 C 2.169595 2.537280 2.920062 3.450624 2.920589 16 H 2.489768 3.460899 3.662899 4.328505 3.987319 17 H 2.640472 2.823732 3.812438 2.479357 3.434149 18 H 4.335910 3.435437 4.503091 3.447166 2.823807 19 O 2.955482 3.920247 4.815074 4.082880 4.350455 20 O 4.443097 4.350697 5.340922 4.691093 3.920190 21 C 4.197629 4.785414 5.734485 5.049614 4.785310 22 H 5.007827 5.606152 6.604123 5.705303 5.605879 23 H 4.557159 5.346524 6.189200 5.769751 5.346664 11 12 13 14 15 11 H 0.000000 12 H 1.755557 0.000000 13 C 3.450595 2.920844 0.000000 14 H 4.328609 3.663704 1.087110 0.000000 15 C 3.877874 3.416297 1.345908 2.139408 0.000000 16 H 4.960434 4.394036 2.139408 2.522651 1.087111 17 H 3.444528 4.501955 3.961220 4.913458 3.518346 18 H 2.478759 3.812109 3.518207 4.234437 3.961182 19 O 4.689659 5.341212 3.526393 4.157394 3.057765 20 O 4.082419 4.815092 3.057295 3.390775 3.525415 21 C 5.048668 5.734751 3.659714 4.001067 3.659334 22 H 5.704067 6.604084 4.724924 5.059156 4.724664 23 H 5.769189 6.189908 3.704094 3.785389 3.703518 16 17 18 19 20 16 H 0.000000 17 H 4.234795 0.000000 18 H 4.913296 2.461421 0.000000 19 O 3.391284 2.071128 3.150897 0.000000 20 O 4.156100 3.151118 2.071175 2.291027 0.000000 21 C 4.000432 3.066210 3.066002 1.415709 1.415715 22 H 5.058718 3.455094 3.454649 2.069724 2.069755 23 H 3.784351 3.978763 3.978695 2.061765 2.061737 21 22 23 21 C 0.000000 22 H 1.102488 0.000000 23 H 1.097777 1.799886 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0178050 1.0542914 0.9705060 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.1524692403 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.13D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000314 0.000000 0.000199 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.552028148 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.33D-02 9.12D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.42D-02 2.64D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.86D-04 2.78D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D-06 1.52D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-09 5.38D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.19D-12 1.15D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.60D-16 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036015146 -0.008831936 -0.021320178 2 6 -0.036003222 0.008827903 -0.021337192 3 6 0.029647496 -0.008319027 0.022758703 4 6 0.029641990 0.008308575 0.022732581 5 1 -0.001839420 -0.000699122 -0.001182928 6 1 -0.001837752 0.000698746 -0.001183760 7 6 -0.005560400 0.000374765 -0.000235235 8 1 -0.001545544 -0.000473627 0.001991768 9 1 0.001186736 0.000070720 -0.000197284 10 6 -0.005550434 -0.000369231 -0.000229064 11 1 0.001189162 -0.000070184 -0.000198190 12 1 -0.001543067 0.000475486 0.001993786 13 6 -0.003545634 -0.002113008 -0.000908233 14 1 0.003358956 0.000410027 0.000422592 15 6 -0.003538568 0.002109373 -0.000910421 16 1 0.003360534 -0.000412056 0.000422892 17 1 0.000833802 0.001352547 0.000827703 18 1 0.000831695 -0.001355932 0.000825494 19 8 0.008875875 -0.001677460 -0.000543851 20 8 0.008878654 0.001688078 -0.000542023 21 6 0.008062801 0.000004489 -0.002639768 22 1 0.000736584 0.000000261 -0.000305697 23 1 0.000374901 0.000000613 -0.000241695 ------------------------------------------------------------------- Cartesian Forces: Max 0.036015146 RMS 0.010058110 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 = 0.000004140 at pt 19 Maximum DWI gradient std dev = 0.001889800 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 3.45251 # 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 0.917565 1.305736 0.121239 2 6 0 0.917213 -1.305630 0.122157 3 6 0 -0.522401 -0.769056 -0.742228 4 6 0 -0.522438 0.769017 -0.742348 5 1 0 0.906443 2.398703 0.154076 6 1 0 0.905669 -2.398569 0.155788 7 6 0 2.105710 -0.777092 -0.721892 8 1 0 3.054687 -1.168565 -0.338573 9 1 0 2.001215 -1.164461 -1.743714 10 6 0 2.105540 0.776187 -0.722935 11 1 0 2.000114 1.162142 -1.745201 12 1 0 3.054760 1.168398 -0.340980 13 6 0 0.832038 0.672570 1.468150 14 1 0 0.610710 1.264816 2.352479 15 6 0 0.831692 -0.671464 1.468610 16 1 0 0.610081 -1.262989 2.353352 17 1 0 -0.478557 -1.223514 -1.740530 18 1 0 -0.479029 1.223338 -1.740740 19 8 0 -1.741852 -1.146196 -0.104716 20 8 0 -1.741668 1.146076 -0.104357 21 6 0 -2.521817 -0.000045 0.181674 22 1 0 -3.431793 0.000099 -0.440717 23 1 0 -2.799519 -0.000159 1.244056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.611366 0.000000 3 C 2.669052 1.762828 0.000000 4 C 1.762798 2.669105 1.538073 0.000000 5 H 1.093517 3.704486 3.588823 2.345453 0.000000 6 H 3.704485 1.093517 2.345449 3.588835 4.797272 7 C 2.541797 1.550580 2.628202 3.049267 3.505886 8 H 3.301648 2.190857 3.621892 4.088163 4.193216 9 H 3.279363 2.162514 2.743712 3.333151 4.182855 10 C 1.550593 2.541705 3.048642 2.628059 2.199895 11 H 2.162437 3.278659 3.331450 2.742905 2.516437 12 H 2.190916 3.302184 4.087885 3.621732 2.524678 13 C 1.490766 2.394206 2.966237 2.594265 2.170683 14 H 2.252613 3.416939 3.872698 3.332836 2.491212 15 C 2.394180 1.490776 2.594397 2.965971 3.340586 16 H 3.416902 2.252637 3.333032 3.872338 4.281663 17 H 3.436924 2.329060 1.097753 2.229008 4.316042 18 H 2.328997 3.437376 2.229022 1.097761 2.625136 19 O 3.624295 2.673484 1.426785 2.358301 4.432465 20 O 2.673556 3.623785 2.358224 1.426789 2.940807 21 C 3.679410 3.678997 2.332946 2.332979 4.184223 22 H 4.575739 4.575544 3.024412 3.024329 4.992731 23 H 4.096680 4.095975 3.117979 3.118098 4.547169 6 7 8 9 10 6 H 0.000000 7 C 2.199911 0.000000 8 H 2.524991 1.095784 0.000000 9 H 2.516217 1.097767 1.756200 0.000000 10 C 3.505841 1.553280 2.197880 2.195219 0.000000 11 H 4.182132 2.195209 2.919405 2.326604 1.097772 12 H 4.193879 2.197890 2.336964 2.918878 1.095782 13 C 3.340600 2.918912 3.405024 3.880429 2.536415 14 H 4.281687 3.981981 4.374486 4.961218 3.454193 15 C 2.170683 2.536253 2.907701 3.453962 2.919118 16 H 2.491224 3.454002 3.637509 4.327922 3.982233 17 H 2.625425 2.813423 3.801620 2.480477 3.422260 18 H 4.316528 3.423543 4.491594 3.442848 2.813514 19 O 2.940351 3.914189 4.802288 4.086221 4.345132 20 O 4.431769 4.345370 5.330801 4.694172 3.914136 21 C 4.183449 4.778518 5.721319 5.051812 4.778418 22 H 4.992294 5.598841 6.591709 5.707151 5.598572 23 H 4.545890 5.341334 6.175890 5.773164 5.341476 11 12 13 14 15 11 H 0.000000 12 H 1.756176 0.000000 13 C 3.453941 2.908486 0.000000 14 H 4.328045 3.638324 1.087097 0.000000 15 C 3.880194 3.406132 1.344033 2.139915 0.000000 16 H 4.961007 4.375788 2.139915 2.527805 1.087098 17 H 3.440231 4.490469 3.950750 4.912333 3.509999 18 H 2.479902 3.801317 3.509874 4.236000 3.950720 19 O 4.692752 5.331102 3.522318 4.169572 3.053498 20 O 4.085775 4.802313 3.053023 3.403502 3.521343 21 C 5.050880 5.721594 3.654555 4.015594 3.654179 22 H 5.705930 6.591679 4.719771 5.073784 4.719515 23 H 5.772615 6.176605 3.700134 3.802424 3.699563 16 17 18 19 20 16 H 0.000000 17 H 4.236338 0.000000 18 H 4.912186 2.446852 0.000000 19 O 3.404015 2.068280 3.144199 0.000000 20 O 4.168291 3.144435 2.068326 2.292272 0.000000 21 C 4.014971 3.060500 3.060282 1.415636 1.415642 22 H 5.073357 3.450847 3.450390 2.069490 2.069523 23 H 3.801401 3.973817 3.973742 2.061855 2.061826 21 22 23 21 C 0.000000 22 H 1.102464 0.000000 23 H 1.098078 1.799508 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0232186 1.0602196 0.9748730 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 659.2323415556 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000333 0.000000 0.000204 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.558515550 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.26D-02 8.41D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.46D-02 2.70D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.86D-04 2.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D-06 1.70D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.92D-09 5.55D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-12 1.05D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 9.32D-16 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034109492 -0.008039827 -0.019269442 2 6 -0.034098597 0.008036273 -0.019284647 3 6 0.027512980 -0.006776804 0.020947389 4 6 0.027507348 0.006765533 0.020922677 5 1 -0.001918667 -0.000648948 -0.001169068 6 1 -0.001917047 0.000648602 -0.001169926 7 6 -0.006416545 0.000331838 -0.000100733 8 1 -0.001622520 -0.000431355 0.001984089 9 1 0.001125541 0.000038303 -0.000157890 10 6 -0.006406339 -0.000325496 -0.000094135 11 1 0.001128071 -0.000037556 -0.000158743 12 1 -0.001620080 0.000433198 0.001986315 13 6 -0.003600979 -0.001644150 -0.001551571 14 1 0.003332706 0.000403394 0.000291999 15 6 -0.003593854 0.001639817 -0.001553200 16 1 0.003334217 -0.000405466 0.000292268 17 1 0.001014446 0.001241480 0.000861020 18 1 0.001012512 -0.001244850 0.000858846 19 8 0.009786174 -0.001773953 -0.000186578 20 8 0.009788836 0.001784442 -0.000185221 21 6 0.008561049 0.000004627 -0.002663289 22 1 0.000801416 0.000000261 -0.000343358 23 1 0.000398825 0.000000636 -0.000256800 ------------------------------------------------------------------- Cartesian Forces: Max 0.034109492 RMS 0.009429185 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 = 0.000004355 at pt 19 Maximum DWI gradient std dev = 0.001998200 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 3.71806 # 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 0.900640 1.301836 0.111911 2 6 0 0.900294 -1.301732 0.112821 3 6 0 -0.508903 -0.772138 -0.731990 4 6 0 -0.508943 0.772093 -0.732122 5 1 0 0.894576 2.395014 0.147066 6 1 0 0.893812 -2.394881 0.148773 7 6 0 2.102191 -0.776930 -0.721892 8 1 0 3.044795 -1.171071 -0.326501 9 1 0 2.007803 -1.164373 -1.744635 10 6 0 2.102026 0.776029 -0.722931 11 1 0 2.006717 1.162060 -1.746128 12 1 0 3.044883 1.170915 -0.328894 13 6 0 0.830194 0.671790 1.467171 14 1 0 0.630786 1.267517 2.354353 15 6 0 0.829851 -0.670687 1.467630 16 1 0 0.630166 -1.265704 2.355227 17 1 0 -0.471997 -1.216370 -1.735555 18 1 0 -0.472480 1.216173 -1.735778 19 8 0 -1.737917 -1.146886 -0.104715 20 8 0 -1.737732 1.146771 -0.104357 21 6 0 -2.517308 -0.000043 0.180303 22 1 0 -3.426691 0.000100 -0.442922 23 1 0 -2.797010 -0.000155 1.242443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.603568 0.000000 3 C 2.645817 1.726271 0.000000 4 C 1.726251 2.645870 1.544231 0.000000 5 H 1.093760 3.696908 3.573981 2.318773 0.000000 6 H 3.696907 1.093760 2.318761 3.573993 4.789896 7 C 2.541696 1.554580 2.611118 3.036050 3.503519 8 H 3.302253 2.192934 3.598936 4.070561 4.191022 9 H 3.279445 2.166931 2.741005 3.333031 4.181751 10 C 1.554594 2.541600 3.035433 2.610988 2.199078 11 H 2.166853 3.278740 3.331357 2.740224 2.518177 12 H 2.192995 3.302780 4.070300 3.598796 2.519677 13 C 1.496212 2.394570 2.952019 2.576866 2.171709 14 H 2.258882 3.420254 3.870994 3.327274 2.492579 15 C 2.394542 1.496224 2.576991 2.951760 3.338652 16 H 3.420217 2.258905 3.327461 3.870647 4.283310 17 H 3.411543 2.303685 1.098111 2.227606 4.295798 18 H 2.303639 3.411990 2.227622 1.098118 2.608373 19 O 3.606265 2.651689 1.429820 2.363577 4.420234 20 O 2.651759 3.605761 2.363504 1.429823 2.924101 21 C 3.658133 3.657725 2.337113 2.337144 4.168735 22 H 4.552818 4.552628 3.032062 3.031974 4.975645 23 H 4.079939 4.079241 3.119259 3.119379 4.534809 6 7 8 9 10 6 H 0.000000 7 C 2.199091 0.000000 8 H 2.519984 1.095529 0.000000 9 H 2.517959 1.097737 1.756845 0.000000 10 C 3.503472 1.552959 2.199356 2.194975 0.000000 11 H 4.181033 2.194962 2.921720 2.326434 1.097741 12 H 4.191680 2.199368 2.341988 2.921204 1.095527 13 C 3.338667 2.916979 3.393797 3.882520 2.534753 14 H 4.283332 3.975938 4.354438 4.961046 3.446126 15 C 2.171709 2.534589 2.894005 3.456869 2.917186 16 H 2.492588 3.445928 3.609855 4.326318 3.976192 17 H 2.608642 2.801261 3.788840 2.480361 3.408908 18 H 4.296278 3.410185 4.478417 3.437860 2.801369 19 O 2.923653 3.906943 4.787912 4.089017 4.338773 20 O 4.419547 4.339007 5.319239 4.696907 3.906895 21 C 4.167972 4.770459 5.706588 5.053482 4.770363 22 H 4.975218 5.590183 6.577639 5.708256 5.589918 23 H 4.533542 5.335182 6.161113 5.776181 5.335327 11 12 13 14 15 11 H 0.000000 12 H 1.756821 0.000000 13 C 3.456858 2.894792 0.000000 14 H 4.326460 3.610680 1.087081 0.000000 15 C 3.882295 3.394902 1.342478 2.140687 0.000000 16 H 4.960851 4.355741 2.140686 2.533221 1.087083 17 H 3.435267 4.477306 3.939328 4.910517 3.500424 18 H 2.479809 3.788564 3.500314 4.236627 3.939306 19 O 4.695503 5.319552 3.517613 4.181759 3.048355 20 O 4.088587 4.787944 3.047876 3.416096 3.516643 21 C 5.052566 5.706872 3.648720 4.030347 3.648348 22 H 5.707050 6.577620 4.713883 5.088636 4.713631 23 H 5.775647 6.161836 3.695757 3.820095 3.695192 16 17 18 19 20 16 H 0.000000 17 H 4.236944 0.000000 18 H 4.910384 2.432543 0.000000 19 O 3.416614 2.065677 3.137793 0.000000 20 O 4.180493 3.138045 2.065724 2.293657 0.000000 21 C 4.029737 3.055039 3.054811 1.415604 1.415610 22 H 5.088220 3.446871 3.446400 2.069280 2.069315 23 H 3.819088 3.969048 3.968967 2.061918 2.061887 21 22 23 21 C 0.000000 22 H 1.102446 0.000000 23 H 1.098351 1.799154 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0287709 1.0666131 0.9795697 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4137145348 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000350 0.000000 0.000206 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.564538521 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.22D-02 7.75D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.49D-02 2.74D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.84D-04 2.81D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.34D-06 1.75D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-09 5.77D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-12 1.12D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031247076 -0.006958001 -0.016713815 2 6 -0.031237192 0.006954861 -0.016726465 3 6 0.024571528 -0.005108675 0.018513200 4 6 0.024566076 0.005096827 0.018490685 5 1 -0.001940145 -0.000571578 -0.001113735 6 1 -0.001938581 0.000571261 -0.001114570 7 6 -0.007169910 0.000267001 0.000086617 8 1 -0.001655982 -0.000366146 0.001920971 9 1 0.001024540 0.000002081 -0.000107026 10 6 -0.007159558 -0.000259851 0.000093581 11 1 0.001027178 -0.000001092 -0.000107779 12 1 -0.001653658 0.000367903 0.001923427 13 6 -0.003586871 -0.001218517 -0.002101586 14 1 0.003237140 0.000376163 0.000155871 15 6 -0.003579774 0.001213557 -0.002102621 16 1 0.003238585 -0.000378234 0.000156110 17 1 0.001114663 0.001121791 0.000832437 18 1 0.001112920 -0.001125092 0.000830361 19 8 0.010540788 -0.001787435 0.000187916 20 8 0.010543407 0.001797550 0.000188651 21 6 0.008919466 0.000004713 -0.002646830 22 1 0.000854942 0.000000264 -0.000376695 23 1 0.000417515 0.000000649 -0.000268705 ------------------------------------------------------------------- Cartesian Forces: Max 0.031247076 RMS 0.008565504 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 = 0.000004588 at pt 19 Maximum DWI gradient std dev = 0.002271637 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 3.98360 # 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 0.883699 1.298191 0.103115 2 6 0 0.883358 -1.298089 0.104019 3 6 0 -0.495779 -0.774598 -0.722163 4 6 0 -0.495821 0.774547 -0.722307 5 1 0 0.881447 2.391515 0.139796 6 1 0 0.880694 -2.391385 0.141497 7 6 0 2.097880 -0.776792 -0.721765 8 1 0 3.033756 -1.173348 -0.313688 9 1 0 2.014301 -1.164536 -1.745297 10 6 0 2.097721 0.775895 -0.722800 11 1 0 2.013233 1.162230 -1.746795 12 1 0 3.033860 1.173204 -0.316063 13 6 0 0.828172 0.671152 1.465794 14 1 0 0.652230 1.270316 2.355599 15 6 0 0.827833 -0.670051 1.466252 16 1 0 0.651619 -1.268516 2.356476 17 1 0 -0.464309 -1.209245 -1.730386 18 1 0 -0.464804 1.209027 -1.730624 19 8 0 -1.733253 -1.147640 -0.104549 20 8 0 -1.733067 1.147529 -0.104190 21 6 0 -2.512129 -0.000040 0.178799 22 1 0 -3.420696 0.000102 -0.445591 23 1 0 -2.794114 -0.000151 1.240580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.596281 0.000000 3 C 2.623070 1.690750 0.000000 4 C 1.690740 2.623122 1.549145 0.000000 5 H 1.093941 3.689778 3.558651 2.292308 0.000000 6 H 3.689777 1.093942 2.292288 3.558662 4.782901 7 C 2.541696 1.558439 2.593660 3.022241 3.501452 8 H 3.302269 2.194141 3.575398 4.052059 4.188834 9 H 3.280231 2.171829 2.738495 3.332756 4.181200 10 C 1.558454 2.541598 3.021634 2.593542 2.198550 11 H 2.171750 3.279527 3.331113 2.737741 2.520180 12 H 2.194203 3.302789 4.051814 3.575278 2.514949 13 C 1.501052 2.394866 2.937719 2.559577 2.172731 14 H 2.264518 3.423410 3.869395 3.322246 2.493875 15 C 2.394837 1.501064 2.559695 2.937467 3.336997 16 H 3.423373 2.264540 3.322423 3.869060 4.285128 17 H 3.386162 2.277969 1.098373 2.225454 4.274824 18 H 2.277939 3.386603 2.225471 1.098379 2.590201 19 O 3.587987 2.629218 1.432463 2.368051 4.407038 20 O 2.629285 3.587489 2.367984 1.432467 2.905635 21 C 3.636314 3.635912 2.340372 2.340401 4.151798 22 H 4.529231 4.529045 3.038387 3.038294 4.956811 23 H 4.062736 4.062045 3.120012 3.120133 4.521232 6 7 8 9 10 6 H 0.000000 7 C 2.198562 0.000000 8 H 2.515250 1.095284 0.000000 9 H 2.519964 1.097701 1.757519 0.000000 10 C 3.501404 1.552688 2.200701 2.194933 0.000000 11 H 4.180487 2.194917 2.924070 2.326766 1.097706 12 H 4.189484 2.200713 2.346553 2.923566 1.095283 13 C 3.337012 2.914467 3.381322 3.884296 2.532325 14 H 4.285149 3.968719 4.332234 4.959949 3.436632 15 C 2.172731 2.532159 2.878817 3.459230 2.914675 16 H 2.493881 3.436427 3.579582 4.323454 3.968976 17 H 2.590451 2.787319 3.774226 2.479058 3.394114 18 H 4.275297 3.395382 4.463557 3.432197 2.787444 19 O 2.905196 3.898213 4.771664 4.091027 4.331118 20 O 4.406362 4.331347 5.305937 4.699111 3.898170 21 C 4.151045 4.760940 5.689995 5.054381 4.760848 22 H 4.956394 5.579832 6.561581 5.708311 5.579572 23 H 4.519978 5.327811 6.144608 5.778591 5.327960 11 12 13 14 15 11 H 0.000000 12 H 1.757496 0.000000 13 C 3.459228 2.879606 0.000000 14 H 4.323616 3.580415 1.087064 0.000000 15 C 3.884083 3.382424 1.341203 2.141682 0.000000 16 H 4.959773 4.333536 2.141680 2.538832 1.087065 17 H 3.429633 4.462461 3.927081 4.908173 3.489822 18 H 2.478531 3.773978 3.489725 4.236595 3.927067 19 O 4.697726 5.306263 3.512105 4.193968 3.042149 20 O 4.090615 4.771702 3.041666 3.428598 3.511139 21 C 5.053483 5.690289 3.642042 4.045422 3.641676 22 H 5.707124 6.561573 4.707078 5.103806 4.706830 23 H 5.778073 6.145338 3.690843 3.838572 3.690284 16 17 18 19 20 16 H 0.000000 17 H 4.236892 0.000000 18 H 4.908054 2.418272 0.000000 19 O 3.429121 2.063337 3.131607 0.000000 20 O 4.192717 3.131876 2.063386 2.295169 0.000000 21 C 4.044825 3.049710 3.049472 1.415599 1.415605 22 H 5.103403 3.442884 3.442399 2.069078 2.069115 23 H 3.837584 3.964410 3.964322 2.061924 2.061892 21 22 23 21 C 0.000000 22 H 1.102432 0.000000 23 H 1.098588 1.798827 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0344475 1.0735758 0.9846765 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 661.7120996774 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000364 0.000000 0.000204 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.569942348 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.19D-02 7.25D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.52D-02 2.74D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.82D-04 2.45D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.35D-06 1.63D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.13D-09 5.87D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.55D-12 1.14D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.13D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027419953 -0.005595755 -0.013711146 2 6 -0.027410951 0.005592920 -0.013720562 3 6 0.020832642 -0.003389179 0.015455396 4 6 0.020827722 0.003377057 0.015435823 5 1 -0.001889784 -0.000467567 -0.001011245 6 1 -0.001888278 0.000467276 -0.001011997 7 6 -0.007751349 0.000178464 0.000334963 8 1 -0.001632700 -0.000278469 0.001792501 9 1 0.000879877 -0.000035094 -0.000045825 10 6 -0.007740976 -0.000170534 0.000342227 11 1 0.000882620 0.000036345 -0.000046418 12 1 -0.001630588 0.000280056 0.001795197 13 6 -0.003484247 -0.000840410 -0.002508932 14 1 0.003062407 0.000324641 0.000021020 15 6 -0.003477264 0.000834932 -0.002509306 16 1 0.003063790 -0.000326654 0.000021232 17 1 0.001123512 0.000991801 0.000740119 18 1 0.001121980 -0.000994961 0.000738213 19 8 0.011062163 -0.001701825 0.000577069 20 8 0.011064868 0.001711286 0.000577056 21 6 0.009085223 0.000004749 -0.002584979 22 1 0.000891793 0.000000271 -0.000403929 23 1 0.000427493 0.000000650 -0.000276478 ------------------------------------------------------------------- Cartesian Forces: Max 0.027419953 RMS 0.007477303 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 = 0.000004768 at pt 19 Maximum DWI gradient std dev = 0.002787794 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26550 NET REACTION COORDINATE UP TO THIS POINT = 4.24911 # 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 0.866835 1.294940 0.095000 2 6 0 0.866500 -1.294839 0.095899 3 6 0 -0.483237 -0.776331 -0.712970 4 6 0 -0.483283 0.776272 -0.713125 5 1 0 0.866903 2.388358 0.132358 6 1 0 0.866162 -2.388230 0.134054 7 6 0 2.092549 -0.776698 -0.721428 8 1 0 3.021405 -1.175228 -0.300075 9 1 0 2.020523 -1.165021 -1.745574 10 6 0 2.092397 0.775806 -0.722458 11 1 0 2.019477 1.162726 -1.747077 12 1 0 3.021525 1.175096 -0.302428 13 6 0 0.825924 0.670639 1.463969 14 1 0 0.675431 1.273148 2.356158 15 6 0 0.825590 -0.669543 1.464427 16 1 0 0.674831 -1.271363 2.357037 17 1 0 -0.455682 -1.202028 -1.725317 18 1 0 -0.456188 1.201785 -1.725569 19 8 0 -1.727640 -1.148447 -0.104155 20 8 0 -1.727452 1.148340 -0.103797 21 6 0 -2.506073 -0.000037 0.177106 22 1 0 -3.413516 0.000104 -0.448889 23 1 0 -2.790715 -0.000145 1.238373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589779 0.000000 3 C 2.601091 1.656777 0.000000 4 C 1.656774 2.601141 1.552603 0.000000 5 H 1.094056 3.683377 3.542981 2.266421 0.000000 6 H 3.683377 1.094056 2.266394 3.542991 4.776588 7 C 2.541774 1.561951 2.575800 3.007772 3.499819 8 H 3.301513 2.194247 3.551354 4.032592 4.186648 9 H 3.281786 2.177073 2.736086 3.332208 4.181383 10 C 1.561967 2.541674 3.007177 2.575697 2.198378 11 H 2.176996 3.281089 3.330601 2.735363 2.522474 12 H 2.194311 3.302026 4.032365 3.551254 2.510664 13 C 1.505158 2.395071 2.923472 2.542621 2.173804 14 H 2.269349 3.426344 3.868129 3.318133 2.495124 15 C 2.395041 1.505170 2.542732 2.923228 3.335696 16 H 3.426308 2.269368 3.318300 3.867807 4.287148 17 H 3.361168 2.252466 1.098555 2.222378 4.253358 18 H 2.252451 3.361604 2.222394 1.098561 2.571073 19 O 3.569468 2.605957 1.434455 2.371457 4.392787 20 O 2.606020 3.568977 2.371397 1.434460 2.885151 21 C 3.613892 3.613496 2.342377 2.342402 4.133207 22 H 4.504866 4.504687 3.042881 3.042782 4.935949 23 H 4.045024 4.044341 3.120040 3.120162 4.506261 6 7 8 9 10 6 H 0.000000 7 C 2.198388 0.000000 8 H 2.510958 1.095051 0.000000 9 H 2.522259 1.097661 1.758220 0.000000 10 C 3.499770 1.552504 2.201817 2.195164 0.000000 11 H 4.180679 2.195145 2.926380 2.327748 1.097664 12 H 4.187290 2.201830 2.350326 2.925888 1.095051 13 C 3.335712 2.911199 3.367375 3.885599 2.528928 14 H 4.287168 3.960003 4.307402 4.957635 3.425349 15 C 2.173804 2.528760 2.861955 3.460848 2.911408 16 H 2.495126 3.425137 3.546251 4.318983 3.960263 17 H 2.571304 2.771674 3.757947 2.476564 3.377908 18 H 4.253823 3.379165 4.447008 3.425824 2.771818 19 O 2.884721 3.887553 4.753160 4.091852 4.321774 20 O 4.392122 4.321996 5.290476 4.700467 3.887515 21 C 4.132467 4.749515 5.671136 5.054103 4.749429 22 H 4.935545 5.567266 6.543069 5.706811 5.567013 23 H 4.505021 5.318845 6.126040 5.780041 5.318998 11 12 13 14 15 11 H 0.000000 12 H 1.758198 0.000000 13 C 3.460857 2.862743 0.000000 14 H 4.319165 3.547090 1.087045 0.000000 15 C 3.885400 3.368471 1.340182 2.142843 0.000000 16 H 4.957480 4.308699 2.142842 2.544511 1.087046 17 H 3.423295 4.445930 3.914197 4.905542 3.478457 18 H 2.476066 3.757729 3.478372 4.236289 3.914191 19 O 4.699106 5.290815 3.505535 4.206188 3.034598 20 O 4.091461 4.753204 3.034109 3.441047 3.504576 21 C 5.053227 5.671440 3.634285 4.060941 3.633925 22 H 5.705646 6.543073 4.699095 5.119416 4.698853 23 H 5.779543 6.126776 3.685230 3.858094 3.684678 16 17 18 19 20 16 H 0.000000 17 H 4.236564 0.000000 18 H 4.905439 2.403814 0.000000 19 O 3.441576 2.061289 3.125566 0.000000 20 O 4.204953 3.125853 2.061338 2.296787 0.000000 21 C 4.060360 3.044355 3.044105 1.415596 1.415601 22 H 5.119026 3.438484 3.437985 2.068862 2.068899 23 H 3.857124 3.959843 3.959747 2.061821 2.061787 21 22 23 21 C 0.000000 22 H 1.102416 0.000000 23 H 1.098776 1.798536 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0402080 1.0812578 0.9903095 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 663.1474496744 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000377 0.000000 0.000198 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.574581990 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.17D-02 7.36D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-02 2.71D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.79D-04 2.67D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.35D-06 1.50D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.19D-09 5.87D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.64D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-15 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022689510 -0.003999023 -0.010375847 2 6 -0.022681222 0.003996365 -0.010381518 3 6 0.016388261 -0.001736320 0.011820549 4 6 0.016384208 0.001724292 0.011804522 5 1 -0.001752712 -0.000340854 -0.000857284 6 1 -0.001751262 0.000340585 -0.000857891 7 6 -0.008067897 0.000066565 0.000646867 8 1 -0.001536666 -0.000171508 0.001587525 9 1 0.000688664 -0.000068492 0.000022853 10 6 -0.008057697 -0.000057935 0.000654381 11 1 0.000691497 0.000070015 0.000022498 12 1 -0.001534881 0.000172828 0.001590455 13 6 -0.003268070 -0.000512159 -0.002714229 14 1 0.002793943 0.000244764 -0.000104812 15 6 -0.003261279 0.000506329 -0.002713851 16 1 0.002795273 -0.000246647 -0.000104625 17 1 0.001033420 0.000846114 0.000586446 18 1 0.001032121 -0.000849043 0.000584782 19 8 0.011241878 -0.001501219 0.000980106 20 8 0.011244873 0.001509689 0.000979243 21 6 0.008979908 0.000004730 -0.002468871 22 1 0.000904098 0.000000287 -0.000422550 23 1 0.000423052 0.000000638 -0.000278748 ------------------------------------------------------------------- Cartesian Forces: Max 0.022689510 RMS 0.006199674 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 = 0.000004756 at pt 28 Maximum DWI gradient std dev = 0.003699498 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 4.51453 # 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 0.850239 1.292305 0.087808 2 6 0 0.849910 -1.292206 0.088704 3 6 0 -0.471641 -0.777203 -0.704829 4 6 0 -0.471689 0.777134 -0.704997 5 1 0 0.850807 2.385776 0.124963 6 1 0 0.850080 -2.385651 0.126655 7 6 0 2.085860 -0.776679 -0.720728 8 1 0 3.007591 -1.176445 -0.285701 9 1 0 2.026077 -1.165913 -1.745269 10 6 0 2.085716 0.775795 -0.721752 11 1 0 2.025060 1.163635 -1.746774 12 1 0 3.007728 1.176325 -0.288024 13 6 0 0.823388 0.670245 1.461633 14 1 0 0.700849 1.275874 2.355964 15 6 0 0.823060 -0.669154 1.462092 16 1 0 0.700261 -1.274106 2.356846 17 1 0 -0.446433 -1.194657 -1.720800 18 1 0 -0.446950 1.194387 -1.721068 19 8 0 -1.720746 -1.149278 -0.103413 20 8 0 -1.720557 1.149177 -0.103055 21 6 0 -2.498838 -0.000033 0.175140 22 1 0 -3.404710 0.000107 -0.453092 23 1 0 -2.786675 -0.000139 1.235668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.584512 0.000000 3 C 2.580407 1.625245 0.000000 4 C 1.625249 2.580456 1.554337 0.000000 5 H 1.094102 3.678161 3.527302 2.241776 0.000000 6 H 3.678161 1.094102 2.241743 3.527311 4.771427 7 C 2.541886 1.564774 2.557550 2.992597 3.498810 8 H 3.299758 2.192981 3.527055 4.012190 4.184469 9 H 3.284144 2.182378 2.733534 3.331131 4.182526 10 C 1.564791 2.541788 2.992016 2.557460 2.198628 11 H 2.182303 3.283460 3.329566 2.732844 2.525054 12 H 2.193047 3.300264 4.011982 3.526976 2.507117 13 C 1.508336 2.395174 2.909599 2.526447 2.174967 14 H 2.273130 3.428954 3.867598 3.315579 2.496344 15 C 2.395144 1.508347 2.526553 2.909363 3.334858 16 H 3.428920 2.273146 3.315738 3.867290 4.289370 17 H 3.337274 2.228076 1.098681 2.218209 4.231923 18 H 2.228075 3.337704 2.218225 1.098687 2.551747 19 O 3.550755 2.581785 1.435411 2.373417 4.377402 20 O 2.581842 3.550271 2.373365 1.435416 2.862356 21 C 3.590833 3.590446 2.342620 2.342640 4.112752 22 H 4.479613 4.479443 3.044746 3.044640 4.912737 23 H 4.026802 4.026129 3.119093 3.119213 4.489714 6 7 8 9 10 6 H 0.000000 7 C 2.198635 0.000000 8 H 2.507403 1.094829 0.000000 9 H 2.524842 1.097616 1.758926 0.000000 10 C 3.498761 1.552475 2.202553 2.195763 0.000000 11 H 4.181834 2.195742 2.928494 2.329549 1.097619 12 H 4.185101 2.202566 2.352771 2.928016 1.094829 13 C 3.334873 2.906910 3.351744 3.886150 2.524239 14 H 4.289388 3.949337 4.279406 4.953651 3.411784 15 C 2.174968 2.524070 2.843291 3.461385 2.907121 16 H 2.496343 3.411565 3.509468 4.312405 3.949601 17 H 2.551960 2.754515 3.740337 2.472798 3.360440 18 H 4.232380 3.361683 4.428881 3.418694 2.754677 19 O 2.861939 3.874294 4.731928 4.090801 4.310151 20 O 4.376750 4.310365 5.272311 4.700402 3.874262 21 C 4.112028 4.735527 5.649521 5.051941 4.735447 22 H 4.912350 5.551700 6.521495 5.702874 5.551454 23 H 4.488492 5.307739 6.105062 5.779930 5.307896 11 12 13 14 15 11 H 0.000000 12 H 1.758905 0.000000 13 C 3.461405 2.844074 0.000000 14 H 4.312608 3.510309 1.087027 0.000000 15 C 3.885966 3.352830 1.339399 2.144079 0.000000 16 H 4.953520 4.280695 2.144077 2.549980 1.087029 17 H 3.416210 4.427824 3.901050 4.903038 3.466781 18 H 2.472335 3.740152 3.466709 4.236304 3.901054 19 O 4.699070 5.272663 3.497522 4.218296 3.025273 20 O 4.090435 4.731979 3.024778 3.453409 3.496569 21 C 5.051092 5.649833 3.625125 4.077001 3.624773 22 H 5.701736 6.521509 4.689571 5.135561 4.689337 23 H 5.779456 6.105801 3.678727 3.878930 3.678184 16 17 18 19 20 16 H 0.000000 17 H 4.236557 0.000000 18 H 4.902951 2.389045 0.000000 19 O 3.453945 2.059581 3.119636 0.000000 20 O 4.217081 3.119944 2.059631 2.298455 0.000000 21 C 4.076437 3.038763 3.038501 1.415550 1.415556 22 H 5.135188 3.433067 3.432551 2.068597 2.068636 23 H 3.877983 3.955288 3.955185 2.061519 2.061483 21 22 23 21 C 0.000000 22 H 1.102396 0.000000 23 H 1.098895 1.798299 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0459442 1.0898664 0.9966299 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 664.7418943141 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000383 0.000000 0.000184 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.578343415 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.18D-02 7.45D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.54D-02 2.65D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.75D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.33D-06 1.41D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.22D-09 6.04D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.69D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017277412 -0.002289553 -0.006939231 2 6 -0.017269802 0.002286982 -0.006941026 3 6 0.011512122 -0.000345812 0.007773211 4 6 0.011509144 0.000334295 0.007761015 5 1 -0.001515950 -0.000202099 -0.000652924 6 1 -0.001514560 0.000201853 -0.000653332 7 6 -0.007986094 -0.000062126 0.001005502 8 1 -0.001350806 -0.000054984 0.001297162 9 1 0.000452909 -0.000090226 0.000092152 10 6 -0.007976390 0.000071266 0.001013245 11 1 0.000455791 0.000092001 0.000092136 12 1 -0.001349484 0.000055927 0.001300281 13 6 -0.002910582 -0.000237886 -0.002645312 14 1 0.002412199 0.000134468 -0.000212338 15 6 -0.002904044 0.000231968 -0.002644098 16 1 0.002413478 -0.000136123 -0.000212179 17 1 0.000844152 0.000675523 0.000382705 18 1 0.000843109 -0.000678112 0.000381346 19 8 0.010923306 -0.001175120 0.001395432 20 8 0.010926881 0.001182189 0.001393647 21 6 0.008487152 0.000004646 -0.002284862 22 1 0.000880263 0.000000313 -0.000428938 23 1 0.000394622 0.000000612 -0.000273593 ------------------------------------------------------------------- Cartesian Forces: Max 0.017277412 RMS 0.004817107 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 = 0.000004322 at pt 28 Maximum DWI gradient std dev = 0.005283117 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 4.77979 # 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 0.834309 1.290637 0.081908 2 6 0 0.833988 -1.290541 0.082804 3 6 0 -0.461588 -0.777117 -0.698541 4 6 0 -0.461639 0.777035 -0.698720 5 1 0 0.833243 2.384129 0.118093 6 1 0 0.832533 -2.384006 0.119780 7 6 0 2.077372 -0.776793 -0.719403 8 1 0 2.992381 -1.176598 -0.270959 9 1 0 2.030137 -1.167257 -1.744081 10 6 0 2.077238 0.775919 -0.720419 11 1 0 2.029156 1.165003 -1.745585 12 1 0 2.992532 1.176488 -0.273241 13 6 0 0.820505 0.669966 1.458756 14 1 0 0.728708 1.278198 2.354983 15 6 0 0.820183 -0.668881 1.459216 16 1 0 0.728135 -1.276449 2.355869 17 1 0 -0.437222 -1.187307 -1.717599 18 1 0 -0.437751 1.187006 -1.717883 19 8 0 -1.712134 -1.150063 -0.102079 20 8 0 -1.711941 1.149966 -0.101723 21 6 0 -2.490063 -0.000028 0.172777 22 1 0 -3.393674 0.000112 -0.458667 23 1 0 -2.781931 -0.000132 1.232222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.581178 0.000000 3 C 2.562041 1.597693 0.000000 4 C 1.597701 2.562089 1.554152 0.000000 5 H 1.094091 3.674839 3.512399 2.219606 0.000000 6 H 3.674838 1.094091 2.219570 3.512407 4.768135 7 C 2.541962 1.566358 2.539046 2.976808 3.498669 8 H 3.296822 2.190157 3.503186 3.991229 4.182345 9 H 3.287169 2.187116 2.730212 3.328964 4.184804 10 C 1.566376 2.541868 2.976246 2.538970 2.199310 11 H 2.187047 3.286507 3.327452 2.729562 2.527800 12 H 2.190225 3.297319 3.991039 3.503126 2.504809 13 C 1.510342 2.395206 2.896850 2.511983 2.176211 14 H 2.275561 3.431079 3.868479 3.315598 2.497536 15 C 2.395180 1.510352 2.512084 2.896624 3.334614 16 H 3.431049 2.275572 3.315749 3.868187 4.291680 17 H 3.315904 2.206373 1.098785 2.212995 4.211768 18 H 2.206383 3.316329 2.213008 1.098791 2.533641 19 O 3.532030 2.556688 1.434825 2.373484 4.360955 20 O 2.556736 3.531555 2.373441 1.434831 2.837153 21 C 3.567285 3.566908 2.340464 2.340478 4.090422 22 H 4.453484 4.453325 3.042820 3.042707 4.887025 23 H 4.008304 4.007642 3.116977 3.117096 4.471629 6 7 8 9 10 6 H 0.000000 7 C 2.199315 0.000000 8 H 2.505086 1.094617 0.000000 9 H 2.527591 1.097569 1.759570 0.000000 10 C 3.498622 1.552713 2.202685 2.196824 0.000000 11 H 4.184132 2.196803 2.930088 2.332260 1.097572 12 H 4.182963 2.202699 2.353087 2.929627 1.094617 13 C 3.334628 2.901242 3.334480 3.885455 2.517818 14 H 4.291695 3.936208 4.248036 4.947352 3.395425 15 C 2.176211 2.517648 2.823070 3.460271 2.901455 16 H 2.497534 3.395202 3.469439 4.303106 3.936475 17 H 2.533837 2.736439 3.722238 2.467582 3.342324 18 H 4.212215 3.343549 4.409764 3.410823 2.736622 19 O 2.836753 3.857561 4.707620 4.086693 4.295474 20 O 4.360318 4.295676 5.250922 4.697873 3.857535 21 C 4.089719 4.718137 5.624803 5.046680 4.718065 22 H 4.886659 5.532080 6.496274 5.694977 5.531842 23 H 4.470429 5.293853 6.081637 5.777246 5.294015 11 12 13 14 15 11 H 0.000000 12 H 1.759551 0.000000 13 C 3.460303 2.823842 0.000000 14 H 4.303328 3.470275 1.087012 0.000000 15 C 3.885292 3.335550 1.338847 2.145200 0.000000 16 H 4.947248 4.249307 2.145198 2.554647 1.087013 17 H 3.408396 4.408731 3.888517 4.901431 3.455718 18 H 2.467161 3.722089 3.455658 4.237592 3.888532 19 O 4.696583 5.251287 3.487545 4.229812 3.013604 20 O 4.086358 4.707674 3.013101 3.465345 3.486601 21 C 5.045865 5.625120 3.614207 4.093454 3.613865 22 H 5.693875 6.496297 4.678089 5.152102 4.677865 23 H 5.776802 6.082375 3.671225 3.901193 3.670692 16 17 18 19 20 16 H 0.000000 17 H 4.237823 0.000000 18 H 4.901363 2.374313 0.000000 19 O 3.465890 2.058324 3.113964 0.000000 20 O 4.228619 3.114292 2.058375 2.300029 0.000000 21 C 4.092913 3.032707 3.032430 1.415379 1.415384 22 H 5.151750 3.425709 3.425175 2.068244 2.068284 23 H 3.900274 3.950759 3.950646 2.060866 2.060829 21 22 23 21 C 0.000000 22 H 1.102377 0.000000 23 H 1.098914 1.798148 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0513776 1.0996247 1.0038189 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 666.5045950165 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.94D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000373 0.000000 0.000153 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.581181249 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.20D-02 7.51D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.55D-02 2.58D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.71D-04 2.42D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-06 1.37D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-09 6.23D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011709745 -0.000723181 -0.003827296 2 6 -0.011703053 0.000720743 -0.003825820 3 6 0.006805928 0.000499099 0.003730803 4 6 0.006804006 -0.000509655 0.003722145 5 1 -0.001179537 -0.000073549 -0.000415494 6 1 -0.001178238 0.000073333 -0.000415685 7 6 -0.007322475 -0.000183737 0.001339361 8 1 -0.001066515 0.000047278 0.000928349 9 1 0.000191165 -0.000088631 0.000146542 10 6 -0.007313734 0.000192985 0.001347366 11 1 0.000194001 0.000090576 0.000146973 12 1 -0.001065774 -0.000046818 0.000931530 13 6 -0.002401386 -0.000029343 -0.002236403 14 1 0.001899832 0.000002511 -0.000289259 15 6 -0.002395164 0.000023777 -0.002234380 16 1 0.001901042 -0.000003817 -0.000289138 17 1 0.000575575 0.000470600 0.000159290 18 1 0.000574804 -0.000472741 0.000158261 19 8 0.009899342 -0.000738011 0.001810306 20 8 0.009903852 0.000743198 0.001807572 21 6 0.007453501 0.000004458 -0.002017391 22 1 0.000805211 0.000000347 -0.000418535 23 1 0.000327364 0.000000577 -0.000259095 ------------------------------------------------------------------- Cartesian Forces: Max 0.011709745 RMS 0.003484467 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 = 0.000003252 at pt 28 Maximum DWI gradient std dev = 0.007932547 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26490 NET REACTION COORDINATE UP TO THIS POINT = 5.04469 # 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 0.819762 1.290343 0.077703 2 6 0 0.819451 -1.290251 0.078603 3 6 0 -0.453840 -0.776261 -0.695403 4 6 0 -0.453893 0.776164 -0.695594 5 1 0 0.815028 2.383825 0.112628 6 1 0 0.814341 -2.383707 0.114314 7 6 0 2.066811 -0.777109 -0.717098 8 1 0 2.976528 -1.175325 -0.257122 9 1 0 2.031211 -1.168845 -1.741712 10 6 0 2.066690 0.776249 -0.718100 11 1 0 2.030281 1.166628 -1.743206 12 1 0 2.976691 1.175220 -0.259344 13 6 0 0.817246 0.669793 1.455466 14 1 0 0.757954 1.279613 2.353311 15 6 0 0.816934 -0.668715 1.455930 16 1 0 0.757402 -1.277882 2.354203 17 1 0 -0.429355 -1.180841 -1.716834 18 1 0 -0.429897 1.180506 -1.717135 19 8 0 -1.701462 -1.150642 -0.099684 20 8 0 -1.701263 1.150551 -0.099332 21 6 0 -2.479593 -0.000021 0.169862 22 1 0 -3.379860 0.000119 -0.466347 23 1 0 -2.776907 -0.000121 1.227679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.580594 0.000000 3 C 2.547667 1.576242 0.000000 4 C 1.576250 2.547716 1.552425 0.000000 5 H 1.094050 3.674237 3.499870 2.201808 0.000000 6 H 3.674236 1.094050 2.201773 3.499879 4.767532 7 C 2.541889 1.566002 2.520745 2.960924 3.499559 8 H 3.292912 2.186070 3.481202 3.970939 4.180472 9 H 3.290211 2.190125 2.724768 3.324630 4.187976 10 C 1.566022 2.541803 2.960384 2.520683 2.200243 11 H 2.190062 3.289583 3.323186 2.724165 2.530322 12 H 2.186138 3.293394 3.970765 3.481159 2.504371 13 C 1.511066 2.395314 2.886688 2.500833 2.177413 14 H 2.276472 3.432532 3.871656 3.319315 2.498640 15 C 2.395293 1.511073 2.500933 2.886474 3.335037 16 H 3.432510 2.276480 3.319462 3.871383 4.293726 17 H 3.299607 2.189767 1.098911 2.207579 4.195506 18 H 2.189784 3.300028 2.207589 1.098916 2.519097 19 O 3.513751 2.531062 1.432342 2.371522 4.343991 20 O 2.531096 3.513285 2.371491 1.432349 2.810270 21 C 3.543906 3.543545 2.335574 2.335580 4.067005 22 H 4.426905 4.426763 3.035922 3.035800 4.859460 23 H 3.990459 3.989812 3.114045 3.114159 4.452925 6 7 8 9 10 6 H 0.000000 7 C 2.200246 0.000000 8 H 2.504636 1.094413 0.000000 9 H 2.530117 1.097523 1.760021 0.000000 10 C 3.499515 1.553358 2.202032 2.198278 0.000000 11 H 4.187334 2.198260 2.930627 2.335474 1.097526 12 H 4.181069 2.202047 2.350547 2.930186 1.094413 13 C 3.335049 2.893954 3.316612 3.882814 2.509349 14 H 4.293739 3.920538 4.214635 4.938151 3.376349 15 C 2.177414 2.509181 2.802685 3.456806 2.894169 16 H 2.498638 3.376125 3.428419 4.290804 3.920808 17 H 2.519279 2.719066 3.705513 2.460721 3.325343 18 H 4.195944 3.326542 4.391504 3.402515 2.719272 19 O 2.809894 3.836745 4.680703 4.077920 4.277185 20 O 4.343372 4.277369 5.226502 4.691308 3.836723 21 C 4.066330 4.696845 5.597580 5.036627 4.696781 22 H 4.859126 5.507557 6.467542 5.680908 5.507327 23 H 4.451755 5.277070 6.057041 5.770718 5.277237 11 12 13 14 15 11 H 0.000000 12 H 1.760004 0.000000 13 C 3.456849 2.803433 0.000000 14 H 4.291041 3.429235 1.086978 0.000000 15 C 3.882675 3.317652 1.338508 2.145869 0.000000 16 H 4.938078 4.215873 2.145868 2.557495 1.086979 17 H 3.400165 4.390496 3.878446 4.902001 3.447018 18 H 2.460355 3.705405 3.446968 4.241385 3.878473 19 O 4.690076 5.226877 3.475106 4.239345 2.999084 20 O 4.077622 4.680755 2.998568 3.475609 3.474174 21 C 5.035857 5.597896 3.601468 4.109333 3.601140 22 H 5.679854 6.467569 4.664496 5.168082 4.664286 23 H 5.770313 6.057768 3.663142 3.924285 3.662624 16 17 18 19 20 16 H 0.000000 17 H 4.241597 0.000000 18 H 4.901954 2.361348 0.000000 19 O 3.476171 2.057751 3.109225 0.000000 20 O 4.238178 3.109574 2.057804 2.301193 0.000000 21 C 4.108821 3.026124 3.025831 1.414946 1.414948 22 H 5.167758 3.415239 3.414684 2.067779 2.067820 23 H 3.923401 3.946549 3.946424 2.059653 2.059614 21 22 23 21 C 0.000000 22 H 1.102380 0.000000 23 H 1.098805 1.798131 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0559111 1.1105546 1.0119222 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 668.3853375455 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.61D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000312 0.000000 0.000085 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.583158119 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-02 7.56D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.54D-02 2.51D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.67D-04 2.33D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-06 1.33D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-09 6.20D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.69D-12 1.60D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.25D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006859348 0.000308309 -0.001619322 2 6 -0.006853998 -0.000310357 -0.001616182 3 6 0.003192132 0.000589775 0.000491156 4 6 0.003191122 -0.000598918 0.000485067 5 1 -0.000783106 0.000011700 -0.000195618 6 1 -0.000781975 -0.000011876 -0.000195647 7 6 -0.005906402 -0.000244205 0.001469269 8 1 -0.000711419 0.000094815 0.000534017 9 1 -0.000039023 -0.000055155 0.000158610 10 6 -0.005899110 0.000252831 0.001477595 11 1 -0.000036390 0.000057090 0.000159534 12 1 -0.000711261 -0.000094871 0.000537033 13 6 -0.001807042 0.000090757 -0.001522999 14 1 0.001272676 -0.000111988 -0.000316342 15 6 -0.001801259 -0.000095314 -0.001520528 16 1 0.001273764 0.000111138 -0.000316282 17 1 0.000289322 0.000240535 -0.000023776 18 1 0.000288828 -0.000242176 -0.000024517 19 8 0.008015591 -0.000272333 0.002170047 20 8 0.008021254 0.000275235 0.002166404 21 6 0.005770032 0.000004091 -0.001671804 22 1 0.000669271 0.000000375 -0.000389032 23 1 0.000206337 0.000000542 -0.000236684 ------------------------------------------------------------------- Cartesian Forces: Max 0.008021254 RMS 0.002371218 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 = 0.000001786 at pt 33 Maximum DWI gradient std dev = 0.011821421 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26437 NET REACTION COORDINATE UP TO THIS POINT = 5.30906 # 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 0.807364 1.291463 0.075118 2 6 0 0.807064 -1.291375 0.076025 3 6 0 -0.448664 -0.775394 -0.696563 4 6 0 -0.448718 0.775276 -0.696766 5 1 0 0.798023 2.384905 0.109333 6 1 0 0.797365 -2.384789 0.111019 7 6 0 2.054775 -0.777625 -0.713708 8 1 0 2.961749 -1.172989 -0.246353 9 1 0 2.027853 -1.169927 -1.738335 10 6 0 2.054669 0.776784 -0.714689 11 1 0 2.026995 1.167766 -1.739803 12 1 0 2.961918 1.172880 -0.248488 13 6 0 0.813511 0.669689 1.452172 14 1 0 0.784712 1.279763 2.351205 15 6 0 0.813213 -0.668621 1.452641 16 1 0 0.784187 -1.278050 2.352106 17 1 0 -0.424539 -1.177078 -1.719330 18 1 0 -0.425091 1.176702 -1.719652 19 8 0 -1.688955 -1.150789 -0.095413 20 8 0 -1.688744 1.150700 -0.095068 21 6 0 -2.468096 -0.000012 0.166157 22 1 0 -3.363233 0.000130 -0.477400 23 1 0 -2.773509 -0.000105 1.221425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.582839 0.000000 3 C 2.538699 1.562044 0.000000 4 C 1.562049 2.538748 1.550669 0.000000 5 H 1.094016 3.676442 3.491587 2.189763 0.000000 6 H 3.676441 1.094017 2.189733 3.491597 4.769694 7 C 2.541536 1.563457 2.503498 2.946059 3.501202 8 H 3.289110 2.181882 3.462902 3.953466 4.179334 9 H 3.291906 2.190200 2.715526 3.316939 4.190845 10 C 1.563476 2.541462 2.945549 2.503451 2.200959 11 H 2.190146 3.291328 3.315585 2.714983 2.532015 12 H 2.181946 3.289568 3.953304 3.462872 2.505890 13 C 1.510933 2.395745 2.880696 2.494455 2.178399 14 H 2.276230 3.433321 3.877340 3.326557 2.499501 15 C 2.395733 1.510937 2.494556 2.880496 3.335975 16 H 3.433308 2.276235 3.326704 3.877089 4.295050 17 H 3.291098 2.180186 1.099084 2.204066 4.186453 18 H 2.180209 3.291515 2.204075 1.099089 2.510168 19 O 3.496467 2.505846 1.428504 2.368446 4.327598 20 O 2.505859 3.496007 2.368424 1.428512 2.783712 21 C 3.522050 3.521707 2.328864 2.328861 4.044575 22 H 4.400761 4.400641 3.023935 3.023800 4.831921 23 H 3.975528 3.974899 3.112017 3.112125 4.436312 6 7 8 9 10 6 H 0.000000 7 C 2.200961 0.000000 8 H 2.506139 1.094229 0.000000 9 H 2.531818 1.097491 1.760165 0.000000 10 C 3.501165 1.554410 2.200852 2.199603 0.000000 11 H 4.190249 2.199588 2.929726 2.337693 1.097493 12 H 4.179898 2.200865 2.345870 2.929311 1.094229 13 C 3.335984 2.885566 3.300815 3.877905 2.499446 14 H 4.295059 3.903792 4.183634 4.926532 3.356409 15 C 2.178401 2.499285 2.785171 3.450940 2.885780 16 H 2.499503 3.356193 3.391873 4.276693 3.904061 17 H 2.510337 2.705150 3.692780 2.452476 3.312605 18 H 4.186881 3.313767 4.377481 3.394695 2.705382 19 O 2.783371 3.812748 4.653205 4.063769 4.256026 20 O 4.326996 4.256182 5.200914 4.679608 3.812726 21 C 4.043938 4.672816 5.570392 5.020892 4.672762 22 H 4.831630 5.478645 6.437002 5.658869 5.478426 23 H 4.435184 5.259430 6.035165 5.760359 5.259600 11 12 13 14 15 11 H 0.000000 12 H 1.760150 0.000000 13 C 3.450990 2.785875 0.000000 14 H 4.276933 3.392647 1.086867 0.000000 15 C 3.877794 3.301803 1.338310 2.145794 0.000000 16 H 4.926490 4.184812 2.145793 2.557812 1.086868 17 H 3.392452 4.376502 3.873208 4.905875 3.442667 18 H 2.452185 3.692718 3.442624 4.248072 3.873249 19 O 4.678461 5.201296 3.459984 4.244118 2.981576 20 O 4.063516 4.653245 2.981040 3.481220 3.459064 21 C 5.020183 5.570697 3.587656 4.122259 3.587348 22 H 5.657879 6.437024 4.649381 5.181111 4.649192 23 H 5.760003 6.035865 3.656307 3.946568 3.655810 16 17 18 19 20 16 H 0.000000 17 H 4.248271 0.000000 18 H 4.905850 2.353781 0.000000 19 O 3.481806 2.058287 3.106882 0.000000 20 O 4.242979 3.107248 2.058341 2.301488 0.000000 21 C 4.121783 3.019383 3.019073 1.414131 1.414131 22 H 5.180824 3.400607 3.400028 2.067302 2.067342 23 H 3.945730 3.943471 3.943333 2.057764 2.057723 21 22 23 21 C 0.000000 22 H 1.102468 0.000000 23 H 1.098575 1.798272 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0588274 1.1221195 1.0205842 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 670.2319400971 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.29D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000150 0.000000 -0.000054 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584424894 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.26D-02 7.60D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.52D-02 2.48D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.62D-04 2.30D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.23D-06 1.28D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.11D-09 6.02D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.64D-12 1.59D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003408620 0.000553994 -0.000595257 2 6 -0.003404810 -0.000555340 -0.000592539 3 6 0.001218038 0.000211903 -0.001080050 4 6 0.001217990 -0.000219277 -0.001084584 5 1 -0.000417204 0.000033876 -0.000062872 6 1 -0.000416318 -0.000034010 -0.000062846 7 6 -0.003803794 -0.000193806 0.001165436 8 1 -0.000371723 0.000068784 0.000219332 9 1 -0.000143860 -0.000007212 0.000110871 10 6 -0.003798119 0.000200811 0.001173938 11 1 -0.000141609 0.000008901 0.000112119 12 1 -0.000371917 -0.000069213 0.000221950 13 6 -0.001314617 0.000109584 -0.000786201 14 1 0.000628289 -0.000142979 -0.000270767 15 6 -0.001309539 -0.000112493 -0.000784142 16 1 0.000629186 0.000142598 -0.000270806 17 1 0.000075222 0.000048533 -0.000100331 18 1 0.000075017 -0.000049720 -0.000100866 19 8 0.005463726 0.000067157 0.002344212 20 8 0.005470062 -0.000066426 0.002339736 21 6 0.003592682 0.000003466 -0.001329176 22 1 0.000493058 0.000000362 -0.000347643 23 1 0.000038862 0.000000508 -0.000219514 ------------------------------------------------------------------- Cartesian Forces: Max 0.005470062 RMS 0.001493978 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 = 0.000000759 at pt 26 Maximum DWI gradient std dev = 0.016174282 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26408 NET REACTION COORDINATE UP TO THIS POINT = 5.57314 # 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 0.797643 1.293192 0.073052 2 6 0 0.797358 -1.293109 0.073967 3 6 0 -0.445411 -0.775247 -0.701413 4 6 0 -0.445463 0.775101 -0.701634 5 1 0 0.784273 2.386577 0.107437 6 1 0 0.783654 -2.386465 0.109125 7 6 0 2.043413 -0.778167 -0.710097 8 1 0 2.949978 -1.170924 -0.240074 9 1 0 2.021154 -1.169725 -1.735123 10 6 0 2.043328 0.777351 -0.711040 11 1 0 2.020401 1.167647 -1.736535 12 1 0 2.950147 1.170791 -0.242078 13 6 0 0.808438 0.669606 1.449081 14 1 0 0.801873 1.279157 2.348642 15 6 0 0.808160 -0.668547 1.449556 16 1 0 0.801386 -1.277456 2.349551 17 1 0 -0.424055 -1.177233 -1.724355 18 1 0 -0.424609 1.176804 -1.724702 19 8 0 -1.675370 -1.150338 -0.087657 20 8 0 -1.675140 1.150249 -0.087329 21 6 0 -2.457492 0.000002 0.160629 22 1 0 -3.343662 0.000147 -0.495710 23 1 0 -2.777174 -0.000080 1.211358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.586302 0.000000 3 C 2.534447 1.553663 0.000000 4 C 1.553663 2.534493 1.550348 0.000000 5 H 1.094007 3.679861 3.487620 2.182590 0.000000 6 H 3.679861 1.094007 2.182567 3.487629 4.773042 7 C 2.540825 1.559672 2.488841 2.933805 3.502769 8 H 3.286710 2.178836 3.449357 3.940694 4.179336 9 H 3.291267 2.187626 2.703352 3.306758 4.191919 10 C 1.559688 2.540764 2.933339 2.488810 2.201075 11 H 2.187580 3.290757 3.305532 2.702887 2.532594 12 H 2.178890 3.287125 3.940541 3.449337 2.508247 13 C 1.510772 2.396521 2.878257 2.491780 2.179124 14 H 2.275637 3.433762 3.883186 3.333782 2.499937 15 C 2.396517 1.510774 2.491885 2.878073 3.337010 16 H 3.433758 2.275641 3.333932 3.882957 4.295637 17 H 3.290322 2.176980 1.099299 2.204093 4.185243 18 H 2.177008 3.290727 2.204100 1.099304 2.506328 19 O 3.480296 2.482114 1.424847 2.365789 4.312502 20 O 2.482098 3.479836 2.365770 1.424855 2.759557 21 C 3.503700 3.503383 2.322197 2.322184 4.025868 22 H 4.375599 4.375510 3.007227 3.007078 4.806109 23 H 3.968325 3.967727 3.113952 3.114052 4.427039 6 7 8 9 10 6 H 0.000000 7 C 2.201077 0.000000 8 H 2.508474 1.094093 0.000000 9 H 2.532413 1.097494 1.760082 0.000000 10 C 3.502739 1.555517 2.199908 2.200078 0.000000 11 H 4.191387 2.200068 2.927871 2.337373 1.097496 12 H 4.179845 2.199919 2.341716 2.927495 1.094093 13 C 3.337015 2.878065 3.290440 3.872077 2.490519 14 H 4.295644 3.889715 4.161575 4.915365 3.339862 15 C 2.179127 2.490374 2.773917 3.444519 2.878269 16 H 2.499945 3.339665 3.366594 4.264270 3.889970 17 H 2.506483 2.697475 3.686086 2.445244 3.306839 18 H 4.185655 3.307940 4.370788 3.389405 2.697737 19 O 2.759264 3.788838 4.627905 4.047075 4.234774 20 O 4.311915 4.234886 5.177151 4.664771 3.788809 21 C 4.025283 4.649931 5.547285 5.002040 4.649889 22 H 4.805880 5.447230 6.406767 5.629032 5.447025 23 H 4.425974 5.247424 6.023105 5.750980 5.247595 11 12 13 14 15 11 H 0.000000 12 H 1.760068 0.000000 13 C 3.444569 2.774550 0.000000 14 H 4.264495 3.367292 1.086648 0.000000 15 C 3.871991 3.291337 1.338154 2.145215 0.000000 16 H 4.915346 4.162647 2.145215 2.556613 1.086650 17 H 3.387326 4.369851 3.873054 4.911828 3.442503 18 H 2.445055 3.686080 3.442463 4.255216 3.873106 19 O 4.663752 5.177538 3.441375 4.239662 2.960248 20 O 4.046876 4.627920 2.959684 3.476516 3.440467 21 C 5.001415 5.547565 3.574182 4.128813 3.573902 22 H 5.628133 6.406776 4.633608 5.187646 4.633448 23 H 5.750685 6.023754 3.655352 3.967296 3.654888 16 17 18 19 20 16 H 0.000000 17 H 4.255404 0.000000 18 H 4.911822 2.354037 0.000000 19 O 3.477135 2.060411 3.108040 0.000000 20 O 4.238551 3.108414 2.060467 2.300587 0.000000 21 C 4.128386 3.012294 3.011968 1.413026 1.413021 22 H 5.187409 3.379334 3.378730 2.067201 2.067239 23 H 3.966518 3.942241 3.942089 2.055360 2.055316 21 22 23 21 C 0.000000 22 H 1.102760 0.000000 23 H 1.098284 1.798608 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0603928 1.1332394 1.0290084 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 671.8668223156 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.98D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000149 0.000000 -0.000327 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585137506 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.29D-02 7.63D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.50D-02 2.48D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.56D-04 2.02D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.18D-06 1.24D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.02D-09 5.82D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.56D-12 1.56D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.14D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001200575 0.000278475 -0.000361128 2 6 -0.001198175 -0.000279215 -0.000360065 3 6 0.000354934 -0.000021547 -0.000926219 4 6 0.000355875 0.000016130 -0.000929393 5 1 -0.000152742 0.000014995 -0.000028252 6 1 -0.000152103 -0.000015108 -0.000028239 7 6 -0.001517940 -0.000076475 0.000472116 8 1 -0.000128150 0.000021767 0.000052044 9 1 -0.000088240 0.000012249 0.000037434 10 6 -0.001513630 0.000081164 0.000480068 11 1 -0.000086489 -0.000010946 0.000038619 12 1 -0.000128357 -0.000022291 0.000054151 13 6 -0.001021453 0.000055702 -0.000392173 14 1 0.000121842 -0.000079948 -0.000155841 15 6 -0.001017516 -0.000057000 -0.000391380 16 1 0.000122484 0.000079905 -0.000155990 17 1 -0.000036225 -0.000023755 -0.000064633 18 1 -0.000036150 0.000022964 -0.000064993 19 8 0.002846111 0.000202871 0.002218851 20 8 0.002851349 -0.000203239 0.002213463 21 6 0.001403321 0.000002588 -0.001154757 22 1 0.000349863 0.000000262 -0.000303174 23 1 -0.000128034 0.000000454 -0.000250504 ------------------------------------------------------------------- Cartesian Forces: Max 0.002851349 RMS 0.000786318 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 = 0.000000362 at pt 26 Maximum DWI gradient std dev = 0.018816691 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26262 NET REACTION COORDINATE UP TO THIS POINT = 5.83577 # 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 0.792858 1.294194 0.069919 2 6 0 0.792590 -1.294117 0.070836 3 6 0 -0.444125 -0.775595 -0.705803 4 6 0 -0.444167 0.775413 -0.706045 5 1 0 0.777403 2.387544 0.104658 6 1 0 0.776836 -2.387438 0.106345 7 6 0 2.037714 -0.778405 -0.708734 8 1 0 2.944328 -1.170050 -0.238007 9 1 0 2.017561 -1.168995 -1.734204 10 6 0 2.037660 0.777620 -0.709616 11 1 0 2.016957 1.167035 -1.735524 12 1 0 2.944494 1.169871 -0.239820 13 6 0 0.801204 0.669523 1.445617 14 1 0 0.799774 1.278748 2.345136 15 6 0 0.800953 -0.668471 1.446092 16 1 0 0.799337 -1.277055 2.346046 17 1 0 -0.429437 -1.179277 -1.728428 18 1 0 -0.429972 1.178784 -1.728804 19 8 0 -1.663380 -1.149325 -0.074201 20 8 0 -1.663126 1.149235 -0.073912 21 6 0 -2.452711 0.000020 0.149867 22 1 0 -3.321105 0.000167 -0.530978 23 1 0 -2.800391 -0.000037 1.191464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588311 0.000000 3 C 2.532962 1.549676 0.000000 4 C 1.549672 2.532995 1.551008 0.000000 5 H 1.094011 3.681847 3.486320 2.179092 0.000000 6 H 3.681846 1.094011 2.179075 3.486323 4.774982 7 C 2.540006 1.556927 2.481842 2.928155 3.503316 8 H 3.285747 2.177327 3.443260 3.935198 4.179647 9 H 3.289689 2.185035 2.696715 3.301203 4.191464 10 C 1.556938 2.539960 2.927755 2.481831 2.200714 11 H 2.184997 3.289267 3.300161 2.696355 2.532273 12 H 2.177368 3.286098 3.935063 3.443253 2.509517 13 C 1.510903 2.397077 2.875382 2.488335 2.179525 14 H 2.275280 3.433967 3.882762 3.333233 2.499934 15 C 2.397075 1.510904 2.488443 2.875207 3.337548 16 H 3.433965 2.275284 3.333383 3.882549 4.295763 17 H 3.293344 2.178047 1.099516 2.205968 4.187944 18 H 2.178080 3.293721 2.205976 1.099521 2.506080 19 O 3.467659 2.464506 1.423088 2.364386 4.301030 20 O 2.464458 3.467197 2.364364 1.423093 2.742531 21 C 3.494996 3.494712 2.316931 2.316909 4.016958 22 H 4.354340 4.354289 2.984859 2.984699 4.785538 23 H 3.980494 3.979944 3.122995 3.123083 4.436474 6 7 8 9 10 6 H 0.000000 7 C 2.200716 0.000000 8 H 2.509708 1.094037 0.000000 9 H 2.532118 1.097522 1.759972 0.000000 10 C 3.503292 1.556025 2.199517 2.199885 0.000000 11 H 4.191021 2.199878 2.926523 2.336030 1.097524 12 H 4.180074 2.199525 2.339922 2.926206 1.094037 13 C 3.337552 2.875184 3.288099 3.869229 2.487074 14 H 4.295769 3.884649 4.155520 4.910750 3.333917 15 C 2.179530 2.486953 2.771610 3.441648 2.875360 16 H 2.499943 3.333753 3.360024 4.259599 3.884868 17 H 2.506220 2.699501 3.688323 2.447026 3.309681 18 H 4.188328 3.310680 4.373258 3.391535 2.699793 19 O 2.742293 3.773369 4.610665 4.037985 4.220731 20 O 4.300460 4.220783 5.160875 4.655987 3.773331 21 C 4.016444 4.637570 5.536021 4.989955 4.637542 22 H 4.785390 5.417999 6.380508 5.596074 5.417814 23 H 4.435506 5.255841 6.034410 5.756618 5.256005 11 12 13 14 15 11 H 0.000000 12 H 1.759961 0.000000 13 C 3.441690 2.772137 0.000000 14 H 4.259789 3.360607 1.086413 0.000000 15 C 3.869163 3.288855 1.337994 2.144748 0.000000 16 H 4.910742 4.156423 2.144748 2.555804 1.086414 17 H 3.389701 4.372398 3.873900 4.913937 3.442726 18 H 2.446966 3.688383 3.442686 4.256672 3.873950 19 O 4.655148 5.161260 3.419390 4.220884 2.935209 20 O 4.037856 4.610652 2.934623 3.454626 3.418501 21 C 4.989444 5.536265 3.565833 4.127107 3.565587 22 H 5.595303 6.380495 4.620433 5.185408 4.620309 23 H 5.756401 6.034978 3.672109 3.990919 3.671691 16 17 18 19 20 16 H 0.000000 17 H 4.256852 0.000000 18 H 4.913934 2.358061 0.000000 19 O 3.455270 2.063972 3.111126 0.000000 20 O 4.219811 3.111491 2.064027 2.298560 0.000000 21 C 4.126735 3.002061 3.001727 1.412177 1.412167 22 H 5.185230 3.344655 3.344036 2.068340 2.068372 23 H 3.990222 3.941801 3.941633 2.053184 2.053138 21 22 23 21 C 0.000000 22 H 1.103476 0.000000 23 H 1.098092 1.799431 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0627551 1.1409945 1.0347335 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 672.9650750069 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000550 0.000001 -0.000822 Rot= 1.000000 -0.000001 0.000192 0.000000 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585501478 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.33D-02 7.64D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.48D-02 2.58D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.50D-04 2.12D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.14D-06 1.21D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.95D-09 5.72D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.50D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144557 0.000051883 -0.000337225 2 6 -0.000143060 -0.000052514 -0.000337549 3 6 -0.000017730 -0.000055306 -0.000209353 4 6 -0.000016497 0.000051839 -0.000211248 5 1 -0.000021159 0.000002147 -0.000028003 6 1 -0.000020726 -0.000002251 -0.000028038 7 6 -0.000166475 -0.000004988 -0.000029205 8 1 -0.000017069 0.000003151 0.000005008 9 1 -0.000000377 0.000004269 -0.000003509 10 6 -0.000163438 0.000007828 -0.000022869 11 1 0.000000850 -0.000003338 -0.000002627 12 1 -0.000017184 -0.000003561 0.000006567 13 6 -0.000661381 -0.000010932 -0.000337464 14 1 -0.000083652 -0.000004792 -0.000035571 15 6 -0.000658832 0.000010006 -0.000337699 16 1 -0.000083272 0.000004741 -0.000035657 17 1 -0.000079756 -0.000012110 0.000005163 18 1 -0.000079523 0.000011663 0.000004917 19 8 0.001093059 0.000271951 0.001950466 20 8 0.001095304 -0.000271730 0.001943803 21 6 -0.000031848 0.000001637 -0.001292926 22 1 0.000410946 0.000000030 -0.000210930 23 1 -0.000193623 0.000000379 -0.000456052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001950466 RMS 0.000447440 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 = 0.000000376 at pt 14 Maximum DWI gradient std dev = 0.049097100 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25550 NET REACTION COORDINATE UP TO THIS POINT = 6.09127 # 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 0.792515 1.294447 0.066711 2 6 0 0.792262 -1.294377 0.067621 3 6 0 -0.444725 -0.775990 -0.706326 4 6 0 -0.444757 0.775779 -0.706584 5 1 0 0.776910 2.387803 0.101588 6 1 0 0.776387 -2.387705 0.103264 7 6 0 2.037519 -0.778380 -0.709822 8 1 0 2.943732 -1.169872 -0.238189 9 1 0 2.018705 -1.168748 -1.735421 10 6 0 2.037491 0.777619 -0.710645 11 1 0 2.018230 1.166895 -1.736653 12 1 0 2.943895 1.169651 -0.239829 13 6 0 0.796263 0.669446 1.442446 14 1 0 0.789511 1.278602 2.341938 15 6 0 0.796036 -0.668406 1.442916 16 1 0 0.789114 -1.276925 2.342839 17 1 0 -0.437829 -1.180501 -1.728871 18 1 0 -0.438329 1.179957 -1.729269 19 8 0 -1.656301 -1.148039 -0.059170 20 8 0 -1.656038 1.147950 -0.058939 21 6 0 -2.455007 0.000036 0.133676 22 1 0 -3.298500 0.000174 -0.578987 23 1 0 -2.839700 0.000008 1.161948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588824 0.000000 3 C 2.532796 1.548501 0.000000 4 C 1.548497 2.532815 1.551768 0.000000 5 H 1.094024 3.682368 3.486359 2.178126 0.000000 6 H 3.682368 1.094024 2.178113 3.486355 4.775508 7 C 2.539616 1.556063 2.482247 2.928670 3.503175 8 H 3.285355 2.176658 3.443245 3.935327 4.179427 9 H 3.289157 2.184240 2.698479 3.302777 4.191147 10 C 1.556071 2.539578 2.928330 2.482251 2.200336 11 H 2.184209 3.288808 3.301897 2.698207 2.531921 12 H 2.176689 3.285648 3.935211 3.443248 2.509240 13 C 1.511055 2.397240 2.871682 2.483902 2.179685 14 H 2.275284 3.434057 3.877705 3.327121 2.499930 15 C 2.397237 1.511056 2.484009 2.871513 3.337655 16 H 3.434053 2.275287 3.327266 3.877500 4.295763 17 H 3.295941 2.180246 1.099671 2.207294 4.190341 18 H 2.180281 3.296285 2.207302 1.099675 2.507535 19 O 3.460965 2.456207 1.423076 2.363907 4.295176 20 O 2.456147 3.460513 2.363880 1.423080 2.735368 21 C 3.496625 3.496374 2.312802 2.312774 4.018426 22 H 4.339179 4.339159 2.960181 2.960016 4.772098 23 H 4.008503 4.008009 3.135047 3.135121 4.461591 6 7 8 9 10 6 H 0.000000 7 C 2.200337 0.000000 8 H 2.509400 1.094041 0.000000 9 H 2.531792 1.097541 1.759937 0.000000 10 C 3.503156 1.556000 2.199365 2.199743 0.000000 11 H 4.190781 2.199738 2.926162 2.335643 1.097542 12 H 4.179783 2.199372 2.339523 2.925899 1.094041 13 C 3.337660 2.875617 3.289262 3.869388 2.487599 14 H 4.295770 3.886121 4.158454 4.911751 3.335670 15 C 2.179688 2.487500 2.773117 3.441960 2.875765 16 H 2.499938 3.335535 3.363858 4.260962 3.886304 17 H 2.507664 2.706937 3.695564 2.456571 3.316357 18 H 4.190694 3.317254 4.379880 3.399040 2.707241 19 O 2.735165 3.768859 4.603566 4.039296 4.216239 20 O 4.294631 4.216249 5.153863 4.656331 3.768821 21 C 4.017977 4.636832 5.536547 4.987353 4.636815 22 H 4.772016 5.394104 6.360079 5.565644 5.393936 23 H 4.460726 5.281730 6.064411 5.776231 5.281881 11 12 13 14 15 11 H 0.000000 12 H 1.759927 0.000000 13 C 3.441995 2.773550 0.000000 14 H 4.261119 3.364336 1.086371 0.000000 15 C 3.869334 3.289892 1.337852 2.144557 0.000000 16 H 4.911744 4.159205 2.144555 2.555527 1.086372 17 H 3.397433 4.379100 3.873311 4.911724 3.441641 18 H 2.456605 3.695670 3.441601 4.253474 3.873352 19 O 4.655646 5.154234 3.401937 4.199512 2.915521 20 O 4.039223 4.603539 2.914945 3.429576 3.401086 21 C 4.986937 5.536755 3.568158 4.127718 3.567941 22 H 5.564984 6.360047 4.615323 5.184401 4.615226 23 H 5.776071 6.064900 3.707702 4.024718 3.707330 16 17 18 19 20 16 H 0.000000 17 H 4.253646 0.000000 18 H 4.911715 2.360458 0.000000 19 O 3.430206 2.067276 3.113238 0.000000 20 O 4.198491 3.113581 2.067327 2.295989 0.000000 21 C 4.127391 2.988605 2.988272 1.411807 1.411793 22 H 5.184268 3.301464 3.300851 2.070126 2.070150 23 H 4.024097 3.939469 3.939289 2.051725 2.051680 21 22 23 21 C 0.000000 22 H 1.104250 0.000000 23 H 1.097875 1.800375 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0661939 1.1438351 1.0364632 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4091892588 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.66D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000625 0.000000 -0.001110 Rot= 1.000000 -0.000001 0.000303 0.000000 Ang= -0.03 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585780252 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.37D-02 7.79D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.46D-02 2.81D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.46D-04 2.12D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-06 1.22D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.91D-09 5.71D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.47D-12 1.49D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033021 0.000014480 -0.000256228 2 6 0.000034297 -0.000015143 -0.000257279 3 6 -0.000106159 -0.000057950 0.000088328 4 6 -0.000105115 0.000055707 0.000086990 5 1 0.000004464 0.000001277 -0.000021245 6 1 0.000004775 -0.000001371 -0.000021348 7 6 0.000042179 0.000004542 -0.000146981 8 1 0.000000314 0.000000614 -0.000006264 9 1 0.000011721 0.000001020 -0.000012335 10 6 0.000044157 -0.000002454 -0.000142135 11 1 0.000012568 -0.000000327 -0.000011660 12 1 0.000000209 -0.000000925 -0.000005145 13 6 -0.000278752 -0.000007656 -0.000244839 14 1 -0.000066784 -0.000005062 -0.000030284 15 6 -0.000276953 0.000006394 -0.000245374 16 1 -0.000066524 0.000004801 -0.000030294 17 1 -0.000083549 -0.000005496 0.000031089 18 1 -0.000083247 0.000005209 0.000030842 19 8 0.000480628 0.000341628 0.001788256 20 8 0.000480884 -0.000340392 0.001780582 21 6 -0.000475787 0.000000992 -0.001573987 22 1 0.000562056 -0.000000187 -0.000115775 23 1 -0.000168405 0.000000300 -0.000684914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788256 RMS 0.000401463 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 = 0.000000766 at pt 17 Maximum DWI gradient std dev = 0.099633419 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26315 NET REACTION COORDINATE UP TO THIS POINT = 6.35442 # 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 0.793014 1.294625 0.064467 2 6 0 0.792775 -1.294562 0.065364 3 6 0 -0.445944 -0.776418 -0.704766 4 6 0 -0.445966 0.776189 -0.705038 5 1 0 0.777763 2.387997 0.099480 6 1 0 0.777276 -2.387907 0.101136 7 6 0 2.037789 -0.778335 -0.711705 8 1 0 2.943834 -1.169799 -0.239702 9 1 0 2.019468 -1.168667 -1.737336 10 6 0 2.037778 0.777595 -0.712480 11 1 0 2.019085 1.166898 -1.738497 12 1 0 2.943993 1.169548 -0.241210 13 6 0 0.794753 0.669372 1.440210 14 1 0 0.783692 1.278470 2.339642 15 6 0 0.794542 -0.668350 1.440673 16 1 0 0.783325 -1.276818 2.340530 17 1 0 -0.446122 -1.181274 -1.727332 18 1 0 -0.446582 1.180693 -1.727746 19 8 0 -1.651753 -1.146508 -0.044956 20 8 0 -1.651495 1.146427 -0.044792 21 6 0 -2.459513 0.000048 0.114015 22 1 0 -3.274075 0.000169 -0.632396 23 1 0 -2.884154 0.000051 1.126010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589187 0.000000 3 C 2.532973 1.547901 0.000000 4 C 1.547897 2.532984 1.552607 0.000000 5 H 1.094039 3.682748 3.486803 2.177772 0.000000 6 H 3.682748 1.094040 2.177761 3.486795 4.775905 7 C 2.539502 1.555759 2.483743 2.930125 3.503049 8 H 3.285108 2.176164 3.444072 3.936261 4.179094 9 H 3.289148 2.184114 2.701540 3.305521 4.191132 10 C 1.555765 2.539470 2.929828 2.483756 2.200072 11 H 2.184089 3.288850 3.304761 2.701328 2.531822 12 H 2.176188 3.285356 3.936158 3.444081 2.508634 13 C 1.511163 2.397341 2.868895 2.480500 2.179798 14 H 2.275252 3.434082 3.873369 3.321810 2.499883 15 C 2.397335 1.511165 2.480603 2.868732 3.337715 16 H 3.434076 2.275255 3.321947 3.873174 4.295720 17 H 3.297889 2.182076 1.099795 2.208335 4.192235 18 H 2.182110 3.298202 2.208342 1.099799 2.509056 19 O 3.456586 2.451491 1.423478 2.363555 4.291403 20 O 2.451432 3.456156 2.363525 1.423481 2.731960 21 C 3.501045 3.500823 2.308195 2.308162 4.022744 22 H 4.324632 4.324634 2.933709 2.933544 4.759701 23 H 4.040342 4.039901 3.146349 3.146408 4.490623 6 7 8 9 10 6 H 0.000000 7 C 2.200073 0.000000 8 H 2.508771 1.094051 0.000000 9 H 2.531713 1.097549 1.759932 0.000000 10 C 3.503033 1.555930 2.199272 2.199682 0.000000 11 H 4.190821 2.199679 2.926038 2.335565 1.097551 12 H 4.179396 2.199277 2.339347 2.925814 1.094051 13 C 3.337720 2.876062 3.289864 3.869769 2.488152 14 H 4.295727 3.887664 4.160920 4.912981 3.337523 15 C 2.179801 2.488069 2.773908 3.442456 2.876188 16 H 2.499888 3.337410 3.367025 4.262481 3.887819 17 H 2.509176 2.713608 3.702023 2.465643 3.322175 18 H 4.192558 3.322985 4.385659 3.406022 2.713909 19 O 2.731776 3.767337 4.599771 4.042587 4.214309 20 O 4.290890 4.214297 5.149751 4.658362 3.767304 21 C 4.022351 4.638256 5.539840 4.985446 4.638244 22 H 4.759666 5.369195 6.339198 5.532510 5.369040 23 H 4.489853 5.311178 6.099112 5.797428 5.311313 11 12 13 14 15 11 H 0.000000 12 H 1.759924 0.000000 13 C 3.442485 2.774272 0.000000 14 H 4.262613 3.367427 1.086325 0.000000 15 C 3.869724 3.290401 1.337722 2.144381 0.000000 16 H 4.912974 4.161560 2.144379 2.555288 1.086326 17 H 3.404597 4.384951 3.872722 4.909487 3.440725 18 H 2.465729 3.702150 3.440684 4.250504 3.872754 19 O 4.657787 5.150099 3.389473 4.183088 2.901739 20 O 4.042550 4.599742 2.901196 3.410732 3.388675 21 C 4.985096 5.540018 3.577294 4.135959 3.577101 22 H 5.531931 6.339152 4.615071 5.189657 4.614995 23 H 5.797300 6.099534 3.752475 4.069441 3.752143 16 17 18 19 20 16 H 0.000000 17 H 4.250667 0.000000 18 H 4.909471 2.361966 0.000000 19 O 3.411324 2.070058 3.114496 0.000000 20 O 4.182132 3.114812 2.070103 2.292935 0.000000 21 C 4.135669 2.973184 2.972860 1.411503 1.411488 22 H 5.189555 3.254536 3.253943 2.071685 2.071703 23 H 4.068889 3.934601 3.934413 2.050506 2.050465 21 22 23 21 C 0.000000 22 H 1.104826 0.000000 23 H 1.097476 1.801119 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0694457 1.1448503 1.0368374 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.6346152904 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.60D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000524 0.000000 -0.001206 Rot= 1.000000 -0.000001 0.000323 0.000000 Ang= -0.04 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.586060274 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.40D-02 8.73D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-02 3.15D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.43D-04 2.05D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-06 1.22D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.89D-09 6.02D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052300 0.000015412 -0.000165622 2 6 0.000053489 -0.000016067 -0.000166887 3 6 -0.000121580 -0.000055501 0.000229619 4 6 -0.000120710 0.000053890 0.000228445 5 1 0.000007768 0.000001385 -0.000013003 6 1 0.000008022 -0.000001438 -0.000013172 7 6 0.000005637 0.000003414 -0.000195041 8 1 0.000000855 0.000000444 -0.000016644 9 1 0.000000822 0.000000336 -0.000016461 10 6 0.000006902 -0.000001714 -0.000191196 11 1 0.000001412 0.000000238 -0.000015957 12 1 0.000000790 -0.000000640 -0.000015772 13 6 -0.000008849 -0.000006200 -0.000157786 14 1 -0.000025711 -0.000003808 -0.000019490 15 6 -0.000007376 0.000004433 -0.000158490 16 1 -0.000025500 0.000003557 -0.000019576 17 1 -0.000077921 -0.000004836 0.000038235 18 1 -0.000077571 0.000004632 0.000037987 19 8 0.000211434 0.000381590 0.001642854 20 8 0.000210701 -0.000379646 0.001634710 21 6 -0.000597368 0.000000583 -0.001782854 22 1 0.000637947 -0.000000298 -0.000064070 23 1 -0.000135493 0.000000234 -0.000799830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001782854 RMS 0.000393790 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 = 0.000000970 at pt 12 Maximum DWI gradient std dev = 0.113349890 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26484 NET REACTION COORDINATE UP TO THIS POINT = 6.61925 # 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 0.793602 1.294853 0.063197 2 6 0 0.793376 -1.294798 0.064080 3 6 0 -0.447312 -0.776888 -0.701982 4 6 0 -0.447327 0.776645 -0.702266 5 1 0 0.778850 2.388242 0.098388 6 1 0 0.778395 -2.388159 0.100021 7 6 0 2.037474 -0.778309 -0.714042 8 1 0 2.943806 -1.169729 -0.242539 9 1 0 2.018616 -1.168622 -1.739675 10 6 0 2.037474 0.777586 -0.714779 11 1 0 2.018298 1.166923 -1.740778 12 1 0 2.943959 1.169457 -0.243943 13 6 0 0.795705 0.669302 1.438895 14 1 0 0.782571 1.278326 2.338298 15 6 0 0.795510 -0.668302 1.439350 16 1 0 0.782230 -1.276706 2.339171 17 1 0 -0.453681 -1.181844 -1.724608 18 1 0 -0.454098 1.181232 -1.725039 19 8 0 -1.648711 -1.144788 -0.031940 20 8 0 -1.648464 1.144718 -0.031844 21 6 0 -2.464390 0.000058 0.092466 22 1 0 -3.247600 0.000155 -0.687402 23 1 0 -2.929316 0.000088 1.086048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589651 0.000000 3 C 2.533274 1.547381 0.000000 4 C 1.547377 2.533280 1.553533 0.000000 5 H 1.094054 3.683228 3.487422 2.177567 0.000000 6 H 3.683228 1.094054 2.177558 3.487412 4.776401 7 C 2.539551 1.555639 2.484815 2.931254 3.503030 8 H 3.284969 2.175777 3.444575 3.936941 4.178806 9 H 3.289334 2.184185 2.703898 3.307742 4.191274 10 C 1.555645 2.539522 2.930992 2.484832 2.199906 11 H 2.184164 3.289075 3.307073 2.703725 2.531873 12 H 2.175797 3.285185 3.936849 3.444587 2.508051 13 C 1.511245 2.397459 2.867038 2.478148 2.179907 14 H 2.275188 3.434116 3.870377 3.318036 2.499824 15 C 2.397452 1.511248 2.478245 2.866885 3.337800 16 H 3.434109 2.275191 3.318162 3.870194 4.295691 17 H 3.299392 2.183418 1.099906 2.209276 4.193800 18 H 2.183450 3.299676 2.209282 1.099910 2.510363 19 O 3.453374 2.448574 1.423962 2.363168 4.288628 20 O 2.448522 3.452972 2.363138 1.423964 2.730415 21 C 3.505975 3.505780 2.302910 2.302874 4.027662 22 H 4.309403 4.309422 2.906135 2.905975 4.746865 23 H 4.072193 4.071804 3.156119 3.156165 4.519872 6 7 8 9 10 6 H 0.000000 7 C 2.199908 0.000000 8 H 2.508172 1.094058 0.000000 9 H 2.531778 1.097554 1.759942 0.000000 10 C 3.503015 1.555895 2.199201 2.199658 0.000000 11 H 4.191003 2.199655 2.925958 2.335546 1.097555 12 H 4.179068 2.199205 2.339187 2.925763 1.094058 13 C 3.337806 2.876231 3.289924 3.869985 2.488378 14 H 4.295697 3.888613 4.162288 4.913780 3.338683 15 C 2.179909 2.488307 2.774051 3.442747 2.876340 16 H 2.499827 3.338584 3.368840 4.263487 3.888748 17 H 2.510474 2.718444 3.706696 2.472378 3.326405 18 H 4.194095 3.327138 4.389827 3.411209 2.718729 19 O 2.730243 3.766633 4.597411 4.045518 4.213045 20 O 4.288152 4.213023 5.146844 4.660011 3.766606 21 C 4.027318 4.639298 5.543394 4.981957 4.639286 22 H 4.746863 5.342164 6.316648 5.496030 5.342018 23 H 4.519192 5.339965 6.134100 5.816582 5.340083 11 12 13 14 15 11 H 0.000000 12 H 1.759934 0.000000 13 C 3.442772 2.774364 0.000000 14 H 4.263601 3.369187 1.086282 0.000000 15 C 3.869945 3.290390 1.337604 2.144210 0.000000 16 H 4.913774 4.162844 2.144208 2.555032 1.086283 17 H 3.409934 4.389185 3.872397 4.907949 3.440179 18 H 2.472488 3.706828 3.440139 4.248469 3.872422 19 O 4.659516 5.147163 3.380746 4.171407 2.892394 20 O 4.045503 4.597384 2.891894 3.397845 3.380008 21 C 4.981651 5.543546 3.590122 4.149757 3.589950 22 H 5.495510 6.316591 4.617056 5.199121 4.616995 23 H 5.816471 6.134465 3.801069 4.120695 3.800775 16 17 18 19 20 16 H 0.000000 17 H 4.248621 0.000000 18 H 4.907930 2.363076 0.000000 19 O 3.398388 2.072341 3.115133 0.000000 20 O 4.170524 3.115420 2.072379 2.289505 0.000000 21 C 4.149500 2.956619 2.956310 1.411198 1.411182 22 H 5.199043 3.206072 3.205509 2.072913 2.072925 23 H 4.120205 3.927534 3.927342 2.049533 2.049498 21 22 23 21 C 0.000000 22 H 1.105266 0.000000 23 H 1.096979 1.801786 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0721222 1.1451122 1.0367753 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.7746317210 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.57D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000420 0.000000 -0.001238 Rot= 1.000000 -0.000001 0.000316 0.000000 Ang= -0.04 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.586340130 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.43D-02 9.26D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-02 3.38D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.41D-04 1.95D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.22D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-09 6.13D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.43D-12 1.56D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054093 0.000019179 -0.000084166 2 6 0.000055245 -0.000019832 -0.000085568 3 6 -0.000118135 -0.000053054 0.000321276 4 6 -0.000117363 0.000051818 0.000320152 5 1 0.000008478 0.000001687 -0.000005706 6 1 0.000008700 -0.000001740 -0.000005904 7 6 -0.000052554 0.000001618 -0.000227855 8 1 -0.000000449 0.000000480 -0.000026227 9 1 -0.000011886 0.000000117 -0.000019096 10 6 -0.000051753 -0.000000125 -0.000224647 11 1 -0.000011458 0.000000376 -0.000018708 12 1 -0.000000487 -0.000000604 -0.000025518 13 6 0.000171704 -0.000006214 -0.000083959 14 1 0.000005240 -0.000001702 -0.000008585 15 6 0.000173019 0.000004212 -0.000084707 16 1 0.000005423 0.000001437 -0.000008693 17 1 -0.000069611 -0.000004569 0.000041419 18 1 -0.000069243 0.000004396 0.000041175 19 8 0.000033753 0.000392815 0.001456024 20 8 0.000032557 -0.000390432 0.001447816 21 6 -0.000607077 0.000000318 -0.001864196 22 1 0.000654356 -0.000000356 -0.000019551 23 1 -0.000092553 0.000000174 -0.000834774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001864196 RMS 0.000379938 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= -0.0001071830 Current lowest Hessian eigenvalue = 0.0001515236 Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001036 at pt 12 Maximum DWI gradient std dev = 0.121771981 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26521 NET REACTION COORDINATE UP TO THIS POINT = 6.88446 # 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 0.794210 1.295140 0.062762 2 6 0 0.793997 -1.295092 0.063629 3 6 0 -0.448694 -0.777398 -0.698255 4 6 0 -0.448701 0.777144 -0.698551 5 1 0 0.780052 2.388542 0.098170 6 1 0 0.779626 -2.388468 0.099775 7 6 0 2.036519 -0.778298 -0.716786 8 1 0 2.943600 -1.169655 -0.246662 9 1 0 2.016111 -1.168593 -1.742398 10 6 0 2.036527 0.777591 -0.717488 11 1 0 2.015845 1.166956 -1.743449 12 1 0 2.943745 1.169367 -0.247978 13 6 0 0.798432 0.669238 1.438360 14 1 0 0.784974 1.278171 2.337781 15 6 0 0.798252 -0.668262 1.438806 16 1 0 0.784658 -1.276586 2.338638 17 1 0 -0.460464 -1.182253 -1.720984 18 1 0 -0.460835 1.181614 -1.721431 19 8 0 -1.646836 -1.142938 -0.020096 20 8 0 -1.646603 1.142882 -0.020072 21 6 0 -2.469090 0.000065 0.069825 22 1 0 -3.219307 0.000134 -0.742328 23 1 0 -2.973592 0.000123 1.043310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.590232 0.000000 3 C 2.533648 1.546853 0.000000 4 C 1.546850 2.533649 1.554542 0.000000 5 H 1.094067 3.683823 3.488164 2.177430 0.000000 6 H 3.683822 1.094067 2.177422 3.488153 4.777010 7 C 2.539719 1.555629 2.485282 2.931902 3.503105 8 H 3.284941 2.175501 3.444627 3.937249 4.178590 9 H 3.289624 2.184330 2.705279 3.309201 4.191508 10 C 1.555635 2.539693 2.931669 2.485300 2.199816 11 H 2.184313 3.289396 3.308609 2.705134 2.531998 12 H 2.175518 3.285129 3.937167 3.444640 2.507543 13 C 1.511304 2.397603 2.865869 2.476565 2.180012 14 H 2.275101 3.434171 3.868438 3.315463 2.499762 15 C 2.397595 1.511306 2.476654 2.865726 3.337917 16 H 3.434163 2.275103 3.315579 3.868268 4.295682 17 H 3.300520 2.184318 1.100009 2.210146 4.195090 18 H 2.184346 3.300775 2.210151 1.100012 2.511458 19 O 3.451056 2.447003 1.424452 2.362740 4.286621 20 O 2.446959 3.450689 2.362710 1.424453 2.730257 21 C 3.510897 3.510728 2.297041 2.297004 4.032686 22 H 4.293428 4.293459 2.877985 2.877832 4.733477 23 H 4.103032 4.102693 3.164285 3.164320 4.548371 6 7 8 9 10 6 H 0.000000 7 C 2.199817 0.000000 8 H 2.507649 1.094062 0.000000 9 H 2.531915 1.097555 1.759961 0.000000 10 C 3.503091 1.555890 2.199142 2.199657 0.000000 11 H 4.191271 2.199655 2.925893 2.335549 1.097556 12 H 4.178820 2.199146 2.339023 2.925722 1.094062 13 C 3.337923 2.876260 3.289768 3.870089 2.488433 14 H 4.295688 3.889191 4.163035 4.914286 3.339406 15 C 2.180014 2.488371 2.773935 3.442902 2.876356 16 H 2.499763 3.339320 3.369902 4.264152 3.889309 17 H 2.511561 2.721491 3.709640 2.476706 3.329108 18 H 4.195357 3.329766 4.392446 3.414553 2.721755 19 O 2.730097 3.766356 4.596101 4.047736 4.212119 20 O 4.286185 4.212094 5.144816 4.660987 3.766334 21 C 4.032386 4.639517 5.546677 4.976640 4.639504 22 H 4.733500 5.313221 6.292496 5.456709 5.313083 23 H 4.547777 5.367037 6.168109 5.832942 5.367137 11 12 13 14 15 11 H 0.000000 12 H 1.759954 0.000000 13 C 3.442924 2.774208 0.000000 14 H 4.264252 3.370204 1.086249 0.000000 15 C 3.870053 3.290177 1.337500 2.144045 0.000000 16 H 4.914280 4.163523 2.144043 2.554756 1.086250 17 H 3.413414 4.391868 3.872246 4.906972 3.439887 18 H 2.476821 3.709767 3.439849 4.247183 3.872265 19 O 4.660556 5.145106 3.374968 4.163538 2.886549 20 O 4.047732 4.596078 2.886098 3.389741 3.374297 21 C 4.976368 5.546805 3.605189 4.167267 3.605037 22 H 5.456238 6.292432 4.620101 5.211019 4.620052 23 H 5.832839 6.168422 3.851227 4.175630 3.850969 16 17 18 19 20 16 H 0.000000 17 H 4.247323 0.000000 18 H 4.906950 2.363867 0.000000 19 O 3.390228 2.074137 3.115233 0.000000 20 O 4.162735 3.115491 2.074167 2.285820 0.000000 21 C 4.167040 2.939294 2.939004 1.410901 1.410886 22 H 5.210959 3.157059 3.156534 2.073861 2.073867 23 H 4.175201 3.918565 3.918375 2.048830 2.048800 21 22 23 21 C 0.000000 22 H 1.105630 0.000000 23 H 1.096447 1.802465 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0741843 1.1449232 1.0365131 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.8628545059 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.55D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000330 0.000000 -0.001245 Rot= 1.000000 0.000000 0.000300 0.000000 Ang= -0.03 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.586606987 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.44D-02 9.21D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.43D-02 3.45D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.38D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-06 1.23D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.86D-09 5.91D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.42D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052507 0.000021519 -0.000013393 2 6 0.000053614 -0.000022158 -0.000014833 3 6 -0.000103936 -0.000048969 0.000374090 4 6 -0.000103236 0.000047974 0.000372967 5 1 0.000008517 0.000001858 0.000000424 6 1 0.000008717 -0.000001913 0.000000215 7 6 -0.000100746 -0.000000174 -0.000243857 8 1 -0.000002097 0.000000617 -0.000033530 9 1 -0.000022415 0.000000124 -0.000019719 10 6 -0.000100232 0.000001519 -0.000241104 11 1 -0.000022090 0.000000311 -0.000019409 12 1 -0.000002116 -0.000000695 -0.000032932 13 6 0.000288364 -0.000005334 -0.000019278 14 1 0.000027079 -0.000000937 -0.000001461 15 6 0.000289564 0.000003256 -0.000020014 16 1 0.000027245 0.000000666 -0.000001574 17 1 -0.000058855 -0.000003768 0.000042232 18 1 -0.000058485 0.000003612 0.000041990 19 8 -0.000109177 0.000378930 0.001205210 20 8 -0.000110512 -0.000376263 0.001197268 21 6 -0.000560182 0.000000099 -0.001791670 22 1 0.000635710 -0.000000388 0.000038326 23 1 -0.000037237 0.000000115 -0.000819949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001791670 RMS 0.000349582 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 = 0.000001004 at pt 24 Maximum DWI gradient std dev = 0.130023241 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 7.14979 # 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 0.794840 1.295481 0.063115 2 6 0 0.794641 -1.295441 0.063965 3 6 0 -0.450028 -0.777940 -0.693685 4 6 0 -0.450028 0.777676 -0.693995 5 1 0 0.781357 2.388896 0.098772 6 1 0 0.780962 -2.388830 0.100346 7 6 0 2.034927 -0.778301 -0.719938 8 1 0 2.943224 -1.169577 -0.252101 9 1 0 2.011934 -1.168572 -1.745503 10 6 0 2.034941 0.777611 -0.720607 11 1 0 2.011712 1.166997 -1.746504 12 1 0 2.943360 1.169277 -0.253334 13 6 0 0.802669 0.669180 1.438554 14 1 0 0.790402 1.278004 2.338035 15 6 0 0.802503 -0.668230 1.438992 16 1 0 0.790111 -1.276460 2.338874 17 1 0 -0.466394 -1.182488 -1.716575 18 1 0 -0.466714 1.181820 -1.717041 19 8 0 -1.646019 -1.141021 -0.009466 20 8 0 -1.645805 1.140985 -0.009518 21 6 0 -2.473458 0.000070 0.046504 22 1 0 -3.189541 0.000107 -0.796302 23 1 0 -3.016312 0.000156 0.998523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.590922 0.000000 3 C 2.534071 1.546300 0.000000 4 C 1.546297 2.534071 1.555615 0.000000 5 H 1.094079 3.684525 3.489004 2.177342 0.000000 6 H 3.684525 1.094079 2.177335 3.488992 4.777725 7 C 2.539992 1.555714 2.485094 2.932019 3.503263 8 H 3.285031 2.175350 3.444203 3.937159 4.178457 9 H 3.289981 2.184507 2.705582 3.309805 4.191807 10 C 1.555719 2.539968 2.931814 2.485111 2.199794 11 H 2.184492 3.289781 3.309285 2.705459 2.532163 12 H 2.175364 3.285195 3.937086 3.444215 2.507131 13 C 1.511340 2.397769 2.865284 2.475639 2.180113 14 H 2.274991 3.434245 3.867415 3.313940 2.499692 15 C 2.397761 1.511342 2.475719 2.865154 3.338062 16 H 3.434236 2.274993 3.314043 3.867261 4.295691 17 H 3.301263 2.184785 1.100104 2.210922 4.196087 18 H 2.184809 3.301487 2.210926 1.100107 2.512348 19 O 3.449580 2.446643 1.424914 2.362281 4.285345 20 O 2.446608 3.449253 2.362252 1.424915 2.731323 21 C 3.515698 3.515554 2.290731 2.290694 4.037703 22 H 4.276901 4.276939 2.849704 2.849563 4.719693 23 H 4.132521 4.132231 3.170932 3.170956 4.575797 6 7 8 9 10 6 H 0.000000 7 C 2.199795 0.000000 8 H 2.507224 1.094062 0.000000 9 H 2.532090 1.097554 1.759986 0.000000 10 C 3.503251 1.555912 2.199094 2.199674 0.000000 11 H 4.191599 2.199673 2.925839 2.335569 1.097555 12 H 4.178658 2.199097 2.338854 2.925689 1.094062 13 C 3.338068 2.876239 3.289577 3.870126 2.488419 14 H 4.295697 3.889528 4.163424 4.914586 3.339844 15 C 2.180114 2.488365 2.773775 3.442975 2.876322 16 H 2.499691 3.339769 3.370529 4.264578 3.889631 17 H 2.512440 2.722729 3.710841 2.478536 3.330257 18 H 4.196323 3.330839 4.393494 3.415969 2.722965 19 O 2.731176 3.766391 4.595741 4.049100 4.211453 20 O 4.284957 4.211429 5.143610 4.661196 3.766374 21 C 4.037448 4.638839 5.549566 4.969483 4.638824 22 H 4.719733 5.282690 6.266986 5.414992 5.282561 23 H 4.575288 5.392041 6.200677 5.846269 5.392123 11 12 13 14 15 11 H 0.000000 12 H 1.759980 0.000000 13 C 3.442993 2.774013 0.000000 14 H 4.264666 3.370793 1.086224 0.000000 15 C 3.870094 3.289935 1.337411 2.143888 0.000000 16 H 4.914580 4.163851 2.143886 2.554464 1.086225 17 H 3.414964 4.392982 3.872213 4.906467 3.439790 18 H 2.478645 3.710957 3.439755 4.246555 3.872227 19 O 4.660820 5.143866 3.371893 4.159158 2.883890 20 O 4.049101 4.595724 2.883494 3.385983 3.371298 21 C 4.969240 5.549673 3.621949 4.187721 3.621818 22 H 5.414568 6.266917 4.623849 5.224656 4.623810 23 H 5.846170 6.200942 3.902029 4.232997 3.901807 16 17 18 19 20 16 H 0.000000 17 H 4.246681 0.000000 18 H 4.906444 2.364308 0.000000 19 O 3.386410 2.075441 3.114830 0.000000 20 O 4.158445 3.115056 2.075466 2.282006 0.000000 21 C 4.187525 2.921506 2.921241 1.410629 1.410615 22 H 5.224612 3.108209 3.107732 2.074546 2.074549 23 H 4.232628 3.908002 3.907821 2.048421 2.048396 21 22 23 21 C 0.000000 22 H 1.105937 0.000000 23 H 1.095915 1.803165 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0756033 1.1443721 1.0361132 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.9072125397 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.54D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000246 0.000000 -0.001239 Rot= 1.000000 -0.000001 0.000276 0.000000 Ang= -0.03 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. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4854126 trying DSYEV. Keep R1 ints in memory in canonical form, NReq=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.586845361 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.44D-02 8.95D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.43D-02 3.44D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.36D-04 1.74D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-06 1.23D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.85D-09 5.61D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.42D-12 1.45D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048193 0.000021149 0.000044203 2 6 0.000049218 -0.000021751 0.000042826 3 6 -0.000081672 -0.000041343 0.000385106 4 6 -0.000081046 0.000040516 0.000383967 5 1 0.000007902 0.000001776 0.000005202 6 1 0.000008080 -0.000001823 0.000004994 7 6 -0.000132108 -0.000002009 -0.000238229 8 1 -0.000003951 0.000000844 -0.000037445 9 1 -0.000029412 0.000000337 -0.000017875 10 6 -0.000131762 0.000003209 -0.000235848 11 1 -0.000029155 0.000000051 -0.000017628 12 1 -0.000003946 -0.000000888 -0.000036926 13 6 0.000350199 -0.000003407 0.000033656 14 1 0.000041171 -0.000000831 0.000002944 15 6 0.000351283 0.000001366 0.000032962 16 1 0.000041324 0.000000578 0.000002826 17 1 -0.000045426 -0.000002858 0.000039901 18 1 -0.000045068 0.000002716 0.000039662 19 8 -0.000222179 0.000341726 0.000900028 20 8 -0.000223421 -0.000338917 0.000892662 21 6 -0.000486134 -0.000000097 -0.001570034 22 1 0.000589606 -0.000000400 0.000111839 23 1 0.000028301 0.000000055 -0.000768792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570034 RMS 0.000302751 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 = 0.000000910 at pt 32 Maximum DWI gradient std dev = 0.144685692 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 7.41514 # 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 0.795496 1.295868 0.064302 2 6 0 0.795312 -1.295837 0.065131 3 6 0 -0.451264 -0.778496 -0.688321 4 6 0 -0.451255 0.778222 -0.688646 5 1 0 0.782755 2.389292 0.100237 6 1 0 0.782392 -2.389236 0.101774 7 6 0 2.032660 -0.778316 -0.723496 8 1 0 2.942671 -1.169500 -0.258932 9 1 0 2.005965 -1.168555 -1.748980 10 6 0 2.032680 0.777644 -0.724130 11 1 0 2.005786 1.167045 -1.749928 12 1 0 2.942799 1.169188 -0.260080 13 6 0 0.808390 0.669128 1.439516 14 1 0 0.798864 1.277835 2.339089 15 6 0 0.808241 -0.668209 1.439943 16 1 0 0.798600 -1.276336 2.339908 17 1 0 -0.471257 -1.182516 -1.711450 18 1 0 -0.471518 1.181817 -1.711940 19 8 0 -1.646260 -1.139109 -0.000223 20 8 0 -1.646065 1.139096 -0.000361 21 6 0 -2.477499 0.000074 0.022796 22 1 0 -3.158881 0.000072 -0.848620 23 1 0 -3.057027 0.000189 0.952335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.591705 0.000000 3 C 2.534529 1.545731 0.000000 4 C 1.545728 2.534528 1.556718 0.000000 5 H 1.094089 3.685318 3.489916 2.177307 0.000000 6 H 3.685318 1.094089 2.177301 3.489905 4.778528 7 C 2.540362 1.555889 2.484173 2.931528 3.503504 8 H 3.285252 2.175346 3.443262 3.936624 4.178426 9 H 3.290381 2.184693 2.704648 3.309408 4.192150 10 C 1.555894 2.540342 2.931353 2.484188 2.199842 11 H 2.184680 3.290209 3.308963 2.704543 2.532351 12 H 2.175358 3.285393 3.936562 3.443272 2.506845 13 C 1.511352 2.397956 2.865316 2.475415 2.180205 14 H 2.274861 3.434339 3.867367 3.313546 2.499611 15 C 2.397948 1.511354 2.475484 2.865202 3.338230 16 H 3.434331 2.274862 3.313634 3.867232 4.295720 17 H 3.301567 2.184784 1.100194 2.211565 4.196733 18 H 2.184804 3.301759 2.211568 1.100196 2.513003 19 O 3.448978 2.447470 1.425319 2.361805 4.284836 20 O 2.447444 3.448697 2.361779 1.425320 2.733547 21 C 3.520412 3.520295 2.284182 2.284148 4.042725 22 H 4.260236 4.260278 2.821889 2.821764 4.705869 23 H 4.160447 4.160208 3.176178 3.176193 4.601936 6 7 8 9 10 6 H 0.000000 7 C 2.199842 0.000000 8 H 2.506924 1.094059 0.000000 9 H 2.532289 1.097551 1.760018 0.000000 10 C 3.503493 1.555960 2.199060 2.199709 0.000000 11 H 4.191972 2.199708 2.925794 2.335600 1.097551 12 H 4.178597 2.199062 2.338688 2.925665 1.094059 13 C 3.338235 2.876204 3.289443 3.870113 2.488378 14 H 4.295725 3.889657 4.163540 4.914694 3.340030 15 C 2.180205 2.488332 2.773673 3.442982 2.876275 16 H 2.499610 3.339965 3.370819 4.264780 3.889744 17 H 2.513084 2.721954 3.710106 2.477546 3.329674 18 H 4.196935 3.330173 4.392791 3.415193 2.722156 19 O 2.733417 3.766663 4.596318 4.049416 4.211007 20 O 4.284503 4.210987 5.143246 4.660499 3.766650 21 C 4.042515 4.637282 5.552074 4.960478 4.637265 22 H 4.705919 5.251061 6.240559 5.371404 5.250945 23 H 4.601515 5.414739 6.231510 5.856360 5.414802 11 12 13 14 15 11 H 0.000000 12 H 1.760012 0.000000 13 C 3.442998 2.773876 0.000000 14 H 4.264855 3.371044 1.086207 0.000000 15 C 3.870084 3.289748 1.337337 2.143744 0.000000 16 H 4.914689 4.163906 2.143742 2.554171 1.086208 17 H 3.414332 4.392352 3.872295 4.906465 3.439899 18 H 2.477639 3.710204 3.439868 4.246637 3.872305 19 O 4.660177 5.143463 3.371628 4.158441 2.884510 20 O 4.049418 4.596306 2.884176 3.386732 3.371120 21 C 4.960264 5.552160 3.640302 4.210991 3.640192 22 H 5.371030 6.240489 4.628439 5.240030 4.628410 23 H 5.856266 6.231726 3.953008 4.292244 3.952823 16 17 18 19 20 16 H 0.000000 17 H 4.246745 0.000000 18 H 4.906443 2.364333 0.000000 19 O 3.387091 2.076250 3.113951 0.000000 20 O 4.157831 3.114143 2.076268 2.278205 0.000000 21 C 4.210826 2.903642 2.903410 1.410399 1.410387 22 H 5.239999 3.060443 3.060027 2.074978 2.074977 23 H 4.291939 3.896248 3.896083 2.048324 2.048304 21 22 23 21 C 0.000000 22 H 1.106186 0.000000 23 H 1.095397 1.803833 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0763142 1.1434594 1.0355747 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.9047780098 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.55D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000161 0.000000 -0.001219 Rot= 1.000000 -0.000001 0.000248 0.000000 Ang= -0.03 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.587041217 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.44D-02 8.65D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.43D-02 3.42D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.35D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 9.89D-07 1.23D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.85D-09 5.39D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.41D-12 1.42D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040893 0.000017512 0.000082075 2 6 0.000041795 -0.000018047 0.000080846 3 6 -0.000055548 -0.000029662 0.000350404 4 6 -0.000055010 0.000028974 0.000349269 5 1 0.000006573 0.000001403 0.000008080 6 1 0.000006722 -0.000001436 0.000007884 7 6 -0.000140754 -0.000003995 -0.000207422 8 1 -0.000006095 0.000001210 -0.000036898 9 1 -0.000031421 0.000000796 -0.000013116 10 6 -0.000140497 0.000005018 -0.000205393 11 1 -0.000031210 -0.000000450 -0.000012936 12 1 -0.000006053 -0.000001224 -0.000036439 13 6 0.000355515 -0.000000548 0.000068810 14 1 0.000046813 -0.000001342 0.000004253 15 6 0.000356473 -0.000001341 0.000068181 16 1 0.000046950 0.000001129 0.000004131 17 1 -0.000030623 -0.000002139 0.000033988 18 1 -0.000030296 0.000002011 0.000033765 19 8 -0.000295374 0.000284603 0.000573378 20 8 -0.000296336 -0.000281806 0.000566896 21 6 -0.000397863 -0.000000265 -0.001227426 22 1 0.000516134 -0.000000392 0.000191830 23 1 0.000099210 -0.000000010 -0.000684158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227426 RMS 0.000243853 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 = 0.000000795 at pt 47 Maximum DWI gradient std dev = 0.170526806 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 7.68047 # 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 0.796172 1.296287 0.066422 2 6 0 0.796006 -1.296266 0.067228 3 6 0 -0.452350 -0.779043 -0.682213 4 6 0 -0.452331 0.778757 -0.682558 5 1 0 0.784215 2.389717 0.102660 6 1 0 0.783889 -2.389672 0.104153 7 6 0 2.029660 -0.778344 -0.727431 8 1 0 2.941915 -1.169431 -0.267225 9 1 0 1.998043 -1.168535 -1.752789 10 6 0 2.029686 0.777694 -0.728025 11 1 0 1.997913 1.167101 -1.753675 12 1 0 2.942033 1.169104 -0.268275 13 6 0 0.815703 0.669082 1.441335 14 1 0 0.810662 1.277673 2.341015 15 6 0 0.815573 -0.668201 1.441750 16 1 0 0.810431 -1.276229 2.341811 17 1 0 -0.474733 -1.182302 -1.705685 18 1 0 -0.474922 1.181564 -1.706206 19 8 0 -1.647603 -1.137286 0.007342 20 8 0 -1.647433 1.137303 0.007102 21 6 0 -2.481310 0.000077 -0.001002 22 1 0 -3.128282 0.000027 -0.898484 23 1 0 -3.095194 0.000225 0.905617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.592553 0.000000 3 C 2.535006 1.545178 0.000000 4 C 1.545175 2.535004 1.557799 0.000000 5 H 1.094096 3.686172 3.490867 2.177339 0.000000 6 H 3.686172 1.094096 2.177335 3.490858 4.779389 7 C 2.540824 1.556158 2.482422 2.930333 3.503826 8 H 3.285620 2.175516 3.441752 3.935587 4.178519 9 H 3.290800 2.184872 2.702270 3.307819 4.192520 10 C 1.556162 2.540807 2.930193 2.482433 2.199966 11 H 2.184862 3.290661 3.307461 2.702184 2.532554 12 H 2.175526 3.285733 3.935537 3.441759 2.506724 13 C 1.511342 2.398156 2.866091 2.476057 2.180282 14 H 2.274716 3.434456 3.868486 3.314523 2.499515 15 C 2.398149 1.511344 2.476113 2.865999 3.338414 16 H 3.434449 2.274717 3.314593 3.868377 4.295771 17 H 3.301358 2.184259 1.100280 2.212023 4.196949 18 H 2.184273 3.301510 2.212024 1.100281 2.513375 19 O 3.449320 2.449508 1.425641 2.361325 4.285158 20 O 2.449490 3.449097 2.361304 1.425642 2.736893 21 C 3.525138 3.525048 2.277664 2.277634 4.047812 22 H 4.244134 4.244174 2.795413 2.795311 4.692605 23 H 4.186497 4.186314 3.180107 3.180115 4.626470 6 7 8 9 10 6 H 0.000000 7 C 2.199967 0.000000 8 H 2.506788 1.094051 0.000000 9 H 2.532504 1.097546 1.760055 0.000000 10 C 3.503817 1.556038 2.199044 2.199761 0.000000 11 H 4.192376 2.199760 2.925758 2.335636 1.097546 12 H 4.178656 2.199046 2.338535 2.925654 1.094051 13 C 3.338419 2.876157 3.289390 3.870037 2.488307 14 H 4.295775 3.889540 4.163349 4.914574 3.339911 15 C 2.180282 2.488270 2.773655 3.442913 2.876214 16 H 2.499514 3.339859 3.370712 4.264712 3.889611 17 H 2.513441 2.718850 3.707131 2.473263 3.327089 18 H 4.197110 3.327487 4.390060 3.411846 2.719009 19 O 2.736786 3.767094 4.597837 4.048428 4.210744 20 O 4.284892 4.210731 5.143772 4.658712 3.767085 21 C 4.047652 4.634921 5.554277 4.949648 4.634904 22 H 4.692657 5.219146 6.213970 5.326780 5.219048 23 H 4.626147 5.434808 6.260219 5.862950 5.434853 11 12 13 14 15 11 H 0.000000 12 H 1.760051 0.000000 13 C 3.442926 2.773818 0.000000 14 H 4.264772 3.370893 1.086201 0.000000 15 C 3.870014 3.289636 1.337283 2.143624 0.000000 16 H 4.914569 4.163644 2.143623 2.553902 1.086201 17 H 3.411155 4.389709 3.872542 4.907087 3.440282 18 H 2.473333 3.707207 3.440257 4.247583 3.872549 19 O 4.658452 5.143944 3.374489 4.161866 2.888738 20 O 4.048428 4.597829 2.888476 3.392504 3.374086 21 C 4.949470 5.554341 3.660355 4.237261 3.660268 22 H 5.326471 6.213906 4.634372 5.257568 4.634352 23 H 5.862864 6.260383 4.003683 4.352925 4.003539 16 17 18 19 20 16 H 0.000000 17 H 4.247669 0.000000 18 H 4.907068 2.363867 0.000000 19 O 3.392784 2.076563 3.112634 0.000000 20 O 4.161382 3.112786 2.076575 2.274589 0.000000 21 C 4.237132 2.886229 2.886040 1.410224 1.410213 22 H 5.257547 3.015095 3.014758 2.075189 2.075186 23 H 4.352688 3.883823 3.883684 2.048499 2.048484 21 22 23 21 C 0.000000 22 H 1.106366 0.000000 23 H 1.094902 1.804404 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0762325 1.1421406 1.0348624 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.8467456567 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.56D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000071 -0.000001 -0.001177 Rot= 1.000000 -0.000001 0.000215 0.000000 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.587183344 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.44D-02 8.39D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.43D-02 3.41D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.35D-04 1.77D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 9.76D-07 1.24D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.84D-09 5.53D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.42D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030716 0.000010766 0.000089753 2 6 0.000031454 -0.000011209 0.000088733 3 6 -0.000029996 -0.000015347 0.000267485 4 6 -0.000029576 0.000014802 0.000266411 5 1 0.000004577 0.000000771 0.000008171 6 1 0.000004688 -0.000000793 0.000008001 7 6 -0.000119295 -0.000006144 -0.000149781 8 1 -0.000008603 0.000001797 -0.000030788 9 1 -0.000026644 0.000001549 -0.000005121 10 6 -0.000119088 0.000006937 -0.000148135 11 1 -0.000026467 -0.000001249 -0.000005030 12 1 -0.000008500 -0.000001778 -0.000030381 13 6 0.000293566 0.000002971 0.000076729 14 1 0.000041739 -0.000002757 0.000001118 15 6 0.000294361 -0.000004551 0.000076205 16 1 0.000041855 0.000002598 0.000000999 17 1 -0.000017280 -0.000001571 0.000024677 18 1 -0.000017008 0.000001458 0.000024493 19 8 -0.000312398 0.000213196 0.000269235 20 8 -0.000312879 -0.000210591 0.000264013 21 6 -0.000300887 -0.000000407 -0.000793998 22 1 0.000418620 -0.000000368 0.000262778 23 1 0.000167044 -0.000000082 -0.000565568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793998 RMS 0.000177330 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 = 0.000000826 at pt 13 Maximum DWI gradient std dev = 0.218206656 at pt 69 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 7.94574 # 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 0.796848 1.296715 0.069573 2 6 0 0.796705 -1.296709 0.070347 3 6 0 -0.453244 -0.779548 -0.675467 4 6 0 -0.453210 0.779246 -0.675842 5 1 0 0.785679 2.390146 0.106136 6 1 0 0.785404 -2.390117 0.107569 7 6 0 2.025888 -0.778386 -0.731654 8 1 0 2.940918 -1.169377 -0.276935 9 1 0 1.988093 -1.168499 -1.756824 10 6 0 2.025924 0.777765 -0.732190 11 1 0 1.988035 1.167171 -1.757626 12 1 0 2.941023 1.169029 -0.277848 13 6 0 0.824724 0.669039 1.444100 14 1 0 0.826166 1.277528 2.343871 15 6 0 0.824621 -0.668210 1.444499 16 1 0 0.825981 -1.276161 2.344635 17 1 0 -0.476483 -1.181813 -1.699402 18 1 0 -0.476573 1.181019 -1.699968 19 8 0 -1.650089 -1.135648 0.012883 20 8 0 -1.649950 1.135707 0.012505 21 6 0 -2.485039 0.000080 -0.024497 22 1 0 -3.099050 -0.000037 -0.944969 23 1 0 -3.130125 0.000271 0.859609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.593424 0.000000 3 C 2.535484 1.544690 0.000000 4 C 1.544688 2.535483 1.558794 0.000000 5 H 1.094100 3.687045 3.491818 2.177461 0.000000 6 H 3.687045 1.094100 2.177458 3.491812 4.780263 7 C 2.541367 1.556520 2.479769 2.928354 3.504227 8 H 3.286140 2.175883 3.439641 3.934000 4.178756 9 H 3.291211 2.185040 2.698285 3.304874 4.192895 10 C 1.556523 2.541356 2.928262 2.479775 2.200175 11 H 2.185032 3.291118 3.304636 2.698225 2.532773 12 H 2.175889 3.286215 3.933968 3.439644 2.506806 13 C 1.511317 2.398363 2.867781 2.477784 2.180340 14 H 2.274568 3.434599 3.871028 3.317191 2.499403 15 C 2.398358 1.511318 2.477820 2.867721 3.338604 16 H 3.434595 2.274569 3.317236 3.870956 4.295848 17 H 3.300567 2.183168 1.100364 2.212232 4.196655 18 H 2.183177 3.300665 2.212232 1.100365 2.513420 19 O 3.450666 2.452763 1.425859 2.360864 4.286360 20 O 2.452753 3.450524 2.360850 1.425859 2.741290 21 C 3.529999 3.529943 2.271513 2.271493 4.053033 22 H 4.229524 4.229555 2.771382 2.771314 4.680696 23 H 4.210230 4.210117 3.182808 3.182811 4.648951 6 7 8 9 10 6 H 0.000000 7 C 2.200176 0.000000 8 H 2.506849 1.094039 0.000000 9 H 2.532740 1.097538 1.760098 0.000000 10 C 3.504221 1.556152 2.199053 2.199829 0.000000 11 H 4.192800 2.199828 2.925729 2.335670 1.097538 12 H 4.178847 2.199054 2.338407 2.925659 1.094039 13 C 3.338607 2.876063 3.289379 3.869869 2.488161 14 H 4.295850 3.889083 4.162708 4.914145 3.339362 15 C 2.180340 2.488136 2.773665 3.442735 2.876100 16 H 2.499402 3.339327 3.370013 4.264277 3.889130 17 H 2.513464 2.713145 3.701648 2.465282 3.322272 18 H 4.196759 3.322531 4.385046 3.405591 2.713245 19 O 2.741219 3.767596 4.600269 4.045901 4.210625 20 O 4.286189 4.210619 5.145217 4.655668 3.767591 21 C 4.052934 4.631905 5.556290 4.937149 4.631891 22 H 4.680737 5.188095 6.188282 5.282371 5.188026 23 H 4.648751 5.451871 6.286284 5.865825 5.451896 11 12 13 14 15 11 H 0.000000 12 H 1.760095 0.000000 13 C 3.442743 2.773773 0.000000 14 H 4.264317 3.370134 1.086209 0.000000 15 C 3.869853 3.289542 1.337249 2.143541 0.000000 16 H 4.914141 4.162904 2.143540 2.553689 1.086209 17 H 3.405138 4.384818 3.873035 4.908494 3.441043 18 H 2.465321 3.701694 3.441026 4.249598 3.873039 19 O 4.655494 5.145325 3.380824 4.169983 2.896931 20 O 4.045898 4.600266 2.896766 3.403899 3.380565 21 C 4.937026 5.556328 3.682229 4.266746 3.682174 22 H 5.282161 6.188235 4.642339 5.277875 4.642327 23 H 5.865760 6.286386 4.053357 4.414370 4.053267 16 17 18 19 20 16 H 0.000000 17 H 4.249653 0.000000 18 H 4.908482 2.362832 0.000000 19 O 3.404076 2.076392 3.110940 0.000000 20 O 4.169672 3.111037 2.076399 2.271355 0.000000 21 C 4.266665 2.869926 2.869801 1.410112 1.410104 22 H 5.277864 2.973823 2.973601 2.075230 2.075226 23 H 4.414222 3.871392 3.871297 2.048844 2.048833 21 22 23 21 C 0.000000 22 H 1.106470 0.000000 23 H 1.094431 1.804845 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0752970 1.1403569 1.0339230 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.7222454118 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.59D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000025 -0.000001 -0.001106 Rot= 1.000000 -0.000001 0.000178 0.000000 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.587263520 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.43D-02 8.17D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-02 3.40D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.35D-04 1.78D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 9.68D-07 1.25D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.85D-09 5.56D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.43D-12 1.39D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018553 0.000001914 0.000055065 2 6 0.000019065 -0.000002222 0.000054348 3 6 -0.000010246 -0.000000927 0.000137931 4 6 -0.000010014 0.000000580 0.000137011 5 1 0.000002129 -0.000000027 0.000004454 6 1 0.000002180 0.000000016 0.000004331 7 6 -0.000060128 -0.000008245 -0.000066867 8 1 -0.000011248 0.000002663 -0.000018257 9 1 -0.000013362 0.000002574 0.000005887 10 6 -0.000059998 0.000008677 -0.000065760 11 1 -0.000013227 -0.000002332 0.000005814 12 1 -0.000011022 -0.000002584 -0.000017908 13 6 0.000149756 0.000007414 0.000046488 14 1 0.000022598 -0.000005503 -0.000008159 15 6 0.000150285 -0.000008471 0.000046121 16 1 0.000022678 0.000005430 -0.000008277 17 1 -0.000008607 -0.000001381 0.000012894 18 1 -0.000008422 0.000001292 0.000012796 19 8 -0.000255360 0.000137349 0.000039976 20 8 -0.000255014 -0.000135107 0.000036673 21 6 -0.000193362 -0.000000582 -0.000306050 22 1 0.000305995 -0.000000346 0.000310335 23 1 0.000216771 -0.000000181 -0.000418846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418846 RMS 0.000109485 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 = 0.000000599 at pt 15 Maximum DWI gradient std dev = 0.333235567 at pt 181 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 8.21097 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152886 1.371114 0.285628 2 6 0 1.152441 -1.370972 0.286668 3 6 0 -0.735598 -0.686646 -0.913866 4 6 0 -0.735611 0.686669 -0.913846 5 1 0 1.006440 2.448693 0.231123 6 1 0 1.005489 -2.448514 0.232900 7 6 0 2.117869 -0.779429 -0.718105 8 1 0 3.125633 -1.138818 -0.467602 9 1 0 1.912276 -1.173344 -1.722579 10 6 0 2.117605 0.778496 -0.719193 11 1 0 1.910902 1.170973 -1.724012 12 1 0 3.125497 1.138578 -0.470216 13 6 0 0.849555 0.709617 1.453386 14 1 0 0.395369 1.246227 2.282608 15 6 0 0.849166 -0.708496 1.453879 16 1 0 0.394568 -1.244281 2.283412 17 1 0 -0.404644 -1.354514 -1.696506 18 1 0 -0.405010 1.354699 -1.696498 19 8 0 -1.763222 -1.144385 -0.093936 20 8 0 -1.763067 1.144131 -0.093554 21 6 0 -2.553856 0.000011 0.197010 22 1 0 -3.460402 0.000232 -0.434336 23 1 0 -2.822170 -0.000238 1.256904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.742086 0.000000 3 C 3.039660 2.339717 0.000000 4 C 2.339579 3.039714 1.373314 0.000000 5 H 1.088849 3.822858 3.765109 2.729547 0.000000 6 H 3.822834 1.088844 2.729585 3.765080 4.897207 7 C 2.561934 1.513784 2.861678 3.214048 3.543597 8 H 3.280068 2.125160 3.913146 4.294268 4.224858 9 H 3.329240 2.157193 2.811072 3.335416 4.213863 10 C 1.513784 2.561935 3.213301 2.861322 2.219762 11 H 2.157150 3.328600 3.333323 2.809796 2.504630 12 H 2.125222 3.280803 4.293754 3.912696 2.588181 13 C 1.375954 2.404541 3.172718 2.849047 2.131414 14 H 2.139477 3.377375 3.902888 3.436502 2.455183 15 C 2.404545 1.375947 2.849241 3.172401 3.389352 16 H 3.377348 2.139488 3.436688 3.902350 4.268997 17 H 3.712654 2.521461 1.080788 2.211000 4.491246 18 H 2.521137 3.713204 2.211084 1.080789 2.627686 19 O 3.869818 2.949117 1.392057 2.254106 4.548285 20 O 2.949251 3.869173 2.253963 1.392055 3.078549 21 C 3.953190 3.952755 2.238661 2.238641 4.321216 22 H 4.866219 4.866042 2.850668 2.850545 5.137165 23 H 4.315676 4.314835 3.088233 3.088321 4.659157 6 7 8 9 10 6 H 0.000000 7 C 2.219829 0.000000 8 H 2.588631 1.098863 0.000000 9 H 2.504439 1.098365 1.745965 0.000000 10 C 3.543568 1.557926 2.180714 2.204229 0.000000 11 H 4.213070 2.204258 2.896424 2.344318 1.098374 12 H 4.225640 2.180715 2.277398 2.895739 1.098861 13 C 3.389349 2.922542 3.505344 3.842092 2.516505 14 H 4.269035 4.009310 4.550433 4.919030 3.492231 15 C 2.131406 2.516377 3.009911 3.381741 2.922726 16 H 2.455199 3.492128 3.877875 4.284441 4.009504 17 H 2.628292 2.766055 3.744273 2.324138 3.444794 18 H 4.491827 3.446255 4.493690 3.429504 2.765993 19 O 3.077878 3.947865 4.903117 4.020274 4.375984 20 O 4.547370 4.376278 5.408433 4.640319 3.947749 21 C 4.320358 4.823896 5.830543 5.000791 4.823692 22 H 5.136706 5.639637 6.683891 5.648231 5.639237 23 H 4.657641 5.376968 6.296558 5.715634 5.377059 11 12 13 14 15 11 H 0.000000 12 H 1.745937 0.000000 13 C 3.381592 3.010676 0.000000 14 H 4.284333 3.878561 1.087127 0.000000 15 C 3.841702 3.506495 1.418113 2.171098 0.000000 16 H 4.918553 4.551754 2.171100 2.490508 1.087130 17 H 3.426455 4.492348 3.969316 4.820500 3.451710 18 H 2.323351 3.743656 3.451352 4.060253 3.969207 19 O 4.638665 5.408612 3.557826 4.002811 3.067621 20 O 4.019597 4.903057 3.067184 3.211762 3.556759 21 C 4.999554 5.830658 3.696650 3.821086 3.696250 22 H 5.646663 6.683651 4.758408 4.878653 4.758154 23 H 5.714855 6.297190 3.744872 3.599764 3.744214 16 17 18 19 20 16 H 0.000000 17 H 4.060866 0.000000 18 H 4.820136 2.709213 0.000000 19 O 3.212136 2.111426 3.264715 0.000000 20 O 4.001233 3.264658 2.111418 2.288516 0.000000 21 C 3.820280 3.168478 3.168294 1.421054 1.420840 22 H 4.878090 3.572963 3.572541 2.075197 2.074990 23 H 3.598440 4.049830 4.049827 2.062816 2.062769 21 22 23 21 C 0.000000 22 H 1.104728 0.000000 23 H 1.093329 1.807659 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9476606 0.9951104 0.9241543 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.4953378548 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001194 0.000006 0.008597 Rot= 0.999998 0.000006 -0.002221 0.000000 Ang= 0.25 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490924931 A.U. after 16 cycles NFock= 16 Conv=0.29D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-01 1.52D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.47D-02 3.42D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-04 1.90D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.73D-07 1.07D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.14D-09 5.01D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.28D-13 1.26D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.16D-16 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003215046 0.001100384 0.002114675 2 6 0.003211587 -0.001097528 0.002115460 3 6 -0.003030016 0.000211888 -0.002970144 4 6 -0.003045205 -0.000229446 -0.002947390 5 1 0.000167586 0.000045973 0.000123777 6 1 0.000169536 -0.000046705 0.000120408 7 6 0.000101355 -0.000052250 0.000164779 8 1 0.000035937 0.000028417 -0.000171363 9 1 -0.000123900 -0.000004505 0.000059960 10 6 0.000108156 0.000053127 0.000166748 11 1 -0.000122783 0.000004623 0.000059043 12 1 0.000035144 -0.000029542 -0.000169712 13 6 0.000065603 0.000568996 -0.000117226 14 1 -0.000147600 -0.000017374 -0.000126230 15 6 0.000060988 -0.000568993 -0.000116431 16 1 -0.000147188 0.000018578 -0.000126069 17 1 0.000079088 0.000123846 0.000448726 18 1 0.000085125 -0.000132962 0.000447685 19 8 -0.000229971 0.000034523 0.000320844 20 8 -0.000195762 0.000061619 0.000323922 21 6 -0.000261524 -0.000066767 0.000260561 22 1 0.000005632 -0.000013456 -0.000005671 23 1 -0.000036835 0.000007554 0.000023647 ------------------------------------------------------------------- Cartesian Forces: Max 0.003215046 RMS 0.001007230 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 = 0.000002869 at pt 1 Maximum DWI gradient std dev = 0.055039928 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 0.26562 # 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 1.167941 1.375892 0.296203 2 6 0 1.167477 -1.375743 0.297244 3 6 0 -0.750374 -0.682582 -0.926480 4 6 0 -0.750399 0.682578 -0.926430 5 1 0 1.015658 2.452352 0.237544 6 1 0 1.014724 -2.452172 0.239285 7 6 0 2.118337 -0.779568 -0.717447 8 1 0 3.128921 -1.137808 -0.476396 9 1 0 1.905801 -1.173525 -1.720480 10 6 0 2.118098 0.778643 -0.718518 11 1 0 1.904498 1.171189 -1.721889 12 1 0 3.128800 1.137525 -0.478943 13 6 0 0.850060 0.712659 1.452218 14 1 0 0.385962 1.246296 2.277808 15 6 0 0.849663 -0.711544 1.452716 16 1 0 0.385159 -1.244344 2.278620 17 1 0 -0.395032 -1.361948 -1.686714 18 1 0 -0.395254 1.362020 -1.686688 19 8 0 -1.764054 -1.144514 -0.092794 20 8 0 -1.763895 1.144348 -0.092441 21 6 0 -2.555042 -0.000069 0.198205 22 1 0 -3.460719 0.000076 -0.434675 23 1 0 -2.823750 -0.000199 1.257782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.751635 0.000000 3 C 3.067931 2.378262 0.000000 4 C 2.378139 3.067949 1.365159 0.000000 5 H 1.088760 3.831570 3.781750 2.757879 0.000000 6 H 3.831551 1.088757 2.757903 3.781693 4.904525 7 C 2.564516 1.512996 2.877952 3.226637 3.545873 8 H 3.280402 2.121884 3.931760 4.308765 4.226682 9 H 3.333313 2.158060 2.815444 3.336320 4.215828 10 C 1.512998 2.564533 3.225919 2.877625 2.220525 11 H 2.158035 3.332711 3.334289 2.814245 2.504156 12 H 2.121942 3.281124 4.308256 3.931336 2.589883 13 C 1.370145 2.407519 3.188463 2.867113 2.128236 14 H 2.134255 3.377646 3.908873 3.446191 2.452298 15 C 2.407532 1.370140 2.867321 3.188120 3.393293 16 H 3.377626 2.134277 3.446401 3.908306 4.269553 17 H 3.724327 2.525414 1.079705 2.210068 4.499078 18 H 2.525001 3.724710 2.210073 1.079705 2.623389 19 O 3.885918 2.966390 1.391388 2.249602 4.557781 20 O 2.966534 3.885313 2.249560 1.391382 3.089609 21 C 3.970325 3.969816 2.233286 2.233282 4.331953 22 H 4.883805 4.883522 2.837933 2.837863 5.148154 23 H 4.330342 4.329510 3.087967 3.088001 4.668721 6 7 8 9 10 6 H 0.000000 7 C 2.220563 0.000000 8 H 2.590286 1.098963 0.000000 9 H 2.503924 1.098385 1.745005 0.000000 10 C 3.545840 1.558211 2.180176 2.204531 0.000000 11 H 4.215050 2.204559 2.895156 2.344715 1.098394 12 H 4.227422 2.180175 2.275334 2.894494 1.098960 13 C 3.393299 2.922792 3.512405 3.839049 2.514830 14 H 4.269612 4.009588 4.559980 4.914443 3.492415 15 C 2.128249 2.514710 3.016321 3.376096 2.922985 16 H 2.452363 3.492326 3.889690 4.279038 4.009786 17 H 2.624019 2.756024 3.732740 2.308782 3.440254 18 H 4.499497 3.441507 4.487065 3.424177 2.755834 19 O 3.088989 3.949220 4.907993 4.014727 4.377346 20 O 4.556942 4.377649 5.412514 4.635700 3.949124 21 C 4.331019 4.825610 5.835835 4.995745 4.825454 22 H 5.147556 5.640361 6.687292 5.641824 5.640029 23 H 4.667268 5.378957 6.303636 5.710989 5.379054 11 12 13 14 15 11 H 0.000000 12 H 1.744983 0.000000 13 C 3.375951 3.017044 0.000000 14 H 4.278922 3.890330 1.087085 0.000000 15 C 3.838682 3.513521 1.424204 2.174611 0.000000 16 H 4.913986 4.561252 2.174611 2.490641 1.087086 17 H 3.421382 4.485919 3.963224 4.809400 3.439231 18 H 2.307924 3.732024 3.438781 4.042390 3.962997 19 O 4.634080 5.412655 3.559459 3.994783 3.067178 20 O 4.014092 4.907942 3.066772 3.201618 3.558445 21 C 4.994608 5.835984 3.698006 3.811519 3.697568 22 H 5.640389 6.687116 4.759302 4.869043 4.758996 23 H 5.710247 6.304244 3.747379 3.591163 3.746729 16 17 18 19 20 16 H 0.000000 17 H 4.043068 0.000000 18 H 4.808934 2.723968 0.000000 19 O 3.201981 2.112364 3.270600 0.000000 20 O 3.993271 3.270629 2.112389 2.288862 0.000000 21 C 3.810660 3.173843 3.173767 1.421301 1.421295 22 H 4.868401 3.580664 3.580434 2.075004 2.075016 23 H 3.589861 4.052542 4.052548 2.063122 2.063100 21 22 23 21 C 0.000000 22 H 1.104892 0.000000 23 H 1.093119 1.808353 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9414612 0.9909933 0.9207318 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 647.7841571884 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000124 -0.000003 0.000115 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.491842820 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.23D-01 1.45D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.49D-02 3.27D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-04 1.91D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.72D-07 1.07D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.13D-09 5.16D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.36D-13 1.19D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.80D-16 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005670571 0.001856395 0.003787966 2 6 0.005665700 -0.001855171 0.003789037 3 6 -0.005463618 0.000799593 -0.004974794 4 6 -0.005463082 -0.000798976 -0.004973037 5 1 0.000321345 0.000111313 0.000219552 6 1 0.000320784 -0.000111219 0.000219404 7 6 0.000250259 -0.000077039 0.000296375 8 1 0.000084029 0.000043901 -0.000297713 9 1 -0.000213603 -0.000004361 0.000094326 10 6 0.000253275 0.000077748 0.000300114 11 1 -0.000212893 0.000005059 0.000094860 12 1 0.000084217 -0.000044611 -0.000296850 13 6 0.000131977 0.000982956 -0.000278291 14 1 -0.000268575 -0.000011941 -0.000176367 15 6 0.000130962 -0.000983523 -0.000277486 16 1 -0.000268849 0.000011944 -0.000176497 17 1 0.000190103 0.000018933 0.000534971 18 1 0.000190604 -0.000019759 0.000536752 19 8 -0.000438271 -0.000039476 0.000546300 20 8 -0.000445076 0.000039692 0.000537239 21 6 -0.000464923 -0.000001207 0.000469787 22 1 0.000000431 -0.000000138 -0.000008510 23 1 -0.000055369 -0.000000114 0.000032864 ------------------------------------------------------------------- Cartesian Forces: Max 0.005670571 RMS 0.001767864 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 = 0.000003653 at pt 14 Maximum DWI gradient std dev = 0.033184980 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 0.53116 # 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 1.183091 1.380688 0.306575 2 6 0 1.182615 -1.380536 0.307619 3 6 0 -0.765277 -0.679103 -0.939194 4 6 0 -0.765301 0.679099 -0.939136 5 1 0 1.026341 2.456268 0.244633 6 1 0 1.025389 -2.456083 0.246370 7 6 0 2.119074 -0.779716 -0.716661 8 1 0 3.132498 -1.136832 -0.485637 9 1 0 1.899098 -1.173624 -1.718121 10 6 0 2.118841 0.778792 -0.717724 11 1 0 1.897812 1.171303 -1.719511 12 1 0 3.132376 1.136527 -0.488164 13 6 0 0.850475 0.715450 1.451242 14 1 0 0.377181 1.246398 2.273292 15 6 0 0.850075 -0.714336 1.451742 16 1 0 0.376369 -1.244443 2.274099 17 1 0 -0.386471 -1.368596 -1.677354 18 1 0 -0.386669 1.368674 -1.677306 19 8 0 -1.765030 -1.144653 -0.091709 20 8 0 -1.764883 1.144487 -0.091371 21 6 0 -2.556283 -0.000071 0.199466 22 1 0 -3.461065 0.000069 -0.434934 23 1 0 -2.825358 -0.000199 1.258741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.761224 0.000000 3 C 3.096904 2.416781 0.000000 4 C 2.416663 3.096913 1.358202 0.000000 5 H 1.088706 3.840501 3.800249 2.787404 0.000000 6 H 3.840482 1.088702 2.787418 3.800179 4.912351 7 C 2.567181 1.512313 2.894671 3.239947 3.548202 8 H 3.281111 2.119126 3.950681 4.323899 4.228422 9 H 3.337150 2.158654 2.819605 3.337428 4.217845 10 C 1.512314 2.567205 3.239234 2.894346 2.221173 11 H 2.158632 3.336562 3.335407 2.818408 2.503689 12 H 2.119183 3.281835 4.323382 3.950254 2.591156 13 C 1.365077 2.410674 3.204624 2.885474 2.125389 14 H 2.129672 3.378369 3.915716 3.456414 2.449623 15 C 2.410691 1.365072 2.885684 3.204278 3.397191 16 H 3.378352 2.129694 3.456618 3.915138 4.270416 17 H 3.736049 2.530275 1.078784 2.209418 4.507733 18 H 2.529837 3.736406 2.209421 1.078782 2.621700 19 O 3.902229 2.983909 1.390853 2.245809 4.568534 20 O 2.984075 3.901624 2.245773 1.390847 3.102354 21 C 3.987591 3.987071 2.228303 2.228296 4.344057 22 H 4.901442 4.901144 2.825390 2.825321 5.160575 23 H 4.345242 4.344400 3.088003 3.088032 4.679554 6 7 8 9 10 6 H 0.000000 7 C 2.221211 0.000000 8 H 2.591557 1.099060 0.000000 9 H 2.503456 1.098397 1.744032 0.000000 10 C 3.548172 1.558508 2.179674 2.204769 0.000000 11 H 4.217077 2.204799 2.893852 2.344927 1.098406 12 H 4.229157 2.179673 2.273360 2.893192 1.099056 13 C 3.397195 2.923126 3.519955 3.835763 2.513400 14 H 4.270475 4.009881 4.569819 4.909595 3.492594 15 C 2.125403 2.513285 3.023474 3.370375 2.923316 16 H 2.449690 3.492511 3.901791 4.273352 4.010074 17 H 2.622345 2.747265 3.722506 2.294233 3.436386 18 H 4.508126 3.437610 4.481314 3.419017 2.747060 19 O 3.101707 3.950950 4.913352 4.008976 4.379039 20 O 4.567689 4.379345 5.417029 4.630843 3.950868 21 C 4.343105 4.827638 5.841560 4.990470 4.827488 22 H 5.159954 5.641399 6.691053 5.635199 5.641075 23 H 4.678089 5.381195 6.311168 5.706060 5.381295 11 12 13 14 15 11 H 0.000000 12 H 1.744010 0.000000 13 C 3.370222 3.024182 0.000000 14 H 4.273223 3.902411 1.087051 0.000000 15 C 3.835392 3.521055 1.429786 2.177855 0.000000 16 H 4.909128 4.571071 2.177855 2.490842 1.087052 17 H 3.416257 4.480189 3.957448 4.798851 3.427586 18 H 2.293380 3.721778 3.427103 4.025624 3.957196 19 O 4.629234 5.417152 3.561115 3.987408 3.066951 20 O 4.008353 4.913314 3.066565 3.192250 3.560115 21 C 4.989344 5.841706 3.699312 3.802585 3.698870 22 H 5.633781 6.690876 4.760126 4.860037 4.759816 23 H 5.705325 6.311768 3.749794 3.583236 3.749140 16 17 18 19 20 16 H 0.000000 17 H 4.026328 0.000000 18 H 4.798355 2.737269 0.000000 19 O 3.192584 2.113018 3.275791 0.000000 20 O 3.985899 3.275812 2.113036 2.289139 0.000000 21 C 3.801711 3.178584 3.178515 1.421594 1.421588 22 H 4.859379 3.587475 3.587265 2.074783 2.074792 23 H 3.581920 4.054791 4.054798 2.063440 2.063423 21 22 23 21 C 0.000000 22 H 1.105032 0.000000 23 H 1.092915 1.809049 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9350305 0.9866831 0.9171630 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 647.0247572663 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000146 0.000000 0.000124 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.493191425 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-01 1.38D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.52D-02 3.47D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-04 1.92D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.81D-07 1.16D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-09 5.25D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.73D-13 1.14D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D-16 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007459077 0.002398142 0.004912143 2 6 0.007453211 -0.002396728 0.004913675 3 6 -0.007229470 0.000988449 -0.006453102 4 6 -0.007229651 -0.000988305 -0.006450571 5 1 0.000483287 0.000163742 0.000315226 6 1 0.000482563 -0.000163532 0.000315080 7 6 0.000467326 -0.000096831 0.000437101 8 1 0.000128277 0.000050990 -0.000405528 9 1 -0.000287075 -0.000000169 0.000126569 10 6 0.000469692 0.000097187 0.000440904 11 1 -0.000286531 0.000000785 0.000127369 12 1 0.000128148 -0.000051884 -0.000404807 13 6 0.000142288 0.001190710 -0.000326154 14 1 -0.000329335 -0.000006719 -0.000202344 15 6 0.000141005 -0.001190766 -0.000325294 16 1 -0.000329703 0.000006828 -0.000202655 17 1 0.000217260 -0.000032911 0.000565719 18 1 0.000217943 0.000032821 0.000566902 19 8 -0.000686752 -0.000038550 0.000679848 20 8 -0.000693665 0.000038298 0.000671532 21 6 -0.000640773 -0.000001251 0.000656858 22 1 -0.000006864 -0.000000340 -0.000004355 23 1 -0.000070256 0.000000035 0.000045883 ------------------------------------------------------------------- Cartesian Forces: Max 0.007459077 RMS 0.002314620 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 = 0.000003328 at pt 28 Maximum DWI gradient std dev = 0.019721856 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 0.79672 # 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 1.198340 1.385463 0.316737 2 6 0 1.197851 -1.385308 0.317784 3 6 0 -0.780291 -0.676231 -0.951996 4 6 0 -0.780316 0.676226 -0.951933 5 1 0 1.038762 2.460464 0.252550 6 1 0 1.037792 -2.460274 0.254284 7 6 0 2.120137 -0.779868 -0.715745 8 1 0 3.136407 -1.135951 -0.495411 9 1 0 1.892118 -1.173594 -1.715485 10 6 0 2.119908 0.778944 -0.716801 11 1 0 1.890843 1.171286 -1.716856 12 1 0 3.136279 1.135625 -0.497924 13 6 0 0.850794 0.717957 1.450453 14 1 0 0.369194 1.246542 2.269151 15 6 0 0.850392 -0.716842 1.450954 16 1 0 0.368371 -1.244585 2.269951 17 1 0 -0.379558 -1.374384 -1.668987 18 1 0 -0.379738 1.374468 -1.668919 19 8 0 -1.766193 -1.144744 -0.090688 20 8 0 -1.766056 1.144577 -0.090362 21 6 0 -2.557608 -0.000074 0.200838 22 1 0 -3.461534 0.000061 -0.434983 23 1 0 -2.826947 -0.000198 1.259847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.770772 0.000000 3 C 3.126539 2.455235 0.000000 4 C 2.455121 3.126540 1.352458 0.000000 5 H 1.088674 3.849614 3.820829 2.818391 0.000000 6 H 3.849594 1.088670 2.818394 3.820748 4.920738 7 C 2.569900 1.511738 2.911878 3.254017 3.550594 8 H 3.282258 2.116946 3.969928 4.339714 4.230102 9 H 3.340663 2.158937 2.823483 3.338675 4.219923 10 C 1.511739 2.569930 3.253307 2.911553 2.221717 11 H 2.158919 3.340085 3.336657 2.822283 2.503314 12 H 2.117003 3.282984 4.339185 3.969495 2.591909 13 C 1.360759 2.413941 3.221173 2.904087 2.122883 14 H 2.125724 3.379519 3.923540 3.467278 2.447163 15 C 2.413960 1.360754 2.904298 3.220825 3.401019 16 H 3.379504 2.125746 3.467477 3.922950 4.271617 17 H 3.748282 2.536848 1.077998 2.209022 4.517742 18 H 2.536391 3.748619 2.209024 1.077995 2.623655 19 O 3.918724 3.001713 1.390453 2.242684 4.580732 20 O 3.001899 3.918118 2.242653 1.390446 3.117074 21 C 4.005033 4.004501 2.223752 2.223742 4.357843 22 H 4.919233 4.918921 2.813138 2.813071 5.174838 23 H 4.360326 4.359474 3.088377 3.088401 4.691823 6 7 8 9 10 6 H 0.000000 7 C 2.221754 0.000000 8 H 2.592307 1.099157 0.000000 9 H 2.503080 1.098404 1.743058 0.000000 10 C 3.550566 1.558812 2.179245 2.204918 0.000000 11 H 4.219160 2.204948 2.892524 2.344880 1.098413 12 H 4.230834 2.179244 2.271577 2.891864 1.099154 13 C 3.401020 2.923546 3.528085 3.832164 2.512242 14 H 4.271675 4.010205 4.580016 4.904455 3.492787 15 C 2.122898 2.512133 3.031477 3.364543 2.923732 16 H 2.447231 3.492710 3.914211 4.267381 4.010391 17 H 2.624311 2.740546 3.714315 2.281007 3.433775 18 H 4.518113 3.434979 4.476896 3.414106 2.740330 19 O 3.116401 3.953150 4.919285 4.003004 4.381139 20 O 4.579880 4.381448 5.422086 4.625709 3.953078 21 C 4.356873 4.830062 5.847802 4.984928 4.829916 22 H 5.174193 5.642887 6.695297 5.628388 5.642568 23 H 4.690345 5.383724 6.319213 5.700792 5.383825 11 12 13 14 15 11 H 0.000000 12 H 1.743037 0.000000 13 C 3.364380 3.032171 0.000000 14 H 4.267239 3.914814 1.087019 0.000000 15 C 3.831786 3.529170 1.434799 2.180797 0.000000 16 H 4.903975 4.581249 2.180797 2.491127 1.087020 17 H 3.411370 4.475784 3.952538 4.789448 3.417480 18 H 2.280158 3.713577 3.416971 4.010693 3.952266 19 O 4.624103 5.422191 3.562779 3.980826 3.066966 20 O 4.002387 4.919256 3.066597 3.183864 3.561788 21 C 4.983809 5.847943 3.700583 3.794488 3.700137 22 H 5.626980 6.695119 4.760926 4.851859 4.760611 23 H 5.700059 6.319803 3.752047 3.576083 3.751389 16 17 18 19 20 16 H 0.000000 17 H 4.011418 0.000000 18 H 4.788925 2.748853 0.000000 19 O 3.184172 2.113414 3.280168 0.000000 20 O 3.979315 3.280183 2.113426 2.289322 0.000000 21 C 3.793599 3.182589 3.182526 1.421828 1.421822 22 H 4.851184 3.593111 3.592918 2.074440 2.074446 23 H 3.574754 4.056620 4.056625 2.063766 2.063750 21 22 23 21 C 0.000000 22 H 1.105147 0.000000 23 H 1.092723 1.809737 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9283891 0.9821487 0.9134340 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 646.2118833932 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000166 0.000000 0.000129 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.494834583 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.54D-02 3.94D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-04 1.93D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.97D-07 1.23D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-09 5.32D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-12 1.10D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.04D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008635156 0.002711837 0.005577791 2 6 0.008628626 -0.002710216 0.005579577 3 6 -0.008407497 0.000963294 -0.007398670 4 6 -0.008407734 -0.000962857 -0.007395805 5 1 0.000639989 0.000205578 0.000401558 6 1 0.000639125 -0.000205362 0.000401452 7 6 0.000734336 -0.000110593 0.000571451 8 1 0.000164807 0.000051971 -0.000489213 9 1 -0.000340605 0.000006918 0.000156039 10 6 0.000736241 0.000110592 0.000575266 11 1 -0.000340176 -0.000006342 0.000156960 12 1 0.000164540 -0.000052986 -0.000488603 13 6 0.000126551 0.001236135 -0.000311230 14 1 -0.000344987 -0.000001406 -0.000204846 15 6 0.000125031 -0.001235691 -0.000310507 16 1 -0.000345428 0.000001555 -0.000205207 17 1 0.000186766 -0.000056981 0.000530678 18 1 0.000187420 0.000056975 0.000531856 19 8 -0.000944387 -0.000013096 0.000721429 20 8 -0.000951558 0.000012371 0.000713536 21 6 -0.000790475 -0.000001352 0.000819754 22 1 -0.000018497 -0.000000354 0.000007263 23 1 -0.000077244 0.000000009 0.000059474 ------------------------------------------------------------------- Cartesian Forces: Max 0.008635156 RMS 0.002667070 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 = 0.000002827 at pt 28 Maximum DWI gradient std dev = 0.014058745 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 1.06228 # 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 1.213666 1.390156 0.326693 2 6 0 1.213166 -1.389998 0.327743 3 6 0 -0.795403 -0.673911 -0.964831 4 6 0 -0.795429 0.673907 -0.964763 5 1 0 1.053036 2.464919 0.261348 6 1 0 1.052048 -2.464725 0.263080 7 6 0 2.121575 -0.780019 -0.714693 8 1 0 3.140652 -1.135204 -0.505682 9 1 0 1.884899 -1.173424 -1.712551 10 6 0 2.121349 0.779095 -0.715742 11 1 0 1.883631 1.171127 -1.713902 12 1 0 3.140518 1.134856 -0.508185 13 6 0 0.851037 0.720172 1.449832 14 1 0 0.362085 1.246726 2.265440 15 6 0 0.850632 -0.719057 1.450334 16 1 0 0.361253 -1.244765 2.266233 17 1 0 -0.374566 -1.379295 -1.661984 18 1 0 -0.374731 1.379385 -1.661896 19 8 0 -1.767576 -1.144780 -0.089766 20 8 0 -1.767448 1.144612 -0.089449 21 6 0 -2.559044 -0.000076 0.202338 22 1 0 -3.462223 0.000054 -0.434711 23 1 0 -2.828450 -0.000198 1.261143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.780154 0.000000 3 C 3.156701 2.493567 0.000000 4 C 2.493458 3.156695 1.347818 0.000000 5 H 1.088663 3.858812 3.843500 2.850946 0.000000 6 H 3.858792 1.088659 2.850939 3.843407 4.929644 7 C 2.572633 1.511275 2.929605 3.268845 3.553034 8 H 3.283834 2.115354 3.989503 4.356187 4.231708 9 H 3.343802 2.158918 2.827121 3.340056 4.222062 10 C 1.511275 2.572668 3.268136 2.929278 2.222160 11 H 2.158901 3.343232 3.338037 2.825916 2.503078 12 H 2.115410 3.284562 4.355644 3.989062 2.592070 13 C 1.357137 2.417238 3.238028 2.922885 2.120716 14 H 2.122382 3.381024 3.932337 3.478817 2.444953 15 C 2.417259 1.357131 2.923096 3.237678 3.404755 16 H 3.381010 2.122403 3.479009 3.931736 4.273158 17 H 3.761273 2.545588 1.077354 2.208819 4.529375 18 H 2.545114 3.761590 2.208821 1.077350 2.629785 19 O 3.935370 3.019812 1.390172 2.240158 4.594459 20 O 3.020017 3.934762 2.240132 1.390165 3.133911 21 C 4.022630 4.022086 2.219632 2.219621 4.373421 22 H 4.937211 4.936886 2.801283 2.801218 5.191110 23 H 4.375498 4.374636 3.089034 3.089053 4.705564 6 7 8 9 10 6 H 0.000000 7 C 2.222197 0.000000 8 H 2.592467 1.099254 0.000000 9 H 2.502841 1.098409 1.742099 0.000000 10 C 3.553008 1.559115 2.178909 2.204965 0.000000 11 H 4.221304 2.204996 2.891204 2.344552 1.098418 12 H 4.232439 2.178908 2.270061 2.890542 1.099250 13 C 3.404755 2.924040 3.536778 3.828217 2.511349 14 H 4.273214 4.010573 4.590549 4.899031 3.493012 15 C 2.120731 2.511246 3.040292 3.358571 2.924221 16 H 2.445020 3.492942 3.926905 4.261139 4.010751 17 H 2.630448 2.736277 3.708554 2.269388 3.432727 18 H 4.529726 3.433914 4.474137 3.409594 2.736050 19 O 3.133215 3.955891 4.925828 3.996852 4.383706 20 O 4.593598 4.384020 5.427730 4.620323 3.955829 21 C 4.372433 4.832955 5.854600 4.979174 4.832810 22 H 5.190442 5.644971 6.700135 5.621533 5.644657 23 H 4.704072 5.386538 6.327724 5.695171 5.386639 11 12 13 14 15 11 H 0.000000 12 H 1.742078 0.000000 13 C 3.358396 3.040973 0.000000 14 H 4.260984 3.927493 1.086991 0.000000 15 C 3.827829 3.537848 1.439229 2.183432 0.000000 16 H 4.898535 4.591765 2.183432 2.491490 1.086992 17 H 3.406876 4.473033 3.948830 4.781558 3.409332 18 H 2.268540 3.707805 3.408800 3.998058 3.948538 19 O 4.618718 5.427817 3.564483 3.975141 3.067272 20 O 3.996239 4.925806 3.066920 3.176608 3.563500 21 C 4.978057 5.854735 3.701844 3.787334 3.701394 22 H 5.620133 6.699952 4.761752 4.844619 4.761432 23 H 5.694436 6.328305 3.754086 3.569726 3.753424 16 17 18 19 20 16 H 0.000000 17 H 3.998802 0.000000 18 H 4.781008 2.758680 0.000000 19 O 3.176891 2.113608 3.283751 0.000000 20 O 3.973628 3.283761 2.113615 2.289391 0.000000 21 C 3.786429 3.185888 3.185829 1.422003 1.421997 22 H 4.843928 3.597558 3.597381 2.073996 2.074001 23 H 3.568382 4.058093 4.058097 2.064092 2.064077 21 22 23 21 C 0.000000 22 H 1.105244 0.000000 23 H 1.092542 1.810411 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9216086 0.9773772 0.9095420 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 645.3475646070 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000186 0.000000 0.000130 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.496656039 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.19D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.57D-02 4.40D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.81D-04 1.94D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 8.15D-07 1.26D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.25D-09 5.29D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-12 1.08D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 9.04D-16 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009293317 0.002822156 0.005884099 2 6 0.009286381 -0.002820415 0.005885944 3 6 -0.009086096 0.000824354 -0.007884953 4 6 -0.009086256 -0.000823644 -0.007881896 5 1 0.000780625 0.000234031 0.000474644 6 1 0.000779671 -0.000233820 0.000474586 7 6 0.001026910 -0.000116877 0.000691668 8 1 0.000192760 0.000047588 -0.000546762 9 1 -0.000373900 0.000015500 0.000181627 10 6 0.001028516 0.000116535 0.000695450 11 1 -0.000373552 -0.000014963 0.000182630 12 1 0.000192400 -0.000048697 -0.000546245 13 6 0.000105098 0.001172219 -0.000265590 14 1 -0.000326957 0.000003392 -0.000190442 15 6 0.000103383 -0.001171299 -0.000265090 16 1 -0.000327432 -0.000003214 -0.000190822 17 1 0.000113564 -0.000060050 0.000445848 18 1 0.000114177 0.000060102 0.000446994 19 8 -0.001202440 0.000028892 0.000677789 20 8 -0.001209778 -0.000029873 0.000670426 21 6 -0.000919280 -0.000001524 0.000959502 22 1 -0.000035389 -0.000000370 0.000026853 23 1 -0.000075723 -0.000000022 0.000073739 ------------------------------------------------------------------- Cartesian Forces: Max 0.009293317 RMS 0.002858215 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 = 0.000002278 at pt 28 Maximum DWI gradient std dev = 0.010703626 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 1.32784 # 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 1.229043 1.394698 0.336449 2 6 0 1.228531 -1.394537 0.337502 3 6 0 -0.810594 -0.672072 -0.977634 4 6 0 -0.810621 0.672069 -0.977561 5 1 0 1.069201 2.469580 0.271040 6 1 0 1.068194 -2.469383 0.272771 7 6 0 2.123428 -0.780165 -0.713499 8 1 0 3.145224 -1.134627 -0.516371 9 1 0 1.877508 -1.173110 -1.709307 10 6 0 2.123204 0.779240 -0.714542 11 1 0 1.876246 1.170822 -1.710638 12 1 0 3.145082 1.134257 -0.518866 13 6 0 0.851229 0.722105 1.449354 14 1 0 0.355926 1.246947 2.262198 15 6 0 0.850821 -0.720988 1.449857 16 1 0 0.355084 -1.244983 2.262985 17 1 0 -0.371706 -1.383340 -1.656657 18 1 0 -0.371856 1.383436 -1.656552 19 8 0 -1.769210 -1.144754 -0.088981 20 8 0 -1.769091 1.144585 -0.088673 21 6 0 -2.560614 -0.000079 0.203985 22 1 0 -3.463234 0.000047 -0.433995 23 1 0 -2.829785 -0.000199 1.262675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.789235 0.000000 3 C 3.187236 2.531713 0.000000 4 C 2.531608 3.187223 1.344141 0.000000 5 H 1.088669 3.867972 3.868178 2.885096 0.000000 6 H 3.867951 1.088665 2.885079 3.868074 4.938963 7 C 2.575334 1.510925 2.947870 3.284411 3.555497 8 H 3.285808 2.114323 4.009391 4.373277 4.233225 9 H 3.346530 2.158616 2.830597 3.341583 4.224255 10 C 1.510925 2.575372 3.283702 2.947540 2.222509 11 H 2.158601 3.345965 3.339560 2.829383 2.503027 12 H 2.114379 3.286538 4.372718 4.008940 2.591587 13 C 1.354135 2.420485 3.255097 2.941796 2.118868 14 H 2.119593 3.382800 3.942071 3.491039 2.443011 15 C 2.420507 1.354130 2.942007 3.254743 3.408376 16 H 3.382788 2.119613 3.491224 3.941458 4.275018 17 H 3.775230 2.556864 1.076846 2.208738 4.542821 18 H 2.556376 3.775529 2.208740 1.076841 2.640448 19 O 3.952129 3.038212 1.389992 2.238149 4.609729 20 O 3.038436 3.951519 2.238127 1.389985 3.152920 21 C 4.040352 4.039797 2.215935 2.215922 4.390816 22 H 4.955411 4.955071 2.789944 2.789881 5.209476 23 H 4.390640 4.389767 3.089908 3.089923 4.720725 6 7 8 9 10 6 H 0.000000 7 C 2.222545 0.000000 8 H 2.591982 1.099350 0.000000 9 H 2.502788 1.098414 1.741171 0.000000 10 C 3.555473 1.559406 2.178688 2.204902 0.000000 11 H 4.223500 2.204934 2.889926 2.343933 1.098423 12 H 4.233955 2.178685 2.268885 2.889262 1.099345 13 C 3.408374 2.924592 3.545975 3.823902 2.510703 14 H 4.275073 4.010988 4.601361 4.893336 3.493280 15 C 2.118883 2.510605 3.049825 3.352434 2.924768 16 H 2.443078 3.493215 3.939781 4.254649 4.011158 17 H 2.641116 2.734787 3.705523 2.259631 3.433498 18 H 4.543153 3.434670 4.473310 3.405635 2.734550 19 O 3.152200 3.959239 4.932993 3.990591 4.386795 20 O 4.608860 4.387114 5.433987 4.614743 3.959186 21 C 4.389811 4.836379 5.861970 4.973290 4.836236 22 H 5.208785 5.647800 6.705668 5.614824 5.647490 23 H 4.719218 5.389613 6.336613 5.689201 5.389714 11 12 13 14 15 11 H 0.000000 12 H 1.741150 0.000000 13 C 3.352247 3.050495 0.000000 14 H 4.254480 3.940356 1.086968 0.000000 15 C 3.823503 3.547032 1.443093 2.185770 0.000000 16 H 4.892824 4.602560 2.185770 2.491930 1.086969 17 H 3.402932 4.472210 3.946616 4.775488 3.403485 18 H 2.258782 3.704764 3.402932 3.988095 3.946304 19 O 4.613135 5.434055 3.566278 3.970452 3.067925 20 O 3.989980 4.932977 3.067587 3.170611 3.565301 21 C 4.972174 5.862098 3.703129 3.781206 3.702674 22 H 5.613429 6.705481 4.762664 4.838410 4.762338 23 H 5.688463 6.337185 3.755854 3.564152 3.755188 16 17 18 19 20 16 H 0.000000 17 H 3.988854 0.000000 18 H 4.774913 2.766776 0.000000 19 O 3.170870 2.113658 3.286582 0.000000 20 O 3.968935 3.286588 2.113660 2.289339 0.000000 21 C 3.780286 3.188530 3.188475 1.422122 1.422115 22 H 4.837701 3.600862 3.600698 2.073480 2.073484 23 H 3.562794 4.059278 4.059279 2.064413 2.064399 21 22 23 21 C 0.000000 22 H 1.105325 0.000000 23 H 1.092372 1.811063 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9147703 0.9723619 0.9054871 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 644.4359136724 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000204 0.000000 0.000130 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.498562955 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.17D-01 1.24D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.59D-02 4.80D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.83D-04 1.95D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 8.29D-07 1.26D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-09 5.15D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.14D-12 1.03D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 9.25D-16 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009538598 0.002765966 0.005925307 2 6 0.009531494 -0.002764163 0.005927075 3 6 -0.009366453 0.000648763 -0.007999670 4 6 -0.009366459 -0.000647822 -0.007996571 5 1 0.000896630 0.000247868 0.000531604 6 1 0.000895633 -0.000247660 0.000531597 7 6 0.001320554 -0.000115547 0.000793072 8 1 0.000211782 0.000039148 -0.000578226 9 1 -0.000388014 0.000024364 0.000202663 10 6 0.001321984 0.000114862 0.000796769 11 1 -0.000387728 -0.000023866 0.000203711 12 1 0.000211368 -0.000040316 -0.000577784 13 6 0.000093829 0.001047384 -0.000212477 14 1 -0.000286704 0.000007568 -0.000165377 15 6 0.000091970 -0.001046034 -0.000212279 16 1 -0.000287185 -0.000007368 -0.000165755 17 1 0.000016062 -0.000052028 0.000328392 18 1 0.000016619 0.000052138 0.000329462 19 8 -0.001452440 0.000076637 0.000562193 20 8 -0.001459847 -0.000077753 0.000555474 21 6 -0.001028564 -0.000001711 0.001078341 22 1 -0.000057286 -0.000000379 0.000053864 23 1 -0.000065845 -0.000000049 0.000088613 ------------------------------------------------------------------- Cartesian Forces: Max 0.009538598 RMS 0.002923381 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 = 0.000001754 at pt 33 Maximum DWI gradient std dev = 0.008376408 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 1.59340 # 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 1.244441 1.399023 0.346010 2 6 0 1.243918 -1.398859 0.347066 3 6 0 -0.825844 -0.670637 -0.990340 4 6 0 -0.825871 0.670635 -0.990261 5 1 0 1.087205 2.474368 0.281599 6 1 0 1.086179 -2.474167 0.283330 7 6 0 2.125727 -0.780299 -0.712160 8 1 0 3.150099 -1.134251 -0.527360 9 1 0 1.870039 -1.172653 -1.705745 10 6 0 2.125506 0.779373 -0.713197 11 1 0 1.868781 1.170373 -1.707057 12 1 0 3.149948 1.133859 -0.529847 13 6 0 0.851406 0.723773 1.448992 14 1 0 0.350767 1.247209 2.259447 15 6 0 0.850995 -0.722653 1.449495 16 1 0 0.349915 -1.245240 2.260227 17 1 0 -0.371106 -1.386569 -1.653236 18 1 0 -0.371245 1.386671 -1.653113 19 8 0 -1.771128 -1.144669 -0.088376 20 8 0 -1.771018 1.144498 -0.088076 21 6 0 -2.562336 -0.000082 0.205801 22 1 0 -3.464675 0.000039 -0.432699 23 1 0 -2.830854 -0.000201 1.264494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.797881 0.000000 3 C 3.217981 2.569606 0.000000 4 C 2.569506 3.217961 1.341273 0.000000 5 H 1.088688 3.876949 3.894695 2.920777 0.000000 6 H 3.876928 1.088684 2.920751 3.894580 4.948536 7 C 2.577951 1.510683 2.966679 3.300679 3.557941 8 H 3.288127 2.113802 4.029567 4.390925 4.234628 9 H 3.348818 2.158061 2.834010 3.343286 4.226479 10 C 1.510682 2.577992 3.299970 2.966347 2.222768 11 H 2.158046 3.348257 3.341258 2.832788 2.503201 12 H 2.113858 3.288857 4.390351 4.029106 2.590429 13 C 1.351668 2.423607 3.272291 2.960750 2.117308 14 H 2.117296 3.384759 3.952678 3.503929 2.441341 15 C 2.423631 1.351663 2.960961 3.271933 3.411851 16 H 3.384750 2.117316 3.504107 3.952054 4.277155 17 H 3.790316 2.570926 1.076465 2.208719 4.558190 18 H 2.570425 3.790599 2.208720 1.076459 2.655800 19 O 3.968969 3.056915 1.389895 2.236568 4.626487 20 O 3.057157 3.968357 2.236549 1.389887 3.174059 21 C 4.058165 4.057599 2.212646 2.212631 4.409966 22 H 4.973863 4.973509 2.779244 2.779183 5.229927 23 H 4.405618 4.404735 3.090926 3.090938 4.737168 6 7 8 9 10 6 H 0.000000 7 C 2.222803 0.000000 8 H 2.590822 1.099441 0.000000 9 H 2.502958 1.098421 1.740293 0.000000 10 C 3.557919 1.559671 2.178596 2.204726 0.000000 11 H 4.225728 2.204758 2.888728 2.343026 1.098429 12 H 4.235357 2.178592 2.268111 2.888061 1.099437 13 C 3.411848 2.925184 3.555588 3.819215 2.510275 14 H 4.277208 4.011449 4.612364 4.887399 3.493592 15 C 2.117322 2.510183 3.059942 3.346115 2.925354 16 H 2.441406 3.493532 3.952719 4.247938 4.011612 17 H 2.656471 2.736304 3.705421 2.251943 3.436284 18 H 4.558505 3.437443 4.474620 3.402390 2.736058 19 O 3.173316 3.963250 4.940778 3.984315 4.390455 20 O 4.625609 4.390780 5.440869 4.609050 3.963204 21 C 4.408942 4.840385 5.869904 4.967382 4.840245 22 H 5.229212 5.651515 6.711989 5.608478 5.651208 23 H 4.735645 5.392904 6.345755 5.682901 5.393004 11 12 13 14 15 11 H 0.000000 12 H 1.740271 0.000000 13 C 3.345915 3.060600 0.000000 14 H 4.247755 3.953281 1.086951 0.000000 15 C 3.818803 3.556630 1.446427 2.187832 0.000000 16 H 4.886868 4.613547 2.187832 2.492450 1.086952 17 H 3.399698 4.473520 3.946125 4.771476 3.400185 18 H 2.251091 3.704651 3.399612 3.981065 3.945795 19 O 4.607438 5.440917 3.568230 3.966837 3.068986 20 O 3.983705 4.940768 3.068664 3.165973 3.567259 21 C 4.966266 5.870025 3.704474 3.776158 3.704014 22 H 5.607087 6.711798 4.763728 4.833289 4.763397 23 H 5.682159 6.346318 3.757289 3.559308 3.756618 16 17 18 19 20 16 H 0.000000 17 H 3.981839 0.000000 18 H 4.770876 2.773240 0.000000 19 O 3.166209 2.113614 3.288732 0.000000 20 O 3.965317 3.288736 2.113612 2.289168 0.000000 21 C 3.775222 3.190589 3.190537 1.422193 1.422186 22 H 4.832564 3.603132 3.602981 2.072924 2.072927 23 H 3.557935 4.060237 4.060237 2.064724 2.064711 21 22 23 21 C 0.000000 22 H 1.105394 0.000000 23 H 1.092215 1.811682 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9079565 0.9671025 0.9012717 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 643.4824349106 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000221 0.000000 0.000129 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.500485412 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.15D-01 1.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.60D-02 5.12D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-04 1.96D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 8.35D-07 1.22D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.35D-09 4.86D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.18D-12 1.03D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 9.22D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009473959 0.002586755 0.005781682 2 6 0.009466909 -0.002584955 0.005783241 3 6 -0.009346632 0.000481995 -0.007835952 4 6 -0.009346526 -0.000480783 -0.007832880 5 1 0.000982437 0.000247329 0.000570914 6 1 0.000981427 -0.000247169 0.000570952 7 6 0.001594599 -0.000107539 0.000873947 8 1 0.000222536 0.000028304 -0.000585650 9 1 -0.000385195 0.000032519 0.000218883 10 6 0.001595896 0.000106570 0.000877535 11 1 -0.000384947 -0.000032079 0.000219950 12 1 0.000222092 -0.000029509 -0.000585275 13 6 0.000102617 0.000898196 -0.000164268 14 1 -0.000234444 0.000011059 -0.000135236 15 6 0.000100639 -0.000896418 -0.000164304 16 1 -0.000234914 -0.000010855 -0.000135597 17 1 -0.000089401 -0.000040118 0.000196637 18 1 -0.000088919 0.000040241 0.000197629 19 8 -0.001687919 0.000119843 0.000391872 20 8 -0.001695211 -0.000121074 0.000385817 21 6 -0.001117760 -0.000001843 0.001179337 22 1 -0.000082835 -0.000000392 0.000086963 23 1 -0.000048410 -0.000000081 0.000103802 ------------------------------------------------------------------- Cartesian Forces: Max 0.009473959 RMS 0.002896131 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 = 0.000001326 at pt 33 Maximum DWI gradient std dev = 0.006788201 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 1.85896 # 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 1.259831 1.403069 0.355378 2 6 0 1.259296 -1.402902 0.356436 3 6 0 -0.841131 -0.669529 -1.002887 4 6 0 -0.841158 0.669530 -1.002803 5 1 0 1.106914 2.479183 0.292954 6 1 0 1.105868 -2.478978 0.294687 7 6 0 2.128493 -0.780414 -0.710674 8 1 0 3.155248 -1.134096 -0.538504 9 1 0 1.862601 -1.172059 -1.701866 10 6 0 2.128273 0.779486 -0.711704 11 1 0 1.861347 1.169787 -1.703157 12 1 0 3.155089 1.133680 -0.540985 13 6 0 0.851612 0.725200 1.448722 14 1 0 0.346626 1.247511 2.257188 15 6 0 0.851198 -0.724077 1.449224 16 1 0 0.345766 -1.245538 2.257961 17 1 0 -0.372809 -1.389066 -1.651845 18 1 0 -0.372938 1.389173 -1.651706 19 8 0 -1.773362 -1.144533 -0.087994 20 8 0 -1.773261 1.144361 -0.087701 21 6 0 -2.564224 -0.000085 0.207807 22 1 0 -3.466646 0.000031 -0.430681 23 1 0 -2.831546 -0.000202 1.266654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.805971 0.000000 3 C 3.248783 2.607181 0.000000 4 C 2.607084 3.248755 1.339059 0.000000 5 H 1.088715 3.885593 3.922814 2.957839 0.000000 6 H 3.885573 1.088712 2.957804 3.922689 4.958161 7 C 2.580434 1.510535 2.986026 3.317605 3.560318 8 H 3.290720 2.113719 4.050003 4.409070 4.235892 9 H 3.350653 2.157284 2.837477 3.345213 4.228704 10 C 1.510534 2.580478 3.316896 2.985691 2.222944 11 H 2.157269 3.350093 3.343180 2.836245 2.503627 12 H 2.113775 3.291451 4.408480 4.049531 2.588601 13 C 1.349648 2.426543 3.289534 2.979688 2.115995 14 H 2.115424 3.386814 3.964076 3.517447 2.439932 15 C 2.426567 1.349642 2.979900 3.289171 3.415146 16 H 3.386807 2.115443 3.517619 3.963440 4.279503 17 H 3.806636 2.587886 1.076199 2.208715 4.575497 18 H 2.587375 3.806902 2.208716 1.076193 2.675777 19 O 3.985865 3.075921 1.389861 2.235331 4.644613 20 O 3.076182 3.985249 2.235314 1.389854 3.197195 21 C 4.076029 4.075450 2.209748 2.209732 4.430718 22 H 4.992593 4.992225 2.769307 2.769249 5.252360 23 H 4.420289 4.419395 3.092016 3.092025 4.754672 6 7 8 9 10 6 H 0.000000 7 C 2.222978 0.000000 8 H 2.588991 1.099527 0.000000 9 H 2.503379 1.098429 1.739480 0.000000 10 C 3.560299 1.559901 2.178640 2.204435 0.000000 11 H 4.227957 2.204467 2.887642 2.341847 1.098437 12 H 4.236621 2.178636 2.267777 2.886972 1.099522 13 C 3.415142 2.925796 3.565499 3.814170 2.510030 14 H 4.279553 4.011948 4.623451 4.881250 3.493942 15 C 2.116009 2.509943 3.070477 3.339610 2.925959 16 H 2.439995 3.493887 3.965580 4.241040 4.012103 17 H 2.676449 2.740943 3.708332 2.246476 3.441206 18 H 4.575795 3.442354 4.478191 3.400009 2.740689 19 O 3.196428 3.967970 4.949168 3.978136 4.394727 20 O 4.643726 4.395058 5.448375 4.603349 3.967932 21 C 4.429676 4.845008 5.878377 4.961568 4.844870 22 H 5.251621 5.656241 6.719178 5.602730 5.655939 23 H 4.753133 5.396344 6.354998 5.676299 5.396445 11 12 13 14 15 11 H 0.000000 12 H 1.739458 0.000000 13 C 3.339396 3.071123 0.000000 14 H 4.240843 3.966131 1.086939 0.000000 15 C 3.813743 3.566527 1.449276 2.189647 0.000000 16 H 4.880701 4.624617 2.189648 2.493050 1.086940 17 H 3.397325 4.477089 3.947510 4.769661 3.399564 18 H 2.245619 3.707553 3.398975 3.977095 3.947163 19 O 4.601733 5.448403 3.570418 3.964354 3.070528 20 O 3.977527 4.949163 3.070220 3.162762 3.569451 21 C 4.960450 5.878491 3.705919 3.772201 3.705453 22 H 5.601342 6.718981 4.765015 4.829274 4.764677 23 H 5.675552 6.355552 3.758325 3.555098 3.757649 16 17 18 19 20 16 H 0.000000 17 H 3.977880 0.000000 18 H 4.769039 2.778239 0.000000 19 O 3.162975 2.113522 3.290296 0.000000 20 O 3.962830 3.290298 2.113516 2.288894 0.000000 21 C 3.771249 3.192158 3.192109 1.422225 1.422217 22 H 4.828532 3.604533 3.604393 2.072359 2.072360 23 H 3.553710 4.061029 4.061027 2.065022 2.065010 21 22 23 21 C 0.000000 22 H 1.105456 0.000000 23 H 1.092070 1.812263 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9012439 0.9616039 0.8968997 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 642.4932705502 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000236 0.000000 0.000129 Rot= 1.000000 0.000000 -0.000056 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.502373799 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.13D-01 1.14D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.58D-02 5.33D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.91D-04 2.04D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 8.30D-07 1.26D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.37D-09 4.45D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.19D-12 9.71D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.91D-16 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009190574 0.002328505 0.005516834 2 6 0.009183748 -0.002326739 0.005518172 3 6 -0.009113852 0.000344363 -0.007481285 4 6 -0.009113626 -0.000342974 -0.007478336 5 1 0.001035708 0.000234147 0.000592425 6 1 0.001034719 -0.000234011 0.000592502 7 6 0.001834602 -0.000094767 0.000935022 8 1 0.000226438 0.000016776 -0.000572698 9 1 -0.000368495 0.000039270 0.000230296 10 6 0.001835832 0.000093532 0.000938439 11 1 -0.000368282 -0.000038883 0.000231350 12 1 0.000225988 -0.000017978 -0.000572376 13 6 0.000135604 0.000748475 -0.000124550 14 1 -0.000178425 0.000013735 -0.000104499 15 6 0.000133566 -0.000746368 -0.000124834 16 1 -0.000178872 -0.000013521 -0.000104834 17 1 -0.000190077 -0.000028635 0.000066833 18 1 -0.000189663 0.000028794 0.000067719 19 8 -0.001904007 0.000150534 0.000185241 20 8 -0.001911101 -0.000151795 0.000179925 21 6 -0.001185180 -0.000001964 0.001265524 22 1 -0.000110308 -0.000000391 0.000124259 23 1 -0.000024890 -0.000000104 0.000118869 ------------------------------------------------------------------- Cartesian Forces: Max 0.009190574 RMS 0.002805730 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 = 0.000000959 at pt 33 Maximum DWI gradient std dev = 0.005552958 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 2.12452 # 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 1.275181 1.406789 0.364552 2 6 0 1.274635 -1.406619 0.365612 3 6 0 -0.856434 -0.668680 -1.015224 4 6 0 -0.856460 0.668682 -1.015134 5 1 0 1.128113 2.483913 0.304997 6 1 0 1.127048 -2.483705 0.306732 7 6 0 2.131736 -0.780508 -0.709036 8 1 0 3.160644 -1.134167 -0.549646 9 1 0 1.855313 -1.171344 -1.697676 10 6 0 2.131519 0.779577 -0.710061 11 1 0 1.854063 1.169078 -1.698947 12 1 0 3.160477 1.133727 -0.552123 13 6 0 0.851894 0.726411 1.448525 14 1 0 0.343490 1.247851 2.255400 15 6 0 0.851476 -0.725285 1.449027 16 1 0 0.342620 -1.245874 2.256167 17 1 0 -0.376767 -1.390935 -1.652495 18 1 0 -0.376886 1.391047 -1.652341 19 8 0 -1.775943 -1.144360 -0.087876 20 8 0 -1.775850 1.144186 -0.087589 21 6 0 -2.566280 -0.000088 0.210028 22 1 0 -3.469236 0.000023 -0.427800 23 1 0 -2.831745 -0.000205 1.269207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.813409 0.000000 3 C 3.279502 2.644374 0.000000 4 C 2.644282 3.279467 1.337362 0.000000 5 H 1.088747 3.893762 3.952246 2.996054 0.000000 6 H 3.893743 1.088744 2.996011 3.952111 4.967619 7 C 2.582740 1.510466 3.005896 3.335140 3.562578 8 H 3.293507 2.113991 4.070670 4.427648 4.236992 9 H 3.352031 2.156316 2.841123 3.347428 4.230889 10 C 1.510465 2.582785 3.334431 3.005559 2.223044 11 H 2.156302 3.351471 3.345388 2.839882 2.504313 12 H 2.114047 3.294237 4.427042 4.070187 2.586147 13 C 1.347992 2.429245 3.306768 2.998570 2.114891 14 H 2.113909 3.388885 3.976165 3.531531 2.438760 15 C 2.429270 1.347987 2.998782 3.306400 3.418228 16 H 3.388879 2.113927 3.531696 3.975517 4.281983 17 H 3.824222 2.607706 1.076033 2.208700 4.594659 18 H 2.607188 3.824473 2.208701 1.076027 2.700102 19 O 4.002800 3.095231 1.389871 2.234363 4.663931 20 O 3.095510 4.002182 2.234349 1.389864 3.222111 21 C 4.093898 4.093307 2.207223 2.207207 4.452844 22 H 5.011617 5.011234 2.760248 2.760193 5.276582 23 H 4.434509 4.433603 3.093111 3.093117 4.772946 6 7 8 9 10 6 H 0.000000 7 C 2.223076 0.000000 8 H 2.586533 1.099606 0.000000 9 H 2.504060 1.098440 1.738748 0.000000 10 C 3.562562 1.560085 2.178818 2.204034 0.000000 11 H 4.230145 2.204067 2.886691 2.340423 1.098447 12 H 4.237721 2.178813 2.267895 2.886018 1.099600 13 C 3.418223 2.926409 3.575579 3.808793 2.509932 14 H 4.282030 4.012473 4.634506 4.874928 3.494322 15 C 2.114904 2.509851 3.081256 3.332926 2.926565 16 H 2.438821 3.494271 3.978231 4.233990 4.012620 17 H 2.700773 2.748695 3.714227 2.243311 3.448304 18 H 4.594942 3.449443 4.484057 3.398620 2.748432 19 O 3.221322 3.973434 4.958148 3.972179 4.399648 20 O 4.663035 4.399986 5.456498 4.597761 3.973405 21 C 4.451784 4.850267 5.887351 4.955973 4.850130 22 H 5.275820 5.662086 6.727299 5.597813 5.661787 23 H 4.771391 5.399857 6.364183 5.669433 5.399958 11 12 13 14 15 11 H 0.000000 12 H 1.738727 0.000000 13 C 3.332697 3.081891 0.000000 14 H 4.233779 3.978771 1.086932 0.000000 15 C 3.808350 3.576592 1.451696 2.191244 0.000000 16 H 4.874359 4.635656 2.191245 2.493726 1.086933 17 H 3.395943 4.482949 3.950834 4.770074 3.401634 18 H 2.242449 3.713439 3.401030 3.976164 3.950470 19 O 4.596138 5.456505 3.572931 3.963031 3.072625 20 O 3.971569 4.958147 3.072332 3.161004 3.571968 21 C 4.954853 5.887457 3.707504 3.769305 3.707032 22 H 5.596429 6.727097 4.766592 4.826336 4.766247 23 H 5.668681 6.364728 3.758899 3.551385 3.758217 16 17 18 19 20 16 H 0.000000 17 H 3.976958 0.000000 18 H 4.769431 2.781982 0.000000 19 O 3.161195 2.113416 3.291382 0.000000 20 O 3.961502 3.291383 2.113407 2.288546 0.000000 21 C 3.768338 3.193340 3.193293 1.422230 1.422223 22 H 4.825577 3.605275 3.605146 2.071812 2.071813 23 H 3.549983 4.061698 4.061693 2.065304 2.065294 21 22 23 21 C 0.000000 22 H 1.105511 0.000000 23 H 1.091939 1.812796 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8946970 0.9558754 0.8923757 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 641.4744986575 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000250 0.000000 0.000132 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.504195064 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.11D-01 1.11D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.56D-02 5.45D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.93D-04 2.06D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 8.15D-07 1.34D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.37D-09 3.95D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.19D-12 1.06D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.49D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008762211 0.002030136 0.005178510 2 6 0.008755742 -0.002028438 0.005179614 3 6 -0.008739132 0.000240407 -0.007010292 4 6 -0.008738841 -0.000238877 -0.007007515 5 1 0.001056998 0.000211236 0.000597163 6 1 0.001056051 -0.000211130 0.000597270 7 6 0.002032594 -0.000079623 0.000978486 8 1 0.000225281 0.000005946 -0.000543895 9 1 -0.000341258 0.000044227 0.000237119 10 6 0.002033765 0.000078182 0.000981687 11 1 -0.000341072 -0.000043897 0.000238139 12 1 0.000224842 -0.000007118 -0.000543620 13 6 0.000192566 0.000611688 -0.000092131 14 1 -0.000124650 0.000015465 -0.000076241 15 6 0.000190519 -0.000609326 -0.000092596 16 1 -0.000125068 -0.000015249 -0.000076539 17 1 -0.000277527 -0.000019448 -0.000048827 18 1 -0.000277178 0.000019630 -0.000048048 19 8 -0.002097313 0.000164477 -0.000039951 20 8 -0.002104105 -0.000165737 -0.000044521 21 6 -0.001229740 -0.000002039 0.001339305 22 1 -0.000137656 -0.000000387 0.000163680 23 1 0.000002971 -0.000000125 0.000133203 ------------------------------------------------------------------- Cartesian Forces: Max 0.008762211 RMS 0.002675697 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 = 0.000000668 at pt 33 Maximum DWI gradient std dev = 0.004615553 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 2.39008 # 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 1.290460 1.410151 0.373527 2 6 0 1.289903 -1.409978 0.374588 3 6 0 -0.871734 -0.668028 -1.027312 4 6 0 -0.871760 0.668033 -1.027218 5 1 0 1.150528 2.488452 0.317590 6 1 0 1.149443 -2.488241 0.319328 7 6 0 2.135460 -0.780576 -0.707246 8 1 0 3.166265 -1.134455 -0.560631 9 1 0 1.848297 -1.170523 -1.693188 10 6 0 2.135245 0.779643 -0.708265 11 1 0 1.847050 1.168263 -1.694437 12 1 0 3.166088 1.133991 -0.563104 13 6 0 0.852304 0.727436 1.448390 14 1 0 0.341311 1.248224 2.254045 15 6 0 0.851883 -0.726304 1.448892 16 1 0 0.340433 -1.246242 2.254806 17 1 0 -0.382850 -1.392290 -1.655093 18 1 0 -0.382961 1.392409 -1.654924 19 8 0 -1.778898 -1.144167 -0.088059 20 8 0 -1.778815 1.143992 -0.087778 21 6 0 -2.568504 -0.000092 0.212487 22 1 0 -3.472518 0.000015 -0.423928 23 1 0 -2.831338 -0.000208 1.272202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820130 0.000000 3 C 3.310024 2.681135 0.000000 4 C 2.681048 3.309982 1.336062 0.000000 5 H 1.088780 3.901337 3.982671 3.035141 0.000000 6 H 3.901318 1.088776 3.035090 3.982526 4.976693 7 C 2.584837 1.510457 3.026273 3.353241 3.564677 8 H 3.296410 2.114542 4.091550 4.446607 4.237914 9 H 3.352965 2.155190 2.845077 3.350003 4.232990 10 C 1.510455 2.584883 3.352532 3.025933 2.223077 11 H 2.155175 3.352404 3.347956 2.843825 2.505253 12 H 2.114598 3.297138 4.445984 4.091056 2.583151 13 C 1.346630 2.431683 3.323963 3.017377 2.113959 14 H 2.112688 3.390902 3.988835 3.546103 2.437797 15 C 2.431708 1.346625 3.017588 3.323589 3.421065 16 H 3.390898 2.112705 3.546263 3.988176 4.284507 17 H 3.843038 2.630213 1.075952 2.208664 4.615505 18 H 2.629689 3.843276 2.208664 1.075946 2.728317 19 O 4.019771 3.114841 1.389911 2.233605 4.684230 20 O 3.115138 4.019150 2.233593 1.389904 3.248530 21 C 4.111729 4.111126 2.205056 2.205040 4.476058 22 H 5.030941 5.030542 2.752168 2.752117 5.302331 23 H 4.448140 4.447223 3.094156 3.094160 4.791656 6 7 8 9 10 6 H 0.000000 7 C 2.223106 0.000000 8 H 2.583532 1.099675 0.000000 9 H 2.504994 1.098455 1.738109 0.000000 10 C 3.564663 1.560220 2.179121 2.203534 0.000000 11 H 4.232249 2.203566 2.885888 2.338787 1.098461 12 H 4.238645 2.179115 2.268447 2.885212 1.099669 13 C 3.421060 2.927005 3.585697 3.803126 2.509946 14 H 4.284551 4.013009 4.645419 4.868469 3.494717 15 C 2.113972 2.509870 3.092109 3.326084 2.927153 16 H 2.437855 3.494670 3.990553 4.226825 4.013148 17 H 2.728987 2.759438 3.722975 2.242465 3.457540 18 H 4.615775 3.458671 4.492162 3.398323 2.759168 19 O 3.247719 3.979672 4.967702 3.966570 4.405249 20 O 4.683326 4.405593 5.465229 4.592413 3.979651 21 C 4.474978 4.856166 5.896785 4.950721 4.856030 22 H 5.301544 5.669128 6.736405 5.593948 5.668833 23 H 4.790083 5.403358 6.373150 5.662346 5.403459 11 12 13 14 15 11 H 0.000000 12 H 1.738088 0.000000 13 C 3.325841 3.092733 0.000000 14 H 4.226601 3.991083 1.086928 0.000000 15 C 3.802665 3.586694 1.453740 2.192650 0.000000 16 H 4.867880 4.646553 2.192652 2.494466 1.086929 17 H 3.395650 4.491047 3.956066 4.772639 3.406292 18 H 2.241596 3.722177 3.405676 3.978115 3.955687 19 O 4.590783 5.465214 3.575863 3.962862 3.075359 20 O 3.965960 4.967706 3.075080 3.160685 3.574903 21 C 4.949599 5.896883 3.709269 3.767396 3.708790 22 H 5.592567 6.736198 4.768522 4.824402 4.768169 23 H 5.661589 6.373687 3.758953 3.548000 3.758264 16 17 18 19 20 16 H 0.000000 17 H 3.978917 0.000000 18 H 4.771977 2.784699 0.000000 19 O 3.160854 2.113318 3.292100 0.000000 20 O 3.961329 3.292100 2.113307 2.288159 0.000000 21 C 3.766413 3.194238 3.194195 1.422222 1.422215 22 H 4.823626 3.605597 3.605478 2.071306 2.071306 23 H 3.546582 4.062271 4.062265 2.065571 2.065561 21 22 23 21 C 0.000000 22 H 1.105561 0.000000 23 H 1.091823 1.813276 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8883639 0.9499292 0.8877042 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 640.4315666792 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000261 0.000000 0.000138 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.505928621 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-01 1.15D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.52D-02 5.50D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.95D-04 2.05D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.94D-07 1.40D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.35D-09 3.83D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.17D-12 1.17D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 8.08D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008244329 0.001722420 0.004800446 2 6 0.008238285 -0.001720814 0.004801318 3 6 -0.008276604 0.000165816 -0.006480454 4 6 -0.008276318 -0.000164176 -0.006477880 5 1 0.001049100 0.000182120 0.000586995 6 1 0.001048209 -0.000182051 0.000587119 7 6 0.002186044 -0.000064424 0.001007210 8 1 0.000220741 -0.000003271 -0.000503835 9 1 -0.000306673 0.000047271 0.000239665 10 6 0.002187136 0.000062850 0.001010158 11 1 -0.000306509 -0.000046998 0.000240634 12 1 0.000220323 0.000002151 -0.000503603 13 6 0.000270110 0.000493595 -0.000063793 14 1 -0.000076818 0.000016177 -0.000052158 15 6 0.000268097 -0.000491066 -0.000064338 16 1 -0.000077199 -0.000015959 -0.000052432 17 1 -0.000347312 -0.000012846 -0.000143222 18 1 -0.000347027 0.000013034 -0.000142540 19 8 -0.002265170 0.000161196 -0.000268319 20 8 -0.002271572 -0.000162442 -0.000272169 21 6 -0.001251426 -0.000002062 0.001401861 22 1 -0.000163039 -0.000000379 0.000203203 23 1 0.000033294 -0.000000143 0.000146133 ------------------------------------------------------------------- Cartesian Forces: Max 0.008276604 RMS 0.002523508 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 = 0.000000450 at pt 33 Maximum DWI gradient std dev = 0.003980197 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 2.65564 # 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 1.305637 1.413139 0.382295 2 6 0 1.305068 -1.412963 0.383358 3 6 0 -0.887018 -0.667527 -1.039130 4 6 0 -0.887044 0.667535 -1.039031 5 1 0 1.173843 2.492704 0.330573 6 1 0 1.172738 -2.492492 0.332314 7 6 0 2.139664 -0.780621 -0.705298 8 1 0 3.172098 -1.134940 -0.571313 9 1 0 1.841674 -1.169617 -1.688419 10 6 0 2.139451 0.779685 -0.706312 11 1 0 1.840430 1.167362 -1.689647 12 1 0 3.171912 1.134453 -0.573783 13 6 0 0.852896 0.728299 1.448315 14 1 0 0.340019 1.248617 2.253074 15 6 0 0.852471 -0.727163 1.448815 16 1 0 0.339132 -1.246631 2.253830 17 1 0 -0.390870 -1.393244 -1.659465 18 1 0 -0.390974 1.393368 -1.659282 19 8 0 -1.782254 -1.143975 -0.088575 20 8 0 -1.782179 1.143798 -0.088298 21 6 0 -2.570885 -0.000096 0.215208 22 1 0 -3.476542 0.000007 -0.418947 23 1 0 -2.830220 -0.000211 1.275681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.826103 0.000000 3 C 3.340263 2.717424 0.000000 4 C 2.717341 3.340213 1.335062 0.000000 5 H 1.088809 3.908228 4.013763 3.074787 0.000000 6 H 3.908211 1.088806 3.074728 4.013609 4.985196 7 C 2.586705 1.510489 3.047137 3.371869 3.566581 8 H 3.299356 2.115300 4.112633 4.465905 4.238659 9 H 3.353479 2.153932 2.849462 3.353019 4.234964 10 C 1.510488 2.586751 3.371158 3.046794 2.223053 11 H 2.153916 3.352915 3.350964 2.848200 2.506424 12 H 2.115357 3.300083 4.465265 4.112127 2.579726 13 C 1.345504 2.433844 3.341110 3.036112 2.113168 14 H 2.111706 3.392812 4.001979 3.561080 2.437011 15 C 2.433869 1.345498 3.036322 3.340729 3.423637 16 H 3.392809 2.111721 3.561234 4.001308 4.286990 17 H 3.862991 2.655131 1.075939 2.208605 4.637798 18 H 2.654603 3.863216 2.208605 1.075932 2.759840 19 O 4.036783 3.134746 1.389966 2.233011 4.705277 20 O 3.135061 4.036160 2.233000 1.389959 3.276136 21 C 4.129476 4.128860 2.203233 2.203218 4.500039 22 H 5.050561 5.050146 2.745152 2.745104 5.329296 23 H 4.461055 4.460126 3.095108 3.095111 4.810445 6 7 8 9 10 6 H 0.000000 7 C 2.223080 0.000000 8 H 2.580103 1.099733 0.000000 9 H 2.506159 1.098473 1.737571 0.000000 10 C 3.566570 1.560306 2.179535 2.202949 0.000000 11 H 4.234226 2.202980 2.885239 2.336979 1.098479 12 H 4.239391 2.179527 2.269394 2.884559 1.099727 13 C 3.423631 2.927569 3.595727 3.797218 2.510036 14 H 4.287031 4.013539 4.656091 4.861912 3.495113 15 C 2.113180 2.509966 3.102881 3.319115 2.927709 16 H 2.437066 3.495071 4.002450 4.219584 4.013670 17 H 2.760507 2.772967 3.734372 2.243903 3.468810 18 H 4.638055 3.469935 4.502388 3.399185 2.772691 19 O 3.275305 3.986705 4.977823 3.961440 4.411557 20 O 4.704365 4.411908 5.474560 4.587438 3.986691 21 C 4.498941 4.862698 5.906635 4.945933 4.862564 22 H 5.328484 5.677424 6.746535 5.591332 5.677134 23 H 4.808854 5.406761 6.381757 5.655086 5.406863 11 12 13 14 15 11 H 0.000000 12 H 1.737550 0.000000 13 C 3.318856 3.103494 0.000000 14 H 4.219347 4.002970 1.086928 0.000000 15 C 3.796740 3.596710 1.455462 2.193889 0.000000 16 H 4.861303 4.657209 2.193890 2.495248 1.086928 17 H 3.396514 4.501263 3.963104 4.777195 3.413351 18 H 2.243026 3.733565 3.412725 3.982692 3.962711 19 O 4.585799 5.474524 3.579310 3.963819 3.078811 20 O 3.960829 4.977831 3.078546 3.161762 3.578351 21 C 4.944809 5.906727 3.711252 3.766370 3.710766 22 H 5.589954 6.746323 4.770861 4.823366 4.770499 23 H 5.654323 6.382285 3.758441 3.544754 3.757745 16 17 18 19 20 16 H 0.000000 17 H 3.983500 0.000000 18 H 4.776515 2.786611 0.000000 19 O 3.161910 2.113239 3.292551 0.000000 20 O 3.962281 3.292550 2.113226 2.287773 0.000000 21 C 3.765372 3.194953 3.194913 1.422211 1.422205 22 H 4.822572 3.605746 3.605636 2.070858 2.070858 23 H 3.543321 4.062764 4.062757 2.065823 2.065814 21 22 23 21 C 0.000000 22 H 1.105607 0.000000 23 H 1.091723 1.813697 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8822757 0.9437792 0.8828892 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 639.3689263222 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000272 0.000000 0.000148 Rot= 1.000000 0.000000 -0.000084 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.507562777 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.48D-02 5.48D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.95D-04 2.00D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.69D-07 1.44D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.33D-09 3.94D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.15D-12 1.27D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.73D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007677240 0.001427023 0.004405676 2 6 0.007671610 -0.001425511 0.004406330 3 6 -0.007766246 0.000113424 -0.005932688 4 6 -0.007765997 -0.000111754 -0.005930368 5 1 0.001016359 0.000150284 0.000564336 6 1 0.001015533 -0.000150229 0.000564468 7 6 0.002295675 -0.000050781 0.001023908 8 1 0.000214301 -0.000010464 -0.000456563 9 1 -0.000267441 0.000048552 0.000238468 10 6 0.002296675 0.000049118 0.001026559 11 1 -0.000267303 -0.000048326 0.000239372 12 1 0.000213913 0.000009420 -0.000456371 13 6 0.000363193 0.000395441 -0.000036336 14 1 -0.000036643 0.000015922 -0.000032801 15 6 0.000361267 -0.000392850 -0.000036947 16 1 -0.000036990 -0.000015704 -0.000033036 17 1 -0.000398159 -0.000008330 -0.000213834 18 1 -0.000397928 0.000008539 -0.000213252 19 8 -0.002405531 0.000143362 -0.000487376 20 8 -0.002411522 -0.000144556 -0.000490514 21 6 -0.001251321 -0.000002064 0.001453032 22 1 -0.000184960 -0.000000363 0.000241064 23 1 0.000064275 -0.000000154 0.000156871 ------------------------------------------------------------------- Cartesian Forces: Max 0.007766246 RMS 0.002361474 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 = 0.000000289 at pt 33 Maximum DWI gradient std dev = 0.003621953 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 2.92120 # 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 1.320681 1.415754 0.390847 2 6 0 1.320102 -1.415575 0.391912 3 6 0 -0.902277 -0.667139 -1.050667 4 6 0 -0.902303 0.667150 -1.050564 5 1 0 1.197724 2.496598 0.343777 6 1 0 1.196600 -2.496383 0.345521 7 6 0 2.144343 -0.780644 -0.703187 8 1 0 3.178137 -1.135595 -0.581558 9 1 0 1.835560 -1.168646 -1.683390 10 6 0 2.144131 0.779704 -0.704196 11 1 0 1.834318 1.166395 -1.684598 12 1 0 3.177942 1.135083 -0.584024 13 6 0 0.853724 0.729026 1.448303 14 1 0 0.339528 1.249020 2.252433 15 6 0 0.853296 -0.727884 1.448802 16 1 0 0.338633 -1.247028 2.253184 17 1 0 -0.400604 -1.393894 -1.665385 18 1 0 -0.400703 1.394024 -1.665190 19 8 0 -1.786031 -1.143803 -0.089448 20 8 0 -1.785965 1.143624 -0.089176 21 6 0 -2.573411 -0.000100 0.218209 22 1 0 -3.481339 -0.000002 -0.412760 23 1 0 -2.828298 -0.000215 1.279675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.831328 0.000000 3 C 3.370155 2.753209 0.000000 4 C 2.753131 3.370098 1.334289 0.000000 5 H 1.088834 3.914383 4.045209 3.114672 0.000000 6 H 3.914367 1.088831 3.114605 4.045045 4.992982 7 C 2.588337 1.510547 3.068472 3.390992 3.568268 8 H 3.302286 2.116206 4.133920 4.485515 4.239234 9 H 3.353607 2.152568 2.854400 3.356562 4.236774 10 C 1.510546 2.588383 3.390281 3.068127 2.222984 11 H 2.152551 3.353040 3.354499 2.853128 2.507788 12 H 2.116263 3.303011 4.484858 4.133403 2.576005 13 C 1.344566 2.435730 3.358224 3.054799 2.112493 14 H 2.110915 3.394573 4.015497 3.576381 2.436375 15 C 2.435755 1.344560 3.055008 3.357838 3.425931 16 H 3.394572 2.110929 3.576529 4.014816 4.289360 17 H 3.883945 2.682120 1.075977 2.208531 4.661256 18 H 2.681589 3.884157 2.208531 1.075971 2.794026 19 O 4.053847 3.154937 1.390025 2.232548 4.726839 20 O 3.155270 4.053220 2.232539 1.390019 3.304602 21 C 4.147095 4.146467 2.201744 2.201729 4.524460 22 H 5.070458 5.070027 2.739262 2.739218 5.357144 23 H 4.473143 4.472202 3.095939 3.095940 4.828959 6 7 8 9 10 6 H 0.000000 7 C 2.223009 0.000000 8 H 2.576375 1.099779 0.000000 9 H 2.507517 1.098495 1.737136 0.000000 10 C 3.568259 1.560348 2.180041 2.202296 0.000000 11 H 4.236037 2.202327 2.884736 2.335041 1.098500 12 H 4.239967 2.180032 2.270679 2.884054 1.099773 13 C 3.425924 2.928089 3.605556 3.791129 2.510173 14 H 4.289397 4.014047 4.666432 4.855298 3.495497 15 C 2.112504 2.510108 3.113435 3.312060 2.928221 16 H 2.436426 3.495458 4.013846 4.212309 4.014170 17 H 2.794689 2.789024 3.748171 2.247552 3.481966 18 H 4.661502 3.483085 4.514568 3.401246 2.788741 19 O 3.303750 3.994546 4.988507 3.956917 4.418594 20 O 4.725919 4.418952 5.484486 4.582963 3.994540 21 C 4.523342 4.869848 5.916864 4.941721 4.869716 22 H 5.356307 5.687007 6.757713 5.590138 5.686721 23 H 4.827350 5.409988 6.389878 5.647704 5.410090 11 12 13 14 15 11 H 0.000000 12 H 1.737116 0.000000 13 C 3.311786 3.114037 0.000000 14 H 4.212059 4.014357 1.086930 0.000000 15 C 3.790632 3.606524 1.456910 2.194978 0.000000 16 H 4.854669 4.667535 2.194980 2.496048 1.086930 17 H 3.398576 4.513431 3.971798 4.783522 3.422571 18 H 2.246666 3.747355 3.421936 3.989578 3.971391 19 O 4.581315 5.484429 3.583361 3.965856 3.083058 20 O 3.956304 4.988519 3.082807 3.164169 3.582404 21 C 4.940593 5.916949 3.713491 3.766110 3.712997 22 H 5.588762 6.757498 4.773658 4.823105 4.773289 23 H 5.646936 6.390399 3.757329 3.541465 3.756626 16 17 18 19 20 16 H 0.000000 17 H 3.990391 0.000000 18 H 4.782826 2.787918 0.000000 19 O 3.164297 2.113180 3.292820 0.000000 20 O 3.964314 3.292818 2.113166 2.287427 0.000000 21 C 3.765097 3.195572 3.195534 1.422209 1.422203 22 H 4.822294 3.605958 3.605858 2.070479 2.070478 23 H 3.540017 4.063178 4.063170 2.066062 2.066054 21 22 23 21 C 0.000000 22 H 1.105647 0.000000 23 H 1.091639 1.814056 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8764475 0.9374398 0.8779345 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 638.2900602749 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000281 0.000000 0.000162 Rot= 1.000000 0.000000 -0.000090 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.509092079 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-01 1.21D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.43D-02 5.43D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.95D-04 1.93D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.43D-07 1.46D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D-09 4.10D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.13D-12 1.35D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.43D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007090264 0.001157874 0.004009940 2 6 0.007084991 -0.001156463 0.004010364 3 6 -0.007237713 0.000076966 -0.005394815 4 6 -0.007237550 -0.000075295 -0.005392760 5 1 0.000964023 0.000118740 0.000531884 6 1 0.000963259 -0.000118698 0.000532012 7 6 0.002364749 -0.000039328 0.001031002 8 1 0.000206872 -0.000015531 -0.000405464 9 1 -0.000225941 0.000048286 0.000233897 10 6 0.002365628 0.000037636 0.001033334 11 1 -0.000225834 -0.000048103 0.000234730 12 1 0.000206514 0.000014574 -0.000405320 13 6 0.000466304 0.000315799 -0.000007205 14 1 -0.000004328 0.000014875 -0.000017974 15 6 0.000464477 -0.000313215 -0.000007835 16 1 -0.000004641 -0.000014660 -0.000018176 17 1 -0.000430939 -0.000005257 -0.000261541 18 1 -0.000430759 0.000005477 -0.000261047 19 8 -0.002516834 0.000115023 -0.000687457 20 8 -0.002522378 -0.000116164 -0.000689935 21 6 -0.001232150 -0.000002027 0.001491813 22 1 -0.000202334 -0.000000345 0.000275747 23 1 0.000094321 -0.000000161 0.000164808 ------------------------------------------------------------------- Cartesian Forces: Max 0.007237713 RMS 0.002198112 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 = 0.000000169 at pt 33 Maximum DWI gradient std dev = 0.003468721 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 3.18677 # 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 1.335561 1.418007 0.399172 2 6 0 1.334971 -1.417825 0.400237 3 6 0 -0.917508 -0.666835 -1.061926 4 6 0 -0.917533 0.666850 -1.061818 5 1 0 1.221840 2.500084 0.357025 6 1 0 1.220696 -2.499867 0.358773 7 6 0 2.149485 -0.780648 -0.700909 8 1 0 3.184384 -1.136386 -0.591243 9 1 0 1.830064 -1.167630 -1.678131 10 6 0 2.149276 0.779705 -0.701913 11 1 0 1.828823 1.165382 -1.679319 12 1 0 3.184180 1.135851 -0.593708 13 6 0 0.854842 0.729638 1.448364 14 1 0 0.339756 1.249417 2.252069 15 6 0 0.854409 -0.728491 1.448861 16 1 0 0.338853 -1.247420 2.252815 17 1 0 -0.411813 -1.394322 -1.672604 18 1 0 -0.411907 1.394459 -1.672398 19 8 0 -1.790246 -1.143667 -0.090697 20 8 0 -1.790189 1.143486 -0.090428 21 6 0 -2.576065 -0.000104 0.221505 22 1 0 -3.486918 -0.000010 -0.405297 23 1 0 -2.825499 -0.000219 1.284197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.835832 0.000000 3 C 3.399661 2.788470 0.000000 4 C 2.788397 3.399596 1.333686 0.000000 5 H 1.088853 3.919781 4.076715 3.154485 0.000000 6 H 3.919766 1.088850 3.154411 4.076543 4.999952 7 C 2.589736 1.510613 3.090264 3.410588 3.569728 8 H 3.305146 2.117209 4.155422 4.505421 4.239659 9 H 3.353392 2.151123 2.860009 3.360721 4.238387 10 C 1.510612 2.589781 3.409875 3.089917 2.222880 11 H 2.151104 3.352820 3.358650 2.858726 2.509294 12 H 2.117266 3.305869 4.504748 4.154894 2.572121 13 C 1.343781 2.437353 3.375339 3.073478 2.111916 14 H 2.110279 3.396162 4.029305 3.591937 2.435864 15 C 2.437378 1.343776 3.073685 3.374947 3.427946 16 H 3.396163 2.110292 3.592078 4.028614 4.291559 17 H 3.905736 2.710808 1.076054 2.208449 4.685576 18 H 2.710277 3.905937 2.208448 1.076048 2.830210 19 O 4.070973 3.175399 1.390082 2.232192 4.748689 20 O 3.175750 4.070343 2.232184 1.390075 3.333600 21 C 4.164544 4.163902 2.200576 2.200562 4.548999 22 H 5.090604 5.090157 2.734536 2.734495 5.385537 23 H 4.484312 4.483358 3.096627 3.096628 4.846867 6 7 8 9 10 6 H 0.000000 7 C 2.222902 0.000000 8 H 2.572486 1.099814 0.000000 9 H 2.509017 1.098521 1.736803 0.000000 10 C 3.569721 1.560353 2.180619 2.201592 0.000000 11 H 4.237652 2.201623 2.884370 2.333012 1.098526 12 H 4.240394 2.180609 2.272238 2.883683 1.099807 13 C 3.427939 2.928556 3.615081 3.784924 2.510330 14 H 4.291592 4.014519 4.676365 4.848671 3.495855 15 C 2.111926 2.510270 3.123650 3.304970 2.928680 16 H 2.435912 3.495819 4.024679 4.205046 4.014634 17 H 2.830867 2.807319 3.764108 2.253316 3.496829 18 H 4.685812 3.497944 4.528508 3.404521 2.807031 19 O 3.332728 4.003202 4.999755 3.953121 4.426373 20 O 4.747761 4.426739 5.494999 4.579114 4.003203 21 C 4.547863 4.877594 5.927434 4.938188 4.877464 22 H 5.384675 5.697879 6.769948 5.590504 5.697598 23 H 4.845239 5.412965 6.397409 5.640257 5.413068 11 12 13 14 15 11 H 0.000000 12 H 1.736783 0.000000 13 C 3.304680 3.124242 0.000000 14 H 4.204782 4.025183 1.086934 0.000000 15 C 3.784408 3.616033 1.458129 2.195936 0.000000 16 H 4.848020 4.677453 2.195938 2.496838 1.086935 17 H 3.401850 4.527358 3.981967 4.791375 3.433685 18 H 2.252420 3.763282 3.433044 3.998434 3.981549 19 O 4.577455 5.494920 3.588101 3.968919 3.088173 20 O 3.952506 4.999770 3.087935 3.167836 3.587145 21 C 4.937057 5.927512 3.716024 3.766499 3.715522 22 H 5.589130 6.769730 4.776958 4.823495 4.776579 23 H 5.639483 6.397924 3.755603 3.537967 3.754893 16 17 18 19 20 16 H 0.000000 17 H 3.999250 0.000000 18 H 4.790664 2.788782 0.000000 19 O 3.167945 2.113134 3.292975 0.000000 20 O 3.967372 3.292973 2.113120 2.287154 0.000000 21 C 3.765471 3.196166 3.196131 1.422223 1.422217 22 H 4.822667 3.606445 3.606353 2.070174 2.070173 23 H 3.536503 4.063505 4.063497 2.066290 2.066283 21 22 23 21 C 0.000000 22 H 1.105682 0.000000 23 H 1.091573 1.814350 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8708813 0.9309264 0.8728442 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 637.1976233538 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000289 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000095 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.510515573 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-01 1.24D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.38D-02 5.36D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.95D-04 1.86D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.17D-07 1.47D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-09 4.31D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-12 1.41D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.25D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006504225 0.000922697 0.003624705 2 6 0.006499248 -0.000921391 0.003624900 3 6 -0.006712723 0.000051846 -0.004884800 4 6 -0.006712669 -0.000050209 -0.004883009 5 1 0.000897703 0.000089809 0.000492477 6 1 0.000896994 -0.000089774 0.000492589 7 6 0.002397726 -0.000030240 0.001030139 8 1 0.000199167 -0.000018648 -0.000353277 9 1 -0.000184120 0.000046788 0.000226410 10 6 0.002398466 0.000028562 0.001032135 11 1 -0.000184054 -0.000046644 0.000227169 12 1 0.000198838 0.000017784 -0.000353189 13 6 0.000574244 0.000252427 0.000024735 14 1 0.000020846 0.000013285 -0.000007018 15 6 0.000572504 -0.000249906 0.000024094 16 1 0.000020564 -0.000013074 -0.000007191 17 1 -0.000447844 -0.000003054 -0.000289377 18 1 -0.000447709 0.000003282 -0.000288962 19 8 -0.002598294 0.000080840 -0.000861483 20 8 -0.002603386 -0.000081924 -0.000863355 21 6 -0.001197243 -0.000001967 0.001516844 22 1 -0.000214527 -0.000000324 0.000306056 23 1 0.000122043 -0.000000164 0.000169408 ------------------------------------------------------------------- Cartesian Forces: Max 0.006712723 RMS 0.002039119 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 = 0.000000081 at pt 33 Maximum DWI gradient std dev = 0.003429323 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 3.45233 # 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 1.350244 1.419924 0.407257 2 6 0 1.349642 -1.419739 0.408322 3 6 0 -0.932710 -0.666596 -1.072915 4 6 0 -0.932735 0.666615 -1.072803 5 1 0 1.245873 2.503140 0.370151 6 1 0 1.244709 -2.502921 0.371902 7 6 0 2.155079 -0.780637 -0.698460 8 1 0 3.190843 -1.137278 -0.600264 9 1 0 1.825285 -1.166588 -1.672673 10 6 0 2.154871 0.779690 -0.699459 11 1 0 1.824045 1.164343 -1.673841 12 1 0 3.190630 1.136722 -0.602729 13 6 0 0.856300 0.730156 1.448512 14 1 0 0.340627 1.249798 2.251939 15 6 0 0.855863 -0.729003 1.449008 16 1 0 0.339716 -1.247795 2.252680 17 1 0 -0.424261 -1.394592 -1.680876 18 1 0 -0.424352 1.394736 -1.680659 19 8 0 -1.794908 -1.143581 -0.092326 20 8 0 -1.794860 1.143398 -0.092061 21 6 0 -2.578829 -0.000109 0.225101 22 1 0 -3.493264 -0.000019 -0.396515 23 1 0 -2.821773 -0.000224 1.289246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.839664 0.000000 3 C 3.428753 2.823193 0.000000 4 C 2.823127 3.428680 1.333210 0.000000 5 H 1.088865 3.924437 4.108027 3.193943 0.000000 6 H 3.924424 1.088862 3.193860 4.107846 5.006062 7 C 2.590914 1.510677 3.112500 3.430636 3.570963 8 H 3.307897 2.118266 4.177155 4.525617 4.239960 9 H 3.352881 2.149619 2.866398 3.365583 4.239782 10 C 1.510676 2.590958 3.429922 3.112151 2.222751 11 H 2.149599 3.352304 3.363501 2.865103 2.510889 12 H 2.118324 3.308618 4.524927 4.176615 2.568205 13 C 1.343121 2.438736 3.392501 3.092202 2.111422 14 H 2.109769 3.397568 4.043341 3.607695 2.435460 15 C 2.438759 1.343116 3.092407 3.392103 3.429693 16 H 3.397570 2.109780 3.607831 4.042640 4.293548 17 H 3.928189 2.740824 1.076158 2.208364 4.710454 18 H 2.740295 3.928380 2.208364 1.076152 2.867756 19 O 4.088169 3.196108 1.390128 2.231924 4.770619 20 O 3.196476 4.087536 2.231917 1.390121 3.362825 21 C 4.181781 4.181125 2.199718 2.199705 4.573361 22 H 5.110955 5.110490 2.730986 2.730948 5.414148 23 H 4.494491 4.493523 3.097162 3.097162 4.863878 6 7 8 9 10 6 H 0.000000 7 C 2.222771 0.000000 8 H 2.568564 1.099837 0.000000 9 H 2.510606 1.098550 1.736567 0.000000 10 C 3.570959 1.560327 2.181248 2.200856 0.000000 11 H 4.239047 2.200886 2.884122 2.330931 1.098555 12 H 4.240698 2.181237 2.274002 2.883432 1.099830 13 C 3.429685 2.928961 3.624209 3.778673 2.510482 14 H 4.293578 4.014942 4.685822 4.842077 3.496174 15 C 2.111432 2.510427 3.133422 3.297901 2.929076 16 H 2.435504 3.496142 4.034902 4.197846 4.015048 17 H 2.868406 2.827557 3.781919 2.261087 3.513205 18 H 4.710680 3.514317 4.544005 3.409004 2.827264 19 O 3.361932 4.012670 5.011562 3.950168 4.434900 20 O 4.769684 4.435273 5.506086 4.576004 4.012678 21 C 4.572206 4.885905 5.938307 4.935427 4.885776 22 H 5.413259 5.710019 6.783226 5.592534 5.709742 23 H 4.862231 5.415632 6.404271 5.632807 5.415736 11 12 13 14 15 11 H 0.000000 12 H 1.736548 0.000000 13 C 3.297596 3.134005 0.000000 14 H 4.197568 4.035398 1.086941 0.000000 15 C 3.778137 3.625147 1.459159 2.196775 0.000000 16 H 4.841406 4.686896 2.196779 2.497594 1.086942 17 H 3.406329 4.542840 3.993427 4.800509 3.446433 18 H 2.260180 3.781084 3.445787 4.008930 3.992998 19 O 4.574333 5.505986 3.593602 3.972953 3.094216 20 O 3.949549 5.011580 3.093991 3.172689 3.592647 21 C 4.934291 5.938379 3.718888 3.767434 3.718379 22 H 5.591161 6.783005 4.780794 4.824424 4.780406 23 H 5.632026 6.404780 3.753270 3.534134 3.752552 16 17 18 19 20 16 H 0.000000 17 H 4.009747 0.000000 18 H 4.799784 2.789329 0.000000 19 O 3.172781 2.113094 3.293065 0.000000 20 O 3.971401 3.293064 2.113080 2.286979 0.000000 21 C 3.766391 3.196794 3.196762 1.422259 1.422254 22 H 4.823579 3.607381 3.607297 2.069946 2.069946 23 H 3.532655 4.063736 4.063727 2.066509 2.066502 21 22 23 21 C 0.000000 22 H 1.105712 0.000000 23 H 1.091525 1.814577 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8655680 0.9242552 0.8676235 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 636.0936272235 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000296 0.000000 0.000198 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.511835467 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.34D-02 5.28D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.95D-04 1.78D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.92D-07 1.46D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-09 4.48D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-12 1.43D-07. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.98D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005932730 0.000724360 0.003257584 2 6 0.005928010 -0.000723166 0.003257564 3 6 -0.006205184 0.000034999 -0.004412613 4 6 -0.006205242 -0.000033409 -0.004411058 5 1 0.000822838 0.000065017 0.000448937 6 1 0.000822170 -0.000064989 0.000449026 7 6 0.002399594 -0.000023497 0.001022432 8 1 0.000191642 -0.000020169 -0.000302111 9 1 -0.000143510 0.000044375 0.000216507 10 6 0.002400176 0.000021872 0.001024079 11 1 -0.000143496 -0.000044271 0.000217193 12 1 0.000191338 0.000019402 -0.000302090 13 6 0.000682050 0.000202573 0.000059485 14 1 0.000040017 0.000011424 0.000000947 15 6 0.000680363 -0.000200144 0.000058833 16 1 0.000039757 -0.000011219 0.000000794 17 1 -0.000451906 -0.000001305 -0.000301396 18 1 -0.000451809 0.000001534 -0.000301044 19 8 -0.002649879 0.000045329 -0.001005029 20 8 -0.002654518 -0.000046366 -0.001006364 21 6 -0.001150304 -0.000001885 0.001526844 22 1 -0.000221232 -0.000000303 0.000331141 23 1 0.000146396 -0.000000165 0.000170339 ------------------------------------------------------------------- Cartesian Forces: Max 0.006205242 RMS 0.001887767 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 = 0.000000027 at pt 24 Maximum DWI gradient std dev = 0.003434051 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 3.71790 # 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 1.364694 1.421537 0.415088 2 6 0 1.364080 -1.421350 0.416153 3 6 0 -0.947885 -0.666404 -1.083650 4 6 0 -0.947910 0.666426 -1.083535 5 1 0 1.269543 2.505769 0.383003 6 1 0 1.268360 -2.505548 0.384757 7 6 0 2.161106 -0.780616 -0.695837 8 1 0 3.197519 -1.138240 -0.608531 9 1 0 1.821312 -1.165536 -1.667054 10 6 0 2.160899 0.779665 -0.696832 11 1 0 1.820070 1.163292 -1.668203 12 1 0 3.197298 1.137662 -0.610998 13 6 0 0.858144 0.730596 1.448766 14 1 0 0.342078 1.250153 2.252008 15 6 0 0.857703 -0.729438 1.449260 16 1 0 0.341159 -1.248143 2.252745 17 1 0 -0.437733 -1.394750 -1.689975 18 1 0 -0.437820 1.394901 -1.689749 19 8 0 -1.800017 -1.143552 -0.094336 20 8 0 -1.799977 1.143367 -0.094072 21 6 0 -2.581683 -0.000113 0.228995 22 1 0 -3.500340 -0.000028 -0.386406 23 1 0 -2.817095 -0.000229 1.294799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842887 0.000000 3 C 3.457417 2.857365 0.000000 4 C 2.857307 3.457336 1.332830 0.000000 5 H 1.088871 3.928396 4.138929 3.232803 0.000000 6 H 3.928384 1.088869 3.232710 4.138739 5.011318 7 C 2.591892 1.510731 3.135166 3.451119 3.571989 8 H 3.310514 2.119345 4.199135 4.546101 4.240169 9 H 3.352128 2.148081 2.873664 3.371227 4.240950 10 C 1.510731 2.591934 3.450403 3.134814 2.222609 11 H 2.148059 3.351543 3.369134 2.872356 2.512522 12 H 2.119404 3.311233 4.545393 4.198584 2.564369 13 C 1.342566 2.439904 3.409763 3.111029 2.111004 14 H 2.109359 3.398791 4.057562 3.623624 2.435148 15 C 2.439928 1.342561 3.111231 3.409359 3.431192 16 H 3.398795 2.109369 3.623754 4.056851 4.295310 17 H 3.951140 2.771825 1.076277 2.208279 4.735617 18 H 2.771300 3.951320 2.208279 1.076272 2.906100 19 O 4.105435 3.217030 1.390160 2.231731 4.792452 20 O 3.217416 4.104798 2.231725 1.390154 3.392004 21 C 4.198763 4.198093 2.199154 2.199142 4.597293 22 H 5.131452 5.130969 2.728595 2.728562 5.442683 23 H 4.503629 4.502648 3.097541 3.097540 4.879756 6 7 8 9 10 6 H 0.000000 7 C 2.222627 0.000000 8 H 2.564723 1.099849 0.000000 9 H 2.512234 1.098584 1.736422 0.000000 10 C 3.571987 1.560282 2.181911 2.200104 0.000000 11 H 4.240215 2.200132 2.883977 2.328829 1.098588 12 H 4.240910 2.181899 2.275904 2.883282 1.099842 13 C 3.431184 2.929299 3.632863 3.772445 2.510612 14 H 4.295336 4.015305 4.694747 4.835569 3.496445 15 C 2.111013 2.510561 3.142668 3.290917 2.929407 16 H 2.435189 3.496415 4.044474 4.190764 4.015404 17 H 2.906741 2.849462 3.801364 2.270759 3.530907 18 H 4.735834 3.532018 4.560869 3.414678 2.849165 19 O 3.391092 4.022937 5.023922 3.948158 4.444168 20 O 4.791509 4.444548 5.517732 4.573734 4.022952 21 C 4.596118 4.894746 5.949450 4.933515 4.894619 22 H 5.441767 5.723376 6.797513 5.596288 5.723104 23 H 4.878088 5.417944 6.410407 5.625419 5.418050 11 12 13 14 15 11 H 0.000000 12 H 1.736404 0.000000 13 C 3.290596 3.143242 0.000000 14 H 4.190473 4.044965 1.086950 0.000000 15 C 3.771890 3.633790 1.460034 2.197510 0.000000 16 H 4.834877 4.695809 2.197514 2.498296 1.086950 17 H 3.411997 4.559688 4.006007 4.810701 3.460577 18 H 2.269840 3.800521 3.459927 4.020776 4.005567 19 O 4.572048 5.517612 3.599919 3.977904 3.101235 20 O 3.947534 5.023943 3.101022 3.178662 3.598963 21 C 4.932373 5.949516 3.722121 3.768836 3.721604 22 H 5.594916 6.797289 4.785191 4.825801 4.784793 23 H 5.624630 6.410912 3.750360 3.529884 3.749633 16 17 18 19 20 16 H 0.000000 17 H 4.021593 0.000000 18 H 4.809963 2.789650 0.000000 19 O 3.178736 2.113051 3.293124 0.000000 20 O 3.976348 3.293122 2.113037 2.286920 0.000000 21 C 3.767778 3.197496 3.197466 1.422321 1.422317 22 H 4.824938 3.608892 3.608816 2.069795 2.069794 23 H 3.528388 4.063857 4.063848 2.066720 2.066714 21 22 23 21 C 0.000000 22 H 1.105735 0.000000 23 H 1.091493 1.814738 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8604897 0.9174431 0.8622794 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 634.9795978087 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000304 0.000000 0.000220 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.513055905 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.30D-02 5.20D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.95D-04 1.70D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.68D-07 1.44D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-09 4.62D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-12 1.43D-07. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.81D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 389 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005383575 0.000562063 0.002912543 2 6 0.005379091 -0.000560982 0.002912333 3 6 -0.005722125 0.000024026 -0.003981437 4 6 -0.005722275 -0.000022494 -0.003980077 5 1 0.000744157 0.000045030 0.000403774 6 1 0.000743522 -0.000045008 0.000403834 7 6 0.002375176 -0.000018913 0.001008589 8 1 0.000184458 -0.000020492 -0.000253419 9 1 -0.000105218 0.000041314 0.000204625 10 6 0.002375579 0.000017374 0.001009878 11 1 -0.000105265 -0.000041251 0.000205242 12 1 0.000184171 0.000019823 -0.000253473 13 6 0.000784821 0.000163479 0.000096493 14 1 0.000054443 0.000009489 0.000006778 15 6 0.000783149 -0.000161160 0.000095822 16 1 0.000054194 -0.000009290 0.000006639 17 1 -0.000446285 0.000000099 -0.000301895 18 1 -0.000446218 0.000000126 -0.000301593 19 8 -0.002672061 0.000012010 -0.001116290 20 8 -0.002676258 -0.000013008 -0.001117155 21 6 -0.001094739 -0.000001789 0.001520790 22 1 -0.000222544 -0.000000281 0.000350469 23 1 0.000166653 -0.000000163 0.000167530 ------------------------------------------------------------------- Cartesian Forces: Max 0.005722275 RMS 0.001745317 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 = 0.000000014 at pt 73 Maximum DWI gradient std dev = 0.003446810 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 3.98347 # 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 1.378874 1.422885 0.422651 2 6 0 1.378248 -1.422694 0.423716 3 6 0 -0.963034 -0.666246 -1.094149 4 6 0 -0.963060 0.666274 -1.094030 5 1 0 1.292621 2.507994 0.395457 6 1 0 1.291416 -2.507772 0.397214 7 6 0 2.167547 -0.780590 -0.693040 8 1 0 3.204419 -1.139242 -0.615970 9 1 0 1.818217 -1.164488 -1.661316 10 6 0 2.167342 0.779635 -0.694032 11 1 0 1.816972 1.162245 -1.662447 12 1 0 3.204190 1.138645 -0.618441 13 6 0 0.860414 0.730974 1.449144 14 1 0 0.344065 1.250472 2.252257 15 6 0 0.859969 -0.729809 1.449636 16 1 0 0.343139 -1.248456 2.252989 17 1 0 -0.452046 -1.394827 -1.699716 18 1 0 -0.452131 1.394986 -1.699480 19 8 0 -1.805566 -1.143585 -0.096713 20 8 0 -1.805534 1.143398 -0.096451 21 6 0 -2.584608 -0.000118 0.233176 22 1 0 -3.508089 -0.000037 -0.374994 23 1 0 -2.811468 -0.000235 1.300817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.845579 0.000000 3 C 3.485640 2.890974 0.000000 4 C 2.890924 3.485551 1.332520 0.000000 5 H 1.088872 3.931723 4.169258 3.270872 0.000000 6 H 3.931712 1.088870 3.270769 4.169058 5.015767 7 C 2.592696 1.510773 3.158244 3.472018 3.572829 8 H 3.312981 2.120423 4.221380 4.566871 4.240318 9 H 3.351185 2.146533 2.881889 3.377722 4.241898 10 C 1.510773 2.592737 3.471299 3.157890 2.222465 11 H 2.146509 3.350592 3.375615 2.880567 2.514151 12 H 2.120482 3.313701 4.566146 4.220817 2.560704 13 C 1.342098 2.440889 3.427176 3.130013 2.110654 14 H 2.109030 3.399840 4.071947 3.639712 2.434917 15 C 2.440912 1.342093 3.130212 3.426766 3.432470 16 H 3.399845 2.109040 3.639834 4.071227 4.296844 17 H 3.974445 2.803519 1.076406 2.208195 4.760843 18 H 2.802998 3.974615 2.208195 1.076401 2.944777 19 O 4.122762 3.238120 1.390176 2.231601 4.814045 20 O 3.238524 4.122120 2.231596 1.390171 3.420915 21 C 4.215451 4.214767 2.198868 2.198857 4.620592 22 H 5.152024 5.151522 2.727329 2.727298 5.470890 23 H 4.511697 4.510700 3.097764 3.097764 4.894327 6 7 8 9 10 6 H 0.000000 7 C 2.222480 0.000000 8 H 2.561054 1.099852 0.000000 9 H 2.513858 1.098621 1.736359 0.000000 10 C 3.572829 1.560225 2.182593 2.199350 0.000000 11 H 4.241161 2.199378 2.883916 2.326734 1.098625 12 H 4.241063 2.182580 2.277888 2.883215 1.099844 13 C 3.432462 2.929569 3.640984 3.766315 2.510703 14 H 4.296866 4.015604 4.703093 4.829204 3.496661 15 C 2.110662 2.510658 3.151319 3.284085 2.929669 16 H 2.434956 3.496635 4.053367 4.183861 4.015695 17 H 2.945407 2.872795 3.822246 2.282242 3.549771 18 H 4.761051 3.550882 4.578937 3.421527 2.872494 19 O 3.419982 4.033981 5.036824 3.947180 4.454162 20 O 4.813092 4.454551 5.529917 4.572386 4.034002 21 C 4.619394 4.904079 5.960830 4.932518 4.903953 22 H 5.469945 5.737880 6.812755 5.601796 5.737612 23 H 4.892638 5.419872 6.415786 5.618159 5.419979 11 12 13 14 15 11 H 0.000000 12 H 1.736341 0.000000 13 C 3.283748 3.151886 0.000000 14 H 4.183556 4.053853 1.086961 0.000000 15 C 3.765739 3.641900 1.460783 2.198151 0.000000 16 H 4.828489 4.704145 2.198155 2.498929 1.086961 17 H 3.418837 4.577739 4.019565 4.821772 3.475925 18 H 2.281308 3.821393 3.475273 4.033737 4.019116 19 O 4.570684 5.529777 3.607090 3.983728 3.109258 20 O 3.946549 5.036848 3.109058 3.185698 3.606133 21 C 4.931367 5.960891 3.725756 3.770649 3.725230 22 H 5.600421 6.812529 4.790165 4.827558 4.789757 23 H 5.617362 6.416287 3.746917 3.525181 3.746182 16 17 18 19 20 16 H 0.000000 17 H 4.034553 0.000000 18 H 4.821022 2.789813 0.000000 19 O 3.185755 2.112997 3.293173 0.000000 20 O 3.982165 3.293171 2.112983 2.286983 0.000000 21 C 3.769575 3.198297 3.198270 1.422410 1.422406 22 H 4.826676 3.611056 3.610987 2.069716 2.069716 23 H 3.523668 4.063860 4.063852 2.066925 2.066920 21 22 23 21 C 0.000000 22 H 1.105752 0.000000 23 H 1.091478 1.814834 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8556229 0.9105081 0.8568204 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 633.8567110137 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000312 0.000000 0.000242 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.514181964 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-02 5.12D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.94D-04 1.62D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.45D-07 1.42D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.18D-09 4.71D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-12 1.40D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.67D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004861070 0.000432369 0.002591108 2 6 0.004856801 -0.000431397 0.002590737 3 6 -0.005265939 0.000016965 -0.003590121 4 6 -0.005266149 -0.000015501 -0.003588913 5 1 0.000665322 0.000029751 0.000358927 6 1 0.000664712 -0.000029736 0.000358957 7 6 0.002328523 -0.000016072 0.000988932 8 1 0.000177599 -0.000019990 -0.000208063 9 1 -0.000069922 0.000037813 0.000191202 10 6 0.002328716 0.000014646 0.000989848 11 1 -0.000070038 -0.000037798 0.000191761 12 1 0.000177320 0.000019420 -0.000208197 13 6 0.000878063 0.000132645 0.000134783 14 1 0.000065259 0.000007627 0.000011220 15 6 0.000876371 -0.000130449 0.000134080 16 1 0.000065011 -0.000007434 0.000011086 17 1 -0.000433780 0.000001172 -0.000294541 18 1 -0.000433736 -0.000000955 -0.000294277 19 8 -0.002665840 -0.000016811 -0.001195573 20 8 -0.002669608 0.000015844 -0.001196032 21 6 -0.001033369 -0.000001687 0.001498166 22 1 -0.000218819 -0.000000261 0.000363806 23 1 0.000182435 -0.000000160 0.000161105 ------------------------------------------------------------------- Cartesian Forces: Max 0.005266149 RMS 0.001611764 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 = 0.000000031 at pt 70 Maximum DWI gradient std dev = 0.003463317 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 4.24903 # 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 1.392745 1.424004 0.429936 2 6 0 1.392106 -1.423811 0.430999 3 6 0 -0.978158 -0.666115 -1.104429 4 6 0 -0.978185 0.666147 -1.104307 5 1 0 1.314921 2.509855 0.407416 6 1 0 1.313695 -2.509631 0.409174 7 6 0 2.174381 -0.780563 -0.690073 8 1 0 3.211549 -1.140260 -0.622521 9 1 0 1.816064 -1.163458 -1.655504 10 6 0 2.174176 0.779604 -0.691063 11 1 0 1.814811 1.161214 -1.656618 12 1 0 3.211311 1.139644 -0.624999 13 6 0 0.863141 0.731300 1.449666 14 1 0 0.346560 1.250753 2.252677 15 6 0 0.862690 -0.730129 1.450156 16 1 0 0.345624 -1.248730 2.253405 17 1 0 -0.467056 -1.394850 -1.709948 18 1 0 -0.467140 1.395016 -1.709703 19 8 0 -1.811542 -1.143678 -0.099442 20 8 0 -1.811519 1.143489 -0.099181 21 6 0 -2.587588 -0.000123 0.237620 22 1 0 -3.516442 -0.000046 -0.362329 23 1 0 -2.804915 -0.000240 1.307244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.847815 0.000000 3 C 3.513411 2.924004 0.000000 4 C 2.923962 3.513313 1.332262 0.000000 5 H 1.088869 3.934493 4.198890 3.308006 0.000000 6 H 3.934484 1.088866 3.307890 4.198679 5.019486 7 C 2.593355 1.510803 3.181713 3.493313 3.573514 8 H 3.315292 2.121480 4.243901 4.587929 4.240437 9 H 3.350107 2.144999 2.891144 3.385129 4.242642 10 C 1.510802 2.593394 3.492590 3.181355 2.222328 11 H 2.144972 3.349504 3.383005 2.889804 2.515742 12 H 2.121540 3.316013 4.587186 4.243326 2.557274 13 C 1.341704 2.441719 3.444787 3.149207 2.110366 14 H 2.108768 3.400730 4.086493 3.655961 2.434758 15 C 2.441740 1.341699 3.149401 3.444370 3.433557 16 H 3.400736 2.108777 3.656076 4.085762 4.298159 17 H 3.997987 2.835662 1.076538 2.208113 4.785958 18 H 2.835148 3.998148 2.208113 1.076533 2.983421 19 O 4.140131 3.259326 1.390177 2.231525 4.835285 20 O 3.259748 4.139484 2.231520 1.390172 3.449380 21 C 4.231805 4.231105 2.198842 2.198832 4.643102 22 H 5.172593 5.172071 2.727131 2.727103 5.498562 23 H 4.518682 4.517671 3.097838 3.097837 4.907476 6 7 8 9 10 6 H 0.000000 7 C 2.222341 0.000000 8 H 2.557620 1.099846 0.000000 9 H 2.515443 1.098661 1.736367 0.000000 10 C 3.573515 1.560167 2.183281 2.198608 0.000000 11 H 4.241900 2.198635 2.883924 2.324672 1.098666 12 H 4.241187 2.183267 2.279906 2.883216 1.099838 13 C 3.433549 2.929772 3.648522 3.760353 2.510750 14 H 4.298178 4.015837 4.710824 4.823042 3.496822 15 C 2.110373 2.510708 3.159325 3.277472 2.929864 16 H 2.434793 3.496797 4.061556 4.177204 4.015921 17 H 2.984039 2.897358 3.844404 2.295461 3.569661 18 H 4.786156 3.570773 4.598080 3.429540 2.897051 19 O 3.448424 4.045774 5.050254 3.947309 4.464860 20 O 4.834322 4.465258 5.542617 4.572034 4.045800 21 C 4.641883 4.913863 5.972415 4.932486 4.913738 22 H 5.497587 5.753441 6.828883 5.609050 5.753177 23 H 4.905764 5.421400 6.420395 5.611096 5.421507 11 12 13 14 15 11 H 0.000000 12 H 1.736351 0.000000 13 C 3.277118 3.159886 0.000000 14 H 4.176885 4.062039 1.086974 0.000000 15 C 3.759755 3.649430 1.461429 2.198709 0.000000 16 H 4.822304 4.711868 2.198713 2.499483 1.086974 17 H 3.426839 4.596864 4.033993 4.833589 3.492325 18 H 2.294511 3.843540 3.491673 4.047638 4.033534 19 O 4.570313 5.542457 3.615137 3.990385 3.118301 20 O 3.946669 5.050279 3.118113 3.193751 3.614178 21 C 4.931325 5.972471 3.729821 3.772846 3.729286 22 H 5.607671 6.828657 4.795721 4.829652 4.795302 23 H 5.610288 6.420894 3.743003 3.520032 3.742258 16 17 18 19 20 16 H 0.000000 17 H 4.048452 0.000000 18 H 4.832826 2.789867 0.000000 19 O 3.193790 2.112927 3.293225 0.000000 20 O 3.988814 3.293223 2.112913 2.287167 0.000000 21 C 3.771756 3.199210 3.199185 1.422525 1.422522 22 H 4.828751 3.613905 3.613843 2.069707 2.069706 23 H 3.518501 4.063739 4.063731 2.067125 2.067120 21 22 23 21 C 0.000000 22 H 1.105762 0.000000 23 H 1.091479 1.814868 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8509417 0.9034683 0.8512569 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 632.7260120935 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000320 0.000000 0.000265 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.515219034 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.23D-02 5.04D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.94D-04 1.56D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.24D-07 1.38D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.14D-09 4.76D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.89D-13 1.35D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.53D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004368575 0.000330463 0.002293898 2 6 0.004364488 -0.000329586 0.002293405 3 6 -0.004837447 0.000012107 -0.003235825 4 6 -0.004837676 -0.000010745 -0.003234752 5 1 0.000588879 0.000018611 0.000315721 6 1 0.000588291 -0.000018593 0.000315721 7 6 0.002263022 -0.000014336 0.000963602 8 1 0.000170934 -0.000018930 -0.000166517 9 1 -0.000038035 0.000034028 0.000176652 10 6 0.002262971 0.000013016 0.000964148 11 1 -0.000038241 -0.000034052 0.000177136 12 1 0.000170655 0.000018461 -0.000166740 13 6 0.000958097 0.000107933 0.000173110 14 1 0.000073352 0.000005938 0.000014800 15 6 0.000956364 -0.000105879 0.000172347 16 1 0.000073096 -0.000005748 0.000014665 17 1 -0.000416433 0.000001911 -0.000282009 18 1 -0.000416402 -0.000001691 -0.000281782 19 8 -0.002632871 -0.000039937 -0.001244623 20 8 -0.002636242 0.000039016 -0.001244712 21 6 -0.000968420 -0.000001596 0.001459184 22 1 -0.000210592 -0.000000237 0.000371192 23 1 0.000193634 -0.000000153 0.000151379 ------------------------------------------------------------------- Cartesian Forces: Max 0.004837676 RMS 0.001486715 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 = 0.000000041 at pt 69 Maximum DWI gradient std dev = 0.003501803 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 4.51460 # 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 1.406273 1.424931 0.436930 2 6 0 1.405622 -1.424735 0.437991 3 6 0 -0.993256 -0.666004 -1.114506 4 6 0 -0.993284 0.666040 -1.114381 5 1 0 1.336306 2.511392 0.418805 6 1 0 1.335057 -2.511167 0.420563 7 6 0 2.181583 -0.780538 -0.686941 8 1 0 3.218911 -1.141272 -0.628135 9 1 0 1.814901 -1.162457 -1.649663 10 6 0 2.181377 0.779575 -0.687929 11 1 0 1.813638 1.160211 -1.650761 12 1 0 3.218664 1.140640 -0.630625 13 6 0 0.866344 0.731584 1.450351 14 1 0 0.349546 1.250992 2.253271 15 6 0 0.865888 -0.730406 1.450838 16 1 0 0.348599 -1.248962 2.253993 17 1 0 -0.482638 -1.394838 -1.720548 18 1 0 -0.482721 1.395012 -1.720294 19 8 0 -1.817925 -1.143829 -0.102500 20 8 0 -1.817909 1.143638 -0.102238 21 6 0 -2.590606 -0.000128 0.242300 22 1 0 -3.525314 -0.000055 -0.348492 23 1 0 -2.797482 -0.000247 1.314011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.849667 0.000000 3 C 3.540721 2.956440 0.000000 4 C 2.956409 3.540614 1.332044 0.000000 5 H 1.088862 3.936784 4.227736 3.344095 0.000000 6 H 3.936776 1.088860 3.343966 4.227513 5.022559 7 C 2.593894 1.510820 3.205548 3.514979 3.574069 8 H 3.317441 2.122497 4.266707 4.609273 4.240547 9 H 3.348944 2.143502 2.901484 3.393499 4.243204 10 C 1.510820 2.593931 3.514252 3.205187 2.222205 11 H 2.143473 3.348330 3.391354 2.900124 2.517268 12 H 2.122559 3.318165 4.608512 4.266119 2.554121 13 C 1.341371 2.442418 3.462638 3.168653 2.110135 14 H 2.108559 3.401478 4.101209 3.672388 2.434660 15 C 2.442439 1.341367 3.168842 3.462215 3.434479 16 H 3.401485 2.108567 3.672493 4.100466 4.299273 17 H 4.021666 2.868050 1.076669 2.208035 4.810823 18 H 2.867544 4.021817 2.208034 1.076665 3.021739 19 O 4.157520 3.280594 1.390163 2.231493 4.856087 20 O 3.281033 4.156867 2.231489 1.390158 3.477257 21 C 4.247790 4.247074 2.199055 2.199045 4.664711 22 H 5.193075 5.192533 2.727926 2.727901 5.525529 23 H 4.524595 4.523568 3.097767 3.097766 4.919139 6 7 8 9 10 6 H 0.000000 7 C 2.222216 0.000000 8 H 2.554464 1.099834 0.000000 9 H 2.516963 1.098705 1.736437 0.000000 10 C 3.574072 1.560114 2.183965 2.197891 0.000000 11 H 4.242456 2.197918 2.883987 2.322669 1.098709 12 H 4.241305 2.183950 2.281914 2.883270 1.099826 13 C 3.434470 2.929912 3.655443 3.754629 2.510748 14 H 4.299289 4.016008 4.717911 4.817146 3.496926 15 C 2.110141 2.510710 3.166648 3.271147 2.929997 16 H 2.434692 3.496905 4.069023 4.170858 4.016086 17 H 3.022343 2.922975 3.867703 2.310349 3.590453 18 H 4.811010 3.591567 4.618184 3.438707 2.922663 19 O 3.476278 4.058278 5.064190 3.948606 4.476229 20 O 4.855112 4.476636 5.555802 4.572735 4.058308 21 C 4.663467 4.924055 5.984176 4.933460 4.923930 22 H 5.524522 5.769955 6.845813 5.618018 5.769694 23 H 4.917403 5.422523 6.424240 5.604300 5.422631 11 12 13 14 15 11 H 0.000000 12 H 1.736422 0.000000 13 C 3.270777 3.167206 0.000000 14 H 4.170524 4.069505 1.086989 0.000000 15 C 3.754009 3.656345 1.461990 2.199192 0.000000 16 H 4.816384 4.718951 2.199196 2.499954 1.086989 17 H 3.435990 4.616949 4.049201 4.846048 3.509656 18 H 2.309378 3.866825 3.509004 4.062343 4.048732 19 O 4.570991 5.555623 3.624062 3.997843 3.128359 20 O 3.947952 5.064215 3.128185 3.202781 3.623100 21 C 4.932285 5.984227 3.734340 3.775420 3.733795 22 H 5.616630 6.845585 4.801854 4.832063 4.801423 23 H 5.603478 6.424737 3.738688 3.514483 3.737932 16 17 18 19 20 16 H 0.000000 17 H 4.063153 0.000000 18 H 4.845271 2.789851 0.000000 19 O 3.202802 2.112837 3.293288 0.000000 20 O 3.996263 3.293287 2.112824 2.287467 0.000000 21 C 3.774311 3.200238 3.200215 1.422665 1.422662 22 H 4.831139 3.617435 3.617379 2.069760 2.069760 23 H 3.512931 4.063489 4.063481 2.067321 2.067316 21 22 23 21 C 0.000000 22 H 1.105765 0.000000 23 H 1.091495 1.814844 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464208 0.8963426 0.8456011 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 631.5886748373 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.97D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000329 0.000000 0.000287 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.516172638 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.20D-02 4.97D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.94D-04 1.59D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.23D-07 1.34D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.11D-09 4.76D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.57D-13 1.29D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.39D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003909916 0.000251370 0.002022076 2 6 0.003905975 -0.000250589 0.002021463 3 6 -0.004437701 0.000008712 -0.002916277 4 6 -0.004437976 -0.000007388 -0.002915260 5 1 0.000516661 0.000010825 0.000275060 6 1 0.000516087 -0.000010829 0.000275030 7 6 0.002181801 -0.000013081 0.000932683 8 1 0.000164388 -0.000017500 -0.000129125 9 1 -0.000009868 0.000030113 0.000161482 10 6 0.002181422 0.000011902 0.000932839 11 1 -0.000010169 -0.000030202 0.000161923 12 1 0.000164093 0.000017124 -0.000129449 13 6 0.001022394 0.000087760 0.000209879 14 1 0.000079336 0.000004461 0.000017781 15 6 0.001020570 -0.000085812 0.000209089 16 1 0.000079063 -0.000004281 0.000017639 17 1 -0.000395761 0.000002420 -0.000266067 18 1 -0.000395752 -0.000002232 -0.000265853 19 8 -0.002575621 -0.000057405 -0.001265993 20 8 -0.002578567 0.000056475 -0.001265817 21 6 -0.000902019 -0.000001470 0.001405164 22 1 -0.000198606 -0.000000223 0.000372801 23 1 0.000200336 -0.000000151 0.000138929 ------------------------------------------------------------------- Cartesian Forces: Max 0.004437976 RMS 0.001369978 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 = 0.000000054 at pt 68 Maximum DWI gradient std dev = 0.003593041 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 4.78017 # 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 1.419434 1.425698 0.443627 2 6 0 1.418769 -1.425500 0.444687 3 6 0 -1.008329 -0.665908 -1.124397 4 6 0 -1.008358 0.665949 -1.124268 5 1 0 1.356675 2.512650 0.429567 6 1 0 1.355401 -2.512423 0.431324 7 6 0 2.189125 -0.780518 -0.683653 8 1 0 3.226505 -1.142257 -0.632784 9 1 0 1.814758 -1.161500 -1.643838 10 6 0 2.188916 0.779551 -0.684641 11 1 0 1.813478 1.159249 -1.644921 12 1 0 3.226247 1.141613 -0.635291 13 6 0 0.870034 0.731832 1.451216 14 1 0 0.353009 1.251191 2.254044 15 6 0 0.869571 -0.730648 1.451700 16 1 0 0.352050 -1.249153 2.254761 17 1 0 -0.498680 -1.394805 -1.731408 18 1 0 -0.498763 1.394987 -1.731145 19 8 0 -1.824688 -1.144033 -0.105856 20 8 0 -1.824680 1.143839 -0.105594 21 6 0 -2.593647 -0.000133 0.247178 22 1 0 -3.534612 -0.000064 -0.333591 23 1 0 -2.789236 -0.000253 1.321036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.851198 0.000000 3 C 3.567570 2.988279 0.000000 4 C 2.988259 3.567453 1.331857 0.000000 5 H 1.088853 3.938669 4.255735 3.379066 0.000000 6 H 3.938661 1.088851 3.378921 4.255499 5.025074 7 C 2.594335 1.510827 3.229722 3.536991 3.574520 8 H 3.319421 2.123459 4.289803 4.630899 4.240660 9 H 3.347744 2.142064 2.912946 3.402868 4.243610 10 C 1.510827 2.594370 3.536258 3.229356 2.222098 11 H 2.142032 3.347115 3.400697 2.911560 2.518703 12 H 2.123521 3.320150 4.630118 4.289200 2.551268 13 C 1.341091 2.443009 3.480763 3.188387 2.109952 14 H 2.108394 3.402101 4.116112 3.689014 2.434614 15 C 2.443029 1.341087 3.188570 3.480332 3.435260 16 H 3.402109 2.108401 3.689108 4.115357 4.300206 17 H 4.045390 2.900507 1.076798 2.207962 4.835324 18 H 2.900010 4.045531 2.207961 1.076794 3.059493 19 O 4.174899 3.301869 1.390133 2.231499 4.876380 20 O 3.302327 4.174239 2.231496 1.390128 3.504434 21 C 4.263380 4.262648 2.199479 2.199470 4.685338 22 H 5.213390 5.212827 2.729620 2.729597 5.551651 23 H 4.529469 4.528424 3.097559 3.097558 4.929298 6 7 8 9 10 6 H 0.000000 7 C 2.222108 0.000000 8 H 2.551609 1.099818 0.000000 9 H 2.518392 1.098751 1.736556 0.000000 10 C 3.574523 1.560069 2.184633 2.197210 0.000000 11 H 4.242853 2.197236 2.884093 2.320750 1.098755 12 H 4.241428 2.184617 2.283871 2.883365 1.099809 13 C 3.435252 2.929994 3.661723 3.749209 2.510699 14 H 4.300220 4.016121 4.724335 4.811577 3.496980 15 C 2.109958 2.510665 3.173268 3.265175 2.930072 16 H 2.434643 3.496961 4.075761 4.164885 4.016192 17 H 3.060081 2.949480 3.892012 2.326821 3.612024 18 H 4.835499 3.613143 4.639140 3.449004 2.949161 19 O 3.503430 4.071448 5.078603 3.951109 4.488228 20 O 4.875392 4.488644 5.569436 4.574526 4.071480 21 C 4.684068 4.934608 5.996078 4.935459 4.934482 22 H 5.550610 5.787297 6.863440 5.628627 5.787038 23 H 4.927536 5.423253 6.427342 5.597833 5.423360 11 12 13 14 15 11 H 0.000000 12 H 1.736543 0.000000 13 C 3.264787 3.173826 0.000000 14 H 4.164535 4.076244 1.087006 0.000000 15 C 3.748564 3.662624 1.462480 2.199608 0.000000 16 H 4.810789 4.725375 2.199613 2.500345 1.087006 17 H 3.446266 4.637884 4.065102 4.859063 3.527802 18 H 2.325825 3.891117 3.527152 4.077736 4.064624 19 O 4.572754 5.569239 3.633850 4.006069 3.139411 20 O 3.950437 5.078626 3.139249 3.212747 3.632884 21 C 4.934263 5.996124 3.739327 3.778374 3.738771 22 H 5.627224 6.863211 4.808545 4.834779 4.808101 23 H 5.596992 6.427839 3.734053 3.508607 3.733285 16 17 18 19 20 16 H 0.000000 17 H 4.078541 0.000000 18 H 4.858272 2.789792 0.000000 19 O 3.212749 2.112724 3.293367 0.000000 20 O 4.004477 3.293366 2.112711 2.287871 0.000000 21 C 3.777245 3.201374 3.201354 1.422827 1.422825 22 H 4.833832 3.621612 3.621561 2.069871 2.069870 23 H 3.507032 4.063107 4.063100 2.067512 2.067508 21 22 23 21 C 0.000000 22 H 1.105760 0.000000 23 H 1.091525 1.814766 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8420373 0.8891501 0.8398668 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 630.4461623240 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000339 0.000000 0.000307 Rot= 1.000000 0.000000 -0.000103 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.517048490 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.33D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-02 4.92D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.94D-04 1.61D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.23D-07 1.30D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-09 4.73D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.26D-13 1.21D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.25D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003488810 0.000190669 0.001776425 2 6 0.003484960 -0.000189964 0.001775718 3 6 -0.004068001 0.000006172 -0.002629328 4 6 -0.004068271 -0.000004944 -0.002628394 5 1 0.000450033 0.000005717 0.000237670 6 1 0.000449468 -0.000005718 0.000237614 7 6 0.002088417 -0.000011876 0.000896801 8 1 0.000157806 -0.000015825 -0.000096255 9 1 0.000014205 0.000026218 0.000146211 10 6 0.002087660 0.000010804 0.000896523 11 1 0.000013781 -0.000026368 0.000146602 12 1 0.000157485 0.000015549 -0.000096696 13 6 0.001069631 0.000071109 0.000243887 14 1 0.000083542 0.000003236 0.000020300 15 6 0.001067705 -0.000069292 0.000243027 16 1 0.000083245 -0.000003060 0.000020147 17 1 -0.000373051 0.000002800 -0.000248262 18 1 -0.000373046 -0.000002609 -0.000248070 19 8 -0.002497579 -0.000069173 -0.001263016 20 8 -0.002500169 0.000068280 -0.001262565 21 6 -0.000835804 -0.000001381 0.001338192 22 1 -0.000183665 -0.000000201 0.000369104 23 1 0.000202838 -0.000000143 0.000124365 ------------------------------------------------------------------- Cartesian Forces: Max 0.004068271 RMS 0.001261530 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 = 0.000000068 at pt 68 Maximum DWI gradient std dev = 0.003779629 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 5.04574 # 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 1.432213 1.426333 0.450029 2 6 0 1.431533 -1.426132 0.451085 3 6 0 -1.023380 -0.665825 -1.134118 4 6 0 -1.023410 0.665870 -1.133985 5 1 0 1.375967 2.513672 0.439669 6 1 0 1.374667 -2.513444 0.441424 7 6 0 2.196972 -0.780503 -0.680222 8 1 0 3.234322 -1.143198 -0.636466 9 1 0 1.815637 -1.160597 -1.638068 10 6 0 2.196760 0.779531 -0.681212 11 1 0 1.814332 1.158338 -1.639137 12 1 0 3.234052 1.142545 -0.638997 13 6 0 0.874207 0.732050 1.452273 14 1 0 0.356937 1.251352 2.255005 15 6 0 0.873736 -0.730859 1.452754 16 1 0 0.355964 -1.249307 2.255714 17 1 0 -0.515087 -1.394759 -1.742438 18 1 0 -0.515169 1.394950 -1.742167 19 8 0 -1.831798 -1.144282 -0.109478 20 8 0 -1.831796 1.144086 -0.109214 21 6 0 -2.596698 -0.000138 0.252209 22 1 0 -3.544231 -0.000073 -0.317757 23 1 0 -2.780264 -0.000260 1.328230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852465 0.000000 3 C 3.593965 3.019526 0.000000 4 C 3.019518 3.593837 1.331694 0.000000 5 H 1.088843 3.940212 4.282858 3.412883 0.000000 6 H 3.940206 1.088841 3.412720 4.282606 5.027116 7 C 2.594696 1.510824 3.254203 3.559319 3.574885 8 H 3.321228 2.124351 4.313185 4.652798 4.240784 9 H 3.346546 2.140702 2.925540 3.413248 4.243885 10 C 1.510825 2.594729 3.558578 3.253831 2.222009 11 H 2.140666 3.345900 3.411044 2.924121 2.520026 12 H 2.124415 3.321965 4.651997 4.312564 2.548724 13 C 1.340855 2.443510 3.499187 3.208436 2.109812 14 H 2.108263 3.402617 4.131222 3.705860 2.434608 15 C 2.443528 1.340851 3.208611 3.498747 3.435922 16 H 3.402625 2.108270 3.705942 4.130452 4.300981 17 H 4.069085 2.932893 1.076922 2.207894 4.859374 18 H 2.932407 4.069215 2.207893 1.076918 3.096506 19 O 4.192240 3.323101 1.390090 2.231537 4.896116 20 O 3.323578 4.191572 2.231533 1.390085 3.530834 21 C 4.278560 4.277810 2.200084 2.200076 4.704939 22 H 5.233462 5.232876 2.732098 2.732078 5.576823 23 H 4.533361 4.532298 3.097221 3.097220 4.937980 6 7 8 9 10 6 H 0.000000 7 C 2.222017 0.000000 8 H 2.549066 1.099798 0.000000 9 H 2.519710 1.098798 1.736715 0.000000 10 C 3.574889 1.560035 2.185275 2.196571 0.000000 11 H 4.243114 2.196596 2.884231 2.318935 1.098802 12 H 4.241565 2.185257 2.285744 2.883489 1.099789 13 C 3.435914 2.930028 3.667360 3.744144 2.510610 14 H 4.300993 4.016183 4.730097 4.806383 3.496989 15 C 2.109817 2.510579 3.179186 3.259606 2.930099 16 H 2.434634 3.496972 4.081777 4.159333 4.016248 17 H 3.097076 2.976723 3.917209 2.344781 3.634261 18 H 4.859536 3.635387 4.660843 3.460392 2.976395 19 O 3.529804 4.085226 5.093456 3.954825 4.500802 20 O 4.895113 4.501230 5.583477 4.577415 4.085260 21 C 4.703642 4.945470 6.008088 4.938472 4.945341 22 H 5.575746 5.805331 6.881649 5.640764 5.805072 23 H 4.936189 5.423609 6.429742 5.591745 5.423716 11 12 13 14 15 11 H 0.000000 12 H 1.736702 0.000000 13 C 3.259198 3.179746 0.000000 14 H 4.158966 4.082264 1.087024 0.000000 15 C 3.743471 3.668263 1.462909 2.199966 0.000000 16 H 4.805565 4.731141 2.199970 2.500660 1.087024 17 H 3.457625 4.659564 4.081622 4.872564 3.546667 18 H 2.343753 3.916293 3.546019 4.093724 4.081133 19 O 4.575607 5.583261 3.644469 4.015023 3.151413 20 O 3.954127 5.093476 3.151265 3.223599 3.643497 21 C 4.937250 6.008130 3.744788 3.781717 3.744219 22 H 5.639340 6.881416 4.815766 4.837797 4.815308 23 H 5.590879 6.430240 3.729185 3.502495 3.728404 16 17 18 19 20 16 H 0.000000 17 H 4.094522 0.000000 18 H 4.871758 2.789709 0.000000 19 O 3.223580 2.112588 3.293461 0.000000 20 O 4.013416 3.293460 2.112576 2.288368 0.000000 21 C 3.780565 3.202606 3.202588 1.423009 1.423007 22 H 4.836824 3.626373 3.626327 2.070029 2.070029 23 H 3.500896 4.062593 4.062586 2.067699 2.067695 21 22 23 21 C 0.000000 22 H 1.105748 0.000000 23 H 1.091567 1.814641 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8377711 0.8819104 0.8340693 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 629.3001860953 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.94D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000349 0.000000 0.000325 Rot= 1.000000 0.000000 -0.000101 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.517852427 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 1.34D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.16D-02 4.87D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.93D-04 1.66D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.21D-07 1.25D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-09 4.66D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.96D-13 1.12D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.12D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003106878 0.000144530 0.001557150 2 6 0.003103074 -0.000143896 0.001556340 3 6 -0.003728213 0.000004502 -0.002372674 4 6 -0.003728485 -0.000003332 -0.002371782 5 1 0.000389978 0.000002609 0.000204057 6 1 0.000389413 -0.000002617 0.000203974 7 6 0.001986555 -0.000010633 0.000856745 8 1 0.000151112 -0.000014055 -0.000068151 9 1 0.000033965 0.000022494 0.000131349 10 6 0.001985335 0.000009666 0.000855994 11 1 0.000033396 -0.000022718 0.000131703 12 1 0.000150747 0.000013876 -0.000068732 13 6 0.001099813 0.000057405 0.000274056 14 1 0.000086210 0.000002264 0.000022397 15 6 0.001097750 -0.000055701 0.000273140 16 1 0.000085882 -0.000002093 0.000022228 17 1 -0.000349660 0.000003105 -0.000229926 18 1 -0.000349662 -0.000002922 -0.000229746 19 8 -0.002402704 -0.000075863 -0.001239546 20 8 -0.002404952 0.000074984 -0.001238875 21 6 -0.000771307 -0.000001282 0.001261129 22 1 -0.000166716 -0.000000184 0.000360707 23 1 0.000201594 -0.000000138 0.000108465 ------------------------------------------------------------------- Cartesian Forces: Max 0.003728485 RMS 0.001161167 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 = 0.000000077 at pt 68 Maximum DWI gradient std dev = 0.004092310 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 5.31132 # 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 1.444604 1.426858 0.456140 2 6 0 1.443908 -1.426655 0.457193 3 6 0 -1.038411 -0.665750 -1.143684 4 6 0 -1.038442 0.665800 -1.143547 5 1 0 1.394166 2.514498 0.449104 6 1 0 1.392837 -2.514267 0.450854 7 6 0 2.205091 -0.780493 -0.676666 8 1 0 3.242351 -1.144084 -0.639204 9 1 0 1.817509 -1.159754 -1.632386 10 6 0 2.204873 0.779517 -0.677660 11 1 0 1.816169 1.157483 -1.633443 12 1 0 3.242066 1.143427 -0.641770 13 6 0 0.878852 0.732242 1.453532 14 1 0 0.361315 1.251481 2.256159 15 6 0 0.878372 -0.731044 1.454009 16 1 0 0.360324 -1.249427 2.256859 17 1 0 -0.531791 -1.394705 -1.753580 18 1 0 -0.531873 1.394905 -1.753300 19 8 0 -1.839218 -1.144570 -0.113328 20 8 0 -1.839223 1.144370 -0.113061 21 6 0 -2.599748 -0.000143 0.257347 22 1 0 -3.554069 -0.000081 -0.301139 23 1 0 -2.770663 -0.000267 1.335503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.853514 0.000000 3 C 3.619919 3.050195 0.000000 4 C 3.050201 3.619779 1.331551 0.000000 5 H 1.088831 3.941475 4.309105 3.445549 0.000000 6 H 3.941469 1.088829 3.445364 4.308836 5.028766 7 C 2.594993 1.510814 3.278960 3.581934 3.575181 8 H 3.322863 2.125166 4.336846 4.674958 4.240923 9 H 3.345380 2.139428 2.939243 3.424627 4.244049 10 C 1.510815 2.595024 3.581182 3.278578 2.221936 11 H 2.139388 3.344713 3.422379 2.937781 2.521225 12 H 2.125231 3.323614 4.674134 4.336203 2.546483 13 C 1.340656 2.443935 3.517927 3.228816 2.109706 14 H 2.108161 3.403043 4.146558 3.722948 2.434634 15 C 2.443953 1.340652 3.228983 3.517478 3.436484 16 H 3.403051 2.108166 3.723014 4.145770 4.301620 17 H 4.092704 2.965118 1.077039 2.207832 4.882929 18 H 2.964644 4.092822 2.207831 1.077036 3.132683 19 O 4.209516 3.344246 1.390033 2.231599 4.915270 20 O 3.344744 4.208837 2.231595 1.390028 3.556414 21 C 4.293324 4.292555 2.200838 2.200831 4.723509 22 H 5.253225 5.252615 2.735239 2.735220 5.600983 23 H 4.536347 4.535264 3.096761 3.096760 4.945255 6 7 8 9 10 6 H 0.000000 7 C 2.221943 0.000000 8 H 2.546828 1.099777 0.000000 9 H 2.520901 1.098845 1.736902 0.000000 10 C 3.575187 1.560010 2.185882 2.195980 0.000000 11 H 4.243260 2.196004 2.884392 2.317239 1.098850 12 H 4.241721 2.185864 2.287513 2.883631 1.099767 13 C 3.436476 2.930021 3.672367 3.739468 2.510487 14 H 4.301630 4.016203 4.735212 4.801598 3.496963 15 C 2.109710 2.510459 3.184422 3.254475 2.930087 16 H 2.434658 3.496946 4.087097 4.154234 4.016264 17 H 3.133232 3.004584 3.943196 2.364128 3.657072 18 H 4.883077 3.658206 4.683209 3.472824 3.004244 19 O 3.555356 4.099553 5.108707 3.959725 4.513895 20 O 4.914249 4.514335 5.597878 4.581378 4.099585 21 C 4.722181 4.956592 6.020176 4.942463 4.956459 22 H 5.599867 5.823916 6.900316 5.654283 5.823655 23 H 4.943434 5.423625 6.431495 5.586063 5.423730 11 12 13 14 15 11 H 0.000000 12 H 1.736892 0.000000 13 C 3.254045 3.184988 0.000000 14 H 4.153847 4.087590 1.087043 0.000000 15 C 3.738765 3.673279 1.463287 2.200272 0.000000 16 H 4.800745 4.736268 2.200277 2.500908 1.087043 17 H 3.470017 4.681905 4.098706 4.886507 3.566179 18 H 2.363057 3.942253 3.565536 4.110246 4.098205 19 O 4.579526 5.597644 3.655869 4.024658 3.164308 20 O 3.958993 5.108721 3.164173 3.235281 3.654889 21 C 4.941205 6.020212 3.750720 3.785460 3.750138 22 H 5.652827 6.900079 4.823480 4.841117 4.823006 23 H 5.585164 6.431995 3.724172 3.496250 3.723377 16 17 18 19 20 16 H 0.000000 17 H 4.111034 0.000000 18 H 4.885682 2.789611 0.000000 19 O 3.235239 2.112430 3.293569 0.000000 20 O 4.023033 3.293567 2.112419 2.288940 0.000000 21 C 3.784281 3.203916 3.203899 1.423206 1.423205 22 H 4.840114 3.631629 3.631588 2.070228 2.070228 23 H 3.494621 4.061951 4.061945 2.067880 2.067877 21 22 23 21 C 0.000000 22 H 1.105729 0.000000 23 H 1.091619 1.814476 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8336038 0.8746419 0.8282241 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 628.1524862432 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.94D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000360 0.000000 0.000341 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.518590172 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.83D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.93D-04 1.73D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.19D-07 1.20D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-09 4.57D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.67D-13 1.04D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.99D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002763471 0.000109714 0.001363269 2 6 0.002759670 -0.000109141 0.001362360 3 6 -0.003416830 0.000003606 -0.002143343 4 6 -0.003417086 -0.000002494 -0.002142485 5 1 0.000336862 0.000000914 0.000174416 6 1 0.000336289 -0.000000925 0.000174306 7 6 0.001879372 -0.000009460 0.000813472 8 1 0.000144237 -0.000012319 -0.000044769 9 1 0.000049535 0.000019072 0.000117304 10 6 0.001877605 0.000008585 0.000812199 11 1 0.000048797 -0.000019376 0.000117625 12 1 0.000143810 0.000012241 -0.000045513 13 6 0.001113903 0.000046172 0.000299622 14 1 0.000087544 0.000001537 0.000024123 15 6 0.001111678 -0.000044583 0.000298632 16 1 0.000087178 -0.000001370 0.000023935 17 1 -0.000326668 0.000003372 -0.000212024 18 1 -0.000326675 -0.000003190 -0.000211855 19 8 -0.002294879 -0.000078230 -0.001199797 20 8 -0.002296828 0.000077374 -0.001198921 21 6 -0.000709497 -0.000001199 0.001177055 22 1 -0.000148679 -0.000000167 0.000348385 23 1 0.000197190 -0.000000132 0.000092004 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417086 RMS 0.001068399 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 = 0.000000081 at pt 68 Maximum DWI gradient std dev = 0.004535006 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 5.57689 # 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 1.456612 1.427296 0.461971 2 6 0 1.455898 -1.427090 0.463019 3 6 0 -1.053427 -0.665684 -1.153108 4 6 0 -1.053459 0.665739 -1.152967 5 1 0 1.411293 2.515163 0.457883 6 1 0 1.409932 -2.514931 0.459627 7 6 0 2.213448 -0.780487 -0.673000 8 1 0 3.250577 -1.144910 -0.641046 9 1 0 1.820327 -1.158976 -1.626816 10 6 0 2.213219 0.779507 -0.674000 11 1 0 1.818940 1.156688 -1.627862 12 1 0 3.250272 1.144253 -0.643658 13 6 0 0.883949 0.732412 1.455000 14 1 0 0.366126 1.251582 2.257513 15 6 0 0.883459 -0.731207 1.455472 16 1 0 0.365113 -1.249519 2.258202 17 1 0 -0.548752 -1.394647 -1.764800 18 1 0 -0.548835 1.394857 -1.764511 19 8 0 -1.846908 -1.144887 -0.117369 20 8 0 -1.846919 1.144685 -0.117099 21 6 0 -2.602786 -0.000149 0.262547 22 1 0 -3.564029 -0.000090 -0.283886 23 1 0 -2.760535 -0.000275 1.342770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.854386 0.000000 3 C 3.645454 3.080311 0.000000 4 C 3.080332 3.645300 1.331423 0.000000 5 H 1.088819 3.942509 4.334503 3.477098 0.000000 6 H 3.942504 1.088817 3.476890 4.334214 5.030095 7 C 2.595239 1.510800 3.303960 3.604804 3.575425 8 H 3.324335 2.125902 4.360770 4.697365 4.241079 9 H 3.344267 2.138248 2.954014 3.436970 4.244123 10 C 1.510800 2.595268 3.604039 3.303564 2.221880 11 H 2.138203 3.343575 3.434664 2.952495 2.522293 12 H 2.125970 3.325104 4.696513 4.360100 2.544530 13 C 1.340489 2.444299 3.536994 3.249536 2.109629 14 H 2.108081 3.403394 4.162135 3.740295 2.434683 15 C 2.444316 1.340485 3.249693 3.536532 3.436963 16 H 3.403403 2.108085 3.740342 4.161326 4.302148 17 H 4.116231 2.997141 1.077150 2.207772 4.905988 18 H 2.996680 4.116337 2.207772 1.077146 3.167999 19 O 4.226701 3.365266 1.389966 2.231679 4.933838 20 O 3.365785 4.226010 2.231676 1.389961 3.581168 21 C 4.307676 4.306886 2.201711 2.201705 4.741074 22 H 5.272624 5.271989 2.738921 2.738904 5.624104 23 H 4.538512 4.537408 3.096190 3.096189 4.951222 6 7 8 9 10 6 H 0.000000 7 C 2.221886 0.000000 8 H 2.544880 1.099755 0.000000 9 H 2.521959 1.098892 1.737111 0.000000 10 C 3.575430 1.559995 2.186453 2.195436 0.000000 11 H 4.243310 2.195460 2.884570 2.315665 1.098897 12 H 4.241901 2.186434 2.289165 2.883784 1.099745 13 C 3.436956 2.929985 3.676775 3.735203 2.510342 14 H 4.302156 4.016193 4.739713 4.797239 3.496910 15 C 2.109633 2.510317 3.189010 3.249801 2.930046 16 H 2.434705 3.496895 4.091758 4.149604 4.016249 17 H 3.168525 3.032980 3.969898 2.384767 3.680391 18 H 4.906118 3.681538 4.706179 3.486252 3.032624 19 O 3.580077 4.114366 5.124314 3.965759 4.527446 20 O 4.932796 4.527902 5.612596 4.586371 4.114392 21 C 4.739712 4.967926 6.032314 4.947373 4.967785 22 H 5.622946 5.842916 6.919323 5.669018 5.842650 23 H 4.949367 5.423335 6.432666 5.580800 5.423436 11 12 13 14 15 11 H 0.000000 12 H 1.737102 0.000000 13 C 3.249347 3.189586 0.000000 14 H 4.149194 4.092263 1.087063 0.000000 15 C 3.734464 3.677703 1.463620 2.200536 0.000000 16 H 4.796346 4.740789 2.200540 2.501101 1.087063 17 H 3.483393 4.704844 4.116324 4.900870 3.586298 18 H 2.383643 3.968920 3.585659 4.127269 4.115811 19 O 4.584460 5.612343 3.667994 4.034928 3.178028 20 O 3.964981 5.124317 3.177909 3.247734 3.667004 21 C 4.946067 6.032342 3.757115 3.789611 3.756517 22 H 5.667518 6.919079 4.831645 4.844740 4.831154 23 H 5.579857 6.433168 3.719099 3.489973 3.718287 16 17 18 19 20 16 H 0.000000 17 H 4.128045 0.000000 18 H 4.900025 2.789505 0.000000 19 O 3.247665 2.112255 3.293687 0.000000 20 O 4.033281 3.293686 2.112244 2.289571 0.000000 21 C 3.788402 3.205280 3.205265 1.423416 1.423415 22 H 4.843702 3.637278 3.637241 2.070457 2.070457 23 H 3.488310 4.061188 4.061183 2.068056 2.068053 21 22 23 21 C 0.000000 22 H 1.105702 0.000000 23 H 1.091680 1.814280 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8295192 0.8673617 0.8223460 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 627.0046947450 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.94D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000369 0.000000 0.000353 Rot= 1.000000 0.000000 -0.000097 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.519267094 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.14D-02 4.80D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.93D-04 1.79D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.16D-07 1.14D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.74D-10 4.44D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.39D-13 9.54D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.87D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002456540 0.000083557 0.001193036 2 6 0.002452701 -0.000083038 0.001192022 3 6 -0.003131567 0.000003102 -0.001938230 4 6 -0.003131813 -0.000002026 -0.001937389 5 1 0.000290489 0.000000120 0.000148638 6 1 0.000289901 -0.000000136 0.000148498 7 6 0.001769236 -0.000008394 0.000768035 8 1 0.000137153 -0.000010701 -0.000025756 9 1 0.000061292 0.000015989 0.000104275 10 6 0.001766826 0.000007606 0.000766193 11 1 0.000060363 -0.000016382 0.000104571 12 1 0.000136648 0.000010726 -0.000026685 13 6 0.001113384 0.000036969 0.000319974 14 1 0.000087744 0.000001018 0.000025515 15 6 0.001110964 -0.000035486 0.000318894 16 1 0.000087331 -0.000000857 0.000025303 17 1 -0.000304576 0.000003597 -0.000194999 18 1 -0.000304592 -0.000003419 -0.000194841 19 8 -0.002177710 -0.000077234 -0.001147852 20 8 -0.002179396 0.000076392 -0.001146800 21 6 -0.000650855 -0.000001122 0.001088976 22 1 -0.000130336 -0.000000153 0.000332989 23 1 0.000190273 -0.000000127 0.000075634 ------------------------------------------------------------------- Cartesian Forces: Max 0.003131813 RMS 0.000982593 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 = 0.000000080 at pt 68 Maximum DWI gradient std dev = 0.005087181 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 5.84248 # 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 1.468245 1.427661 0.467536 2 6 0 1.467512 -1.427453 0.468579 3 6 0 -1.068429 -0.665623 -1.162404 4 6 0 -1.068462 0.665683 -1.162259 5 1 0 1.427392 2.515700 0.466033 6 1 0 1.425994 -2.515466 0.467768 7 6 0 2.222009 -0.780486 -0.669241 8 1 0 3.258982 -1.145673 -0.642047 9 1 0 1.824030 -1.158264 -1.621375 10 6 0 2.221766 0.779502 -0.670252 11 1 0 1.822578 1.155952 -1.622411 12 1 0 3.258652 1.145023 -0.644722 13 6 0 0.889476 0.732563 1.456677 14 1 0 0.371351 1.251661 2.259070 15 6 0 0.888973 -0.731351 1.457143 16 1 0 0.370312 -1.249588 2.259746 17 1 0 -0.565945 -1.394588 -1.776078 18 1 0 -0.566029 1.394808 -1.775779 19 8 0 -1.854832 -1.145226 -0.121565 20 8 0 -1.854849 1.145020 -0.121291 21 6 0 -2.605807 -0.000154 0.267767 22 1 0 -3.574023 -0.000098 -0.266143 23 1 0 -2.749979 -0.000283 1.349953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.855114 0.000000 3 C 3.670593 3.109901 0.000000 4 C 3.109939 3.670424 1.331306 0.000000 5 H 1.088807 3.943358 4.359099 3.507589 0.000000 6 H 3.943353 1.088805 3.507353 4.358786 5.031166 7 C 2.595445 1.510783 3.329171 3.627902 3.575627 8 H 3.325652 2.126560 4.384941 4.720000 4.241252 9 H 3.343223 2.137165 2.969792 3.450229 4.244126 10 C 1.510784 2.595474 3.627118 3.328758 2.221837 11 H 2.137115 3.342498 3.447848 2.968200 2.523229 12 H 2.126632 3.326448 4.719117 4.384236 2.542842 13 C 1.340348 2.444613 3.556388 3.270599 2.109575 14 H 2.108019 3.403686 4.177969 3.757915 2.434748 15 C 2.444629 1.340344 3.270744 3.555914 3.437374 16 H 3.403694 2.108023 3.757939 4.177135 4.302583 17 H 4.139664 3.028946 1.077253 2.207716 4.928570 18 H 3.028500 4.139757 2.207716 1.077250 3.202475 19 O 4.243775 3.386132 1.389890 2.231774 4.951832 20 O 3.386673 4.243070 2.231771 1.389886 3.605110 21 C 4.321627 4.320813 2.202673 2.202668 4.757680 22 H 5.291620 5.290957 2.743029 2.743014 5.646191 23 H 4.539944 4.538817 3.095518 3.095517 4.955997 6 7 8 9 10 6 H 0.000000 7 C 2.221842 0.000000 8 H 2.543200 1.099734 0.000000 9 H 2.522884 1.098937 1.737334 0.000000 10 C 3.575633 1.559988 2.186986 2.194941 0.000000 11 H 4.243281 2.194965 2.884761 2.314217 1.098942 12 H 4.242104 2.186965 2.290697 2.883943 1.099723 13 C 3.437366 2.929930 3.680622 3.731356 2.510185 14 H 4.302590 4.016162 4.743638 4.793314 3.496841 15 C 2.109578 2.510161 3.192994 3.245590 2.929987 16 H 2.434768 3.496827 4.095805 4.145447 4.016214 17 H 3.202973 3.061846 3.997256 2.406608 3.704167 18 H 4.928681 3.705332 4.729704 3.500628 3.061470 19 O 3.603983 4.129602 5.140234 3.972861 4.541397 20 O 4.950766 4.541871 5.627587 4.592333 4.129619 21 C 4.756281 4.979428 6.044479 4.953133 4.979277 22 H 5.644987 5.862208 6.938559 5.684802 5.861933 23 H 4.954105 5.422779 6.433320 5.575954 5.422872 11 12 13 14 15 11 H 0.000000 12 H 1.737327 0.000000 13 C 3.245107 3.193587 0.000000 14 H 4.145011 4.096326 1.087083 0.000000 15 C 3.730574 3.681576 1.463915 2.200763 0.000000 16 H 4.792373 4.744745 2.200767 2.501249 1.087083 17 H 3.497700 4.728333 4.134456 4.915645 3.606991 18 H 2.405414 3.996232 3.606360 4.144777 4.133929 19 O 4.590348 5.627313 3.680783 4.045785 3.192503 20 O 3.972021 5.140221 3.192401 3.260898 3.679780 21 C 4.951762 6.044497 3.763958 3.794179 3.763342 22 H 5.683240 6.938305 4.840219 4.848667 4.839708 23 H 5.574953 6.433825 3.714039 3.483756 3.713209 16 17 18 19 20 16 H 0.000000 17 H 4.145537 0.000000 18 H 4.914776 2.789395 0.000000 19 O 3.260798 2.112066 3.293813 0.000000 20 O 4.044111 3.293812 2.112056 2.290246 0.000000 21 C 3.792934 3.206677 3.206664 1.423633 1.423632 22 H 4.847589 3.643217 3.643184 2.070709 2.070709 23 H 3.482055 4.060315 4.060310 2.068224 2.068221 21 22 23 21 C 0.000000 22 H 1.105669 0.000000 23 H 1.091747 1.814061 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8255039 0.8600849 0.8164486 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 625.8583190106 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.94D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000378 0.000000 0.000363 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.519888091 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 1.36D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.13D-02 4.77D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.92D-04 1.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.12D-07 1.08D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.43D-10 4.30D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.11D-13 8.73D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.75D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002183815 0.000063956 0.001044432 2 6 0.002179875 -0.000063484 0.001043299 3 6 -0.002870224 0.000002549 -0.001754438 4 6 -0.002870473 -0.000001499 -0.001753616 5 1 0.000250363 -0.000000135 0.000126453 6 1 0.000249752 0.000000115 0.000126281 7 6 0.001657893 -0.000007392 0.000721442 8 1 0.000129847 -0.000009220 -0.000010607 9 1 0.000069742 0.000013257 0.000092366 10 6 0.001654738 0.000006680 0.000718985 11 1 0.000068597 -0.000013745 0.000092642 12 1 0.000129247 0.000009353 -0.000011745 13 6 0.001099893 0.000029438 0.000334750 14 1 0.000086980 0.000000655 0.000026565 15 6 0.001097240 -0.000028055 0.000333551 16 1 0.000086514 -0.000000498 0.000026323 17 1 -0.000283479 0.000003745 -0.000178935 18 1 -0.000283507 -0.000003568 -0.000178789 19 8 -0.002054472 -0.000073778 -0.001087466 20 8 -0.002055941 0.000072950 -0.001086262 21 6 -0.000595563 -0.000001059 0.000999564 22 1 -0.000112290 -0.000000141 0.000315361 23 1 0.000181454 -0.000000124 0.000059846 ------------------------------------------------------------------- Cartesian Forces: Max 0.002870473 RMS 0.000903175 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 = 0.000000078 at pt 68 Maximum DWI gradient std dev = 0.005724610 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 6.10806 # 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 1.479522 1.427968 0.472854 2 6 0 1.478767 -1.427758 0.473890 3 6 0 -1.083422 -0.665567 -1.171585 4 6 0 -1.083456 0.665633 -1.171436 5 1 0 1.442529 2.516135 0.473594 6 1 0 1.441090 -2.515899 0.475317 7 6 0 2.230743 -0.780489 -0.665404 8 1 0 3.267548 -1.146371 -0.642274 9 1 0 1.828549 -1.157619 -1.616072 10 6 0 2.230481 0.779500 -0.666429 11 1 0 1.827011 1.155274 -1.617101 12 1 0 3.267185 1.145737 -0.645031 13 6 0 0.895401 0.732698 1.458560 14 1 0 0.376970 1.251722 2.260831 15 6 0 0.894883 -0.731479 1.459019 16 1 0 0.375899 -1.249639 2.261491 17 1 0 -0.583349 -1.394529 -1.787396 18 1 0 -0.583435 1.394760 -1.787088 19 8 0 -1.862953 -1.145579 -0.125887 20 8 0 -1.862976 1.145370 -0.125607 21 6 0 -2.608803 -0.000160 0.272970 22 1 0 -3.583975 -0.000107 -0.248044 23 1 0 -2.739086 -0.000291 1.356988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.855727 0.000000 3 C 3.695369 3.139002 0.000000 4 C 3.139061 3.695182 1.331200 0.000000 5 H 1.088795 3.944059 4.382952 3.537100 0.000000 6 H 3.944055 1.088794 3.536831 4.382611 5.032034 7 C 2.595621 1.510766 3.354566 3.651199 3.575797 8 H 3.326826 2.127143 4.409340 4.742848 4.241439 9 H 3.342259 2.136180 2.986513 3.464351 4.244076 10 C 1.510767 2.595648 3.650390 3.354128 2.221806 11 H 2.136123 3.341492 3.461873 2.984826 2.524040 12 H 2.127219 3.327657 4.741926 4.408592 2.541394 13 C 1.340230 2.444885 3.576109 3.291999 2.109539 14 H 2.107972 3.403928 4.194070 3.775818 2.434824 15 C 2.444900 1.340226 3.292129 3.575618 3.437728 16 H 3.403937 2.107976 3.775814 4.193206 4.302944 17 H 4.163011 3.060530 1.077349 2.207664 4.950712 18 H 3.060104 4.163089 2.207663 1.077346 3.236154 19 O 4.260725 3.406825 1.389808 2.231878 4.969279 20 O 3.407391 4.260004 2.231876 1.389804 3.628278 21 C 4.335194 4.334356 2.203700 2.203695 4.773393 22 H 5.310188 5.309495 2.747460 2.747446 5.667272 23 H 4.540735 4.539583 3.094753 3.094752 4.959706 6 7 8 9 10 6 H 0.000000 7 C 2.221811 0.000000 8 H 2.541764 1.099713 0.000000 9 H 2.523680 1.098980 1.737564 0.000000 10 C 3.575804 1.559990 2.187481 2.194493 0.000000 11 H 4.243190 2.194517 2.884961 2.312893 1.098986 12 H 4.242332 2.187458 2.292110 2.884102 1.099701 13 C 3.437721 2.929863 3.683950 3.727926 2.510022 14 H 4.302950 4.016118 4.747032 4.789821 3.496762 15 C 2.109542 2.510000 3.196421 3.241839 2.929917 16 H 2.434843 3.496750 4.099286 4.141758 4.016167 17 H 3.236618 3.091121 4.025208 2.429554 3.728352 18 H 4.950801 3.729542 4.753737 3.515900 3.090719 19 O 3.627110 4.145205 5.156423 3.980953 4.555691 20 O 4.968184 4.556188 5.642809 4.599196 4.145206 21 C 4.771952 4.991059 6.056647 4.959666 4.990893 22 H 5.666016 5.881678 6.957924 5.701470 5.881388 23 H 4.957772 5.421990 6.433522 5.571516 5.422074 11 12 13 14 15 11 H 0.000000 12 H 1.737559 0.000000 13 C 3.241321 3.197039 0.000000 14 H 4.141289 4.099830 1.087104 0.000000 15 C 3.727092 3.684940 1.464177 2.200959 0.000000 16 H 4.788821 4.748182 2.200964 2.501362 1.087104 17 H 3.512881 4.752322 4.153075 4.930821 3.628226 18 H 2.428271 4.024125 3.627605 4.162750 4.152533 19 O 4.597117 5.642514 3.694173 4.057183 3.207658 20 O 3.980032 5.156389 3.207574 3.274715 3.693155 21 C 4.958210 6.056653 3.771227 3.799164 3.770591 22 H 5.699824 6.957654 4.849156 4.852898 4.848623 23 H 5.570438 6.434031 3.709055 3.477683 3.708204 16 17 18 19 20 16 H 0.000000 17 H 4.163488 0.000000 18 H 4.929925 2.789288 0.000000 19 O 3.274578 2.111866 3.293945 0.000000 20 O 4.055474 3.293945 2.111856 2.290949 0.000000 21 C 3.797876 3.208089 3.208076 1.423855 1.423854 22 H 4.851773 3.649352 3.649322 2.070977 2.070977 23 H 3.475936 4.059341 4.059336 2.068383 2.068380 21 22 23 21 C 0.000000 22 H 1.105629 0.000000 23 H 1.091819 1.813826 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8215477 0.8528249 0.8105438 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 624.7147883366 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000387 0.000000 0.000369 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.520457637 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 1.36D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.12D-02 4.75D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.92D-04 1.88D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.08D-07 1.02D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.14D-10 4.13D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.85D-13 8.71D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.65D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001943141 0.000049272 0.000915576 2 6 0.001939021 -0.000048842 0.000914291 3 6 -0.002630980 0.000001846 -0.001589496 4 6 -0.002631254 -0.000000806 -0.001588699 5 1 0.000215939 -0.000000115 0.000107552 6 1 0.000215293 0.000000091 0.000107344 7 6 0.001546789 -0.000006395 0.000674574 8 1 0.000122361 -0.000007861 0.000001177 9 1 0.000075354 0.000010876 0.000081635 10 6 0.001542790 0.000005747 0.000671458 11 1 0.000073966 -0.000011466 0.000081894 12 1 0.000121651 0.000008107 -0.000000195 13 6 0.001075224 0.000023323 0.000343793 14 1 0.000085393 0.000000399 0.000027254 15 6 0.001072281 -0.000022028 0.000342436 16 1 0.000084863 -0.000000247 0.000026974 17 1 -0.000263351 0.000003788 -0.000163797 18 1 -0.000263391 -0.000003613 -0.000163662 19 8 -0.001928127 -0.000068643 -0.001021869 20 8 -0.001929432 0.000067829 -0.001020542 21 6 -0.000543763 -0.000001008 0.000910994 22 1 -0.000095019 -0.000000132 0.000296265 23 1 0.000171248 -0.000000121 0.000045043 ------------------------------------------------------------------- Cartesian Forces: Max 0.002631254 RMS 0.000829702 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 = 0.000000077 at pt 68 Maximum DWI gradient std dev = 0.006419837 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 6.37365 # 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 1.490472 1.428230 0.477946 2 6 0 1.489692 -1.428017 0.478974 3 6 0 -1.098411 -0.665516 -1.180663 4 6 0 -1.098447 0.665588 -1.180509 5 1 0 1.456786 2.516489 0.480616 6 1 0 1.455300 -2.516251 0.482324 7 6 0 2.239619 -0.780495 -0.661503 8 1 0 3.276253 -1.147003 -0.641800 9 1 0 1.833809 -1.157039 -1.610913 10 6 0 2.239330 0.779502 -0.662548 11 1 0 1.832159 1.154652 -1.611935 12 1 0 3.275847 1.146396 -0.644664 13 6 0 0.901694 0.732819 1.460643 14 1 0 0.382961 1.251770 2.262793 15 6 0 0.901157 -0.731592 1.461093 16 1 0 0.381849 -1.249676 2.263432 17 1 0 -0.600940 -1.394473 -1.798736 18 1 0 -0.601030 1.394717 -1.798418 19 8 0 -1.871239 -1.145940 -0.130304 20 8 0 -1.871267 1.145728 -0.130018 21 6 0 -2.611773 -0.000166 0.278120 22 1 0 -3.593821 -0.000115 -0.229712 23 1 0 -2.727945 -0.000300 1.363817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.856247 0.000000 3 C 3.719821 3.167661 0.000000 4 C 3.167744 3.719614 1.331104 0.000000 5 H 1.088784 3.944643 4.406137 3.565725 0.000000 6 H 3.944640 1.088782 3.565415 4.405762 5.032740 7 C 2.595772 1.510749 3.380117 3.674672 3.575943 8 H 3.327863 2.127652 4.433948 4.765889 4.241633 9 H 3.341381 2.135292 3.004101 3.479274 4.243990 10 C 1.510749 2.595798 3.673831 3.379647 2.221784 11 H 2.135228 3.340563 3.476672 3.002293 2.524733 12 H 2.127733 3.328740 4.764919 4.433143 2.540156 13 C 1.340130 2.445123 3.596145 3.313724 2.109516 14 H 2.107937 3.404133 4.210444 3.794010 2.434907 15 C 2.445138 1.340127 3.313837 3.595635 3.438036 16 H 3.404142 2.107940 3.793969 4.209542 4.303245 17 H 4.186280 3.091898 1.077437 2.207617 4.972455 18 H 3.091494 4.186341 2.207616 1.077434 3.269095 19 O 4.277548 3.427337 1.389722 2.231989 4.986218 20 O 3.427932 4.276807 2.231987 1.389718 3.650726 21 C 4.348408 4.347541 2.204768 2.204763 4.788291 22 H 5.328319 5.327593 2.752116 2.752103 5.687399 23 H 4.540980 4.539799 3.093909 3.093908 4.962484 6 7 8 9 10 6 H 0.000000 7 C 2.221788 0.000000 8 H 2.540544 1.099694 0.000000 9 H 2.524354 1.099021 1.737793 0.000000 10 C 3.575950 1.559998 2.187936 2.194091 0.000000 11 H 4.243050 2.194115 2.885167 2.311693 1.099027 12 H 4.242578 2.187912 2.293401 2.884254 1.099681 13 C 3.438029 2.929789 3.686804 3.724897 2.509859 14 H 4.303250 4.016066 4.749938 4.786744 3.496679 15 C 2.109519 2.509838 3.199345 3.238528 2.929840 16 H 2.434925 3.496668 4.102254 4.138516 4.016112 17 H 3.269517 3.120745 4.053686 2.453499 3.752895 18 H 4.972519 3.754119 4.778224 3.532005 3.120309 19 O 3.649510 4.161115 5.172843 3.989951 4.570272 20 O 4.985088 4.570799 5.658224 4.606884 4.161095 21 C 4.786801 5.002780 6.068800 4.966890 5.002593 22 H 5.686085 5.901226 6.977327 5.718860 5.900915 23 H 4.960502 5.421007 6.433336 5.567465 5.421076 11 12 13 14 15 11 H 0.000000 12 H 1.737791 0.000000 13 C 3.237969 3.199994 0.000000 14 H 4.138010 4.102828 1.087124 0.000000 15 C 3.724001 3.687845 1.464411 2.201130 0.000000 16 H 4.785673 4.751148 2.201134 2.501446 1.087125 17 H 3.528867 4.776753 4.172150 4.946381 3.649958 18 H 2.452103 4.052528 3.649352 4.181162 4.171591 19 O 4.604684 5.657903 3.708100 4.069071 3.223416 20 O 3.988925 5.172779 3.223354 3.289124 3.707061 21 C 4.965324 6.068789 3.778898 3.804563 3.778238 22 H 5.717105 6.977035 4.858410 4.857427 4.857850 23 H 5.566288 6.433849 3.704202 3.471825 3.703327 16 17 18 19 20 16 H 0.000000 17 H 4.181872 0.000000 18 H 4.945451 2.789190 0.000000 19 O 3.288941 2.111657 3.294082 0.000000 20 O 4.067320 3.294082 2.111648 2.291668 0.000000 21 C 3.803223 3.209498 3.209485 1.424079 1.424078 22 H 4.856246 3.655600 3.655571 2.071253 2.071253 23 H 3.470023 4.058277 4.058272 2.068534 2.068531 21 22 23 21 C 0.000000 22 H 1.105583 0.000000 23 H 1.091895 1.813581 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8176436 0.8455931 0.8046419 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 623.5754610961 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000394 0.000000 0.000373 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.520979854 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 1.36D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.11D-02 4.74D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.92D-04 1.92D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.04D-07 9.68D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.86D-10 3.95D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.60D-13 9.01D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.57D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001732351 0.000038289 0.000804790 2 6 0.001727961 -0.000037899 0.000803307 3 6 -0.002412119 0.000001100 -0.001441269 4 6 -0.002412438 -0.000000054 -0.001440505 5 1 0.000186696 0.000000010 0.000091638 6 1 0.000185999 -0.000000038 0.000091386 7 6 0.001437264 -0.000005393 0.000628074 8 1 0.000114773 -0.000006614 0.000010026 9 1 0.000078509 0.000008831 0.000072101 10 6 0.001432321 0.000004793 0.000624249 11 1 0.000076849 -0.000009532 0.000072348 12 1 0.000113940 0.000006978 0.000008391 13 6 0.001041215 0.000018426 0.000347204 14 1 0.000083112 0.000000219 0.000027571 15 6 0.001037914 -0.000017208 0.000345644 16 1 0.000082506 -0.000000070 0.000027245 17 1 -0.000244230 0.000003767 -0.000149591 18 1 -0.000244284 -0.000003591 -0.000149467 19 8 -0.001801327 -0.000062485 -0.000953677 20 8 -0.001802527 0.000061686 -0.000952254 21 6 -0.000495683 -0.000000970 0.000824954 22 1 -0.000078872 -0.000000126 0.000276338 23 1 0.000160070 -0.000000118 0.000031497 ------------------------------------------------------------------- Cartesian Forces: Max 0.002412438 RMS 0.000761812 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 = 0.000000076 at pt 68 Maximum DWI gradient std dev = 0.007149869 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 6.63925 # 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 1.501130 1.428454 0.482841 2 6 0 1.500321 -1.428239 0.483858 3 6 0 -1.113403 -0.665469 -1.189649 4 6 0 -1.113441 0.665548 -1.189491 5 1 0 1.470266 2.516781 0.487160 6 1 0 1.468723 -2.516540 0.488846 7 6 0 2.248607 -0.780503 -0.657552 8 1 0 3.285075 -1.147569 -0.640707 9 1 0 1.839724 -1.156526 -1.605893 10 6 0 2.248281 0.779506 -0.658624 11 1 0 1.837927 1.154084 -1.606910 12 1 0 3.284612 1.147000 -0.643709 13 6 0 0.908317 0.732927 1.462912 14 1 0 0.389295 1.251807 2.264949 15 6 0 0.907757 -0.731693 1.463351 16 1 0 0.388132 -1.249701 2.265561 17 1 0 -0.618696 -1.394424 -1.810081 18 1 0 -0.618791 1.394681 -1.809753 19 8 0 -1.879659 -1.146304 -0.134791 20 8 0 -1.879693 1.146088 -0.134499 21 6 0 -2.614714 -0.000172 0.283190 22 1 0 -3.603509 -0.000124 -0.211262 23 1 0 -2.716639 -0.000310 1.370395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.856693 0.000000 3 C 3.743998 3.195934 0.000000 4 C 3.196045 3.743767 1.331017 0.000000 5 H 1.088773 3.945135 4.428741 3.593572 0.000000 6 H 3.945132 1.088772 3.593213 4.428326 5.033321 7 C 2.595902 1.510732 3.405799 3.698296 3.576068 8 H 3.328770 2.128091 4.458740 4.789102 4.241825 9 H 3.340595 2.134498 3.022474 3.494929 4.243884 10 C 1.510732 2.595928 3.697412 3.405287 2.221768 11 H 2.134425 3.339712 3.492167 3.020510 2.525321 12 H 2.128178 3.329708 4.788072 4.457864 2.539098 13 C 1.340046 2.445332 3.616482 3.335758 2.109505 14 H 2.107911 3.404307 4.227091 3.812489 2.434993 15 C 2.445347 1.340042 3.335848 3.615950 3.438305 16 H 3.404316 2.107915 3.812402 4.226143 4.303499 17 H 4.209489 3.123065 1.077518 2.207576 4.993856 18 H 3.122690 4.209532 2.207575 1.077516 3.301375 19 O 4.294250 3.447677 1.389632 2.232104 5.002700 20 O 3.448304 4.293485 2.232103 1.389629 3.672530 21 C 4.361307 4.360407 2.205858 2.205853 4.802469 22 H 5.346023 5.345258 2.756910 2.756898 5.706645 23 H 4.540781 4.539568 3.092997 3.092996 4.964476 6 7 8 9 10 6 H 0.000000 7 C 2.221772 0.000000 8 H 2.539509 1.099676 0.000000 9 H 2.524918 1.099058 1.738017 0.000000 10 C 3.576076 1.560009 2.188351 2.193731 0.000000 11 H 4.242875 2.193756 2.885375 2.310611 1.099065 12 H 4.242837 2.188325 2.294571 2.884394 1.099662 13 C 3.438298 2.929712 3.689235 3.722246 2.509698 14 H 4.303504 4.016010 4.752408 4.784060 3.496595 15 C 2.109508 2.509679 3.201820 3.235630 2.929761 16 H 2.435010 3.496584 4.104766 4.135693 4.016054 17 H 3.301746 3.150658 4.082622 2.478329 3.777748 18 H 4.993888 3.779016 4.803110 3.548874 3.150181 19 O 3.671257 4.177280 5.189453 3.999756 4.585088 20 O 5.001529 4.585651 5.673794 4.615311 4.177231 21 C 4.800922 5.014558 6.080922 4.974716 5.014342 22 H 5.705264 5.920762 6.996688 5.736815 5.920422 23 H 4.962438 5.419865 6.432830 5.563773 5.419913 11 12 13 14 15 11 H 0.000000 12 H 1.738017 0.000000 13 C 3.235020 3.202513 0.000000 14 H 4.135139 4.105380 1.087145 0.000000 15 C 3.721273 3.690342 1.464620 2.201280 0.000000 16 H 4.782899 4.753696 2.201284 2.501508 1.087145 17 H 3.545585 4.801570 4.191643 4.962303 3.672143 18 H 2.476791 4.081367 3.671554 4.199982 4.191065 19 O 4.612956 5.673441 3.722496 4.081402 3.239699 20 O 3.998594 5.189349 3.239664 3.304063 3.721433 21 C 4.973006 6.080887 3.786941 3.810366 3.786252 22 H 5.734916 6.996365 4.867936 4.862246 4.867345 23 H 5.562467 6.433347 3.699527 3.466244 3.698623 16 17 18 19 20 16 H 0.000000 17 H 4.200655 0.000000 18 H 4.961334 2.789105 0.000000 19 O 3.303825 2.111442 3.294221 0.000000 20 O 4.079598 3.294221 2.111433 2.292392 0.000000 21 C 3.808963 3.210889 3.210877 1.424301 1.424300 22 H 4.860997 3.661885 3.661857 2.071530 2.071530 23 H 3.464376 4.057135 4.057131 2.068677 2.068674 21 22 23 21 C 0.000000 22 H 1.105531 0.000000 23 H 1.091973 1.813334 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8137875 0.8383990 0.7987512 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 622.4415533998 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.96D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000401 0.000000 0.000375 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.521458563 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 1.36D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.11D-02 4.74D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.91D-04 1.96D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.99D-07 9.84D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.60D-10 3.82D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.35D-13 9.23D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.47D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001548943 0.000030101 0.000710430 2 6 0.001544192 -0.000029748 0.000708698 3 6 -0.002211846 0.000000512 -0.001307776 4 6 -0.002212215 0.000000557 -0.001307043 5 1 0.000162119 0.000000144 0.000078422 6 1 0.000161355 -0.000000177 0.000078118 7 6 0.001330585 -0.000004437 0.000582419 8 1 0.000107168 -0.000005475 0.000016317 9 1 0.000079547 0.000007088 0.000063734 10 6 0.001324584 0.000003869 0.000577824 11 1 0.000077583 -0.000007911 0.000063972 12 1 0.000106196 0.000005964 0.000014387 13 6 0.000999689 0.000014569 0.000345356 14 1 0.000080255 0.000000091 0.000027528 15 6 0.000995947 -0.000013417 0.000343539 16 1 0.000079557 0.000000054 0.000027145 17 1 -0.000226290 0.000003730 -0.000136439 18 1 -0.000226356 -0.000003551 -0.000136324 19 8 -0.001676245 -0.000055795 -0.000884910 20 8 -0.001677397 0.000055013 -0.000883418 21 6 -0.000451540 -0.000000945 0.000742547 22 1 -0.000064098 -0.000000122 0.000256088 23 1 0.000148266 -0.000000116 0.000019387 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212215 RMS 0.000699142 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 = 0.000000074 at pt 68 Maximum DWI gradient std dev = 0.007893971 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.90485 # 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 1.511541 1.428648 0.487570 2 6 0 1.510697 -1.428431 0.488573 3 6 0 -1.128402 -0.665426 -1.198553 4 6 0 -1.128444 0.665513 -1.198389 5 1 0 1.483080 2.517024 0.493295 6 1 0 1.481468 -2.516781 0.494953 7 6 0 2.257677 -0.780513 -0.653564 8 1 0 3.293991 -1.148069 -0.639086 9 1 0 1.846200 -1.156077 -1.601003 10 6 0 2.257304 0.779510 -0.654671 11 1 0 1.844216 1.153565 -1.602016 12 1 0 3.293456 1.147552 -0.642266 13 6 0 0.915233 0.733025 1.465351 14 1 0 0.395944 1.251836 2.267288 15 6 0 0.914645 -0.731783 1.465776 16 1 0 0.394716 -1.249718 2.267865 17 1 0 -0.636608 -1.394381 -1.821423 18 1 0 -0.636709 1.394654 -1.821085 19 8 0 -1.888186 -1.146666 -0.139326 20 8 0 -1.888226 1.146446 -0.139026 21 6 0 -2.617628 -0.000178 0.288150 22 1 0 -3.612997 -0.000134 -0.192802 23 1 0 -2.705253 -0.000320 1.376682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857079 0.000000 3 C 3.767951 3.223882 0.000000 4 C 3.224028 3.767692 1.330938 0.000000 5 H 1.088763 3.945554 4.450862 3.620766 0.000000 6 H 3.945551 1.088761 3.620346 4.450398 5.033806 7 C 2.596016 1.510714 3.431588 3.722048 3.576176 8 H 3.329557 2.128463 4.483693 4.812466 4.242003 9 H 3.339901 2.133792 3.041540 3.511238 4.243773 10 C 1.510714 2.596042 3.721109 3.431022 2.221757 11 H 2.133709 3.338937 3.508271 3.039378 2.525820 12 H 2.128559 3.330573 4.811359 4.482726 2.538191 13 C 1.339974 2.445519 3.637100 3.358077 2.109501 14 H 2.107894 3.404457 4.244004 3.831246 2.435080 15 C 2.445534 1.339971 3.358139 3.636540 3.438544 16 H 3.404466 2.107897 3.831102 4.242999 4.303717 17 H 4.232670 3.154070 1.077593 2.207541 5.014987 18 H 3.153732 4.232692 2.207541 1.077590 3.333103 19 O 4.310845 3.467860 1.389541 2.232221 5.018791 20 O 3.468527 4.310051 2.232220 1.389538 3.693781 21 C 4.373940 4.373001 2.206951 2.206946 4.816035 22 H 5.363321 5.362512 2.761767 2.761755 5.725104 23 H 4.540245 4.538994 3.092031 3.092030 4.965836 6 7 8 9 10 6 H 0.000000 7 C 2.221761 0.000000 8 H 2.538633 1.099660 0.000000 9 H 2.525387 1.099092 1.738231 0.000000 10 C 3.576184 1.560023 2.188726 2.193410 0.000000 11 H 4.242677 2.193437 2.885584 2.309643 1.099100 12 H 4.243101 2.188698 2.295623 2.884517 1.099645 13 C 3.438537 2.929634 3.691295 3.719937 2.509543 14 H 4.303720 4.015952 4.754496 4.781732 3.496512 15 C 2.109504 2.509525 3.203908 3.233103 2.929682 16 H 2.435097 3.496502 4.106883 4.133245 4.015995 17 H 3.333411 3.180820 4.111958 2.503938 3.802873 18 H 5.014981 3.804198 4.828349 3.566440 3.180289 19 O 3.692438 4.193649 5.206219 4.010265 4.600089 20 O 5.017569 4.600699 5.689484 4.624383 4.193560 21 C 4.814421 5.026365 6.093000 4.983047 5.026111 22 H 5.723644 5.940211 7.015939 5.755177 5.939832 23 H 4.963734 5.418604 6.432073 5.560405 5.418625 11 12 13 14 15 11 H 0.000000 12 H 1.738233 0.000000 13 C 3.232430 3.204657 0.000000 14 H 4.132634 4.107548 1.087165 0.000000 15 C 3.718869 3.692490 1.464808 2.201412 0.000000 16 H 4.780460 4.755886 2.201416 2.501554 1.087165 17 H 3.562956 4.826722 4.211526 4.978573 3.694740 18 H 2.502220 4.110580 3.694177 4.219190 4.210925 19 O 4.621833 5.689094 3.737296 4.094124 3.256431 20 O 4.008929 5.206062 3.256428 3.319470 3.736204 21 C 4.981155 6.092936 3.795325 3.816561 3.794601 22 H 5.753093 7.015575 4.877690 4.867348 4.877062 23 H 5.558935 6.432594 3.695074 3.460996 3.694135 16 17 18 19 20 16 H 0.000000 17 H 4.219815 0.000000 18 H 4.977555 2.789035 0.000000 19 O 3.319161 2.111222 3.294361 0.000000 20 O 4.092255 3.294360 2.111214 2.293111 0.000000 21 C 3.815080 3.212249 3.212238 1.424519 1.424519 22 H 4.866016 3.668136 3.668110 2.071803 2.071804 23 H 3.459048 4.055931 4.055927 2.068813 2.068810 21 22 23 21 C 0.000000 22 H 1.105475 0.000000 23 H 1.092053 1.813086 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8099771 0.8312502 0.7928784 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 621.3140581200 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.97D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000406 0.000000 0.000375 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 4000738 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.521897278 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.11D-02 4.74D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.91D-04 1.99D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.95D-07 1.00D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.35D-10 3.76D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.12D-13 9.39D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.39D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001389742 0.000023972 0.000630520 2 6 0.001384542 -0.000023656 0.000628488 3 6 -0.002028224 0.000000149 -0.001187186 4 6 -0.002028641 0.000000961 -0.001186474 5 1 0.000141648 0.000000244 0.000067586 6 1 0.000140798 -0.000000282 0.000067222 7 6 0.001227899 -0.000003608 0.000538058 8 1 0.000099641 -0.000004451 0.000020434 9 1 0.000078756 0.000005605 0.000056448 10 6 0.001220696 0.000003060 0.000532617 11 1 0.000076458 -0.000006563 0.000056680 12 1 0.000098511 0.000005075 0.000018173 13 6 0.000952416 0.000011569 0.000338892 14 1 0.000076933 0.000000002 0.000027161 15 6 0.000948147 -0.000010474 0.000336762 16 1 0.000076125 0.000000140 0.000026711 17 1 -0.000209659 0.000003746 -0.000124394 18 1 -0.000209741 -0.000003563 -0.000124285 19 8 -0.001554393 -0.000048948 -0.000817041 20 8 -0.001555542 0.000048189 -0.000815498 21 6 -0.000411405 -0.000000929 0.000664457 22 1 -0.000050838 -0.000000121 0.000235897 23 1 0.000136133 -0.000000115 0.000008772 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028641 RMS 0.000641269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 69 Maximum DWI gradient std dev = 0.008637124 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 7.17045 # 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 1.521752 1.428819 0.492165 2 6 0 1.520865 -1.428600 0.493151 3 6 0 -1.143416 -0.665386 -1.207382 4 6 0 -1.143461 0.665481 -1.207213 5 1 0 1.495349 2.517230 0.499095 6 1 0 1.493654 -2.516985 0.500717 7 6 0 2.266806 -0.780522 -0.649551 8 1 0 3.302979 -1.148505 -0.637030 9 1 0 1.853141 -1.155690 -1.596231 10 6 0 2.266372 0.779514 -0.650703 11 1 0 1.850919 1.153087 -1.597240 12 1 0 3.302352 1.148059 -0.640435 13 6 0 0.922404 0.733114 1.467944 14 1 0 0.402877 1.251859 2.269796 15 6 0 0.921780 -0.731864 1.468351 16 1 0 0.401569 -1.249728 2.270328 17 1 0 -0.654678 -1.394346 -1.832766 18 1 0 -0.654788 1.394635 -1.832418 19 8 0 -1.896796 -1.147021 -0.143890 20 8 0 -1.896843 1.146796 -0.143580 21 6 0 -2.620521 -0.000185 0.292979 22 1 0 -3.622255 -0.000144 -0.174429 23 1 0 -2.693865 -0.000332 1.382647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857419 0.000000 3 C 3.791737 3.251569 0.000000 4 C 3.251757 3.791443 1.330867 0.000000 5 H 1.088753 3.945917 4.472604 3.647434 0.000000 6 H 3.945914 1.088752 3.646938 4.472079 5.034216 7 C 2.596115 1.510696 3.457462 3.745909 3.576270 8 H 3.330233 2.128778 4.508784 4.835957 4.242160 9 H 3.339296 2.133167 3.061202 3.528119 4.243671 10 C 1.510696 2.596141 3.744900 3.456829 2.221748 11 H 2.133071 3.338230 3.524893 3.058789 2.526249 12 H 2.128883 3.331349 4.834755 4.507701 2.537404 13 C 1.339913 2.445687 3.657975 3.380655 2.109503 14 H 2.107882 3.404589 4.261175 3.850271 2.435167 15 C 2.445701 1.339910 3.380681 3.657381 3.438757 16 H 3.404598 2.107885 3.850052 4.260098 4.303904 17 H 4.255868 3.184972 1.077661 2.207513 5.035933 18 H 3.184679 4.255865 2.207513 1.077658 3.364411 19 O 4.327353 3.487909 1.389450 2.232338 5.034562 20 O 3.488624 4.326525 2.232337 1.389447 3.714577 21 C 4.386360 4.385375 2.208034 2.208029 4.829104 22 H 5.380250 5.379389 2.766619 2.766608 5.742880 23 H 4.539478 4.538183 3.091026 3.091025 4.966719 6 7 8 9 10 6 H 0.000000 7 C 2.221752 0.000000 8 H 2.537886 1.099646 0.000000 9 H 2.525776 1.099123 1.738432 0.000000 10 C 3.576279 1.560037 2.189064 2.193125 0.000000 11 H 4.242463 2.193154 2.885795 2.308778 1.099132 12 H 4.243367 2.189033 2.296567 2.884617 1.099630 13 C 3.438750 2.929556 3.693040 3.717931 2.509395 14 H 4.303908 4.015893 4.756257 4.779719 3.496431 15 C 2.109506 2.509377 3.205671 3.230901 2.929604 16 H 2.435183 3.496421 4.108669 4.131124 4.015935 17 H 3.364638 3.211207 4.141651 2.530230 3.828247 18 H 5.035880 3.829647 4.853909 3.584641 3.210607 19 O 3.713148 4.210178 5.223107 4.021368 4.615232 20 O 5.033277 4.615901 5.705265 4.634006 4.210038 21 C 4.827408 5.038180 6.105031 4.991789 5.037875 22 H 5.741327 5.959511 7.035027 5.773800 5.959079 23 H 4.964541 5.417268 6.431139 5.557323 5.417252 11 12 13 14 15 11 H 0.000000 12 H 1.738436 0.000000 13 C 3.230150 3.206492 0.000000 14 H 4.130442 4.109400 1.087185 0.000000 15 C 3.716744 3.694348 1.464978 2.201529 0.000000 16 H 4.778308 4.757780 2.201534 2.501587 1.087185 17 H 3.580908 4.852171 4.231779 4.995181 3.717725 18 H 2.528284 4.140118 3.717194 4.238773 4.231151 19 O 4.631208 5.704830 3.752439 4.107189 3.273538 20 O 4.019811 5.222881 3.273575 3.335286 3.751309 21 C 4.989663 6.104928 3.804022 3.823134 3.803255 22 H 5.771479 7.034608 4.887635 4.872723 4.886962 23 H 5.555643 6.431663 3.690883 3.456129 3.689902 16 17 18 19 20 16 H 0.000000 17 H 4.239334 0.000000 18 H 4.994103 2.788981 0.000000 19 O 3.334888 2.111002 3.294499 0.000000 20 O 4.105238 3.294499 2.110994 2.293817 0.000000 21 C 3.821556 3.213567 3.213556 1.424733 1.424732 22 H 4.871289 3.674288 3.674261 2.072069 2.072069 23 H 3.454081 4.054682 4.054678 2.068945 2.068942 21 22 23 21 C 0.000000 22 H 1.105415 0.000000 23 H 1.092134 1.812841 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8062113 0.8241519 0.7870282 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 620.1937076623 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.98D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000410 0.000000 0.000373 Rot= 1.000000 0.000000 -0.000081 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.522299157 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.11D-02 4.75D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.91D-04 2.02D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.90D-07 1.01D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.11D-10 3.70D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.89D-13 9.49D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.30D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001250987 0.000019304 0.000562669 2 6 0.001245242 -0.000019023 0.000560283 3 6 -0.001859205 -0.000000020 -0.001077714 4 6 -0.001859664 0.000001188 -0.001077011 5 1 0.000124637 0.000000300 0.000058762 6 1 0.000123684 -0.000000345 0.000058326 7 6 0.001130017 -0.000002966 0.000495377 8 1 0.000092273 -0.000003552 0.000022792 9 1 0.000076434 0.000004349 0.000050131 10 6 0.001121447 0.000002425 0.000488996 11 1 0.000073762 -0.000005461 0.000050359 12 1 0.000090965 0.000004322 0.000020159 13 6 0.000901077 0.000009239 0.000328681 14 1 0.000073249 -0.000000056 0.000026523 15 6 0.000896186 -0.000008197 0.000326176 16 1 0.000072313 0.000000196 0.000025992 17 1 -0.000194238 0.000003830 -0.000113356 18 1 -0.000194342 -0.000003642 -0.000113254 19 8 -0.001436650 -0.000042217 -0.000751070 20 8 -0.001437837 0.000041484 -0.000749483 21 6 -0.000375136 -0.000000922 0.000591002 22 1 -0.000039132 -0.000000122 0.000216045 23 1 0.000123932 -0.000000114 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859664 RMS 0.000587691 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 = 0.000000065 at pt 69 Maximum DWI gradient std dev = 0.009369494 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 7.43605 # 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 1.531806 1.428971 0.496657 2 6 0 1.530868 -1.428750 0.497621 3 6 0 -1.158446 -0.665348 -1.216143 4 6 0 -1.158496 0.665454 -1.215968 5 1 0 1.507186 2.517407 0.504631 6 1 0 1.505388 -2.517160 0.506205 7 6 0 2.275976 -0.780533 -0.645523 8 1 0 3.312025 -1.148881 -0.634625 9 1 0 1.860459 -1.155361 -1.591557 10 6 0 2.275462 0.779519 -0.646731 11 1 0 1.857933 1.152645 -1.592565 12 1 0 3.311278 1.148529 -0.638315 13 6 0 0.929795 0.733195 1.470673 14 1 0 0.410067 1.251878 2.272461 15 6 0 0.929127 -0.731937 1.471057 16 1 0 0.408656 -1.249733 2.272936 17 1 0 -0.672911 -1.394316 -1.844114 18 1 0 -0.673033 1.394624 -1.843756 19 8 0 -1.905470 -1.147367 -0.148466 20 8 0 -1.905524 1.147137 -0.148147 21 6 0 -2.623399 -0.000193 0.297654 22 1 0 -3.631265 -0.000156 -0.156229 23 1 0 -2.682550 -0.000344 1.388267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857721 0.000000 3 C 3.815405 3.279052 0.000000 4 C 3.279294 3.815069 1.330802 0.000000 5 H 1.088743 3.946234 4.494062 3.673697 0.000000 6 H 3.946231 1.088742 3.673106 4.493461 5.034567 7 C 2.596203 1.510678 3.483408 3.769865 3.576353 8 H 3.330810 2.129043 4.533992 4.859560 4.242289 9 H 3.338776 2.132613 3.081370 3.545494 4.243587 10 C 1.510678 2.596231 3.768766 3.482687 2.221742 11 H 2.132502 3.337581 3.541940 3.078640 2.526625 12 H 2.129162 3.332053 4.858238 4.532761 2.536711 13 C 1.339861 2.445839 3.679084 3.403467 2.109509 14 H 2.107876 3.404706 4.278592 3.869550 2.435252 15 C 2.445854 1.339858 3.403446 3.678447 3.438948 16 H 3.404716 2.107878 3.869236 4.277424 4.304069 17 H 4.279129 3.215829 1.077723 2.207490 5.056778 18 H 3.215591 4.279096 2.207490 1.077721 3.395426 19 O 4.343796 3.507851 1.389359 2.232453 5.050081 20 O 3.508624 4.342926 2.232453 1.389357 3.735016 21 C 4.398619 4.397579 2.209095 2.209090 4.841785 22 H 5.396848 5.395926 2.771413 2.771402 5.760081 23 H 4.538581 4.537234 3.089996 3.089995 4.967270 6 7 8 9 10 6 H 0.000000 7 C 2.221746 0.000000 8 H 2.537245 1.099634 0.000000 9 H 2.526099 1.099150 1.738621 0.000000 10 C 3.576362 1.560052 2.189369 2.192871 0.000000 11 H 4.242239 2.192903 2.886010 2.308007 1.099161 12 H 4.243635 2.189333 2.297413 2.884693 1.099616 13 C 3.438941 2.929481 3.694524 3.716185 2.509256 14 H 4.304072 4.015836 4.757746 4.777978 3.496356 15 C 2.109511 2.509238 3.207170 3.228974 2.929530 16 H 2.435268 3.496346 4.110186 4.129279 4.015879 17 H 3.395552 3.241804 4.171669 2.557118 3.853854 18 H 5.056668 3.855350 4.879764 3.603417 3.241118 19 O 3.733481 4.226833 5.240095 4.032964 4.630480 20 O 5.048720 4.631225 5.721117 4.644089 4.226627 21 C 4.839990 5.049989 6.117016 5.000852 5.049619 22 H 5.758414 5.978619 7.053914 5.792556 5.978119 23 H 4.965000 5.415901 6.430098 5.554490 5.415837 11 12 13 14 15 11 H 0.000000 12 H 1.738627 0.000000 13 C 3.228127 3.208082 0.000000 14 H 4.128509 4.111000 1.087204 0.000000 15 C 3.714850 3.695977 1.465132 2.201634 0.000000 16 H 4.776392 4.759439 2.201639 2.501612 1.087204 17 H 3.599369 4.877887 4.252386 5.012123 3.741075 18 H 2.554886 4.169938 3.740586 4.258723 4.251725 19 O 4.640978 5.720624 3.767871 4.120555 3.290954 20 O 4.031128 5.239780 3.291043 3.351458 3.766695 21 C 4.998431 6.116862 3.813007 3.830073 3.812187 22 H 5.789931 7.053424 4.897742 4.878369 4.897013 23 H 5.552543 6.430624 3.686992 3.451687 3.685960 16 17 18 19 20 16 H 0.000000 17 H 4.259201 0.000000 18 H 5.010970 2.788940 0.000000 19 O 3.350947 2.110783 3.294636 0.000000 20 O 4.118502 3.294636 2.110776 2.294504 0.000000 21 C 3.828374 3.214833 3.214822 1.424940 1.424939 22 H 4.876806 3.680285 3.680257 2.072323 2.072324 23 H 3.449517 4.053406 4.053402 2.069073 2.069070 21 22 23 21 C 0.000000 22 H 1.105351 0.000000 23 H 1.092216 1.812602 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8024905 0.8171076 0.7812036 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 619.0809822356 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000413 0.000000 0.000369 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.522666961 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.11D-02 4.76D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-04 2.04D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.88D-10 3.61D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.67D-13 9.54D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.22D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001128770 0.000015642 0.000504338 2 6 0.001122359 -0.000015396 0.000501535 3 6 -0.001702750 -0.000000071 -0.000977659 4 6 -0.001703249 0.000001319 -0.000976957 5 1 0.000110391 0.000000317 0.000051537 6 1 0.000109316 -0.000000371 0.000051019 7 6 0.001037303 -0.000002522 0.000454656 8 1 0.000085130 -0.000002781 0.000023822 9 1 0.000072996 0.000003284 0.000044649 10 6 0.001027160 0.000001977 0.000447205 11 1 0.000069882 -0.000004578 0.000044879 12 1 0.000083613 0.000003713 0.000020764 13 6 0.000847258 0.000007414 0.000315705 14 1 0.000069310 -0.000000089 0.000025672 15 6 0.000841634 -0.000006415 0.000312751 16 1 0.000068223 0.000000226 0.000025045 17 1 -0.000179754 0.000003961 -0.000103113 18 1 -0.000179888 -0.000003767 -0.000103016 19 8 -0.001323464 -0.000035803 -0.000687627 20 8 -0.001324727 0.000035100 -0.000685996 21 6 -0.000342458 -0.000000922 0.000522243 22 1 -0.000028934 -0.000000124 0.000196734 23 1 0.000111882 -0.000000114 -0.000008186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703249 RMS 0.000537877 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 = 0.000000057 at pt 46 Maximum DWI gradient std dev = 0.010089445 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 7.70165 # 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 1.541742 1.429107 0.501072 2 6 0 1.540741 -1.428884 0.502007 3 6 0 -1.173498 -0.665312 -1.224841 4 6 0 -1.173553 0.665430 -1.224659 5 1 0 1.518687 2.517561 0.509964 6 1 0 1.516763 -2.517312 0.511476 7 6 0 2.285175 -0.780544 -0.641484 8 1 0 3.321115 -1.149202 -0.631938 9 1 0 1.868082 -1.155088 -1.586967 10 6 0 2.284558 0.779523 -0.642766 11 1 0 1.865169 1.152226 -1.587975 12 1 0 3.320216 1.148973 -0.635992 13 6 0 0.937381 0.733270 1.473526 14 1 0 0.417492 1.251895 2.275273 15 6 0 0.936657 -0.732003 1.473881 16 1 0 0.415950 -1.249734 2.275674 17 1 0 -0.691305 -1.394289 -1.855468 18 1 0 -0.691442 1.394621 -1.855098 19 8 0 -1.914192 -1.147700 -0.153044 20 8 0 -1.914256 1.147466 -0.152713 21 6 0 -2.626275 -0.000202 0.302157 22 1 0 -3.640018 -0.000168 -0.138276 23 1 0 -2.671375 -0.000358 1.393524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857991 0.000000 3 C 3.838997 3.306379 0.000000 4 C 3.306686 3.838609 1.330742 0.000000 5 H 1.088734 3.946514 4.515317 3.699657 0.000000 6 H 3.946511 1.088733 3.698946 4.514621 5.034873 7 C 2.596283 1.510662 3.509417 3.793907 3.576427 8 H 3.331300 2.129270 4.559302 4.883262 4.242386 9 H 3.338333 2.132118 3.101971 3.563298 4.243530 10 C 1.510662 2.596311 3.792692 3.508582 2.221738 11 H 2.131991 3.336976 3.559327 3.098838 2.526961 12 H 2.129404 3.332704 4.881786 4.557883 2.536090 13 C 1.339816 2.445977 3.700409 3.426492 2.109517 14 H 2.107873 3.404810 4.296246 3.889073 2.435335 15 C 2.445993 1.339813 3.426413 3.699720 3.439122 16 H 3.404821 2.107876 3.888637 4.294962 4.304215 17 H 4.302481 3.246677 1.077779 2.207470 5.077588 18 H 3.246512 4.302414 2.207470 1.077777 3.426250 19 O 4.360193 3.527707 1.389272 2.232565 5.065410 20 O 3.528552 4.359271 2.232565 1.389269 3.755183 21 C 4.410766 4.409659 2.210126 2.210121 4.854176 22 H 5.413153 5.412158 2.776105 2.776094 5.776800 23 H 4.537642 4.536233 3.088954 3.088952 4.967617 6 7 8 9 10 6 H 0.000000 7 C 2.221742 0.000000 8 H 2.536692 1.099624 0.000000 9 H 2.526369 1.099176 1.738799 0.000000 10 C 3.576437 1.560067 2.189646 2.192644 0.000000 11 H 4.242003 2.192681 2.886236 2.307316 1.099188 12 H 4.243909 2.189606 2.298179 2.884743 1.099603 13 C 3.439114 2.929411 3.695791 3.714663 2.509127 14 H 4.304218 4.015783 4.759010 4.776471 3.496287 15 C 2.109520 2.509109 3.208453 3.227281 2.929461 16 H 2.435351 3.496277 4.111484 4.127667 4.015827 17 H 3.426247 3.272595 4.201977 2.584526 3.879674 18 H 5.077406 3.881295 4.905892 3.622716 3.271800 19 O 3.753515 4.243591 5.257166 4.044971 4.645807 20 O 5.063954 4.646649 5.737026 4.654559 4.243298 21 C 4.852259 5.061792 6.128963 5.010169 5.061337 22 H 5.774996 5.997509 7.072578 5.811343 5.996918 23 H 4.965235 5.414549 6.429019 5.551882 5.414422 11 12 13 14 15 11 H 0.000000 12 H 1.738805 0.000000 13 C 3.226314 3.209482 0.000000 14 H 4.126788 4.112403 1.087223 0.000000 15 C 3.713141 3.697429 1.465273 2.201729 0.000000 16 H 4.774665 4.760919 2.201735 2.501629 1.087222 17 H 3.618266 4.903836 4.273328 5.029388 3.764764 18 H 2.581931 4.199996 3.764332 4.279027 4.272627 19 O 4.651049 5.736460 3.783550 4.134191 3.308630 20 O 4.042778 5.256735 3.308783 3.367948 3.782317 21 C 5.007370 6.128742 3.822268 3.837376 3.821382 22 H 5.808332 7.071994 4.907996 4.884288 4.907198 23 H 5.549596 6.429546 3.683440 3.447713 3.682344 16 17 18 19 20 16 H 0.000000 17 H 4.279397 0.000000 18 H 5.028141 2.788910 0.000000 19 O 3.367290 2.110570 3.294769 0.000000 20 O 4.132008 3.294769 2.110563 2.295167 0.000000 21 C 3.835523 3.216043 3.216031 1.425140 1.425138 22 H 4.882566 3.686086 3.686057 2.072564 2.072565 23 H 3.445389 4.052119 4.052116 2.069201 2.069197 21 22 23 21 C 0.000000 22 H 1.105286 0.000000 23 H 1.092298 1.812369 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7988163 0.8101189 0.7754059 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.9761389933 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000414 0.000000 0.000363 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.523003068 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.11D-02 4.78D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-04 2.06D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.82D-07 1.04D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.69D-10 3.51D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.46D-13 9.53D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.14D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001019621 0.000012677 0.000453253 2 6 0.001012375 -0.000012471 0.000449944 3 6 -0.001557117 -0.000000081 -0.000885588 4 6 -0.001557669 0.000001438 -0.000884884 5 1 0.000098251 0.000000309 0.000045512 6 1 0.000097024 -0.000000374 0.000044896 7 6 0.000949826 -0.000002247 0.000416095 8 1 0.000078266 -0.000002125 0.000023950 9 1 0.000068911 0.000002376 0.000039852 10 6 0.000937814 0.000001685 0.000407376 11 1 0.000065257 -0.000003890 0.000040092 12 1 0.000076496 0.000003245 0.000020384 13 6 0.000792475 0.000005963 0.000300937 14 1 0.000065229 -0.000000104 0.000024670 15 6 0.000785964 -0.000005002 0.000297437 16 1 0.000063961 0.000000238 0.000023929 17 1 -0.000165927 0.000004096 -0.000093448 18 1 -0.000166090 -0.000003894 -0.000093355 19 8 -0.001215103 -0.000029844 -0.000627097 20 8 -0.001216486 0.000029177 -0.000625414 21 6 -0.000313086 -0.000000931 0.000458121 22 1 -0.000020147 -0.000000128 0.000178112 23 1 0.000100155 -0.000000114 -0.000014775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001557669 RMS 0.000491372 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 = 0.000000051 at pt 46 Maximum DWI gradient std dev = 0.010805927 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 7.96726 # 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 1.551586 1.429228 0.505429 2 6 0 1.550507 -1.429004 0.506327 3 6 0 -1.188573 -0.665277 -1.233479 4 6 0 -1.188635 0.665409 -1.233289 5 1 0 1.529926 2.517695 0.515138 6 1 0 1.527841 -2.517444 0.516569 7 6 0 2.294399 -0.780555 -0.637438 8 1 0 3.330248 -1.149471 -0.629014 9 1 0 1.875964 -1.154871 -1.582446 10 6 0 2.293648 0.779527 -0.638814 11 1 0 1.872551 1.151821 -1.583455 12 1 0 3.329149 1.149402 -0.633536 13 6 0 0.945145 0.733339 1.476496 14 1 0 0.425141 1.251910 2.278227 15 6 0 0.944350 -0.732063 1.476812 16 1 0 0.423431 -1.249732 2.278531 17 1 0 -0.709846 -1.394264 -1.866815 18 1 0 -0.710003 1.394622 -1.866435 19 8 0 -1.922954 -1.148021 -0.157615 20 8 0 -1.923029 1.147781 -0.157271 21 6 0 -2.629161 -0.000211 0.306470 22 1 0 -3.648517 -0.000183 -0.120638 23 1 0 -2.660402 -0.000373 1.398404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858233 0.000000 3 C 3.862542 3.333581 0.000000 4 C 3.333972 3.862088 1.330686 0.000000 5 H 1.088726 3.946763 4.536432 3.725391 0.000000 6 H 3.946759 1.088724 3.724527 4.535615 5.035140 7 C 2.596355 1.510649 3.535484 3.818033 3.576494 8 H 3.331709 2.129464 4.584710 4.907060 4.242446 9 H 3.337965 2.131676 3.122958 3.581493 4.243506 10 C 1.510649 2.596385 3.816667 3.534503 2.221735 11 H 2.131527 3.336399 3.576983 3.119306 2.527270 12 H 2.129618 3.333322 4.905386 4.583047 2.535524 13 C 1.339778 2.446103 3.721941 3.449720 2.109527 14 H 2.107874 3.404905 4.314135 3.908836 2.435415 15 C 2.446120 1.339774 3.449565 3.721183 3.439280 16 H 3.404916 2.107877 3.908243 4.312703 4.304346 17 H 4.325937 3.277530 1.077830 2.207453 5.098403 18 H 3.277457 4.325826 2.207453 1.077828 3.456945 19 O 4.376559 3.547492 1.389187 2.232673 5.080596 20 O 3.548427 4.375573 2.232673 1.389185 3.775143 21 C 4.422842 4.421653 2.211119 2.211114 4.866354 22 H 5.429203 5.428118 2.780663 2.780652 5.793116 23 H 4.536740 4.535255 3.087909 3.087908 4.967864 6 7 8 9 10 6 H 0.000000 7 C 2.221739 0.000000 8 H 2.536214 1.099615 0.000000 9 H 2.526590 1.099199 1.738966 0.000000 10 C 3.576505 1.560083 2.189902 2.192441 0.000000 11 H 4.241749 2.192483 2.886483 2.306695 1.099214 12 H 4.244198 2.189854 2.298878 2.884762 1.099590 13 C 3.439271 2.929348 3.696872 3.713339 2.509010 14 H 4.304349 4.015737 4.760077 4.775173 3.496226 15 C 2.109530 2.508992 3.209556 3.225792 2.929400 16 H 2.435432 3.496216 4.112598 4.126256 4.015783 17 H 3.456776 3.303558 4.232544 2.612391 3.905679 18 H 5.098129 3.907462 4.932266 3.642498 3.302622 19 O 3.773305 4.260437 5.274310 4.057335 4.661193 20 O 5.079020 4.662161 5.752985 4.665370 4.260031 21 C 4.864285 5.073592 6.140886 5.019700 5.073026 22 H 5.791141 6.016170 7.091013 5.830100 6.015461 23 H 4.965346 5.413260 6.427965 5.549499 5.413050 11 12 13 14 15 11 H 0.000000 12 H 1.738974 0.000000 13 C 3.224672 3.210735 0.000000 14 H 4.125239 4.113652 1.087241 0.000000 15 C 3.711578 3.698750 1.465402 2.201816 0.000000 16 H 4.773085 4.762266 2.201821 2.501643 1.087240 17 H 3.637529 4.929980 4.294581 5.046961 3.788762 18 H 2.609332 4.230239 3.788403 4.299668 4.293830 19 O 4.661346 5.752325 3.799451 4.148077 3.326530 20 O 4.054682 5.273728 3.326767 3.384730 3.798145 21 C 5.016413 6.140576 3.831803 3.845048 3.830833 22 H 5.826588 7.090305 4.918396 4.890499 4.917511 23 H 5.546773 6.428490 3.680271 3.444253 3.679096 16 17 18 19 20 16 H 0.000000 17 H 4.299896 0.000000 18 H 5.045595 2.788887 0.000000 19 O 3.383885 2.110363 3.294897 0.000000 20 O 4.145730 3.294898 2.110357 2.295802 0.000000 21 C 3.842999 3.217192 3.217179 1.425331 1.425329 22 H 4.888573 3.691664 3.691633 2.072792 2.072793 23 H 3.441736 4.050834 4.050832 2.069328 2.069324 21 22 23 21 C 0.000000 22 H 1.105218 0.000000 23 H 1.092381 1.812142 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7951909 0.8031861 0.7696352 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 616.8792508784 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000414 0.000000 0.000357 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.523309571 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.12D-02 4.80D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.89D-04 2.08D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.78D-07 1.06D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.62D-10 3.38D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.26D-13 9.47D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.10D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000920954 0.000010222 0.000407687 2 6 0.000912623 -0.000010065 0.000403742 3 6 -0.001421048 -0.000000110 -0.000800464 4 6 -0.001421685 0.000001615 -0.000799758 5 1 0.000087679 0.000000285 0.000040356 6 1 0.000086260 -0.000000365 0.000039619 7 6 0.000867593 -0.000002099 0.000379826 8 1 0.000071740 -0.000001551 0.000023558 9 1 0.000064619 0.000001598 0.000035617 10 6 0.000853269 0.000001501 0.000369537 11 1 0.000060275 -0.000003391 0.000035878 12 1 0.000069647 0.000002901 0.000019354 13 6 0.000738108 0.000004795 0.000285234 14 1 0.000061128 -0.000000106 0.000023578 15 6 0.000730485 -0.000003863 0.000281050 16 1 0.000059636 0.000000239 0.000022697 17 1 -0.000152641 0.000004181 -0.000084249 18 1 -0.000152828 -0.000003967 -0.000084155 19 8 -0.001111845 -0.000024419 -0.000569736 20 8 -0.001113397 0.000023796 -0.000567987 21 6 -0.000286792 -0.000000949 0.000398580 22 1 -0.000012673 -0.000000135 0.000160295 23 1 0.000088895 -0.000000115 -0.000020259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421685 RMS 0.000447864 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 = 0.000000047 at pt 46 Maximum DWI gradient std dev = 0.011527750 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 8.23286 # 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 1.561360 1.429337 0.509740 2 6 0 1.560180 -1.429111 0.510590 3 6 0 -1.203674 -0.665242 -1.242058 4 6 0 -1.203743 0.665392 -1.241860 5 1 0 1.540953 2.517813 0.520185 6 1 0 1.538662 -2.517560 0.521508 7 6 0 2.303648 -0.780569 -0.633383 8 1 0 3.339424 -1.149684 -0.625871 9 1 0 1.884088 -1.154715 -1.577985 10 6 0 2.302720 0.779531 -0.634883 11 1 0 1.880019 1.151419 -1.578997 12 1 0 3.338063 1.149830 -0.631004 13 6 0 0.953080 0.733403 1.479580 14 1 0 0.433012 1.251925 2.281324 15 6 0 0.952192 -0.732117 1.479845 16 1 0 0.431082 -1.249728 2.281501 17 1 0 -0.728512 -1.394240 -1.878140 18 1 0 -0.728695 1.394631 -1.877749 19 8 0 -1.931748 -1.148326 -0.162174 20 8 0 -1.931837 1.148082 -0.161814 21 6 0 -2.632073 -0.000222 0.310577 22 1 0 -3.656769 -0.000200 -0.103375 23 1 0 -2.649689 -0.000391 1.402897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858448 0.000000 3 C 3.886061 3.360678 0.000000 4 C 3.361177 3.885524 1.330635 0.000000 5 H 1.088717 3.946983 4.557446 3.750950 0.000000 6 H 3.946979 1.088716 3.749887 4.556472 5.035373 7 C 2.596421 1.510638 3.561613 3.842244 3.576554 8 H 3.332038 2.129632 4.610218 4.930955 4.242461 9 H 3.337675 2.131280 3.144313 3.600066 4.243526 10 C 1.510638 2.596454 3.840680 3.560440 2.221733 11 H 2.131104 3.335836 3.594850 3.139980 2.527561 12 H 2.129811 3.333923 4.929021 4.608235 2.534998 13 C 1.339745 2.446218 3.743676 3.473147 2.109538 14 H 2.107879 3.404991 4.332262 3.928844 2.435491 15 C 2.446236 1.339741 3.472893 3.742829 3.439423 16 H 3.405003 2.107882 3.928042 4.330636 4.304464 17 H 4.349491 3.308377 1.077876 2.207438 5.119238 18 H 3.308423 4.349325 2.207438 1.077874 3.487539 19 O 4.392905 3.567214 1.389105 2.232776 5.095669 20 O 3.568265 4.391837 2.232777 1.389103 3.794939 21 C 4.434882 4.433589 2.212070 2.212064 4.878379 22 H 5.445030 5.443831 2.785059 2.785048 5.809090 23 H 4.535943 4.534363 3.086871 3.086870 4.968099 6 7 8 9 10 6 H 0.000000 7 C 2.221737 0.000000 8 H 2.535805 1.099607 0.000000 9 H 2.526765 1.099222 1.739124 0.000000 10 C 3.576567 1.560100 2.190139 2.192259 0.000000 11 H 4.241468 2.192309 2.886761 2.306137 1.099239 12 H 4.244512 2.190082 2.299521 2.884743 1.099578 13 C 3.439414 2.929293 3.697781 3.712206 2.508906 14 H 4.304466 4.015698 4.760960 4.774077 3.496174 15 C 2.109541 2.508887 3.210495 3.224491 2.929348 16 H 2.435509 3.496164 4.113547 4.125032 4.015746 17 H 3.487153 3.334667 4.263343 2.640671 3.931836 18 H 5.118845 3.933833 4.958864 3.662739 3.333548 19 O 3.792884 4.277366 5.291529 4.070033 4.676623 20 O 5.093940 4.677756 5.768993 4.676505 4.276809 21 C 4.876117 5.085405 6.152802 5.029437 5.084692 22 H 5.806900 6.034604 7.109222 5.848801 6.033737 23 H 4.965408 5.412085 6.426994 5.547365 5.411763 11 12 13 14 15 11 H 0.000000 12 H 1.739133 0.000000 13 C 3.223173 3.211872 0.000000 14 H 4.123835 4.114779 1.087258 0.000000 15 C 3.710133 3.699972 1.465521 2.201895 0.000000 16 H 4.771621 4.763518 2.201901 2.501653 1.087257 17 H 3.657089 4.956276 4.316121 5.064827 3.813035 18 H 2.637005 4.260613 3.812774 4.320627 4.315307 19 O 4.671808 5.768209 3.815559 4.162208 3.344632 20 O 4.066776 5.290746 3.344979 3.401797 3.814160 21 C 5.025509 6.152375 3.841626 3.853110 3.840549 22 H 5.844630 7.108349 4.928958 4.897031 4.927962 23 H 5.544061 6.427514 3.677537 3.441362 3.676261 16 17 18 19 20 16 H 0.000000 17 H 4.320666 0.000000 18 H 5.063306 2.788871 0.000000 19 O 3.400705 2.110164 3.295021 0.000000 20 O 4.159648 3.295021 2.110158 2.296408 0.000000 21 C 3.850808 3.218278 3.218265 1.425514 1.425512 22 H 4.894842 3.697002 3.696967 2.073004 2.073006 23 H 3.438595 4.049561 4.049560 2.069454 2.069450 21 22 23 21 C 0.000000 22 H 1.105151 0.000000 23 H 1.092462 1.811923 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7916167 0.7963084 0.7638907 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 615.7902624740 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000414 0.000000 0.000350 Rot= 1.000000 0.000001 -0.000069 -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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.523588401 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.12D-02 4.83D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.89D-04 2.09D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.74D-07 1.07D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.56D-10 3.23D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.08D-13 9.35D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.03D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000831251 0.000008174 0.000366619 2 6 0.000821468 -0.000008079 0.000361838 3 6 -0.001293924 -0.000000191 -0.000721696 4 6 -0.001294682 0.000001893 -0.000720987 5 1 0.000078311 0.000000251 0.000035842 6 1 0.000076638 -0.000000349 0.000034948 7 6 0.000790696 -0.000002026 0.000345982 8 1 0.000065607 -0.000001021 0.000022942 9 1 0.000060465 0.000000919 0.000031847 10 6 0.000773390 0.000001365 0.000333653 11 1 0.000055206 -0.000003075 0.000032141 12 1 0.000063093 0.000002665 0.000017903 13 6 0.000685253 0.000003841 0.000269213 14 1 0.000057121 -0.000000105 0.000022446 15 6 0.000676179 -0.000002930 0.000264144 16 1 0.000055338 0.000000237 0.000021384 17 1 -0.000139904 0.000004195 -0.000075523 18 1 -0.000140109 -0.000003963 -0.000075423 19 8 -0.001014032 -0.000019557 -0.000515750 20 8 -0.001015814 0.000018994 -0.000513911 21 6 -0.000263362 -0.000000978 0.000343695 22 1 -0.000006422 -0.000000144 0.000143402 23 1 0.000078232 -0.000000118 -0.000024708 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294682 RMS 0.000407216 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 = 0.000000045 at pt 69 Maximum DWI gradient std dev = 0.012261644 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 8.49847 # 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 1.571078 1.429433 0.514015 2 6 0 1.569767 -1.429207 0.514798 3 6 0 -1.218800 -0.665207 -1.250579 4 6 0 -1.218880 0.665380 -1.250371 5 1 0 1.551805 2.517915 0.525125 6 1 0 1.549242 -2.517662 0.526302 7 6 0 2.312928 -0.780583 -0.629317 8 1 0 3.348655 -1.149835 -0.622499 9 1 0 1.892467 -1.154629 -1.573581 10 6 0 2.311762 0.779534 -0.630982 11 1 0 1.887518 1.151002 -1.574596 12 1 0 3.346940 1.150270 -0.628451 13 6 0 0.961188 0.733463 1.482778 14 1 0 0.441113 1.251940 2.284570 15 6 0 0.960177 -0.732167 1.482975 16 1 0 0.438892 -1.249722 2.284574 17 1 0 -0.747281 -1.394216 -1.889424 18 1 0 -0.747498 1.394647 -1.889020 19 8 0 -1.940569 -1.148616 -0.166715 20 8 0 -1.940676 1.148366 -0.166338 21 6 0 -2.635028 -0.000234 0.314464 22 1 0 -3.664786 -0.000220 -0.086543 23 1 0 -2.639291 -0.000410 1.406997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858641 0.000000 3 C 3.909569 3.387677 0.000000 4 C 3.388319 3.908922 1.330587 0.000000 5 H 1.088710 3.947177 4.578389 3.776370 0.000000 6 H 3.947174 1.088708 3.775043 4.577207 5.035578 7 C 2.596482 1.510629 3.587810 3.866548 3.576610 8 H 3.332276 2.129774 4.635837 4.954957 4.242417 9 H 3.337473 2.130929 3.166045 3.619030 4.243607 10 C 1.510629 2.596518 3.864718 3.586379 2.221731 11 H 2.130717 3.335269 3.612868 3.160801 2.527842 12 H 2.129988 3.334527 4.952675 4.633425 2.534502 13 C 1.339717 2.446323 3.765616 3.496776 2.109549 14 H 2.107887 3.405070 4.350637 3.949107 2.435565 15 C 2.446343 1.339713 3.496390 3.764653 3.439555 16 H 3.405084 2.107890 3.948026 4.348754 4.304570 17 H 4.373135 3.339195 1.077918 2.207426 5.140099 18 H 3.339399 4.372895 2.207426 1.077916 3.518042 19 O 4.409240 3.586872 1.389027 2.232874 5.110652 20 O 3.588077 4.408065 2.232875 1.389026 3.814604 21 C 4.446920 4.445492 2.212974 2.212968 4.890299 22 H 5.460664 5.459319 2.789272 2.789261 5.824771 23 H 4.535314 4.533613 3.085848 3.085847 4.968395 6 7 8 9 10 6 H 0.000000 7 C 2.221736 0.000000 8 H 2.535464 1.099601 0.000000 9 H 2.526890 1.099242 1.739271 0.000000 10 C 3.576624 1.560118 2.190361 2.192096 0.000000 11 H 4.241144 2.192157 2.887085 2.305637 1.099263 12 H 4.244867 2.190292 2.300113 2.884670 1.099566 13 C 3.439544 2.929246 3.698513 3.711267 2.508816 14 H 4.304573 4.015666 4.761656 4.773188 3.496132 15 C 2.109552 2.508795 3.211276 3.223379 2.929306 16 H 2.435584 3.496121 4.114337 4.123989 4.015718 17 H 3.517369 3.365902 4.294358 2.669350 3.958107 18 H 5.139548 3.960390 4.985672 3.683438 3.364535 19 O 3.812262 4.294378 5.308825 4.083071 4.692081 20 O 5.108722 4.693436 5.785052 4.687974 4.293618 21 C 4.887785 5.097248 6.164734 5.039400 5.096336 22 H 5.822301 6.052821 7.127217 5.867453 6.051740 23 H 4.965480 5.411073 6.426159 5.545529 5.410600 11 12 13 14 15 11 H 0.000000 12 H 1.739283 0.000000 13 C 3.221796 3.212916 0.000000 14 H 4.122553 4.115806 1.087274 0.000000 15 C 3.708777 3.701125 1.465630 2.201968 0.000000 16 H 4.770240 4.764706 2.201974 2.501662 1.087273 17 H 3.676877 4.982682 4.337930 5.082977 3.837551 18 H 2.664871 4.291058 3.837420 4.341891 4.337031 19 O 4.682374 5.784102 3.831871 4.176586 3.362920 20 O 4.079003 5.307771 3.363412 3.419151 3.830350 21 C 5.034612 6.164146 3.851758 3.861593 3.850538 22 H 5.862397 7.126121 4.939706 4.903926 4.938564 23 H 5.541448 6.426669 3.675290 3.439099 3.673882 16 17 18 19 20 16 H 0.000000 17 H 4.341676 0.000000 18 H 5.081249 2.788863 0.000000 19 O 3.417730 2.109972 3.295138 0.000000 20 O 4.173744 3.295139 2.109967 2.296982 0.000000 21 C 3.858956 3.219301 3.219286 1.425688 1.425685 22 H 4.901390 3.702086 3.702046 2.073202 2.073204 23 H 3.436005 4.048307 4.048307 2.069579 2.069573 21 22 23 21 C 0.000000 22 H 1.105083 0.000000 23 H 1.092541 1.811712 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7880962 0.7894848 0.7581713 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 614.7090696390 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000414 0.000000 0.000343 Rot= 1.000000 0.000001 -0.000066 -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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.523841450 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.13D-02 4.85D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.89D-04 2.10D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.71D-07 1.08D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.51D-10 3.07D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.92D-13 9.17D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.98D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000749884 0.000006458 0.000329648 2 6 0.000738099 -0.000006443 0.000323728 3 6 -0.001175658 -0.000000355 -0.000649077 4 6 -0.001176585 0.000002320 -0.000648364 5 1 0.000069965 0.000000208 0.000031853 6 1 0.000067945 -0.000000332 0.000030749 7 6 0.000719439 -0.000001990 0.000314772 8 1 0.000059927 -0.000000490 0.000022314 9 1 0.000056640 0.000000295 0.000028464 10 6 0.000698115 0.000001228 0.000299688 11 1 0.000050143 -0.000002939 0.000028810 12 1 0.000056841 0.000002533 0.000016137 13 6 0.000634738 0.000003064 0.000253288 14 1 0.000053294 -0.000000103 0.000021311 15 6 0.000623701 -0.000002169 0.000247029 16 1 0.000051119 0.000000236 0.000020009 17 1 -0.000127845 0.000004170 -0.000067391 18 1 -0.000128073 -0.000003912 -0.000067282 19 8 -0.000922032 -0.000015256 -0.000465365 20 8 -0.000924118 0.000014775 -0.000463397 21 6 -0.000242518 -0.000001020 0.000293681 22 1 -0.000001307 -0.000000156 0.000127568 23 1 0.000068286 -0.000000121 -0.000028174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176585 RMS 0.000369431 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 = 0.000000047 at pt 35 Maximum DWI gradient std dev = 0.013003365 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 8.76408 # 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 1.580758 1.429518 0.518263 2 6 0 1.579269 -1.429294 0.518954 3 6 0 -1.233952 -0.665171 -1.259043 4 6 0 -1.234048 0.665372 -1.258824 5 1 0 1.562514 2.518005 0.529977 6 1 0 1.559585 -2.517751 0.530953 7 6 0 2.322250 -0.780600 -0.625231 8 1 0 3.357956 -1.149905 -0.618869 9 1 0 1.901134 -1.154631 -1.569231 10 6 0 2.320755 0.779535 -0.627123 11 1 0 1.894975 1.150552 -1.570250 12 1 0 3.355755 1.150742 -0.625944 13 6 0 0.969474 0.733519 1.486094 14 1 0 0.449462 1.251956 2.287974 15 6 0 0.968296 -0.732212 1.486195 16 1 0 0.446843 -1.249713 2.287742 17 1 0 -0.766138 -1.394192 -1.900656 18 1 0 -0.766398 1.394673 -1.900237 19 8 0 -1.949409 -1.148889 -0.171233 20 8 0 -1.949539 1.148634 -0.170836 21 6 0 -2.638042 -0.000248 0.318119 22 1 0 -3.672584 -0.000244 -0.070189 23 1 0 -2.629255 -0.000433 1.410701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858812 0.000000 3 C 3.933082 3.414582 0.000000 4 C 3.415419 3.932286 1.330543 0.000000 5 H 1.088703 3.947349 4.599286 3.801686 0.000000 6 H 3.947346 1.088701 3.799999 4.597822 5.035757 7 C 2.596538 1.510623 3.614086 3.890955 3.576660 8 H 3.332405 2.129889 4.661589 4.979083 4.242289 9 H 3.337379 2.130622 3.188190 3.638424 4.243771 10 C 1.510623 2.596578 3.888759 3.612299 2.221730 11 H 2.130362 3.334674 3.630962 3.181693 2.528124 12 H 2.130150 3.335157 4.976320 4.658584 2.534023 13 C 1.339694 2.446419 3.787770 3.520615 2.109561 14 H 2.107898 3.405142 4.369278 3.969642 2.435635 15 C 2.446442 1.339689 3.520046 3.786647 3.439674 16 H 3.405157 2.107901 3.968179 4.367045 4.304667 17 H 4.396865 3.369967 1.077956 2.207418 5.160996 18 H 3.370386 4.396524 2.207418 1.077954 3.548471 19 O 4.425569 3.606460 1.388953 2.232966 5.125564 20 O 3.607873 4.424253 2.232969 1.388952 3.834167 21 C 4.458986 4.457378 2.213827 2.213820 4.902158 22 H 5.476139 5.474599 2.793283 2.793270 5.840208 23 H 4.534911 4.533049 3.084847 3.084845 4.968816 6 7 8 9 10 6 H 0.000000 7 C 2.221736 0.000000 8 H 2.535198 1.099596 0.000000 9 H 2.526959 1.099260 1.739407 0.000000 10 C 3.576677 1.560137 2.190569 2.191951 0.000000 11 H 4.240753 2.192025 2.887480 2.305191 1.099287 12 H 4.245288 2.190483 2.300658 2.884520 1.099554 13 C 3.439663 2.929207 3.699054 3.710540 2.508738 14 H 4.304670 4.015642 4.762143 4.772529 3.496099 15 C 2.109564 2.508716 3.211890 3.222461 2.929273 16 H 2.435656 3.496087 4.114964 4.123135 4.015698 17 H 3.547407 3.397255 4.325598 2.698439 3.984456 18 H 5.160227 3.987130 5.012691 3.704625 3.395546 19 O 3.831435 4.311476 5.326209 4.096476 4.707543 20 O 5.123363 4.709204 5.801165 4.699811 4.310435 21 C 4.899305 5.109144 6.176702 5.049634 5.107956 22 H 5.837363 6.070837 7.145016 5.886091 6.069460 23 H 4.965604 5.410275 6.425506 5.544059 5.409592 11 12 13 14 15 11 H 0.000000 12 H 1.739423 0.000000 13 C 3.220514 3.213894 0.000000 14 H 4.121369 4.116758 1.087290 0.000000 15 C 3.707478 3.702244 1.465731 2.202035 0.000000 16 H 4.768906 4.765870 2.202043 2.501670 1.087289 17 H 3.696811 5.009149 4.359997 5.101411 3.862284 18 H 2.692841 4.321512 3.862333 4.363461 4.358983 19 O 4.692970 5.799985 3.848385 4.191221 3.381374 20 O 4.091290 5.324779 3.382067 3.436805 3.846700 21 C 5.043661 6.175891 3.862221 3.870532 3.860809 22 H 5.879816 7.143611 4.950669 4.911231 4.949331 23 H 5.538908 6.425999 3.673584 3.437526 3.671998 16 17 18 19 20 16 H 0.000000 17 H 4.362897 0.000000 18 H 5.099402 2.788865 0.000000 19 O 3.434931 2.109788 3.295250 0.000000 20 O 4.187998 3.295251 2.109783 2.297523 0.000000 21 C 3.867440 3.220258 3.220242 1.425853 1.425848 22 H 4.908227 3.706903 3.706857 2.073385 2.073387 23 H 3.433989 4.047080 4.047082 2.069700 2.069693 21 22 23 21 C 0.000000 22 H 1.105016 0.000000 23 H 1.092618 1.811510 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7846313 0.7827150 0.7524766 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 613.6356143375 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000413 0.000000 0.000335 Rot= 1.000000 0.000001 -0.000062 -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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.524070652 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.13D-02 4.88D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.89D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.68D-07 1.09D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.48D-10 3.05D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.78D-13 8.92D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.93D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000676794 0.000005059 0.000296749 2 6 0.000662189 -0.000005150 0.000289227 3 6 -0.001066531 -0.000000566 -0.000582721 4 6 -0.001067691 0.000002881 -0.000582004 5 1 0.000062586 0.000000158 0.000028359 6 1 0.000060080 -0.000000314 0.000026961 7 6 0.000654241 -0.000001968 0.000286471 8 1 0.000054755 0.000000083 0.000021818 9 1 0.000053209 -0.000000321 0.000025417 10 6 0.000627345 0.000001055 0.000267566 11 1 0.000045009 -0.000002989 0.000025839 12 1 0.000050875 0.000002511 0.000014056 13 6 0.000587152 0.000002427 0.000237808 14 1 0.000049721 -0.000000104 0.000020212 15 6 0.000573382 -0.000001538 0.000229899 16 1 0.000047000 0.000000239 0.000018578 17 1 -0.000116635 0.000004158 -0.000059976 18 1 -0.000116903 -0.000003865 -0.000059857 19 8 -0.000836096 -0.000011495 -0.000418814 20 8 -0.000838596 0.000011123 -0.000416670 21 6 -0.000223835 -0.000001083 0.000248842 22 1 0.000002775 -0.000000174 0.000112937 23 1 0.000059173 -0.000000126 -0.000030696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067691 RMS 0.000334588 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 = 0.000000050 at pt 37 Maximum DWI gradient std dev = 0.013744500 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.02968 # 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 1.590420 1.429592 0.522496 2 6 0 1.588684 -1.429371 0.523057 3 6 0 -1.249133 -0.665133 -1.267453 4 6 0 -1.249249 0.665372 -1.267222 5 1 0 1.573127 2.518082 0.534767 6 1 0 1.569686 -2.517830 0.535458 7 6 0 2.331628 -0.780620 -0.621114 8 1 0 3.367352 -1.149867 -0.614928 9 1 0 1.910148 -1.154750 -1.564930 10 6 0 2.329669 0.779534 -0.623325 11 1 0 1.902281 1.150033 -1.565955 12 1 0 3.364463 1.151273 -0.623584 13 6 0 0.977945 0.733571 1.489532 14 1 0 0.458081 1.251973 2.291551 15 6 0 0.976533 -0.732253 1.489499 16 1 0 0.454906 -1.249702 2.290985 17 1 0 -0.785077 -1.394165 -1.911834 18 1 0 -0.785396 1.394711 -1.911400 19 8 0 -1.958258 -1.149144 -0.175724 20 8 0 -1.958419 1.148886 -0.175302 21 6 0 -2.641123 -0.000265 0.321535 22 1 0 -3.680174 -0.000274 -0.054350 23 1 0 -2.619615 -0.000461 1.414014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858964 0.000000 3 C 3.956621 3.441393 0.000000 4 C 3.442505 3.955617 1.330505 0.000000 5 H 1.088697 3.947502 4.620174 3.826944 0.000000 6 H 3.947498 1.088695 3.824750 4.618314 5.035913 7 C 2.596589 1.510619 3.640458 3.915485 3.576706 8 H 3.332392 2.129975 4.687504 5.003358 4.242039 9 H 3.337424 2.130362 3.210806 3.658314 4.244056 10 C 1.510619 2.596635 3.912772 3.638171 2.221730 11 H 2.130033 3.334013 3.649019 3.202542 2.528425 12 H 2.130303 3.335851 4.999917 4.683664 2.533541 13 C 1.339675 2.446507 3.810147 3.544677 2.109572 14 H 2.107912 3.405208 4.388210 3.990481 2.435702 15 C 2.446533 1.339669 3.543851 3.808801 3.439784 16 H 3.405226 2.107915 3.988477 4.385486 4.304755 17 H 4.420696 3.400687 1.077990 2.207413 5.181956 18 H 3.401407 4.420212 2.207414 1.077989 3.578873 19 O 4.441904 3.625964 1.388884 2.233054 5.140431 20 O 3.627668 4.440389 2.233058 1.388884 3.853662 21 C 4.471111 4.469253 2.214626 2.214618 4.914005 22 H 5.491487 5.489679 2.797073 2.797059 5.855454 23 H 4.534782 4.532700 3.083874 3.083871 4.969428 6 7 8 9 10 6 H 0.000000 7 C 2.221736 0.000000 8 H 2.535018 1.099594 0.000000 9 H 2.526960 1.099276 1.739532 0.000000 10 C 3.576725 1.560157 2.190764 2.191820 0.000000 11 H 4.240257 2.191914 2.887980 2.304797 1.099310 12 H 4.245812 2.190655 2.301159 2.884252 1.099541 13 C 3.439771 2.929173 3.699373 3.710054 2.508671 14 H 4.304758 4.015623 4.762385 4.772133 3.496074 15 C 2.109576 2.508646 3.212325 3.221751 2.929249 16 H 2.435726 3.496061 4.115415 4.122478 4.015686 17 H 3.577258 3.428738 4.357100 2.727985 4.010844 18 H 5.180879 4.014068 5.039944 3.726359 3.426545 19 O 3.850386 4.328661 5.343691 4.110291 4.722972 20 O 5.137851 4.725066 5.817335 4.712072 4.327221 21 C 4.910684 5.121113 6.188726 5.060203 5.119533 22 H 5.852093 6.088672 7.162642 5.904775 6.086875 23 H 4.965808 5.409732 6.425070 5.543036 5.408747 11 12 13 14 15 11 H 0.000000 12 H 1.739552 0.000000 13 C 3.219291 3.214841 0.000000 14 H 4.120249 4.117670 1.087305 0.000000 15 C 3.706185 3.703377 1.465825 2.202097 0.000000 16 H 4.767558 4.767066 2.202106 2.501678 1.087303 17 H 3.716782 5.035626 4.382329 5.120150 3.887218 18 H 2.720810 4.351904 3.887521 4.385363 4.381151 19 O 4.703480 5.815829 3.865099 4.206127 3.399966 20 O 4.103525 5.341726 3.400940 3.454774 3.863184 21 C 5.052556 6.187597 3.873034 3.879965 3.871354 22 H 5.896775 7.160796 4.961872 4.918997 4.960260 23 H 5.536370 6.425534 3.672457 3.436695 3.670626 16 17 18 19 20 16 H 0.000000 17 H 4.384303 0.000000 18 H 5.117745 2.788876 0.000000 19 O 3.452264 2.109613 3.295357 0.000000 20 O 4.202373 3.295358 2.109609 2.298031 0.000000 21 C 3.876238 3.221149 3.221130 1.426007 1.426001 22 H 4.915338 3.711437 3.711382 2.073555 2.073557 23 H 3.432544 4.045888 4.045892 2.069815 2.069808 21 22 23 21 C 0.000000 22 H 1.104951 0.000000 23 H 1.092691 1.811320 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7812216 0.7759998 0.7468079 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 612.5699835747 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000411 -0.000001 0.000327 Rot= 1.000000 0.000002 -0.000059 -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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.524277999 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.14D-02 4.91D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-04 2.12D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.66D-07 1.11D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.46D-10 3.10D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.68D-13 9.45D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.90D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612090 0.000003964 0.000268073 2 6 0.000593422 -0.000004186 0.000258244 3 6 -0.000966883 -0.000000695 -0.000522849 4 6 -0.000968354 0.000003474 -0.000522136 5 1 0.000056191 0.000000096 0.000025380 6 1 0.000052986 -0.000000295 0.000023562 7 6 0.000595522 -0.000001950 0.000261398 8 1 0.000050134 0.000000746 0.000021576 9 1 0.000050286 -0.000000994 0.000022697 10 6 0.000560718 0.000000828 0.000237080 11 1 0.000039674 -0.000003252 0.000023229 12 1 0.000045126 0.000002627 0.000011563 13 6 0.000542910 0.000001920 0.000223078 14 1 0.000046471 -0.000000108 0.000019194 15 6 0.000525245 -0.000001023 0.000212821 16 1 0.000042973 0.000000246 0.000017092 17 1 -0.000106389 0.000004201 -0.000053319 18 1 -0.000106723 -0.000003860 -0.000053190 19 8 -0.000756283 -0.000008238 -0.000376302 20 8 -0.000759374 0.000008009 -0.000373930 21 6 -0.000206699 -0.000001176 0.000209449 22 1 0.000005965 -0.000000200 0.000099648 23 1 0.000050993 -0.000000133 -0.000032360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968354 RMS 0.000302746 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 = 0.000000051 at pt 42 Maximum DWI gradient std dev = 0.014480273 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.29529 # 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 1.600094 1.429657 0.526735 2 6 0 1.598002 -1.429443 0.527104 3 6 0 -1.264344 -0.665091 -1.275816 4 6 0 -1.264489 0.665381 -1.275570 5 1 0 1.583706 2.518149 0.539537 6 1 0 1.579530 -2.517901 0.539810 7 6 0 2.341085 -0.780644 -0.616946 8 1 0 3.376886 -1.149677 -0.610583 9 1 0 1.919605 -1.155033 -1.560673 10 6 0 2.338452 0.779529 -0.619618 11 1 0 1.909259 1.149394 -1.561704 12 1 0 3.372997 1.151911 -0.621529 13 6 0 0.986612 0.733620 1.493099 14 1 0 0.467009 1.251993 2.295326 15 6 0 0.984862 -0.732290 1.492870 16 1 0 0.463029 -1.249687 2.294275 17 1 0 -0.804104 -1.394132 -1.922970 18 1 0 -0.804505 1.394763 -1.922521 19 8 0 -1.967099 -1.149382 -0.180182 20 8 0 -1.967303 1.149122 -0.179729 21 6 0 -2.644272 -0.000285 0.324715 22 1 0 -3.687564 -0.000314 -0.039042 23 1 0 -2.610381 -0.000493 1.416950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859101 0.000000 3 C 3.980221 3.468109 0.000000 4 C 3.469619 3.978916 1.330471 0.000000 5 H 1.088691 3.947637 4.641111 3.852217 0.000000 6 H 3.947633 1.088689 3.849288 4.638677 5.036051 7 C 2.596633 1.510616 3.666957 3.940169 3.576746 8 H 3.332183 2.130030 4.713637 5.027822 4.241605 9 H 3.337662 2.130151 3.233994 3.678810 4.244524 10 C 1.510617 2.596688 3.936706 3.663943 2.221729 11 H 2.129721 3.333227 3.666858 3.223169 2.528773 12 H 2.130455 3.336668 5.023397 4.708583 2.533030 13 C 1.339659 2.446587 3.832764 3.568982 2.109584 14 H 2.107927 3.405268 4.407476 4.011669 2.435766 15 C 2.446619 1.339652 3.567781 3.831099 3.439885 16 H 3.405290 2.107930 4.008880 4.404043 4.304836 17 H 4.444661 3.431359 1.078022 2.207413 5.203030 18 H 3.432516 4.443966 2.207414 1.078021 3.609332 19 O 4.458255 3.645358 1.388819 2.233137 5.155288 20 O 3.647480 4.456457 2.233142 1.388820 3.873144 21 C 4.483324 4.481110 2.215371 2.215361 4.925897 22 H 5.506745 5.504556 2.800631 2.800615 5.870579 23 H 4.534965 4.532572 3.082935 3.082933 4.970289 6 7 8 9 10 6 H 0.000000 7 C 2.221736 0.000000 8 H 2.534942 1.099595 0.000000 9 H 2.526873 1.099288 1.739645 0.000000 10 C 3.576769 1.560177 2.190950 2.191700 0.000000 11 H 4.239592 2.191823 2.888648 2.304451 1.099333 12 H 4.246499 2.190806 2.301617 2.883805 1.099525 13 C 3.439869 2.929144 3.699419 3.709854 2.508615 14 H 4.304839 4.015607 4.762322 4.772058 3.496057 15 C 2.109587 2.508586 3.212555 3.221271 2.929233 16 H 2.435793 3.496041 4.115673 4.122038 4.015681 17 H 3.606918 3.460387 4.388940 2.758082 4.037225 18 H 5.201503 4.041244 5.067483 3.748756 3.457491 19 O 3.869084 4.345938 5.361289 4.124592 4.738309 20 O 5.152166 4.741029 5.833564 4.724848 4.343918 21 C 4.921906 5.133174 6.200825 5.071204 5.131025 22 H 5.866481 6.106349 7.180121 5.923604 6.103940 23 H 4.966092 5.409471 6.424864 5.542560 5.408048 11 12 13 14 15 11 H 0.000000 12 H 1.739673 0.000000 13 C 3.218069 3.215813 0.000000 14 H 4.119137 4.118595 1.087320 0.000000 15 C 3.704817 3.704604 1.465912 2.202155 0.000000 16 H 4.766104 4.768386 2.202165 2.501683 1.087317 17 H 3.736627 5.062041 4.404943 5.139234 3.912339 18 H 2.748620 4.382132 3.913012 4.407648 4.403531 19 O 4.713717 5.831583 3.882007 4.221329 3.418646 20 O 4.115531 5.358544 3.420030 3.473090 3.879765 21 C 5.061126 6.199231 3.884206 3.889933 3.882143 22 H 5.913101 7.177634 4.973332 4.927273 4.971328 23 H 5.533694 6.425282 3.671931 3.436655 3.669749 16 17 18 19 20 16 H 0.000000 17 H 4.405865 0.000000 18 H 5.136256 2.788895 0.000000 19 O 3.469657 2.109448 3.295458 0.000000 20 O 4.216811 3.295460 2.109446 2.298504 0.000000 21 C 3.885292 3.221974 3.221952 1.426152 1.426144 22 H 4.922674 3.715677 3.715610 2.073711 2.073715 23 H 3.431623 4.044741 4.044748 2.069924 2.069915 21 22 23 21 C 0.000000 22 H 1.104887 0.000000 23 H 1.092760 1.811142 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7778646 0.7693421 0.7411686 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 611.5125074919 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000408 -0.000001 0.000318 Rot= 1.000000 0.000002 -0.000056 -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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.524465502 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.14D-02 4.94D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-07 1.12D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.45D-10 3.15D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.67D-13 9.79D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.88D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000555693 0.000003150 0.000243606 2 6 0.000531023 -0.000003534 0.000230368 3 6 -0.000876715 -0.000000606 -0.000469460 4 6 -0.000878596 0.000004005 -0.000468756 5 1 0.000050808 0.000000018 0.000022947 6 1 0.000046573 -0.000000276 0.000020509 7 6 0.000543883 -0.000001933 0.000240021 8 1 0.000046111 0.000001583 0.000021785 9 1 0.000048079 -0.000001808 0.000020330 10 6 0.000497528 0.000000536 0.000207828 11 1 0.000033978 -0.000003795 0.000021030 12 1 0.000039445 0.000002921 0.000008492 13 6 0.000502346 0.000001510 0.000209464 14 1 0.000043623 -0.000000116 0.000018318 15 6 0.000478982 -0.000000580 0.000195763 16 1 0.000038984 0.000000257 0.000015532 17 1 -0.000097094 0.000004306 -0.000047385 18 1 -0.000097544 -0.000003906 -0.000047240 19 8 -0.000682493 -0.000005435 -0.000337953 20 8 -0.000686438 0.000005393 -0.000335296 21 6 -0.000190448 -0.000001314 0.000175589 22 1 0.000008449 -0.000000237 0.000087804 23 1 0.000043825 -0.000000141 -0.000033294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878596 RMS 0.000273871 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 = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.015206679 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 9.56089 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609822 1.429713 0.531009 2 6 0 1.607202 -1.429510 0.531087 3 6 0 -1.279586 -0.665041 -1.284141 4 6 0 -1.279773 0.665401 -1.283878 5 1 0 1.594347 2.518206 0.544349 6 1 0 1.589077 -2.517966 0.543991 7 6 0 2.350666 -0.780672 -0.612691 8 1 0 3.386629 -1.149256 -0.605662 9 1 0 1.929687 -1.155559 -1.556453 10 6 0 2.347025 0.779517 -0.616047 11 1 0 1.915640 1.148547 -1.557489 12 1 0 3.381245 1.152732 -0.620024 13 6 0 0.995488 0.733667 1.496807 14 1 0 0.476304 1.252016 2.299339 15 6 0 0.993235 -0.732324 1.496284 16 1 0 0.471127 -1.249666 2.297562 17 1 0 -0.823220 -1.394085 -1.934077 18 1 0 -0.823741 1.394832 -1.933614 19 8 0 -1.975909 -1.149602 -0.184603 20 8 0 -1.976175 1.149341 -0.184113 21 6 0 -2.647476 -0.000311 0.327670 22 1 0 -3.694755 -0.000367 -0.024255 23 1 0 -2.601536 -0.000533 1.419529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859224 0.000000 3 C 4.003928 3.494711 0.000000 4 C 3.496819 4.002171 1.330442 0.000000 5 H 1.088685 3.947760 4.662181 3.877611 0.000000 6 H 3.947755 1.088683 3.873581 4.658887 5.036175 7 C 2.596672 1.510615 3.693636 3.965061 3.576780 8 H 3.331688 2.130048 4.740080 5.052550 4.240882 9 H 3.338179 2.129993 3.257944 3.700112 4.245276 10 C 1.510617 2.596740 3.960480 3.689537 2.221730 11 H 2.129414 3.332216 3.684195 3.243294 2.529213 12 H 2.130618 3.337703 5.046652 4.733210 2.532446 13 C 1.339646 2.446660 3.855647 3.593561 2.109594 14 H 2.107944 3.405323 4.427142 4.033282 2.435826 15 C 2.446699 1.339638 3.591797 3.853505 3.439980 16 H 3.405350 2.107947 4.029315 4.422651 4.304909 17 H 4.468801 3.461971 1.078050 2.207415 5.224294 18 H 3.463786 4.467789 2.207416 1.078050 3.639975 19 O 4.474644 3.664593 1.388758 2.233214 5.170196 20 O 3.667340 4.472424 2.233222 1.388761 3.892695 21 C 4.495654 4.492914 2.216060 2.216048 4.937909 22 H 5.521954 5.519202 2.803951 2.803932 5.885671 23 H 4.535483 4.532635 3.082037 3.082034 4.971461 6 7 8 9 10 6 H 0.000000 7 C 2.221738 0.000000 8 H 2.535007 1.099601 0.000000 9 H 2.526665 1.099295 1.739747 0.000000 10 C 3.576810 1.560197 2.191130 2.191586 0.000000 11 H 4.238653 2.191752 2.889582 2.304149 1.099358 12 H 4.247448 2.190936 2.302039 2.883075 1.099507 13 C 3.439960 2.929115 3.699099 3.710027 2.508567 14 H 4.304913 4.015591 4.761841 4.772407 3.496045 15 C 2.109599 2.508532 3.212530 3.221067 2.929224 16 H 2.435859 3.496026 4.115695 4.121855 4.015681 17 H 3.636360 3.492262 4.421251 2.788906 4.063521 18 H 5.222088 4.068724 5.095395 3.772017 3.488316 19 O 3.887467 4.363327 5.379043 4.139528 4.753462 20 O 5.166266 4.757119 5.849865 4.738316 4.360435 21 C 4.932927 5.145354 6.213019 5.082809 5.142351 22 H 5.880484 6.123908 7.197498 5.942764 6.120583 23 H 4.966415 5.409514 6.424880 5.542791 5.407430 11 12 13 14 15 11 H 0.000000 12 H 1.739786 0.000000 13 C 3.216757 3.216896 0.000000 14 H 4.117950 4.119613 1.087334 0.000000 15 C 3.703247 3.706047 1.465993 2.202207 0.000000 16 H 4.764395 4.769969 2.202221 2.501688 1.087330 17 H 3.756082 5.088275 4.427866 5.158723 3.937616 18 H 2.776028 4.412033 3.938847 4.430395 4.426103 19 O 4.723395 5.847173 3.899108 4.236872 3.437342 20 O 4.127031 5.375125 3.439340 3.491808 3.896382 21 C 5.069095 6.210725 3.895740 3.900487 3.893107 22 H 5.928519 7.194049 4.985059 4.936120 4.982474 23 H 5.530633 6.425220 3.672003 3.437447 3.669303 16 17 18 19 20 16 H 0.000000 17 H 4.427523 0.000000 18 H 5.154891 2.788917 0.000000 19 O 3.486996 2.109294 3.295554 0.000000 20 O 4.231221 3.295557 2.109294 2.298944 0.000000 21 C 3.894490 3.222734 3.222707 1.426288 1.426277 22 H 4.930127 3.719621 3.719537 2.073857 2.073861 23 H 3.431112 4.043645 4.043657 2.070026 2.070013 21 22 23 21 C 0.000000 22 H 1.104827 0.000000 23 H 1.092825 1.810977 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7745563 0.7627472 0.7355648 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 610.4638554972 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000404 -0.000001 0.000309 Rot= 1.000000 0.000003 -0.000054 -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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.524635108 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.97D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-04 2.14D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.63D-07 1.13D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.46D-10 3.19D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.70D-13 1.02D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.88D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000507315 0.000002568 0.000223159 2 6 0.000473543 -0.000003146 0.000204764 3 6 -0.000795317 -0.000000275 -0.000422070 4 6 -0.000797768 0.000004518 -0.000421393 5 1 0.000046454 -0.000000087 0.000021075 6 1 0.000040663 -0.000000256 0.000017700 7 6 0.000500235 -0.000001965 0.000222963 8 1 0.000042726 0.000002753 0.000022793 9 1 0.000046962 -0.000002846 0.000018404 10 6 0.000436534 0.000000210 0.000178989 11 1 0.000027665 -0.000004786 0.000019368 12 1 0.000033538 0.000003438 0.000004586 13 6 0.000465875 0.000001151 0.000197399 14 1 0.000041278 -0.000000135 0.000017650 15 6 0.000433930 -0.000000138 0.000178494 16 1 0.000034917 0.000000278 0.000013842 17 1 -0.000088667 0.000004455 -0.000042094 18 1 -0.000089280 -0.000003979 -0.000041918 19 8 -0.000614509 -0.000003031 -0.000303787 20 8 -0.000619721 0.000003238 -0.000300767 21 6 -0.000174532 -0.000001523 0.000147098 22 1 0.000010459 -0.000000291 0.000077449 23 1 0.000037699 -0.000000150 -0.000033704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797768 RMS 0.000247790 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 = 0.000000046 at pt 47 Maximum DWI gradient std dev = 0.015958035 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 9.82649 # 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 1.619662 1.429761 0.535359 2 6 0 1.616228 -1.429576 0.534982 3 6 0 -1.294851 -0.664979 -1.292436 4 6 0 -1.295100 0.665437 -1.292153 5 1 0 1.605187 2.518255 0.549289 6 1 0 1.598232 -2.518027 0.547950 7 6 0 2.360458 -0.780707 -0.608280 8 1 0 3.396717 -1.148470 -0.599835 9 1 0 1.940742 -1.156463 -1.552260 10 6 0 2.355261 0.779494 -0.612689 11 1 0 1.920984 1.147343 -1.553298 12 1 0 3.389022 1.153867 -0.619459 13 6 0 1.004605 0.733712 1.500680 14 1 0 0.486073 1.252044 2.303661 15 6 0 1.001577 -0.732353 1.499701 16 1 0 0.479051 -1.249636 2.300760 17 1 0 -0.842415 -1.394016 -1.945165 18 1 0 -0.843113 1.394923 -1.944692 19 8 0 -1.984663 -1.149804 -0.188989 20 8 0 -1.985020 1.149547 -0.188452 21 6 0 -2.650711 -0.000344 0.330419 22 1 0 -3.701742 -0.000442 -0.009950 23 1 0 -2.593030 -0.000584 1.421781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859339 0.000000 3 C 4.027798 3.521143 0.000000 4 C 3.524178 4.025336 1.330416 0.000000 5 H 1.088680 3.947872 4.683498 3.903269 0.000000 6 H 3.947866 1.088677 3.897530 4.678867 5.036287 7 C 2.596701 1.510615 3.720585 3.990254 3.576807 8 H 3.330745 2.130017 4.766998 5.077668 4.239686 9 H 3.339131 2.129902 3.283006 3.722587 4.246487 10 C 1.510618 2.596789 3.983953 3.714810 2.221732 11 H 2.129094 3.330811 3.700562 3.262458 2.529822 12 H 2.130812 3.339119 5.069495 4.757319 2.531718 13 C 1.339635 2.446726 3.878832 3.618456 2.109605 14 H 2.107962 3.405373 4.447313 4.055437 2.435883 15 C 2.446777 1.339625 3.615820 3.875950 3.440069 16 H 3.405407 2.107966 4.049643 4.441187 4.304977 17 H 4.493165 3.492466 1.078076 2.207418 5.245848 18 H 3.495300 4.491652 2.207420 1.078077 3.670966 19 O 4.491102 3.683588 1.388701 2.233286 5.185242 20 O 3.687296 4.488231 2.233298 1.388707 3.912443 21 C 4.508135 4.504588 2.216698 2.216683 4.950142 22 H 5.537163 5.533550 2.807045 2.807020 5.900854 23 H 4.536343 4.532801 3.081179 3.081176 4.973009 6 7 8 9 10 6 H 0.000000 7 C 2.221742 0.000000 8 H 2.535280 1.099615 0.000000 9 H 2.526273 1.099296 1.739839 0.000000 10 C 3.576845 1.560216 2.191310 2.191472 0.000000 11 H 4.237258 2.191706 2.890957 2.303891 1.099388 12 H 4.248833 2.191038 2.302434 2.881884 1.099484 13 C 3.440043 2.929080 3.698238 3.710735 2.508524 14 H 4.304981 4.015570 4.760736 4.773374 3.496036 15 C 2.109611 2.508481 3.212148 3.221236 2.929220 16 H 2.435924 3.496012 4.115393 4.122012 4.015684 17 H 3.665485 3.524458 4.454261 2.820774 4.089592 18 H 5.242577 4.096612 5.123831 3.796501 3.518889 19 O 3.905413 4.380881 5.397041 4.155401 4.768297 20 O 5.180066 4.773397 5.866277 4.752816 4.376637 21 C 4.943639 5.157706 6.225347 5.095344 5.153382 22 H 5.893998 6.141423 7.214849 5.962611 6.136682 23 H 4.966667 5.409879 6.425079 5.544012 5.406771 11 12 13 14 15 11 H 0.000000 12 H 1.739895 0.000000 13 C 3.215217 3.218224 0.000000 14 H 4.116560 4.120848 1.087347 0.000000 15 C 3.701265 3.707905 1.466068 2.202256 0.000000 16 H 4.762189 4.772048 2.202273 2.501692 1.087342 17 H 3.774710 5.114124 4.451130 5.178710 3.962979 18 H 2.802627 4.441319 3.965079 4.453724 4.448823 19 O 4.732051 5.862483 3.916420 4.252849 3.455948 20 O 4.137593 5.391300 3.458893 3.511045 3.912949 21 C 5.076019 6.221965 3.907644 3.911723 3.904134 22 H 5.942590 7.209914 4.997068 4.945635 4.993591 23 H 5.526767 6.425292 3.672655 3.439138 3.669164 16 17 18 19 20 16 H 0.000000 17 H 4.449157 0.000000 18 H 5.173555 2.788940 0.000000 19 O 3.504099 2.109153 3.295644 0.000000 20 O 4.245456 3.295649 2.109156 2.299351 0.000000 21 C 3.903637 3.223436 3.223400 1.426416 1.426401 22 H 4.937499 3.723286 3.723175 2.073993 2.073999 23 H 3.430805 4.042602 4.042622 2.070121 2.070103 21 22 23 21 C 0.000000 22 H 1.104770 0.000000 23 H 1.092885 1.810827 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7712935 0.7562240 0.7300054 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 609.4252469577 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000399 -0.000002 0.000300 Rot= 1.000000 0.000005 -0.000052 -0.000003 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.524788632 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 5.01D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-04 2.14D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.62D-07 1.14D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.48D-10 3.24D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.75D-13 1.04D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.90D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000466875 0.000002088 0.000206494 2 6 0.000418864 -0.000002909 0.000180068 3 6 -0.000721462 0.000000458 -0.000379902 4 6 -0.000724741 0.000005052 -0.000379188 5 1 0.000043170 -0.000000235 0.000019805 6 1 0.000034945 -0.000000255 0.000014968 7 6 0.000466219 -0.000002062 0.000211161 8 1 0.000039921 0.000004573 0.000025198 9 1 0.000047732 -0.000004207 0.000017196 10 6 0.000375561 -0.000000147 0.000148951 11 1 0.000020369 -0.000006600 0.000018598 12 1 0.000026753 0.000004205 -0.000000619 13 6 0.000434317 0.000000807 0.000187493 14 1 0.000039613 -0.000000178 0.000017303 15 6 0.000388974 0.000000423 0.000160479 16 1 0.000030562 0.000000315 0.000011911 17 1 -0.000081034 0.000004610 -0.000037340 18 1 -0.000081864 -0.000004073 -0.000037081 19 8 -0.000551923 -0.000001064 -0.000273636 20 8 -0.000558970 0.000001548 -0.000270200 21 6 -0.000158642 -0.000001800 0.000123550 22 1 0.000012188 -0.000000380 0.000068550 23 1 0.000032574 -0.000000169 -0.000033759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724741 RMS 0.000224252 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 = 0.000000040 at pt 59 Maximum DWI gradient std dev = 0.016773903 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 10.09208 # 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 1.629700 1.429799 0.539840 2 6 0 1.624963 -1.429642 0.538728 3 6 0 -1.310108 -0.664897 -1.300700 4 6 0 -1.310451 0.665496 -1.300392 5 1 0 1.616433 2.518293 0.554491 6 1 0 1.606782 -2.518086 0.551567 7 6 0 2.370627 -0.780749 -0.603587 8 1 0 3.407401 -1.147069 -0.592468 9 1 0 1.953441 -1.157995 -1.548086 10 6 0 2.362936 0.779452 -0.609676 11 1 0 1.924543 1.145512 -1.549118 12 1 0 3.396004 1.155548 -0.620507 13 6 0 1.014027 0.733756 1.504762 14 1 0 0.496513 1.252081 2.308423 15 6 0 1.009760 -0.732376 1.503049 16 1 0 0.486540 -1.249590 2.303715 17 1 0 -0.861642 -1.393911 -1.956228 18 1 0 -0.862610 1.395048 -1.955751 19 8 0 -1.993326 -1.149989 -0.193342 20 8 0 -1.993819 1.149740 -0.192743 21 6 0 -2.653939 -0.000390 0.332985 22 1 0 -3.708509 -0.000551 0.003927 23 1 0 -2.584795 -0.000650 1.423738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859445 0.000000 3 C 4.051890 3.547249 0.000000 4 C 3.551774 4.048286 1.330393 0.000000 5 H 1.088674 3.947977 4.705219 3.929389 0.000000 6 H 3.947969 1.088672 3.920899 4.698424 5.036390 7 C 2.596714 1.510616 3.747960 4.015905 3.576820 8 H 3.329052 2.129915 4.794682 5.103398 4.237684 9 H 3.340796 2.129903 3.309849 3.746926 4.248471 10 C 1.510620 2.596832 4.006858 3.739498 2.221739 11 H 2.128731 3.328705 3.715140 3.279857 2.530737 12 H 2.131068 3.341201 5.091579 4.780493 2.530725 13 C 1.339628 2.446785 3.902365 3.643727 2.109617 14 H 2.107981 3.405417 4.468160 4.078326 2.435938 15 C 2.446854 1.339615 3.639690 3.898294 3.440155 16 H 3.405464 2.107985 4.069596 4.459407 4.305041 17 H 4.517796 3.522682 1.078100 2.207421 5.267819 18 H 3.527150 4.515453 2.207424 1.078102 3.702519 19 O 4.507680 3.702181 1.388647 2.233352 5.200568 20 O 3.707425 4.503759 2.233369 1.388658 3.932584 21 C 4.520817 4.515982 2.217290 2.217269 4.962752 22 H 5.552439 5.547453 2.809935 2.809902 5.916309 23 H 4.537557 4.532915 3.080358 3.080354 4.975036 6 7 8 9 10 6 H 0.000000 7 C 2.221751 0.000000 8 H 2.535889 1.099642 0.000000 9 H 2.525582 1.099290 1.739921 0.000000 10 C 3.576872 1.560232 2.191503 2.191346 0.000000 11 H 4.235069 2.191690 2.893091 2.303689 1.099427 12 H 4.250960 2.191103 2.302816 2.879909 1.099452 13 C 3.440119 2.929032 3.696500 3.712291 2.508484 14 H 4.305045 4.015534 4.758609 4.775330 3.496029 15 C 2.109624 2.508428 3.211206 3.221973 2.929218 16 H 2.435990 3.495997 4.114585 4.122688 4.015684 17 H 3.694039 3.557130 4.488374 2.854282 4.115169 18 H 5.262809 4.125077 5.153046 3.822873 3.548946 19 O 3.922672 4.398718 5.415456 4.172812 4.782582 20 O 5.193388 4.789987 5.882881 4.769010 4.392296 21 C 4.953819 5.170338 6.237882 5.109445 5.163894 22 H 5.906794 6.159032 7.232314 5.983819 6.152021 23 H 4.966637 5.410620 6.425401 5.546780 5.405865 11 12 13 14 15 11 H 0.000000 12 H 1.740005 0.000000 13 C 3.213218 3.220015 0.000000 14 H 4.114760 4.122500 1.087361 0.000000 15 C 3.698515 3.710513 1.466139 2.202299 0.000000 16 H 4.759063 4.775012 2.202323 2.501695 1.087352 17 H 3.791733 5.139207 4.474769 5.199337 3.988279 18 H 2.827691 4.469455 3.991770 4.477816 4.471576 19 O 4.738897 5.877317 3.933984 4.269434 3.474286 20 O 4.146484 5.406775 3.478751 3.531014 3.929320 21 C 5.081131 6.232748 3.919950 3.923823 3.915040 22 H 5.954551 7.224998 5.009398 4.956006 5.004497 23 H 5.521384 6.425394 3.673886 3.441869 3.669133 16 17 18 19 20 16 H 0.000000 17 H 4.470518 0.000000 18 H 5.192048 2.788959 0.000000 19 O 3.520646 2.109021 3.295727 0.000000 20 O 4.259257 3.295734 2.109030 2.299730 0.000000 21 C 3.912402 3.224085 3.224037 1.426537 1.426515 22 H 4.944447 3.726702 3.726551 2.074121 2.074129 23 H 3.430351 4.041608 4.041638 2.070208 2.070184 21 22 23 21 C 0.000000 22 H 1.104716 0.000000 23 H 1.092942 1.810689 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7680789 0.7497890 0.7245064 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 608.3992489832 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000393 -0.000002 0.000292 Rot= 1.000000 0.000009 -0.000051 -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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.524927806 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.16D-02 5.04D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-04 2.15D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 1.16D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.52D-10 3.28D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.80D-13 1.04D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.94D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000435320 0.000001733 0.000193641 2 6 0.000364191 -0.000002875 0.000154297 3 6 -0.000653938 0.000001540 -0.000342125 4 6 -0.000658336 0.000005837 -0.000341327 5 1 0.000041141 -0.000000507 0.000019226 6 1 0.000028966 -0.000000209 0.000012023 7 6 0.000445419 -0.000002444 0.000206267 8 1 0.000037274 0.000007808 0.000030051 9 1 0.000051944 -0.000005891 0.000017447 10 6 0.000311034 -0.000000408 0.000114526 11 1 0.000011478 -0.000010093 0.000019648 12 1 0.000017580 0.000005121 -0.000008037 13 6 0.000409200 0.000000361 0.000180901 14 1 0.000039014 -0.000000311 0.000017397 15 6 0.000342128 0.000001295 0.000140689 16 1 0.000025589 0.000000434 0.000009456 17 1 -0.000074039 0.000004761 -0.000033050 18 1 -0.000075144 -0.000004122 -0.000032645 19 8 -0.000494249 0.000000613 -0.000247126 20 8 -0.000504033 0.000000288 -0.000243017 21 6 -0.000142696 -0.000002229 0.000104417 22 1 0.000013796 -0.000000507 0.000060981 23 1 0.000028360 -0.000000194 -0.000033640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658336 RMS 0.000203122 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 = 0.000000034 at pt 63 Maximum DWI gradient std dev = 0.017793191 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 10.35764 # 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 1.640066 1.429823 0.544536 2 6 0 1.633163 -1.429713 0.542191 3 6 0 -1.325261 -0.664781 -1.308896 4 6 0 -1.325744 0.665589 -1.308554 5 1 0 1.628421 2.518318 0.560161 6 1 0 1.614288 -2.518144 0.554584 7 6 0 2.381477 -0.780800 -0.598383 8 1 0 3.419141 -1.144576 -0.582356 9 1 0 1.969062 -1.160612 -1.543929 10 6 0 2.369631 0.779370 -0.607261 11 1 0 1.924947 1.142546 -1.544936 12 1 0 3.401571 1.158196 -0.624391 13 6 0 1.023867 0.733800 1.509132 14 1 0 0.507980 1.252132 2.313854 15 6 0 1.017537 -0.732390 1.506190 16 1 0 0.493100 -1.249513 2.306131 17 1 0 -0.880769 -1.393750 -1.967210 18 1 0 -0.882148 1.395225 -1.966739 19 8 0 -2.001827 -1.150156 -0.197652 20 8 0 -2.002530 1.149926 -0.196967 21 6 0 -2.657108 -0.000454 0.335388 22 1 0 -3.715015 -0.000714 0.017399 23 1 0 -2.576773 -0.000742 1.425428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859545 0.000000 3 C 4.076240 3.572662 0.000000 4 C 3.579668 4.070709 1.330371 0.000000 5 H 1.088670 3.948075 4.727550 3.956234 0.000000 6 H 3.948064 1.088666 3.943153 4.717121 5.036485 7 C 2.596692 1.510619 3.776002 4.042260 3.576801 8 H 3.326037 2.129701 4.823630 5.130106 4.234243 9 H 3.343692 2.130056 3.339708 3.774409 4.251795 10 C 1.510626 2.596858 4.028658 3.763051 2.221758 11 H 2.128281 3.325320 3.726392 3.293987 2.532215 12 H 2.131448 3.344465 5.112214 4.801900 2.529260 13 C 1.339625 2.446835 3.926285 3.669425 2.109630 14 H 2.108003 3.405454 4.489949 4.102244 2.435991 15 C 2.446934 1.339607 3.663056 3.920216 3.440240 16 H 3.405523 2.108008 4.088614 4.476802 4.305103 17 H 4.542691 3.552217 1.078121 2.207421 5.290361 18 H 3.559390 4.538920 2.207427 1.078125 3.734905 19 O 4.524436 3.720037 1.388594 2.233411 5.216387 20 O 3.727824 4.518756 2.233437 1.388613 3.953422 21 C 4.533777 4.526806 2.217841 2.217812 4.975992 22 H 5.567871 5.560616 2.812644 2.812601 5.932320 23 H 4.539186 4.532728 3.079571 3.079566 4.977751 6 7 8 9 10 6 H 0.000000 7 C 2.221773 0.000000 8 H 2.537089 1.099698 0.000000 9 H 2.524385 1.099272 1.740002 0.000000 10 C 3.576874 1.560241 2.191725 2.191194 0.000000 11 H 4.231448 2.191722 2.896568 2.303581 1.099489 12 H 4.254390 2.191113 2.303222 2.876543 1.099410 13 C 3.440189 2.928949 3.693231 3.715289 2.508442 14 H 4.305105 4.015461 4.754692 4.778973 3.496021 15 C 2.109640 2.508366 3.209302 3.223662 2.929206 16 H 2.436062 3.495977 4.112916 4.124236 4.015667 17 H 3.721427 3.590494 4.524283 2.890512 4.139688 18 H 5.282397 4.154363 5.183454 3.852333 3.577922 19 O 3.938723 4.417054 5.434605 4.192915 4.795884 20 O 5.205856 4.807115 5.899812 4.788156 4.406977 21 C 4.963027 5.183455 6.250766 5.126330 5.173473 22 H 5.918402 6.176968 7.250124 6.007649 6.166169 23 H 4.965951 5.411889 6.425771 5.552206 5.404379 11 12 13 14 15 11 H 0.000000 12 H 1.740135 0.000000 13 C 3.210351 3.222656 0.000000 14 H 4.112185 4.124921 1.087375 0.000000 15 C 3.694340 3.714472 1.466206 2.202339 0.000000 16 H 4.754245 4.779562 2.202373 2.501701 1.087362 17 H 3.805674 5.162754 4.498785 5.220807 4.013163 18 H 2.849832 4.495367 4.018962 4.502933 4.494083 19 O 4.742490 5.891291 3.951864 4.286932 3.492015 20 O 4.152367 5.420984 3.499002 3.552088 3.945208 21 C 5.083040 6.242695 3.932732 3.937141 3.925497 22 H 5.962977 7.238837 5.022128 4.967596 5.014867 23 H 5.513225 6.425378 3.675753 3.445967 3.668909 16 17 18 19 20 16 H 0.000000 17 H 4.491076 0.000000 18 H 5.209929 2.788976 0.000000 19 O 3.536024 2.108897 3.295803 0.000000 20 O 4.272116 3.295815 2.108915 2.300082 0.000000 21 C 3.920177 3.224688 3.224623 1.426654 1.426621 22 H 4.950356 3.729902 3.729690 2.074241 2.074253 23 H 3.429167 4.040655 4.040702 2.070291 2.070254 21 22 23 21 C 0.000000 22 H 1.104664 0.000000 23 H 1.092996 1.810563 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7649339 0.7434830 0.7191041 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 607.3924896861 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000386 -0.000004 0.000285 Rot= 1.000000 0.000015 -0.000050 -0.000007 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.525054585 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638431. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.17D-02 5.09D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-04 2.15D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 1.17D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.57D-10 3.32D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.87D-13 1.01D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.99D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000416092 0.000001522 0.000185122 2 6 0.000306017 -0.000003182 0.000124143 3 6 -0.000591838 0.000003153 -0.000308156 4 6 -0.000597854 0.000007170 -0.000307153 5 1 0.000040874 -0.000001103 0.000019613 6 1 0.000022026 0.000000029 0.000008426 7 6 0.000445659 -0.000003591 0.000211028 8 1 0.000032820 0.000014401 0.000039254 9 1 0.000062916 -0.000007332 0.000021643 10 6 0.000236964 -0.000000268 0.000069243 11 1 0.000000192 -0.000017418 0.000025386 12 1 0.000002053 0.000005498 -0.000019435 13 6 0.000393729 -0.000000573 0.000179617 14 1 0.000040257 -0.000000705 0.000018129 15 6 0.000289909 0.000003015 0.000117028 16 1 0.000019415 0.000000790 0.000005904 17 1 -0.000067479 0.000004901 -0.000029216 18 1 -0.000069001 -0.000004076 -0.000028584 19 8 -0.000441004 0.000002036 -0.000223885 20 8 -0.000454931 -0.000000450 -0.000218573 21 6 -0.000126877 -0.000002888 0.000089123 22 1 0.000015133 -0.000000696 0.000054529 23 1 0.000024929 -0.000000234 -0.000033189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597854 RMS 0.000184771 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 = 0.000000029 at pt 63 Maximum DWI gradient std dev = 0.019542535 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 10.62308 # 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 1.650918 1.429825 0.549549 2 6 0 1.640325 -1.429790 0.545085 3 6 0 -1.340013 -0.664608 -1.316883 4 6 0 -1.340712 0.665740 -1.316490 5 1 0 1.641664 2.518317 0.566613 6 1 0 1.619887 -2.518199 0.556491 7 6 0 2.393496 -0.780851 -0.592283 8 1 0 3.432683 -1.140102 -0.567345 9 1 0 1.989880 -1.165107 -1.539797 10 6 0 2.374528 0.779206 -0.605922 11 1 0 1.919702 1.137501 -1.540738 12 1 0 3.404524 1.162540 -0.633313 13 6 0 1.034266 0.733842 1.513892 14 1 0 0.521046 1.252198 2.320323 15 6 0 1.024418 -0.732386 1.508842 16 1 0 0.497790 -1.249380 2.307438 17 1 0 -0.899392 -1.393496 -1.977911 18 1 0 -0.901411 1.395491 -1.977458 19 8 0 -2.009991 -1.150301 -0.201859 20 8 0 -2.011018 1.150107 -0.201046 21 6 0 -2.660128 -0.000546 0.337625 22 1 0 -3.721140 -0.000960 0.030337 23 1 0 -2.569001 -0.000872 1.426864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859638 0.000000 3 C 4.100718 3.596504 0.000000 4 C 3.607738 4.091857 1.330348 0.000000 5 H 1.088665 3.948166 4.750681 3.984054 0.000000 6 H 3.948152 1.088660 3.963122 4.733991 5.036573 7 C 2.596591 1.510627 3.804950 4.069571 3.576702 8 H 3.320641 2.129311 4.854536 5.158253 4.228196 9 H 3.348721 2.130488 3.374667 3.807192 4.257445 10 C 1.510639 2.596832 4.048194 3.784282 2.221810 11 H 2.127674 3.319593 3.731413 3.301990 2.534737 12 H 2.132073 3.349805 5.129948 4.819834 2.526980 13 C 1.339630 2.446875 3.950462 3.695432 2.109650 14 H 2.108034 3.405484 4.512976 4.127528 2.436050 15 C 2.447019 1.339604 3.685085 3.940951 3.440329 16 H 3.405586 2.108037 4.105506 4.492286 4.305167 17 H 4.567634 3.580083 1.078138 2.207418 5.313554 18 H 3.591841 4.561344 2.207427 1.078146 3.768324 19 O 4.541356 3.736421 1.388541 2.233460 5.232962 20 O 3.748521 4.532647 2.233502 1.388574 3.975347 21 C 4.547086 4.536483 2.218351 2.218309 4.990243 22 H 5.583523 5.572416 2.815172 2.815115 5.949287 23 H 4.541398 4.531861 3.078816 3.078809 4.981571 6 7 8 9 10 6 H 0.000000 7 C 2.221830 0.000000 8 H 2.539367 1.099815 0.000000 9 H 2.522336 1.099246 1.740105 0.000000 10 C 3.576809 1.560231 2.192013 2.190988 0.000000 11 H 4.225210 2.191831 2.902427 2.303677 1.099602 12 H 4.260094 2.191034 2.303759 2.870692 1.099357 13 C 3.440252 2.928783 3.687223 3.720782 2.508380 14 H 4.305166 4.015300 4.747563 4.785537 3.496002 15 C 2.109664 2.508276 3.205701 3.227005 2.929152 16 H 2.436148 3.495941 4.109734 4.127306 4.015591 17 H 3.746321 3.624695 4.562979 2.931212 4.161916 18 H 5.300453 4.184684 5.215555 3.886872 3.604538 19 O 3.952500 4.436171 5.454940 4.217732 4.807314 20 O 5.216685 4.825080 5.917187 4.812448 4.419785 21 C 4.970414 5.197376 6.264176 5.148155 5.181318 22 H 5.927891 6.195535 7.268565 6.036249 6.178240 23 H 4.963997 5.414028 6.426112 5.562367 5.401779 11 12 13 14 15 11 H 0.000000 12 H 1.740329 0.000000 13 C 3.205886 3.226823 0.000000 14 H 4.108186 4.128735 1.087392 0.000000 15 C 3.687540 3.720816 1.466270 2.202376 0.000000 16 H 4.746314 4.786907 2.202428 2.501719 1.087371 17 H 3.813706 5.183142 4.522974 5.243297 4.036776 18 H 2.866350 4.516865 4.046498 4.529331 4.515635 19 O 4.740160 5.903588 3.970050 4.305758 3.508388 20 O 4.152769 5.432780 3.519665 3.574783 3.959971 21 C 5.079197 6.251039 3.946071 3.952256 3.934872 22 H 5.965187 7.250465 5.035350 4.981022 5.024070 23 H 5.500092 6.425018 3.678439 3.452078 3.668037 16 17 18 19 20 16 H 0.000000 17 H 4.509668 0.000000 18 H 5.226226 2.788987 0.000000 19 O 3.548993 2.108776 3.295869 0.000000 20 O 4.283007 3.295888 2.108809 2.300408 0.000000 21 C 3.925837 3.225246 3.225153 1.426765 1.426715 22 H 4.954100 3.732891 3.732584 2.074351 2.074370 23 H 3.426279 4.039739 4.039813 2.070367 2.070312 21 22 23 21 C 0.000000 22 H 1.104614 0.000000 23 H 1.093044 1.810445 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7619373 0.7374219 0.7138993 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.4244275665 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000371 -0.000006 0.000276 Rot= 1.000000 0.000027 -0.000048 -0.000012 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.525172184 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638431. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-02 5.13D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-04 2.16D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.60D-07 1.19D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.63D-10 3.33D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.97D-13 1.05D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.05D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000417641 0.000001868 0.000181553 2 6 0.000240535 -0.000004540 0.000083122 3 6 -0.000535263 0.000005571 -0.000278219 4 6 -0.000544072 0.000009650 -0.000276831 5 1 0.000043479 -0.000002620 0.000021571 6 1 0.000013048 0.000000986 0.000003455 7 6 0.000483722 -0.000006935 0.000228585 8 1 0.000019089 0.000029548 0.000056026 9 1 0.000088391 -0.000005559 0.000037925 10 6 0.000144154 0.000001402 -0.000000746 11 1 -0.000013440 -0.000034202 0.000044649 12 1 -0.000030635 0.000002407 -0.000037854 13 6 0.000394105 -0.000003324 0.000187707 14 1 0.000044963 -0.000001894 0.000019658 15 6 0.000226341 0.000006989 0.000086027 16 1 0.000011177 0.000001883 -0.000000039 17 1 -0.000061196 0.000005005 -0.000026062 18 1 -0.000063447 -0.000003807 -0.000025146 19 8 -0.000392005 0.000003169 -0.000203678 20 8 -0.000412488 -0.000000398 -0.000196278 21 6 -0.000111662 -0.000003894 0.000077323 22 1 0.000015371 -0.000000996 0.000048852 23 1 0.000022190 -0.000000309 -0.000031599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544072 RMS 0.000171319 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 = 0.000000040 at pt 10 Maximum DWI gradient std dev = 0.032927232 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26507 NET REACTION COORDINATE UP TO THIS POINT = 10.88816 # 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 1.662252 1.429786 0.554900 2 6 0 1.645561 -1.429879 0.546896 3 6 0 -1.353581 -0.664351 -1.324251 4 6 0 -1.354605 0.665976 -1.323788 5 1 0 1.656628 2.518264 0.574147 6 1 0 1.622206 -2.518242 0.556455 7 6 0 2.407156 -0.780848 -0.584829 8 1 0 3.448778 -1.132296 -0.544517 9 1 0 2.018909 -1.172468 -1.535726 10 6 0 2.376268 0.778867 -0.606392 11 1 0 1.905158 1.128962 -1.536496 12 1 0 3.402887 1.169508 -0.650388 13 6 0 1.045198 0.733868 1.519061 14 1 0 0.536252 1.252253 2.328210 15 6 0 1.029515 -0.732355 1.510492 16 1 0 0.499097 -1.249150 2.306720 17 1 0 -0.916474 -1.393108 -1.987769 18 1 0 -0.919476 1.395883 -1.987365 19 8 0 -2.017363 -1.150408 -0.205756 20 8 0 -2.018881 1.150288 -0.204761 21 6 0 -2.662824 -0.000671 0.339626 22 1 0 -3.726583 -0.001321 0.042179 23 1 0 -2.561797 -0.001049 1.428031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859725 0.000000 3 C 4.124544 3.616916 0.000000 4 C 3.635148 4.110118 1.330327 0.000000 5 H 1.088662 3.948252 4.774338 4.012562 0.000000 6 H 3.948231 1.088655 3.978603 4.747206 5.036654 7 C 2.596299 1.510653 3.834509 4.097585 3.576403 8 H 3.311292 2.128692 4.887700 5.187826 4.217795 9 H 3.357029 2.131423 3.417103 3.847777 4.266651 10 C 1.510666 2.596645 4.063247 3.800897 2.221948 11 H 2.126837 3.309922 3.725640 3.299341 2.539043 12 H 2.133137 3.358347 5.142093 4.831226 2.523499 13 C 1.339651 2.446904 3.974114 3.720948 2.109687 14 H 2.108085 3.405507 4.537104 4.154053 2.436137 15 C 2.447114 1.339615 3.703990 3.958851 3.440427 16 H 3.405657 2.108085 4.118053 4.503833 4.305240 17 H 4.591702 3.604151 1.078150 2.207409 5.336956 18 H 3.623476 4.581138 2.207426 1.078163 3.802287 19 O 4.558022 3.749881 1.388485 2.233494 5.250296 20 O 3.769077 4.544270 2.233562 1.388540 3.998427 21 C 4.560574 4.543982 2.218801 2.218739 5.005766 22 H 5.599151 5.581706 2.817424 2.817345 5.967433 23 H 4.544473 4.529880 3.078118 3.078107 4.987099 6 7 8 9 10 6 H 0.000000 7 C 2.221984 0.000000 8 H 2.543492 1.100053 0.000000 9 H 2.519068 1.099230 1.740298 0.000000 10 C 3.576556 1.560170 2.192408 2.190679 0.000000 11 H 4.214570 2.192041 2.912056 2.304239 1.099821 12 H 4.269284 2.190814 2.304694 2.860781 1.099310 13 C 3.440315 2.928421 3.676700 3.730141 2.508251 14 H 4.305234 4.014920 4.735128 4.796618 3.495947 15 C 2.109706 2.508110 3.199351 3.232962 2.928948 16 H 2.436267 3.495863 4.104123 4.132808 4.015327 17 H 3.766152 3.659183 4.605043 2.978170 4.179453 18 H 5.315217 4.215654 5.249299 3.928677 3.626254 19 O 3.962121 4.456079 5.476658 4.249800 4.815248 20 O 5.224469 4.843918 5.934722 4.844627 4.429063 21 C 4.974601 5.212292 6.278054 5.177709 5.186046 22 H 5.933710 6.214785 7.287600 6.072235 6.186609 23 H 4.960019 5.417581 6.426327 5.580227 5.397372 11 12 13 14 15 11 H 0.000000 12 H 1.740697 0.000000 13 C 3.198760 3.233418 0.000000 14 H 4.101836 4.134790 1.087415 0.000000 15 C 3.676328 3.730868 1.466332 2.202417 0.000000 16 H 4.733153 4.798582 2.202496 2.501771 1.087382 17 H 3.811311 5.197352 4.546432 5.266500 4.057252 18 H 2.872818 4.530074 4.073479 4.556748 4.534640 19 O 4.727850 5.912598 3.988078 4.326050 3.521894 20 O 4.143918 5.440085 3.540275 3.599311 3.972299 21 C 5.065803 6.256380 3.959803 3.969681 3.942037 22 H 5.957034 7.258087 5.048918 4.996913 5.030986 23 H 5.478962 6.423977 3.682227 3.461068 3.665942 16 17 18 19 20 16 H 0.000000 17 H 4.524070 0.000000 18 H 5.239056 2.788993 0.000000 19 O 3.557367 2.108657 3.295919 0.000000 20 O 4.290111 3.295950 2.108716 2.300697 0.000000 21 C 3.927582 3.225739 3.225603 1.426869 1.426789 22 H 4.953947 3.735569 3.735114 2.074441 2.074471 23 H 3.420369 4.038887 4.039005 2.070433 2.070348 21 22 23 21 C 0.000000 22 H 1.104562 0.000000 23 H 1.093083 1.810334 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7593097 0.7319125 0.7091578 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 605.5470405264 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000336 -0.000010 0.000258 Rot= 1.000000 0.000045 -0.000044 -0.000020 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.525287918 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638431. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-02 5.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-04 2.17D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 1.20D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.71D-10 3.30D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.14D-13 1.08D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.10D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000454116 0.000003459 0.000182382 2 6 0.000166463 -0.000008258 0.000020093 3 6 -0.000486999 0.000009407 -0.000254372 4 6 -0.000501237 0.000013463 -0.000252789 5 1 0.000050718 -0.000006208 0.000026024 6 1 0.000000777 0.000003912 -0.000003946 7 6 0.000589062 -0.000015283 0.000259780 8 1 -0.000023311 0.000064296 0.000084099 9 1 0.000142619 0.000008142 0.000086047 10 6 0.000022023 0.000007058 -0.000119678 11 1 -0.000024953 -0.000071939 0.000097527 12 1 -0.000103255 -0.000012013 -0.000066674 13 6 0.000420210 -0.000011741 0.000211366 14 1 0.000055799 -0.000005023 0.000021936 15 6 0.000144175 0.000016208 0.000042696 16 1 0.000000046 0.000004832 -0.000010753 17 1 -0.000055130 0.000005105 -0.000023980 18 1 -0.000058812 -0.000003023 -0.000022990 19 8 -0.000347721 0.000003769 -0.000186804 20 8 -0.000379068 0.000001267 -0.000176077 21 6 -0.000098145 -0.000005566 0.000069274 22 1 0.000012379 -0.000001447 0.000043467 23 1 0.000020244 -0.000000417 -0.000026627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589062 RMS 0.000169901 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 = 0.000000063 at pt 10 Maximum DWI gradient std dev = 0.079402155 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26429 NET REACTION COORDINATE UP TO THIS POINT = 11.15244 # 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 1.673525 1.429685 0.560308 2 6 0 1.648086 -1.429975 0.547118 3 6 0 -1.364778 -0.664010 -1.330353 4 6 0 -1.366257 0.666298 -1.329821 5 1 0 1.672930 2.518115 0.582564 6 1 0 1.620298 -2.518248 0.553824 7 6 0 2.422182 -0.780638 -0.575990 8 1 0 3.467014 -1.120220 -0.512816 9 1 0 2.057122 -1.182724 -1.531695 10 6 0 2.373761 0.778227 -0.609100 11 1 0 1.879420 1.116011 -1.532083 12 1 0 3.395038 1.179211 -0.676972 13 6 0 1.056106 0.733831 1.524352 14 1 0 0.553220 1.252186 2.337339 15 6 0 1.031980 -0.732298 1.510621 16 1 0 0.495904 -1.248800 2.303262 17 1 0 -0.930466 -1.392586 -1.995906 18 1 0 -0.934855 1.396397 -1.995636 19 8 0 -2.023272 -1.150458 -0.208978 20 8 0 -2.025469 1.150467 -0.207771 21 6 0 -2.664967 -0.000820 0.341269 22 1 0 -3.730917 -0.001803 0.051963 23 1 0 -2.555767 -0.001246 1.428908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859803 0.000000 3 C 4.146015 3.631659 0.000000 4 C 3.660004 4.123533 1.330308 0.000000 5 H 1.088658 3.948327 4.797170 4.040186 0.000000 6 H 3.948297 1.088649 3.987355 4.754888 5.036720 7 C 2.595609 1.510707 3.863124 4.124822 3.575667 8 H 3.297000 2.127887 4.921656 5.217246 4.201913 9 H 3.368724 2.133051 3.466843 3.896044 4.279475 10 C 1.510710 2.596073 4.071476 3.810473 2.222260 11 H 2.125767 3.295244 3.705939 3.282921 2.545636 12 H 2.134761 3.370176 5.145893 4.833138 2.518878 13 C 1.339701 2.446933 3.995494 3.744156 2.109765 14 H 2.108181 3.405527 4.560974 4.180397 2.436301 15 C 2.447212 1.339656 3.717558 3.971867 3.440537 16 H 3.405725 2.108172 4.123987 4.509383 4.305328 17 H 4.613048 3.621781 1.078152 2.207394 5.359082 18 H 3.652069 4.596255 2.207422 1.078175 3.834829 19 O 4.573319 3.758814 1.388427 2.233509 5.267531 20 O 3.788201 4.552312 2.233613 1.388516 4.021598 21 C 4.573493 4.548327 2.219152 2.219062 5.022013 22 H 5.613872 5.587354 2.819207 2.819096 5.986074 23 H 4.548510 4.526720 3.077536 3.077521 4.994533 6 7 8 9 10 6 H 0.000000 7 C 2.222338 0.000000 8 H 2.550012 1.100445 0.000000 9 H 2.514723 1.099233 1.740636 0.000000 10 C 3.575870 1.559968 2.192845 2.190152 0.000000 11 H 4.198332 2.192255 2.925763 2.305593 1.100167 12 H 4.282028 2.190354 2.306406 2.845928 1.099273 13 C 3.440386 2.927664 3.660606 3.743613 2.507948 14 H 4.305317 4.014085 4.716131 4.812477 3.495785 15 C 2.109786 2.507777 3.189698 3.241834 2.928358 16 H 2.436451 3.495685 4.095647 4.141095 4.014603 17 H 3.778178 3.692003 4.648824 3.030712 4.189698 18 H 5.324754 4.245536 5.282856 3.977315 3.640269 19 O 3.965894 4.475883 5.498770 4.289550 4.818073 20 O 5.227917 4.862751 5.951171 4.885090 4.433154 21 C 4.974547 5.227673 6.291558 5.215652 5.186414 22 H 5.934632 6.233902 7.306164 6.115876 6.189712 23 H 4.953845 5.422826 6.426218 5.607121 5.390853 11 12 13 14 15 11 H 0.000000 12 H 1.741352 0.000000 13 C 3.188370 3.242652 0.000000 14 H 4.092649 4.143347 1.087444 0.000000 15 C 3.659570 3.744793 1.466392 2.202465 0.000000 16 H 4.713419 4.814770 2.202579 2.501876 1.087396 17 H 3.795214 5.202279 4.567311 5.288965 4.072211 18 H 2.865945 4.531448 4.097955 4.583649 4.549024 19 O 4.703030 5.916457 4.004691 4.346808 3.530785 20 O 4.123488 5.440852 3.559486 3.624579 3.980662 21 C 5.040656 6.257231 3.973132 3.988865 3.945866 22 H 5.935873 7.259846 5.062081 5.014903 5.034529 23 H 5.448542 6.421860 3.687149 3.473059 3.662382 16 17 18 19 20 16 H 0.000000 17 H 4.531892 0.000000 18 H 5.246395 2.788987 0.000000 19 O 3.559111 2.108545 3.295948 0.000000 20 O 4.291747 3.295994 2.108644 2.300926 0.000000 21 C 3.924025 3.226127 3.225931 1.426959 1.426837 22 H 4.948672 3.737722 3.737056 2.074499 2.074545 23 H 3.410803 4.038165 4.038349 2.070485 2.070357 21 22 23 21 C 0.000000 22 H 1.104512 0.000000 23 H 1.093106 1.810236 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7574208 0.7274168 0.7052812 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 604.8414664011 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000267 -0.000015 0.000226 Rot= 1.000000 0.000064 -0.000037 -0.000033 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.525416596 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638431. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.19D-02 5.20D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-04 2.17D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.62D-07 1.19D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.79D-10 3.20D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.32D-13 1.10D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.14D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000530693 0.000006014 0.000187827 2 6 0.000088961 -0.000014749 -0.000071036 3 6 -0.000452459 0.000014977 -0.000239606 4 6 -0.000475645 0.000018847 -0.000238238 5 1 0.000063517 -0.000012173 0.000033455 6 1 -0.000014864 0.000009442 -0.000014504 7 6 0.000777954 -0.000026049 0.000308890 8 1 -0.000104654 0.000124024 0.000123206 9 1 0.000226342 0.000037568 0.000177281 10 6 -0.000135904 0.000014497 -0.000295323 11 1 -0.000025440 -0.000133652 0.000190710 12 1 -0.000223384 -0.000041375 -0.000104913 13 6 0.000478280 -0.000028854 0.000253044 14 1 0.000073967 -0.000010668 0.000025221 15 6 0.000043107 0.000030832 -0.000016339 16 1 -0.000014105 0.000010183 -0.000027754 17 1 -0.000049217 0.000004948 -0.000023293 18 1 -0.000055773 -0.000001614 -0.000022853 19 8 -0.000309920 0.000003818 -0.000173177 20 8 -0.000358384 0.000004563 -0.000159130 21 6 -0.000087375 -0.000007831 0.000065527 22 1 0.000005074 -0.000002159 0.000038388 23 1 0.000019231 -0.000000587 -0.000017381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777954 RMS 0.000191733 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 = 0.000000253 at pt 9 Maximum DWI gradient std dev = 0.139528650 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26405 NET REACTION COORDINATE UP TO THIS POINT = 11.41649 # 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 1.684124 1.429523 0.565367 2 6 0 1.648264 -1.430049 0.545846 3 6 0 -1.373326 -0.663623 -1.335023 4 6 0 -1.375385 0.666671 -1.334450 5 1 0 1.689546 2.517848 0.591200 6 1 0 1.614983 -2.518170 0.548911 7 6 0 2.437583 -0.780018 -0.566303 8 1 0 3.485621 -1.104443 -0.475118 9 1 0 2.101378 -1.194277 -1.527332 10 6 0 2.367675 0.777197 -0.613450 11 1 0 1.845785 1.099400 -1.527220 12 1 0 3.381722 1.190213 -0.710022 13 6 0 1.066416 0.733686 1.529368 14 1 0 0.570832 1.251873 2.346973 15 6 0 1.032040 -0.732215 1.509281 16 1 0 0.488921 -1.248323 2.297390 17 1 0 -0.940982 -1.391981 -2.002088 18 1 0 -0.947135 1.396981 -2.002082 19 8 0 -2.027571 -1.150462 -0.211404 20 8 0 -2.030624 1.150626 -0.210000 21 6 0 -2.666540 -0.000992 0.342555 22 1 0 -3.734114 -0.002403 0.059461 23 1 0 -2.551107 -0.001447 1.429563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859864 0.000000 3 C 4.164223 3.640754 0.000000 4 C 3.681283 4.132095 1.330296 0.000000 5 H 1.088646 3.948374 4.818016 4.065561 0.000000 6 H 3.948333 1.088634 3.989805 4.757369 5.036748 7 C 2.594311 1.510775 3.889410 4.149902 3.574255 8 H 3.278564 2.127032 4.954102 5.244490 4.181377 9 H 3.381984 2.135174 3.520248 3.948191 4.293909 10 C 1.510755 2.594890 4.073294 3.813470 2.222816 11 H 2.124627 3.276390 3.675305 3.255817 2.554234 12 H 2.136756 3.383468 5.141772 4.826393 2.513813 13 C 1.339794 2.446960 4.013670 3.764085 2.109901 14 H 2.108341 3.405529 4.583227 4.205128 2.436587 15 C 2.447304 1.339743 3.725662 3.979872 3.440653 16 H 3.405770 2.108319 4.123623 4.509224 4.305418 17 H 4.630755 3.632852 1.078148 2.207373 5.378809 18 H 3.676463 4.606531 2.207418 1.078184 3.864394 19 O 4.586544 3.763425 1.388369 2.233507 5.283714 20 O 3.805040 4.556907 2.233655 1.388503 4.043622 21 C 4.585226 4.549843 2.219403 2.219280 5.038042 22 H 5.627047 5.589699 2.820481 2.820328 6.004207 23 H 4.553207 4.522895 3.077106 3.077089 5.003282 6 7 8 9 10 6 H 0.000000 7 C 2.222959 0.000000 8 H 2.558622 1.100886 0.000000 9 H 2.509992 1.099191 1.741078 0.000000 10 C 3.574503 1.559496 2.193058 2.189247 0.000000 11 H 4.177368 2.192213 2.941582 2.307874 1.100528 12 H 4.296322 2.189489 2.308986 2.827201 1.099182 13 C 3.440464 2.926300 3.639949 3.759202 2.507356 14 H 4.305404 4.012545 4.691739 4.830782 3.495435 15 C 2.109922 2.507166 3.177491 3.252384 2.927153 16 H 2.436741 3.495330 4.085059 4.151076 4.013157 17 H 3.782704 3.721650 4.691389 3.085520 4.192953 18 H 5.329204 4.272833 5.313950 4.029074 3.646971 19 O 3.964455 4.494528 5.519688 4.333798 4.816191 20 O 5.227471 4.880493 5.965281 4.930251 4.432522 21 C 4.970936 5.242612 6.303592 5.258655 5.182938 22 H 5.931398 6.251888 7.322898 6.163720 6.188086 23 H 4.946286 5.429243 6.425456 5.640185 5.382806 11 12 13 14 15 11 H 0.000000 12 H 1.742172 0.000000 13 C 3.175514 3.253294 0.000000 14 H 4.081437 4.153327 1.087474 0.000000 15 C 3.638314 3.760590 1.466441 2.202509 0.000000 16 H 4.688339 4.833144 2.202661 2.502028 1.087411 17 H 3.768096 5.198358 4.584679 5.309414 4.081399 18 H 2.848587 4.522297 4.118918 4.608640 4.558538 19 O 4.668634 5.915052 4.019087 4.366716 3.535097 20 O 4.094415 5.435539 3.576436 3.649100 3.985087 21 C 5.006795 6.253668 3.985378 4.008484 3.946572 22 H 5.904811 7.256001 5.074204 5.033734 5.034960 23 H 5.411754 6.418437 3.692811 3.486969 3.657775 16 17 18 19 20 16 H 0.000000 17 H 4.533296 0.000000 18 H 5.248366 2.788968 0.000000 19 O 3.554766 2.108449 3.295957 0.000000 20 O 4.288364 3.296020 2.108601 2.301091 0.000000 21 C 3.915884 3.226415 3.226144 1.427037 1.426860 22 H 4.939096 3.739317 3.738380 2.074535 2.074599 23 H 3.398469 4.037613 4.037885 2.070531 2.070348 21 22 23 21 C 0.000000 22 H 1.104472 0.000000 23 H 1.093120 1.810162 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7564625 0.7240273 0.7023533 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 604.3318584877 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000189 -0.000018 0.000197 Rot= 1.000000 0.000072 -0.000028 -0.000049 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.525575066 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.19D-02 5.22D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-04 2.18D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-07 1.15D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.87D-10 3.34D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.49D-13 1.09D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.15D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000623345 0.000006036 0.000203201 2 6 0.000012365 -0.000019964 -0.000169378 3 6 -0.000432432 0.000023452 -0.000232953 4 6 -0.000467173 0.000024821 -0.000232360 5 1 0.000079880 -0.000017725 0.000042178 6 1 -0.000031636 0.000015057 -0.000027340 7 6 0.000998307 -0.000024987 0.000394066 8 1 -0.000179992 0.000185475 0.000166438 9 1 0.000305023 0.000060656 0.000267551 10 6 -0.000318774 0.000007199 -0.000470217 11 1 -0.000023090 -0.000192449 0.000272925 12 1 -0.000334255 -0.000065880 -0.000144886 13 6 0.000559410 -0.000048208 0.000300797 14 1 0.000095414 -0.000016475 0.000030724 15 6 -0.000062882 0.000044175 -0.000088498 16 1 -0.000030660 0.000015848 -0.000047465 17 1 -0.000044413 0.000004544 -0.000023464 18 1 -0.000055016 0.000000005 -0.000023755 19 8 -0.000279279 0.000004507 -0.000162159 20 8 -0.000351284 0.000008234 -0.000146456 21 6 -0.000079830 -0.000010432 0.000065128 22 1 -0.000001891 -0.000003137 0.000034789 23 1 0.000018860 -0.000000752 -0.000008866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998307 RMS 0.000230703 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 = 0.000000534 at pt 11 Maximum DWI gradient std dev = 0.154525740 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26482 NET REACTION COORDINATE UP TO THIS POINT = 11.68131 # 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 1.694074 1.429301 0.569942 2 6 0 1.647032 -1.430083 0.543591 3 6 0 -1.380035 -0.663193 -1.338710 4 6 0 -1.382786 0.667091 -1.338114 5 1 0 1.706134 2.517451 0.599673 6 1 0 1.607606 -2.517978 0.542457 7 6 0 2.452792 -0.778953 -0.556142 8 1 0 3.503355 -1.086141 -0.434551 9 1 0 2.148267 -1.205787 -1.522085 10 6 0 2.359563 0.775729 -0.618552 11 1 0 1.808943 1.080384 -1.521758 12 1 0 3.364943 1.201011 -0.745711 13 6 0 1.076203 0.733438 1.534018 14 1 0 0.588652 1.251309 2.356677 15 6 0 1.030532 -0.732077 1.506906 16 1 0 0.479485 -1.247650 2.289861 17 1 0 -0.949041 -1.391301 -2.006912 18 1 0 -0.957286 1.397630 -2.007262 19 8 0 -2.030724 -1.150438 -0.213265 20 8 0 -2.034803 1.150765 -0.211677 21 6 0 -2.667729 -0.001198 0.343606 22 1 0 -3.736548 -0.003124 0.065369 23 1 0 -2.547418 -0.001660 1.430098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859893 0.000000 3 C 4.179909 3.646137 0.000000 4 C 3.699826 4.137480 1.330287 0.000000 5 H 1.088623 3.948375 4.837176 4.089043 0.000000 6 H 3.948322 1.088610 3.988109 4.756433 5.036718 7 C 2.592317 1.510838 3.913615 4.173030 3.572071 8 H 3.257293 2.126263 4.984365 5.269214 4.157584 9 H 3.395079 2.137419 3.574486 4.001231 4.308113 10 C 1.510811 2.593045 4.071083 3.812446 2.223654 11 H 2.123711 3.254892 3.639114 3.223611 2.564410 12 H 2.138893 3.396495 5.132420 4.814244 2.508928 13 C 1.339938 2.446960 4.029423 3.781557 2.110099 14 H 2.108568 3.405483 4.604013 4.228399 2.436995 15 C 2.447395 1.339874 3.730029 3.984459 3.440776 16 H 3.405792 2.108533 4.118973 4.505163 4.305507 17 H 4.645647 3.639528 1.078142 2.207351 5.396534 18 H 3.697661 4.613598 2.207413 1.078191 3.891518 19 O 4.598107 3.765225 1.388319 2.233499 5.298904 20 O 3.820084 4.559289 2.233689 1.388499 4.064570 21 C 4.595963 4.549600 2.219590 2.219431 5.053695 22 H 5.638980 5.589976 2.821397 2.821196 6.021758 23 H 4.558265 4.518816 3.076801 3.076783 5.012807 6 7 8 9 10 6 H 0.000000 7 C 2.223841 0.000000 8 H 2.568768 1.101287 0.000000 9 H 2.505293 1.099076 1.741640 0.000000 10 C 3.572378 1.558725 2.192870 2.188018 0.000000 11 H 4.153279 2.191823 2.957513 2.311216 1.100808 12 H 4.310278 2.188199 2.312368 2.806374 1.099011 13 C 3.440536 2.924225 3.616241 3.774875 2.506463 14 H 4.305483 4.010174 4.663703 4.849176 3.494894 15 C 2.110123 2.506230 3.163775 3.263207 2.925299 16 H 2.437173 3.494761 4.073365 4.161433 4.010938 17 H 3.782212 3.748622 4.731730 3.140508 4.191708 18 H 5.330265 4.297894 5.342271 4.081377 3.649214 19 O 3.959637 4.511926 5.538874 4.379502 4.811339 20 O 5.224513 4.897038 5.977008 4.976805 4.429069 21 C 4.965099 5.256822 6.313866 5.303362 5.177163 22 H 5.925545 6.268661 7.337509 6.212685 6.183601 23 H 4.938014 5.436123 6.423774 5.675805 5.373989 11 12 13 14 15 11 H 0.000000 12 H 1.742968 0.000000 13 C 3.161494 3.264065 0.000000 14 H 4.069469 4.163548 1.087503 0.000000 15 C 3.614380 3.776319 1.466477 2.202541 0.000000 16 H 4.660005 4.851444 2.202744 2.502235 1.087423 17 H 3.735114 5.188562 4.599382 5.328114 4.086588 18 H 2.826373 4.506866 4.137257 4.631986 4.564696 19 O 4.629445 5.909825 4.031746 4.385672 3.536284 20 O 4.061484 5.426323 3.591654 3.672747 3.986842 21 C 4.968902 6.247003 3.996723 4.028057 3.945198 22 H 5.869023 7.248377 5.085472 5.052826 5.033334 23 H 5.372351 6.413780 3.698891 3.501916 3.652552 16 17 18 19 20 16 H 0.000000 17 H 4.530296 0.000000 18 H 5.246626 2.788943 0.000000 19 O 3.546299 2.108370 3.295959 0.000000 20 O 4.281558 3.296035 2.108580 2.301207 0.000000 21 C 3.904677 3.226641 3.226285 1.427107 1.426868 22 H 4.926676 3.740532 3.739279 2.074560 2.074644 23 H 3.384350 4.037196 4.037570 2.070581 2.070334 21 22 23 21 C 0.000000 22 H 1.104443 0.000000 23 H 1.093132 1.810115 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7563198 0.7214034 0.7000825 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 603.9670473414 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000133 -0.000020 0.000188 Rot= 1.000000 0.000073 -0.000017 -0.000055 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.525770956 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.36D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.20D-02 5.22D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-04 2.19D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.67D-07 1.11D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 7.95D-10 3.65D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.62D-13 1.07D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.13D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000708595 0.000002027 0.000220148 2 6 -0.000057496 -0.000022408 -0.000251385 3 6 -0.000420396 0.000033802 -0.000230671 4 6 -0.000472524 0.000032109 -0.000230799 5 1 0.000096633 -0.000022005 0.000049356 6 1 -0.000047157 0.000019476 -0.000040329 7 6 0.001191437 -0.000009335 0.000509372 8 1 -0.000221105 0.000229052 0.000204263 9 1 0.000366105 0.000072067 0.000321677 10 6 -0.000490051 -0.000025350 -0.000591210 11 1 -0.000042077 -0.000233104 0.000314147 12 1 -0.000397534 -0.000075485 -0.000176931 13 6 0.000645873 -0.000062813 0.000340168 14 1 0.000115862 -0.000021006 0.000037047 15 6 -0.000161041 0.000054914 -0.000163633 16 1 -0.000047648 0.000021102 -0.000066105 17 1 -0.000042017 0.000004863 -0.000024183 18 1 -0.000056206 0.000001621 -0.000024513 19 8 -0.000253507 0.000007106 -0.000153800 20 8 -0.000354274 0.000011909 -0.000137610 21 6 -0.000074708 -0.000013387 0.000066241 22 1 -0.000005517 -0.000004288 0.000032949 23 1 0.000018752 -0.000000870 -0.000004198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191437 RMS 0.000269539 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 = 0.000000526 at pt 15 Maximum DWI gradient std dev = 0.145340094 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 11.94663 # 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 1.703576 1.428998 0.574070 2 6 0 1.645043 -1.430093 0.540742 3 6 0 -1.385599 -0.662696 -1.341800 4 6 0 -1.389159 0.667577 -1.341200 5 1 0 1.722700 2.516897 0.607840 6 1 0 1.599067 -2.517682 0.535038 7 6 0 2.467695 -0.777518 -0.545648 8 1 0 3.519817 -1.066106 -0.392685 9 1 0 2.196251 -1.216662 -1.515752 10 6 0 2.350391 0.773785 -0.623893 11 1 0 1.771038 1.059561 -1.515516 12 1 0 3.345968 1.210983 -0.782215 13 6 0 1.085639 0.733095 1.538336 14 1 0 0.606539 1.250518 2.366263 15 6 0 1.028063 -0.731871 1.503833 16 1 0 0.468503 -1.246738 2.281211 17 1 0 -0.955605 -1.390526 -2.010940 18 1 0 -0.966186 1.398371 -2.011679 19 8 0 -2.033135 -1.150367 -0.214773 20 8 0 -2.038400 1.150917 -0.213018 21 6 0 -2.668680 -0.001409 0.344510 22 1 0 -3.738511 -0.003930 0.070282 23 1 0 -2.544339 -0.001858 1.430558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859884 0.000000 3 C 4.193894 3.649337 0.000000 4 C 3.716588 4.141052 1.330278 0.000000 5 H 1.088591 3.948324 4.855145 4.111253 0.000000 6 H 3.948256 1.088575 3.983934 4.753487 5.036623 7 C 2.589664 1.510911 3.936359 4.194821 3.569135 8 H 3.234021 2.125688 5.012651 5.291822 4.131415 9 H 3.407287 2.139755 3.628607 4.054132 4.321268 10 C 1.510890 2.590554 4.066509 3.809205 2.224770 11 H 2.123065 3.231478 3.600098 3.189182 2.575812 12 H 2.141142 3.408613 5.119721 4.798873 2.504529 13 C 1.340126 2.446938 4.043568 3.797452 2.110360 14 H 2.108862 3.405391 4.623714 4.250636 2.437536 15 C 2.447474 1.340046 3.732048 3.986932 3.440903 16 H 3.405774 2.108814 4.111570 4.498596 4.305593 17 H 4.658673 3.643628 1.078137 2.207330 5.412881 18 H 3.716808 4.618829 2.207407 1.078196 3.917025 19 O 4.608514 3.765375 1.388278 2.233487 5.313362 20 O 3.833957 4.560431 2.233717 1.388498 4.084799 21 C 4.606016 4.548390 2.219739 2.219535 5.069065 22 H 5.650079 5.589090 2.822081 2.821818 6.038904 23 H 4.563519 4.514705 3.076582 3.076561 5.022810 6 7 8 9 10 6 H 0.000000 7 C 2.224987 0.000000 8 H 2.580121 1.101654 0.000000 9 H 2.501004 1.098923 1.742347 0.000000 10 C 3.569505 1.557698 2.192308 2.186562 0.000000 11 H 4.126864 2.191080 2.972782 2.315599 1.101049 12 H 4.323165 2.186655 2.316698 2.784490 1.098809 13 C 3.440605 2.921476 3.590431 3.789785 2.505292 14 H 4.305557 4.007000 4.633112 4.866642 3.494184 15 C 2.110387 2.504994 3.149180 3.273772 2.922801 16 H 2.437744 3.494004 4.061141 4.171684 4.007948 17 H 3.778735 3.773837 4.770053 3.195252 4.187810 18 H 5.329330 4.321491 5.368335 4.133443 3.649074 19 O 3.952804 4.528351 5.556440 4.425455 4.804689 20 O 5.220094 4.912678 5.986757 5.023427 4.424086 21 C 4.957983 5.270396 6.322542 5.348362 5.170088 22 H 5.918166 6.284489 7.350230 6.261599 6.177495 23 H 4.929417 5.443118 6.421124 5.712241 5.364772 11 12 13 14 15 11 H 0.000000 12 H 1.743864 0.000000 13 C 3.146802 3.274511 0.000000 14 H 4.057182 4.173601 1.087532 0.000000 15 C 3.588552 3.791224 1.466502 2.202574 0.000000 16 H 4.629335 4.868755 2.202830 2.502514 1.087434 17 H 3.699047 5.175050 4.612354 5.345588 4.089303 18 H 2.802386 4.487914 4.153936 4.654213 4.568784 19 O 4.587749 5.901924 4.043213 4.403847 3.535489 20 O 4.026992 5.414704 3.605751 3.695716 3.986937 21 C 4.929143 6.238220 4.007447 4.047451 3.942526 22 H 5.831029 7.238274 5.096157 5.071945 5.030427 23 H 5.331833 6.408047 3.705201 3.517389 3.646964 16 17 18 19 20 16 H 0.000000 17 H 4.524524 0.000000 18 H 5.242503 2.788917 0.000000 19 O 3.535168 2.108308 3.295954 0.000000 20 O 4.272528 3.296043 2.108567 2.301291 0.000000 21 C 3.891474 3.226828 3.226375 1.427172 1.426866 22 H 4.912407 3.741484 3.739892 2.074580 2.074682 23 H 3.369059 4.036879 4.037351 2.070632 2.070316 21 22 23 21 C 0.000000 22 H 1.104421 0.000000 23 H 1.093143 1.810083 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568396 0.7192528 0.6982176 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 603.6991126396 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000093 -0.000021 0.000190 Rot= 1.000000 0.000074 -0.000004 -0.000050 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.526003752 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.36D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.20D-02 5.22D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-04 2.20D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.69D-07 1.08D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.04D-10 3.90D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.71D-13 1.04D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.14D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000784791 -0.000005297 0.000230639 2 6 -0.000111359 -0.000022597 -0.000318494 3 6 -0.000416847 0.000042185 -0.000230850 4 6 -0.000485818 0.000042311 -0.000231067 5 1 0.000112310 -0.000025567 0.000054628 6 1 -0.000060116 0.000022964 -0.000052659 7 6 0.001356752 0.000021180 0.000635531 8 1 -0.000240582 0.000258828 0.000233472 9 1 0.000414671 0.000082314 0.000354411 10 6 -0.000646816 -0.000074277 -0.000672724 11 1 -0.000070886 -0.000265277 0.000337091 12 1 -0.000435162 -0.000079525 -0.000200336 13 6 0.000728539 -0.000075135 0.000369118 14 1 0.000133997 -0.000024708 0.000043182 15 6 -0.000246381 0.000064096 -0.000238089 16 1 -0.000063550 0.000025878 -0.000083134 17 1 -0.000042250 0.000006038 -0.000025329 18 1 -0.000058543 0.000003139 -0.000025327 19 8 -0.000229185 0.000011439 -0.000148131 20 8 -0.000364153 0.000015731 -0.000130819 21 6 -0.000071080 -0.000017075 0.000068514 22 1 -0.000007152 -0.000005629 0.000032165 23 1 0.000018820 -0.000001018 -0.000001794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356752 RMS 0.000305164 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 = 0.000000470 at pt 31 Maximum DWI gradient std dev = 0.124470796 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 12.21211 # 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 1.712741 1.428614 0.577815 2 6 0 1.642761 -1.430075 0.537511 3 6 0 -1.390480 -0.662147 -1.344529 4 6 0 -1.394918 0.668120 -1.343923 5 1 0 1.739237 2.516184 0.615674 6 1 0 1.590010 -2.517277 0.526959 7 6 0 2.482334 -0.775707 -0.534900 8 1 0 3.534954 -1.044702 -0.350410 9 1 0 2.244663 -1.226512 -1.508311 10 6 0 2.340587 0.771392 -0.629218 11 1 0 1.732806 1.037169 -1.508310 12 1 0 3.325337 1.220007 -0.818796 13 6 0 1.094831 0.732652 1.542370 14 1 0 0.624423 1.249470 2.375678 15 6 0 1.025023 -0.731604 1.500235 16 1 0 0.456551 -1.245614 2.271707 17 1 0 -0.961377 -1.389676 -2.014558 18 1 0 -0.974365 1.399187 -2.015630 19 8 0 -2.035053 -1.150257 -0.216043 20 8 0 -2.041633 1.151085 -0.214133 21 6 0 -2.669478 -0.001624 0.345331 22 1 0 -3.740169 -0.004800 0.074561 23 1 0 -2.541651 -0.002043 1.430981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859829 0.000000 3 C 4.206741 3.651347 0.000000 4 C 3.732154 4.143635 1.330274 0.000000 5 H 1.088551 3.948212 4.872300 4.132589 0.000000 6 H 3.948127 1.088532 3.978353 4.749394 5.036454 7 C 2.586395 1.511008 3.958166 4.215713 3.565468 8 H 3.209260 2.125396 5.039297 5.312670 4.103391 9 H 3.418268 2.142221 3.682335 4.106483 4.332959 10 C 1.510980 2.587407 4.060487 3.804664 2.226135 11 H 2.122628 3.206366 3.559412 3.153709 2.588211 12 H 2.143480 3.419585 5.104686 4.781333 2.500698 13 C 1.340351 2.446908 4.056651 3.812309 2.110690 14 H 2.109227 3.405266 4.642634 4.272135 2.438235 15 C 2.447520 1.340261 3.732581 3.988054 3.441028 16 H 3.405698 2.109161 4.102331 4.490334 4.305677 17 H 4.670553 3.646399 1.078131 2.207313 5.428367 18 H 3.734618 4.623052 2.207402 1.078200 3.941457 19 O 4.618089 3.764633 1.388239 2.233468 5.327270 20 O 3.847016 4.560934 2.233742 1.388496 4.104517 21 C 4.615568 4.546736 2.219854 2.219603 5.084212 22 H 5.660580 5.587635 2.822581 2.822254 6.055746 23 H 4.568865 4.510751 3.076425 3.076395 5.033110 6 7 8 9 10 6 H 0.000000 7 C 2.226399 0.000000 8 H 2.592501 1.101999 0.000000 9 H 2.497393 1.098745 1.743170 0.000000 10 C 3.565874 1.556439 2.191448 2.184862 0.000000 11 H 4.098389 2.189940 2.987081 2.320829 1.101289 12 H 4.334710 2.184977 2.322117 2.762017 1.098603 13 C 3.440683 2.918110 3.563117 3.803563 2.503838 14 H 4.305636 4.003079 4.600649 4.882728 3.493305 15 C 2.110711 2.503493 3.134114 3.283870 2.919636 16 H 2.438443 3.493087 4.048757 4.181657 4.004157 17 H 3.773641 3.798090 4.806806 3.249862 4.182385 18 H 5.327238 4.344134 5.392542 4.184950 3.647626 19 O 3.944854 4.544089 5.572627 4.471213 4.796840 20 O 5.214876 4.927647 5.994863 5.069537 4.418180 21 C 4.950225 5.283481 6.329853 5.393062 5.162174 22 H 5.909992 6.299626 7.361345 6.310014 6.170362 23 H 4.920801 5.450108 6.417602 5.748701 5.355266 11 12 13 14 15 11 H 0.000000 12 H 1.744997 0.000000 13 C 3.131516 3.284475 0.000000 14 H 4.044619 4.183356 1.087560 0.000000 15 C 3.561019 3.805014 1.466525 2.202620 0.000000 16 H 4.596570 4.884714 2.202923 2.502886 1.087445 17 H 3.661213 5.159090 4.624284 5.362277 4.090552 18 H 2.777986 4.466762 4.169557 4.675695 4.571557 19 O 4.544398 5.891964 4.053830 4.421371 3.533405 20 O 3.991775 5.401365 3.619088 3.718152 3.985970 21 C 4.888269 6.227790 4.017721 4.066611 3.939037 22 H 5.791773 7.226314 5.106419 5.090971 5.026713 23 H 5.290593 6.401285 3.711628 3.533095 3.641184 16 17 18 19 20 16 H 0.000000 17 H 4.517006 0.000000 18 H 5.236770 2.788893 0.000000 19 O 3.522227 2.108259 3.295942 0.000000 20 O 4.261982 3.296050 2.108556 2.301352 0.000000 21 C 3.876918 3.226975 3.226424 1.427232 1.426859 22 H 4.896889 3.742189 3.740287 2.074594 2.074714 23 H 3.352984 4.036648 4.037197 2.070682 2.070295 21 22 23 21 C 0.000000 22 H 1.104403 0.000000 23 H 1.093150 1.810062 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7579226 0.7174014 0.6966093 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 603.4995065112 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000059 -0.000023 0.000195 Rot= 1.000000 0.000070 0.000004 -0.000049 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.526269633 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.36D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.20D-02 5.21D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-04 2.20D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.71D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.15D-10 4.11D-06. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-13 1.02D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.18D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000849210 -0.000014445 0.000234396 2 6 -0.000141457 -0.000019305 -0.000374567 3 6 -0.000425550 0.000050503 -0.000234964 4 6 -0.000506388 0.000051756 -0.000235111 5 1 0.000126317 -0.000028644 0.000058429 6 1 -0.000069636 0.000025852 -0.000064377 7 6 0.001491759 0.000068597 0.000761297 8 1 -0.000247891 0.000280730 0.000255307 9 1 0.000445297 0.000084652 0.000378114 10 6 -0.000792598 -0.000130383 -0.000729091 11 1 -0.000079992 -0.000288278 0.000354168 12 1 -0.000463171 -0.000082643 -0.000217262 13 6 0.000804454 -0.000088007 0.000389665 14 1 0.000149853 -0.000028350 0.000048782 15 6 -0.000315452 0.000071183 -0.000311260 16 1 -0.000077496 0.000029986 -0.000098955 17 1 -0.000043284 0.000007171 -0.000026301 18 1 -0.000061791 0.000004411 -0.000026411 19 8 -0.000208520 0.000015579 -0.000142770 20 8 -0.000376423 0.000018746 -0.000123458 21 6 -0.000068293 -0.000020905 0.000072639 22 1 -0.000007965 -0.000006962 0.000032039 23 1 0.000019019 -0.000001244 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001491759 RMS 0.000336969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000570 at pt 31 Maximum DWI gradient std dev = 0.110648745 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 12.47765 # 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 1.721686 1.428156 0.581212 2 6 0 1.640479 -1.430003 0.534031 3 6 0 -1.395071 -0.661558 -1.347089 4 6 0 -1.400440 0.668704 -1.346464 5 1 0 1.755879 2.515312 0.623212 6 1 0 1.580740 -2.516730 0.518307 7 6 0 2.496790 -0.773507 -0.523901 8 1 0 3.548825 -1.022129 -0.308164 9 1 0 2.293085 -1.235333 -1.499630 10 6 0 2.330478 0.768592 -0.634392 11 1 0 1.695220 1.013594 -1.500256 12 1 0 3.303546 1.227985 -0.854776 13 6 0 1.103967 0.732111 1.546190 14 1 0 0.642517 1.248158 2.385006 15 6 0 1.021635 -0.731271 1.496201 16 1 0 0.443849 -1.244270 2.261420 17 1 0 -0.966849 -1.388763 -2.018021 18 1 0 -0.982302 1.400065 -2.019363 19 8 0 -2.036662 -1.150130 -0.217153 20 8 0 -2.044687 1.151250 -0.215088 21 6 0 -2.670183 -0.001867 0.346135 22 1 0 -3.741647 -0.005758 0.078514 23 1 0 -2.539175 -0.002247 1.431411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859702 0.000000 3 C 4.218937 3.652901 0.000000 4 C 3.747048 4.145844 1.330273 0.000000 5 H 1.088505 3.948010 4.889078 4.153544 0.000000 6 H 3.947905 1.088482 3.972005 4.744660 5.036182 7 C 2.582514 1.511117 3.979542 4.236151 3.561061 8 H 3.183288 2.125426 5.064730 5.332186 4.073771 9 H 3.427911 2.144660 3.735636 4.158237 4.343085 10 C 1.511074 2.583627 4.053761 3.799575 2.227726 11 H 2.122515 3.180014 3.518451 3.118607 2.601529 12 H 2.145788 3.429209 5.088197 4.762566 2.497385 13 C 1.340612 2.446845 4.069223 3.826685 2.111087 14 H 2.109663 3.405082 4.661257 4.293403 2.439093 15 C 2.447530 1.340510 3.732242 3.988373 3.441152 16 H 3.405559 2.109572 4.091763 4.480814 4.305765 17 H 4.681802 3.648675 1.078123 2.207297 5.443451 18 H 3.751710 4.626887 2.207401 1.078202 3.965427 19 O 4.627108 3.763506 1.388199 2.233446 5.340885 20 O 3.859577 4.561194 2.233764 1.388494 4.124041 21 C 4.624796 4.544963 2.219935 2.219641 5.099312 22 H 5.670699 5.585987 2.822913 2.822537 6.072502 23 H 4.574257 4.507026 3.076317 3.076277 5.043686 6 7 8 9 10 6 H 0.000000 7 C 2.228042 0.000000 8 H 2.605810 1.102331 0.000000 9 H 2.494290 1.098556 1.744114 0.000000 10 C 3.561483 1.554972 2.190315 2.183060 0.000000 11 H 4.068279 2.188496 3.000184 2.327040 1.101498 12 H 4.344688 2.183187 2.328510 2.739490 1.098396 13 C 3.440759 2.914124 3.534589 3.816000 2.502119 14 H 4.305718 3.998399 4.566617 4.897193 3.492271 15 C 2.111099 2.501734 3.118817 3.293276 2.915833 16 H 2.439287 3.492019 4.036457 4.191092 3.999589 17 H 3.767689 3.822006 4.842453 3.304457 4.176239 18 H 5.324494 4.366337 5.415380 4.235989 3.645739 19 O 3.936254 4.559399 5.587695 4.516493 4.788266 20 O 5.209191 4.942172 6.001634 5.114889 4.411837 21 C 4.942118 5.296225 6.336016 5.437123 5.153799 22 H 5.901373 6.314304 7.371127 6.357702 6.162674 23 H 4.912238 5.457016 6.413269 5.784655 5.345582 11 12 13 14 15 11 H 0.000000 12 H 1.746230 0.000000 13 C 3.116031 3.293733 0.000000 14 H 4.032178 4.192573 1.087590 0.000000 15 C 3.532283 3.817446 1.466548 2.202690 0.000000 16 H 4.562246 4.899040 2.203041 2.503386 1.087458 17 H 3.622984 5.141671 4.635729 5.378667 4.090980 18 H 2.754625 4.444589 4.184716 4.696975 4.573570 19 O 4.500556 5.880461 4.063959 4.438583 3.530469 20 O 3.956957 5.386899 3.632051 3.740447 3.984310 21 C 4.847377 6.216121 4.027786 4.085773 3.934997 22 H 5.752488 7.213037 5.116493 5.110099 5.022456 23 H 5.249448 6.393552 3.718189 3.549087 3.635250 16 17 18 19 20 16 H 0.000000 17 H 4.508277 0.000000 18 H 5.229868 2.788871 0.000000 19 O 3.507866 2.108215 3.295925 0.000000 20 O 4.250226 3.296053 2.108548 2.301395 0.000000 21 C 3.861227 3.227082 3.226443 1.427288 1.426848 22 H 4.880304 3.742681 3.740509 2.074604 2.074740 23 H 3.336161 4.036485 4.037098 2.070729 2.070273 21 22 23 21 C 0.000000 22 H 1.104388 0.000000 23 H 1.093154 1.810050 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7594932 0.7157084 0.6951357 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 603.3451435047 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000037 -0.000024 0.000206 Rot= 1.000000 0.000064 0.000007 -0.000050 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.526560784 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.36D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.20D-02 5.20D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.89D-04 2.21D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.73D-07 1.01D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.26D-10 4.28D-06. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.90D-13 9.91D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.19D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000890236 -0.000024378 0.000228276 2 6 -0.000147401 -0.000012977 -0.000411227 3 6 -0.000442427 0.000058380 -0.000242373 4 6 -0.000534277 0.000059742 -0.000243461 5 1 0.000137235 -0.000031893 0.000059610 6 1 -0.000075157 0.000028960 -0.000074097 7 6 0.001580172 0.000114319 0.000866518 8 1 -0.000252429 0.000294456 0.000266475 9 1 0.000457392 0.000084783 0.000392046 10 6 -0.000886683 -0.000187435 -0.000748377 11 1 -0.000081576 -0.000300056 0.000359805 12 1 -0.000474528 -0.000085031 -0.000222684 13 6 0.000866076 -0.000099406 0.000398638 14 1 0.000162760 -0.000032113 0.000052015 15 6 -0.000364611 0.000078291 -0.000373136 16 1 -0.000087834 0.000034415 -0.000112994 17 1 -0.000043480 0.000008302 -0.000026863 18 1 -0.000065879 0.000005534 -0.000027836 19 8 -0.000192936 0.000019144 -0.000136351 20 8 -0.000389375 0.000020757 -0.000115897 21 6 -0.000066290 -0.000024232 0.000078771 22 1 -0.000008333 -0.000008136 0.000032435 23 1 0.000019343 -0.000001427 0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001580172 RMS 0.000359368 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 = 0.000000588 at pt 12 Maximum DWI gradient std dev = 0.101605883 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 12.74321 # 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 1.730536 1.427614 0.584290 2 6 0 1.638356 -1.429868 0.530418 3 6 0 -1.399624 -0.660923 -1.349606 4 6 0 -1.406010 0.669338 -1.348971 5 1 0 1.772771 2.514266 0.630463 6 1 0 1.571412 -2.516025 0.509177 7 6 0 2.511106 -0.770977 -0.512644 8 1 0 3.561471 -0.998627 -0.266176 9 1 0 2.341244 -1.243212 -1.489665 10 6 0 2.320329 0.765394 -0.639333 11 1 0 1.658802 0.989084 -1.491415 12 1 0 3.281007 1.234865 -0.889793 13 6 0 1.113193 0.731481 1.549848 14 1 0 0.660982 1.246599 2.394287 15 6 0 1.018035 -0.730852 1.491809 16 1 0 0.430529 -1.242662 2.250415 17 1 0 -0.972216 -1.387770 -2.021432 18 1 0 -0.990373 1.401015 -2.023077 19 8 0 -2.038083 -1.149983 -0.218159 20 8 0 -2.047709 1.151419 -0.215948 21 6 0 -2.670838 -0.002134 0.346970 22 1 0 -3.743034 -0.006819 0.082366 23 1 0 -2.536770 -0.002458 1.431873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859476 0.000000 3 C 4.230820 3.654462 0.000000 4 C 3.761701 4.148124 1.330276 0.000000 5 H 1.088452 3.947692 4.905771 4.174514 0.000000 6 H 3.947563 1.088426 3.965291 4.739652 5.035780 7 C 2.578053 1.511227 4.000803 4.256495 3.555932 8 H 3.156305 2.125771 5.089237 5.350740 4.042749 9 H 3.436214 2.147004 3.788505 4.209460 4.351637 10 C 1.511173 2.579260 4.046841 3.794524 2.229519 11 H 2.122735 3.152706 3.478017 3.084737 2.615633 12 H 2.148030 3.437456 5.070872 4.743288 2.494557 13 C 1.340902 2.446725 4.081650 3.841015 2.111548 14 H 2.110166 3.404812 4.679900 4.314819 2.440109 15 C 2.447494 1.340781 3.731435 3.988303 3.441269 16 H 3.405343 2.110043 4.080200 4.470369 4.305852 17 H 4.692658 3.650863 1.078116 2.207278 5.458332 18 H 3.768609 4.630816 2.207405 1.078204 3.989432 19 O 4.635776 3.762301 1.388158 2.233424 5.354390 20 O 3.871924 4.561489 2.233780 1.388496 4.143650 21 C 4.633853 4.543262 2.219990 2.219658 5.114519 22 H 5.680624 5.584370 2.823113 2.822694 6.089367 23 H 4.579673 4.503532 3.076248 3.076203 5.054533 6 7 8 9 10 6 H 0.000000 7 C 2.229873 0.000000 8 H 2.619925 1.102650 0.000000 9 H 2.491599 1.098376 1.745194 0.000000 10 C 3.556356 1.553346 2.188938 2.181284 0.000000 11 H 4.036806 2.186831 3.012035 2.334283 1.101680 12 H 4.353046 2.181374 2.335818 2.717327 1.098196 13 C 3.440822 2.909539 3.505037 3.827030 2.500169 14 H 4.305794 3.992972 4.531218 4.909941 3.491109 15 C 2.111548 2.499740 3.103430 3.301905 2.911441 16 H 2.440282 3.490814 4.024373 4.199884 3.994280 17 H 3.761248 3.845830 4.877159 3.358972 4.169793 18 H 5.321490 4.388544 5.437303 4.286739 3.644106 19 O 3.927282 4.574439 5.601805 4.561132 4.779311 20 O 5.203267 4.956453 6.007339 5.159410 4.405454 21 C 4.933827 5.308729 6.341185 5.480371 5.145255 22 H 5.892506 6.328685 7.379767 6.404560 6.154798 23 H 4.903728 5.463774 6.408141 5.819783 5.335814 11 12 13 14 15 11 H 0.000000 12 H 1.747542 0.000000 13 C 3.100537 3.302221 0.000000 14 H 4.020030 4.201172 1.087621 0.000000 15 C 3.502626 3.828461 1.466575 2.202786 0.000000 16 H 4.526658 4.911646 2.203193 2.504042 1.087472 17 H 3.585054 5.123351 4.646956 5.394980 4.090905 18 H 2.733218 4.422287 4.199888 4.718466 4.575258 19 O 4.456877 5.867820 4.073855 4.455719 3.526970 20 O 3.923187 5.371800 3.644953 3.762897 3.982231 21 C 4.807074 6.203564 4.037821 4.105103 3.930582 22 H 5.713882 7.198891 5.126552 5.129464 5.017822 23 H 5.208800 6.384953 3.724891 3.565389 3.629159 16 17 18 19 20 16 H 0.000000 17 H 4.498603 0.000000 18 H 5.222138 2.788844 0.000000 19 O 3.492348 2.108176 3.295909 0.000000 20 O 4.237479 3.296049 2.108548 2.301423 0.000000 21 C 3.844540 3.227171 3.226440 1.427343 1.426833 22 H 4.862754 3.743050 3.740593 2.074608 2.074761 23 H 3.318581 4.036364 4.037049 2.070775 2.070248 21 22 23 21 C 0.000000 22 H 1.104374 0.000000 23 H 1.093156 1.810045 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614872 0.7140738 0.6937097 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 603.2187968255 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.14D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000024 -0.000025 0.000220 Rot= 1.000000 0.000061 0.000009 -0.000046 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.526866866 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-02 5.19D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.89D-04 2.21D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.76D-07 1.04D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.36D-10 4.45D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.99D-13 9.62D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.20D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000905117 -0.000034778 0.000212830 2 6 -0.000132894 -0.000006540 -0.000424689 3 6 -0.000460763 0.000064715 -0.000250069 4 6 -0.000566667 0.000066706 -0.000253422 5 1 0.000144147 -0.000035279 0.000057998 6 1 -0.000076442 0.000032260 -0.000080604 7 6 0.001621603 0.000147805 0.000936530 8 1 -0.000257983 0.000299389 0.000264601 9 1 0.000455432 0.000090600 0.000398395 10 6 -0.000919899 -0.000236919 -0.000736576 11 1 -0.000079022 -0.000305180 0.000360355 12 1 -0.000472075 -0.000088467 -0.000215441 13 6 0.000905018 -0.000108016 0.000395215 14 1 0.000171261 -0.000035499 0.000052318 15 6 -0.000391138 0.000086848 -0.000416905 16 1 -0.000093368 0.000039164 -0.000123921 17 1 -0.000044087 0.000009520 -0.000027539 18 1 -0.000070290 0.000006315 -0.000029265 19 8 -0.000179604 0.000022753 -0.000129113 20 8 -0.000405012 0.000022512 -0.000111103 21 6 -0.000064795 -0.000027192 0.000085813 22 1 -0.000008399 -0.000009288 0.000033224 23 1 0.000019858 -0.000001429 0.000001367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621603 RMS 0.000370679 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 = 0.000000572 at pt 12 Maximum DWI gradient std dev = 0.096163176 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 13.00879 # 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 1.739347 1.426978 0.587086 2 6 0 1.636528 -1.429675 0.526766 3 6 0 -1.404295 -0.660232 -1.352155 4 6 0 -1.411828 0.670029 -1.351546 5 1 0 1.789945 2.513030 0.637408 6 1 0 1.562219 -2.515163 0.499702 7 6 0 2.525351 -0.768177 -0.501143 8 1 0 3.572967 -0.974404 -0.224625 9 1 0 2.389015 -1.250122 -1.478482 10 6 0 2.310326 0.761811 -0.643975 11 1 0 1.623702 0.963716 -1.481738 12 1 0 3.257978 1.240697 -0.923697 13 6 0 1.122550 0.730767 1.553364 14 1 0 0.679797 1.244802 2.403495 15 6 0 1.014346 -0.730338 1.487124 16 1 0 0.416765 -1.240768 2.238777 17 1 0 -0.977652 -1.386684 -2.024883 18 1 0 -0.998844 1.402042 -2.026919 19 8 0 -2.039387 -1.149809 -0.219090 20 8 0 -2.050819 1.151603 -0.216773 21 6 0 -2.671470 -0.002420 0.347867 22 1 0 -3.744390 -0.008003 0.086283 23 1 0 -2.534330 -0.002651 1.432385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859140 0.000000 3 C 4.242592 3.656363 0.000000 4 C 3.776396 4.150818 1.330283 0.000000 5 H 1.088394 3.947240 4.922512 4.195705 0.000000 6 H 3.947086 1.088365 3.958578 4.734715 5.035231 7 C 2.573082 1.511351 4.022187 4.277032 3.550133 8 H 3.128526 2.126419 5.113039 5.368640 4.010545 9 H 3.443183 2.149300 3.840980 4.260223 4.358577 10 C 1.511283 2.574344 4.040066 3.789922 2.231481 11 H 2.123209 3.124512 3.438425 3.052482 2.630360 12 H 2.150210 3.444390 5.053107 4.723961 2.492188 13 C 1.341209 2.446546 4.094125 3.855550 2.112073 14 H 2.110729 3.404450 4.698670 4.336542 2.441289 15 C 2.447389 1.341071 3.730448 3.988157 3.441368 16 H 3.405023 2.110566 4.067932 4.459296 4.305927 17 H 4.703314 3.653313 1.078109 2.207252 5.473131 18 H 3.785674 4.635204 2.207413 1.078205 4.013761 19 O 4.644199 3.761247 1.388116 2.233405 5.367845 20 O 3.884247 4.562058 2.233793 1.388500 4.163481 21 C 4.642813 4.541796 2.220028 2.219660 5.129868 22 H 5.690461 5.582961 2.823217 2.822752 6.106407 23 H 4.585050 4.500289 3.076208 3.076164 5.065570 6 7 8 9 10 6 H 0.000000 7 C 2.231876 0.000000 8 H 2.634710 1.102947 0.000000 9 H 2.489403 1.098203 1.746402 0.000000 10 C 3.550524 1.551612 2.187364 2.179557 0.000000 11 H 4.004058 2.184947 3.022627 2.342390 1.101846 12 H 4.359833 2.179649 2.344054 2.695749 1.098007 13 C 3.440868 2.904424 3.474679 3.836658 2.498014 14 H 4.305860 3.986863 4.494700 4.920957 3.489839 15 C 2.112052 2.497553 3.088073 3.309789 2.906485 16 H 2.441419 3.489504 4.012594 4.208072 3.988252 17 H 3.754722 3.869802 4.911114 3.413451 4.163381 18 H 5.318585 4.411099 5.458683 4.337320 3.643218 19 O 3.918216 4.589339 5.615098 4.605092 4.770201 20 O 5.197360 4.970689 6.012232 5.203106 4.399321 21 C 4.925550 5.321104 6.345510 5.522754 5.136739 22 H 5.883609 6.342916 7.387443 6.450581 6.146989 23 H 4.895337 5.470369 6.402271 5.853944 5.326009 11 12 13 14 15 11 H 0.000000 12 H 1.748995 0.000000 13 C 3.085006 3.309971 0.000000 14 H 4.008117 4.209185 1.087651 0.000000 15 C 3.472071 3.838088 1.466603 2.202916 0.000000 16 H 4.489842 4.922540 2.203378 2.504871 1.087485 17 H 3.547736 5.104537 4.658144 5.411321 4.090604 18 H 2.714240 4.400416 4.215370 4.740372 4.576950 19 O 4.413558 5.854320 4.083626 4.472815 3.523125 20 O 3.890700 5.356398 3.657972 3.785599 3.979975 21 C 4.767534 6.190360 4.047885 4.124580 3.925941 22 H 5.676208 7.184181 5.136654 5.149022 5.012952 23 H 5.168676 6.375568 3.731663 3.581872 3.622931 16 17 18 19 20 16 H 0.000000 17 H 4.488261 0.000000 18 H 5.213881 2.788808 0.000000 19 O 3.475927 2.108147 3.295894 0.000000 20 O 4.223996 3.296035 2.108554 2.301441 0.000000 21 C 3.827041 3.227251 3.226422 1.427399 1.426813 22 H 4.844394 3.743344 3.740571 2.074610 2.074780 23 H 3.300328 4.036273 4.037037 2.070823 2.070220 21 22 23 21 C 0.000000 22 H 1.104361 0.000000 23 H 1.093155 1.810045 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7638530 0.7124289 0.6922712 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 603.1081711211 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.18D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000015 -0.000026 0.000235 Rot= 1.000000 0.000061 0.000009 -0.000043 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.527177307 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-02 5.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.89D-04 2.21D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.78D-07 1.08D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.46D-10 4.59D-06. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.08D-13 9.73D-08. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.21D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000894858 -0.000044783 0.000190964 2 6 -0.000096926 -0.000001248 -0.000417331 3 6 -0.000479286 0.000070461 -0.000257353 4 6 -0.000600254 0.000072103 -0.000262845 5 1 0.000146496 -0.000038265 0.000054255 6 1 -0.000073282 0.000035207 -0.000083739 7 6 0.001620801 0.000173186 0.000969664 8 1 -0.000263011 0.000295514 0.000250827 9 1 0.000437693 0.000096886 0.000401597 10 6 -0.000905506 -0.000274977 -0.000701495 11 1 -0.000059699 -0.000302206 0.000357083 12 1 -0.000461182 -0.000093094 -0.000198231 13 6 0.000915994 -0.000114430 0.000381165 14 1 0.000174275 -0.000038239 0.000050147 15 6 -0.000394171 0.000094869 -0.000442389 16 1 -0.000093871 0.000043384 -0.000131168 17 1 -0.000046389 0.000010296 -0.000028786 18 1 -0.000074735 0.000006790 -0.000030602 19 8 -0.000166834 0.000026225 -0.000121256 20 8 -0.000423921 0.000024156 -0.000109828 21 6 -0.000063368 -0.000030083 0.000093205 22 1 -0.000008261 -0.000010506 0.000034339 23 1 0.000020579 -0.000001248 0.000001778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620801 RMS 0.000371596 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 = 0.000000579 at pt 12 Maximum DWI gradient std dev = 0.093880534 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 13.27436 # 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 1.748144 1.426244 0.589618 2 6 0 1.635156 -1.429424 0.523168 3 6 0 -1.409269 -0.659475 -1.354835 4 6 0 -1.418113 0.670788 -1.354282 5 1 0 1.807402 2.511598 0.644037 6 1 0 1.553376 -2.514139 0.489985 7 6 0 2.539629 -0.765142 -0.489380 8 1 0 3.583451 -0.949630 -0.183627 9 1 0 2.436292 -1.256134 -1.466070 10 6 0 2.300673 0.757876 -0.648261 11 1 0 1.590353 0.937668 -1.471353 12 1 0 3.234794 1.245530 -0.956205 13 6 0 1.132062 0.729970 1.556748 14 1 0 0.698947 1.242765 2.412613 15 6 0 1.010669 -0.729727 1.482188 16 1 0 0.402677 -1.238588 2.226541 17 1 0 -0.983466 -1.385489 -2.028554 18 1 0 -1.008017 1.403164 -2.031023 19 8 0 -2.040631 -1.149606 -0.219975 20 8 0 -2.054147 1.151804 -0.217610 21 6 0 -2.672099 -0.002742 0.348865 22 1 0 -3.745767 -0.009361 0.090443 23 1 0 -2.531738 -0.002830 1.432969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858675 0.000000 3 C 4.254454 3.658994 0.000000 4 C 3.791391 4.154294 1.330292 0.000000 5 H 1.088332 3.946636 4.939450 4.217322 0.000000 6 H 3.946452 1.088299 3.952266 4.730204 5.034510 7 C 2.567656 1.511488 4.044005 4.298101 3.543701 8 H 3.100167 2.127349 5.136455 5.386262 3.977371 9 H 3.448848 2.151491 3.893163 4.310680 4.363927 10 C 1.511406 2.568938 4.033832 3.786215 2.233583 11 H 2.123960 3.095682 3.400320 3.022548 2.645608 12 H 2.152290 3.450038 5.035401 4.705139 2.490211 13 C 1.341528 2.446298 4.106853 3.870529 2.112658 14 H 2.111348 3.403981 4.717706 4.358738 2.442636 15 C 2.447195 1.341372 3.729576 3.988231 3.441434 16 H 3.404575 2.111138 4.055216 4.447841 4.305980 17 H 4.714060 3.656555 1.078102 2.207223 5.488076 18 H 3.803250 4.640454 2.207422 1.078207 4.038707 19 O 4.652447 3.760581 1.388075 2.233387 5.381290 20 O 3.896710 4.563162 2.233803 1.388503 4.183663 21 C 4.651722 4.540733 2.220052 2.219647 5.145382 22 H 5.700281 5.581950 2.823242 2.822731 6.123674 23 H 4.590304 4.497323 3.076194 3.076150 5.076702 6 7 8 9 10 6 H 0.000000 7 C 2.234020 0.000000 8 H 2.650027 1.103215 0.000000 9 H 2.487623 1.098032 1.747734 0.000000 10 C 3.544029 1.549815 2.185630 2.177944 0.000000 11 H 3.970288 2.182878 3.031926 2.351257 1.101981 12 H 4.365059 2.178068 2.353118 2.675049 1.097823 13 C 3.440891 2.898835 3.443729 3.844874 2.495695 14 H 4.305912 3.980121 4.457288 4.930217 3.488494 15 C 2.112611 2.495207 3.072866 3.316886 2.901015 16 H 2.442696 3.488115 4.001215 4.215599 3.981550 17 H 3.748661 3.894366 4.944740 3.468122 4.157499 18 H 5.316153 4.434411 5.479971 4.387973 3.643605 19 O 3.909333 4.604256 5.627753 4.648327 4.761180 20 O 5.191729 4.985110 6.016617 5.246033 4.393757 21 C 4.917487 5.333481 6.349177 5.564229 5.128476 22 H 5.874902 6.357170 7.394366 6.495771 6.139526 23 H 4.887131 5.476798 6.395729 5.886980 5.316239 11 12 13 14 15 11 H 0.000000 12 H 1.750526 0.000000 13 C 3.069620 3.316959 0.000000 14 H 3.996609 4.216570 1.087682 0.000000 15 C 3.440879 3.846314 1.466633 2.203086 0.000000 16 H 4.452088 4.931693 2.203598 2.505895 1.087499 17 H 3.511705 5.085853 4.669585 5.427909 4.090466 18 H 2.698415 4.379672 4.231457 4.762914 4.578970 19 O 4.371122 5.840275 4.093352 4.489904 3.519103 20 O 3.860066 5.341086 3.671269 3.808657 3.977759 21 C 4.729277 6.176793 4.058016 4.144188 3.921188 22 H 5.640057 7.169271 5.146832 5.168730 5.007950 23 H 5.129451 6.365489 3.738416 3.598408 3.616553 16 17 18 19 20 16 H 0.000000 17 H 4.477590 0.000000 18 H 5.205359 2.788763 0.000000 19 O 3.458773 2.108127 3.295879 0.000000 20 O 4.209968 3.296018 2.108563 2.301451 0.000000 21 C 3.808837 3.227320 3.226392 1.427455 1.426791 22 H 4.825298 3.743553 3.740470 2.074610 2.074796 23 H 3.281410 4.036216 4.037052 2.070870 2.070190 21 22 23 21 C 0.000000 22 H 1.104350 0.000000 23 H 1.093153 1.810051 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7665425 0.7107023 0.6907560 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 603.0004108789 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.21D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000012 -0.000028 0.000251 Rot= 1.000000 0.000061 0.000009 -0.000041 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.527481083 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-02 5.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.89D-04 2.22D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.80D-07 1.09D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.57D-10 4.70D-06. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.17D-13 1.02D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.23D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000856740 -0.000053207 0.000162375 2 6 -0.000040643 0.000003290 -0.000387527 3 6 -0.000499516 0.000076073 -0.000265349 4 6 -0.000633193 0.000076510 -0.000271074 5 1 0.000143407 -0.000040751 0.000048353 6 1 -0.000065552 0.000037593 -0.000083022 7 6 0.001573996 0.000187685 0.000964500 8 1 -0.000266175 0.000280873 0.000224905 9 1 0.000406013 0.000099871 0.000398790 10 6 -0.000834454 -0.000299397 -0.000639061 11 1 -0.000029832 -0.000287048 0.000344657 12 1 -0.000437438 -0.000097118 -0.000171265 13 6 0.000894410 -0.000117533 0.000355261 14 1 0.000170919 -0.000040143 0.000045074 15 6 -0.000373929 0.000099906 -0.000445601 16 1 -0.000088881 0.000046836 -0.000134364 17 1 -0.000049107 0.000010474 -0.000030132 18 1 -0.000079078 0.000007027 -0.000031673 19 8 -0.000155788 0.000029278 -0.000113322 20 8 -0.000443897 0.000025362 -0.000110436 21 6 -0.000061616 -0.000032854 0.000101168 22 1 -0.000007888 -0.000011714 0.000035793 23 1 0.000021501 -0.000001015 0.000001950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001573996 RMS 0.000360894 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 = 0.000000559 at pt 32 Maximum DWI gradient std dev = 0.093742753 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 13.53992 # 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 1.756969 1.425399 0.591898 2 6 0 1.634414 -1.429120 0.519741 3 6 0 -1.414780 -0.658623 -1.357766 4 6 0 -1.425132 0.671639 -1.357287 5 1 0 1.825127 2.509958 0.650312 6 1 0 1.545133 -2.512960 0.480166 7 6 0 2.554056 -0.761931 -0.477332 8 1 0 3.593085 -0.924562 -0.143292 9 1 0 2.483008 -1.261398 -1.452414 10 6 0 2.291667 0.753620 -0.652114 11 1 0 1.559316 0.911233 -1.460450 12 1 0 3.211952 1.249386 -0.986941 13 6 0 1.141737 0.729094 1.559993 14 1 0 0.718346 1.240508 2.421567 15 6 0 1.007113 -0.729020 1.477056 16 1 0 0.388401 -1.236121 2.213757 17 1 0 -0.989975 -1.384153 -2.032628 18 1 0 -1.018268 1.404420 -2.035543 19 8 0 -2.041875 -1.149370 -0.220850 20 8 0 -2.057847 1.152026 -0.218499 21 6 0 -2.672746 -0.003118 0.350019 22 1 0 -3.747223 -0.010953 0.095065 23 1 0 -2.528850 -0.003004 1.433656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858060 0.000000 3 C 4.266654 3.662825 0.000000 4 C 3.807000 4.158996 1.330302 0.000000 5 H 1.088267 3.945852 4.956741 4.239582 0.000000 6 H 3.945634 1.088231 3.946853 4.726561 5.033591 7 C 2.561838 1.511634 4.066632 4.320114 3.536689 8 H 3.071505 2.128516 5.159882 5.404086 3.943528 9 H 3.453292 2.153518 3.945256 4.361105 4.367767 10 C 1.511541 2.563119 4.028663 3.783991 2.235776 11 H 2.124986 3.066602 3.364557 2.995827 2.661182 12 H 2.154226 3.454433 5.018432 4.687590 2.488559 13 C 1.341849 2.445964 4.120055 3.886212 2.113295 14 H 2.112016 3.403386 4.737118 4.381535 2.444138 15 C 2.446898 1.341678 3.729174 3.988880 3.441457 16 H 3.403982 2.111750 4.042369 4.436306 4.306001 17 H 4.725190 3.661151 1.078096 2.207199 5.503368 18 H 3.821757 4.647058 2.207430 1.078211 4.064594 19 O 4.660602 3.760564 1.388042 2.233368 5.394748 20 O 3.909514 4.565097 2.233812 1.388502 4.204318 21 C 4.660638 4.540255 2.220066 2.219624 5.161065 22 H 5.710174 5.581538 2.823205 2.822652 6.141203 23 H 4.595338 4.494643 3.076203 3.076150 5.087800 6 7 8 9 10 6 H 0.000000 7 C 2.236254 0.000000 8 H 2.665673 1.103455 0.000000 9 H 2.486138 1.097862 1.749151 0.000000 10 C 3.536936 1.547996 2.183778 2.176555 0.000000 11 H 3.935897 2.180712 3.039945 2.360846 1.102082 12 H 4.368745 2.176677 2.362849 2.655571 1.097642 13 C 3.440881 2.892834 3.412457 3.851709 2.493262 14 H 4.305942 3.972808 4.419293 4.937742 3.487107 15 C 2.113220 2.492739 3.057943 3.323174 2.895111 16 H 2.444112 3.486671 3.990331 4.222420 3.974256 17 H 3.743676 3.919982 4.978479 3.523255 4.152718 18 H 5.314666 4.458990 5.501758 4.439094 3.645968 19 O 3.900952 4.619358 5.639975 4.690828 4.752573 20 O 5.186687 4.999987 6.020872 5.288338 4.389193 21 C 4.909862 5.346005 6.352405 5.604804 5.120774 22 H 5.866632 6.371634 7.400785 6.540190 6.132784 23 H 4.879176 5.483044 6.388593 5.918756 5.306628 11 12 13 14 15 11 H 0.000000 12 H 1.752074 0.000000 13 C 3.054606 3.323156 0.000000 14 H 3.985688 4.223278 1.087711 0.000000 15 C 3.409442 3.853140 1.466662 2.203299 0.000000 16 H 4.413838 4.939094 2.203858 2.507138 1.087513 17 H 3.477797 5.068055 4.681552 5.444912 4.090897 18 H 2.686616 4.361005 4.248478 4.786285 4.581712 19 O 4.330274 5.826116 4.103098 4.506962 3.515097 20 O 3.832009 5.326421 3.685002 3.832105 3.975829 21 C 4.692993 6.163271 4.068225 4.163824 3.916441 22 H 5.606194 7.154671 5.157094 5.188456 5.002922 23 H 5.091638 6.354886 3.745015 3.614771 3.609988 16 17 18 19 20 16 H 0.000000 17 H 4.466948 0.000000 18 H 5.196896 2.788718 0.000000 19 O 3.441087 2.108117 3.295865 0.000000 20 O 4.195623 3.296001 2.108572 2.301453 0.000000 21 C 3.790045 3.227380 3.226356 1.427510 1.426771 22 H 4.805547 3.743685 3.740317 2.074611 2.074810 23 H 3.261823 4.036191 4.037084 2.070916 2.070158 21 22 23 21 C 0.000000 22 H 1.104339 0.000000 23 H 1.093150 1.810062 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694994 0.7088094 0.6890871 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.8800589304 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.24D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000020 -0.000030 0.000267 Rot= 1.000000 0.000063 0.000009 -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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.527767168 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-02 5.15D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.89D-04 2.23D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.82D-07 1.09D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.67D-10 4.77D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.24D-13 1.07D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.24D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000792774 -0.000059172 0.000129709 2 6 0.000028938 0.000005559 -0.000334968 3 6 -0.000519829 0.000081019 -0.000272654 4 6 -0.000663488 0.000080498 -0.000278571 5 1 0.000134468 -0.000042307 0.000040501 6 1 -0.000053588 0.000039086 -0.000077960 7 6 0.001483411 0.000183102 0.000918751 8 1 -0.000266302 0.000255145 0.000187499 9 1 0.000363415 0.000103129 0.000387731 10 6 -0.000703795 -0.000306992 -0.000551377 11 1 0.000002404 -0.000260132 0.000322828 12 1 -0.000398106 -0.000098965 -0.000135954 13 6 0.000837709 -0.000115685 0.000316438 14 1 0.000160091 -0.000040531 0.000037093 15 6 -0.000330704 0.000099803 -0.000423400 16 1 -0.000078027 0.000049195 -0.000132838 17 1 -0.000051860 0.000010643 -0.000031222 18 1 -0.000082922 0.000007092 -0.000032202 19 8 -0.000147349 0.000032249 -0.000107030 20 8 -0.000463433 0.000026396 -0.000111315 21 6 -0.000059273 -0.000035642 0.000109564 22 1 -0.000007144 -0.000012739 0.000037599 23 1 0.000022608 -0.000000751 0.000001776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001483411 RMS 0.000338909 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 = 0.000000517 at pt 24 Maximum DWI gradient std dev = 0.095733018 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 13.80546 # 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 1.765886 1.424436 0.593959 2 6 0 1.634515 -1.428787 0.516628 3 6 0 -1.421107 -0.657633 -1.361094 4 6 0 -1.433231 0.672625 -1.360702 5 1 0 1.843042 2.508112 0.656177 6 1 0 1.537834 -2.511660 0.470478 7 6 0 2.568753 -0.758643 -0.465001 8 1 0 3.602082 -0.899618 -0.103862 9 1 0 2.529019 -1.265988 -1.437600 10 6 0 2.283709 0.749085 -0.655412 11 1 0 1.531195 0.884786 -1.449182 12 1 0 3.190120 1.252285 -1.015455 13 6 0 1.151534 0.728151 1.563062 14 1 0 0.737733 1.238078 2.430191 15 6 0 1.003834 -0.728230 1.471810 16 1 0 0.374187 -1.233393 2.200552 17 1 0 -0.997540 -1.382618 -2.037313 18 1 0 -1.030068 1.405869 -2.040675 19 8 0 -2.043191 -1.149089 -0.221763 20 8 0 -2.062113 1.152285 -0.219492 21 6 0 -2.673429 -0.003569 0.351400 22 1 0 -3.748824 -0.012855 0.100437 23 1 0 -2.525468 -0.003176 1.434486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857293 0.000000 3 C 4.279505 3.668425 0.000000 4 C 3.823646 4.165497 1.330313 0.000000 5 H 1.088199 3.944887 4.974534 4.262720 0.000000 6 H 3.944630 1.088159 3.943019 4.724417 5.032469 7 C 2.555744 1.511783 4.090497 4.343580 3.529219 8 H 3.042992 2.129870 5.183783 5.422727 3.909540 9 H 3.456586 2.155376 3.997429 4.411752 4.370160 10 C 1.511677 2.557001 4.025233 3.784036 2.237997 11 H 2.126200 3.037714 3.332102 2.973326 2.676747 12 H 2.155989 3.457648 5.003066 4.672321 2.487182 13 C 1.342164 2.445543 4.133952 3.902882 2.113974 14 H 2.112718 3.402662 4.756905 4.404962 2.445776 15 C 2.446491 1.341980 3.729700 3.990589 3.441430 16 H 3.403238 2.112393 4.029875 4.425177 4.305983 17 H 4.737053 3.667760 1.078093 2.207182 5.519201 18 H 3.841744 4.655650 2.207438 1.078217 4.091786 19 O 4.668780 3.761513 1.388017 2.233354 5.408208 20 O 3.922925 4.568245 2.233818 1.388497 4.225553 21 C 4.669642 4.540588 2.220078 2.219599 5.176866 22 H 5.720262 5.581973 2.823132 2.822547 6.158984 23 H 4.600031 4.492248 3.076231 3.076160 5.098649 6 7 8 9 10 6 H 0.000000 7 C 2.238522 0.000000 8 H 2.681355 1.103659 0.000000 9 H 2.484936 1.097692 1.750585 0.000000 10 C 3.529364 1.546204 2.181864 2.175434 0.000000 11 H 3.901408 2.178531 3.046728 2.370995 1.102163 12 H 4.370964 2.175529 2.373057 2.637605 1.097462 13 C 3.440835 2.886539 3.381339 3.857205 2.490760 14 H 4.305946 3.965055 4.381286 4.943567 3.485699 15 C 2.113869 2.490207 3.043519 3.328669 2.888877 16 H 2.445648 3.485209 3.980080 4.228535 3.966487 17 H 3.740571 3.947145 5.012788 3.579088 4.149748 18 H 5.314795 4.485463 5.524792 4.491060 3.651225 19 O 3.893526 4.634830 5.652013 4.732550 4.744806 20 O 5.182679 5.015659 6.025510 5.330133 4.386202 21 C 4.903003 5.358836 6.355487 5.644439 5.114038 22 H 5.859156 6.386524 7.407017 6.583859 6.127260 23 H 4.871574 5.489069 6.380987 5.949068 5.297335 11 12 13 14 15 11 H 0.000000 12 H 1.753627 0.000000 13 C 3.040114 3.328558 0.000000 14 H 3.975416 4.229288 1.087735 0.000000 15 C 3.378183 3.858597 1.466693 2.203559 0.000000 16 H 4.375604 4.944772 2.204159 2.508599 1.087525 17 H 3.446958 5.052070 4.694312 5.462399 4.092390 18 H 2.679825 4.345648 4.266803 4.810604 4.585704 19 O 4.291788 5.812409 4.112894 4.523822 3.511363 20 O 3.807303 5.313145 3.699312 3.855815 3.974527 21 C 4.659414 6.150339 4.078466 4.183190 3.911868 22 H 5.575453 7.141060 5.167385 5.207857 4.998017 23 H 5.055743 6.344001 3.751229 3.630512 3.603203 16 17 18 19 20 16 H 0.000000 17 H 4.456837 0.000000 18 H 5.188992 2.788679 0.000000 19 O 3.423220 2.108113 3.295856 0.000000 20 O 4.181343 3.295985 2.108584 2.301452 0.000000 21 C 3.770914 3.227434 3.226325 1.427562 1.426753 22 H 4.785333 3.743766 3.740156 2.074613 2.074825 23 H 3.241650 4.036188 4.037124 2.070959 2.070129 21 22 23 21 C 0.000000 22 H 1.104329 0.000000 23 H 1.093146 1.810077 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7726402 0.7066482 0.6871697 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.7275806005 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.28D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000037 -0.000034 0.000284 Rot= 1.000000 0.000065 0.000009 -0.000039 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528025791 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-02 5.15D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-04 2.23D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.85D-07 1.08D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.77D-10 4.77D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.29D-13 1.10D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.25D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000709010 -0.000061595 0.000099586 2 6 0.000104310 0.000004044 -0.000263451 3 6 -0.000536075 0.000084900 -0.000277207 4 6 -0.000688079 0.000084589 -0.000284485 5 1 0.000120105 -0.000042213 0.000031677 6 1 -0.000038141 0.000038797 -0.000068481 7 6 0.001354408 0.000158348 0.000833910 8 1 -0.000260253 0.000219350 0.000142745 9 1 0.000308196 0.000105630 0.000366251 10 6 -0.000525284 -0.000294755 -0.000446108 11 1 0.000036456 -0.000223764 0.000292715 12 1 -0.000344982 -0.000097475 -0.000096512 13 6 0.000747209 -0.000108231 0.000266840 14 1 0.000141388 -0.000038730 0.000027287 15 6 -0.000265002 0.000092484 -0.000376742 16 1 -0.000061762 0.000049686 -0.000125944 17 1 -0.000054808 0.000011063 -0.000032030 18 1 -0.000086056 0.000006802 -0.000031919 19 8 -0.000141692 0.000035436 -0.000103781 20 8 -0.000481130 0.000027455 -0.000112734 21 6 -0.000055946 -0.000037856 0.000117680 22 1 -0.000005744 -0.000013528 0.000039744 23 1 0.000023874 -0.000000438 0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354408 RMS 0.000307855 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 = 0.000000462 at pt 32 Maximum DWI gradient std dev = 0.099966735 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 14.07094 # 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 1.774991 1.423354 0.595867 2 6 0 1.635749 -1.428477 0.514033 3 6 0 -1.428602 -0.656439 -1.365000 4 6 0 -1.442871 0.673810 -1.364718 5 1 0 1.861007 2.506087 0.661593 6 1 0 1.532000 -2.510321 0.461313 7 6 0 2.583822 -0.755436 -0.452463 8 1 0 3.610728 -0.875506 -0.065876 9 1 0 2.573818 -1.269949 -1.421850 10 6 0 2.277378 0.744345 -0.657968 11 1 0 1.506868 0.858895 -1.437772 12 1 0 3.170263 1.254236 -1.041103 13 6 0 1.161363 0.727162 1.565905 14 1 0 0.756644 1.235553 2.438230 15 6 0 1.001083 -0.727398 1.466596 16 1 0 0.360478 -1.230488 2.187189 17 1 0 -1.006641 -1.380793 -2.042896 18 1 0 -1.044064 1.407604 -2.046679 19 8 0 -2.044672 -1.148740 -0.222788 20 8 0 -2.067216 1.152601 -0.220663 21 6 0 -2.674163 -0.004118 0.353106 22 1 0 -3.750646 -0.015175 0.106968 23 1 0 -2.521302 -0.003353 1.435510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.856401 0.000000 3 C 4.293431 3.676554 0.000000 4 C 3.841920 4.174591 1.330325 0.000000 5 H 1.088131 3.943768 4.993013 4.287049 0.000000 6 H 3.943469 1.088085 3.941759 4.724715 5.031173 7 C 2.549575 1.511933 4.116074 4.369120 3.521521 8 H 3.015392 2.131341 5.208700 5.442998 3.876326 9 H 3.458784 2.157023 4.049566 4.462650 4.371187 10 C 1.511803 2.550770 4.024472 3.787442 2.240165 11 H 2.127485 3.009688 3.304318 2.956443 2.691838 12 H 2.157558 3.459787 4.990505 4.660753 2.486052 13 C 1.342459 2.445047 4.148792 3.920897 2.114677 14 H 2.113433 3.401825 4.776975 4.428977 2.447511 15 C 2.445984 1.342270 3.731801 3.994074 3.441354 16 H 3.402357 2.113047 4.018505 4.415253 4.305928 17 H 4.750136 3.677279 1.078092 2.207174 5.535838 18 H 3.863984 4.667119 2.207449 1.078227 4.120782 19 O 4.677146 3.763862 1.388002 2.233351 5.421644 20 O 3.937332 4.573149 2.233822 1.388492 4.247498 21 C 4.678844 4.542030 2.220098 2.219591 5.192693 22 H 5.730712 5.583581 2.823084 2.822479 6.176976 23 H 4.604197 4.490119 3.076259 3.076172 5.108901 6 7 8 9 10 6 H 0.000000 7 C 2.240744 0.000000 8 H 2.696601 1.103813 0.000000 9 H 2.483990 1.097513 1.751980 0.000000 10 C 3.521537 1.544501 2.179980 2.174574 0.000000 11 H 3.867657 2.176402 3.052289 2.381304 1.102225 12 H 4.371846 2.174670 2.383459 2.621492 1.097281 13 C 3.440754 2.880155 3.351215 3.861368 2.488252 14 H 4.305920 3.957110 4.344296 4.947714 3.484302 15 C 2.114541 2.487697 3.029960 3.333313 2.882486 16 H 2.447261 3.483776 3.970698 4.233863 3.958458 17 H 3.740533 3.976427 5.048170 3.635611 4.149580 18 H 5.317543 4.514624 5.550069 4.544092 3.660656 19 O 3.887735 4.650849 5.664171 4.773143 4.738488 20 O 5.180390 5.032543 6.031271 5.371293 4.385590 21 C 4.897405 5.372134 6.358830 5.682790 5.108837 22 H 5.853005 6.402065 7.413493 6.626506 6.123648 23 H 4.864484 5.494757 6.373116 5.977375 5.288575 11 12 13 14 15 11 H 0.000000 12 H 1.755141 0.000000 13 C 3.026352 3.333163 0.000000 14 H 3.965867 4.234579 1.087754 0.000000 15 C 3.347760 3.862741 1.466729 2.203860 0.000000 16 H 4.338211 4.948799 2.204496 2.510244 1.087533 17 H 3.420542 5.039195 4.708201 5.480413 4.095657 18 H 2.679386 4.335350 4.286919 4.835965 4.591727 19 O 4.256786 5.799955 4.122753 4.540181 3.508301 20 O 3.787044 5.302323 3.714370 3.879533 3.974380 21 C 4.629585 6.138777 4.088631 4.201781 3.907739 22 H 5.549025 7.129407 5.177586 5.226353 4.993473 23 H 5.022487 6.333170 3.756684 3.644896 3.596165 16 17 18 19 20 16 H 0.000000 17 H 4.448058 0.000000 18 H 5.182461 2.788651 0.000000 19 O 3.405792 2.108115 3.295860 0.000000 20 O 4.167800 3.295973 2.108602 2.301452 0.000000 21 C 3.751918 3.227490 3.226322 1.427611 1.426742 22 H 4.765044 3.743848 3.740065 2.074622 2.074845 23 H 3.221108 4.036192 4.037161 2.070999 2.070104 21 22 23 21 C 0.000000 22 H 1.104320 0.000000 23 H 1.093144 1.810096 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7758190 0.7040843 0.6848791 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.5158172436 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.31D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000066 -0.000039 0.000300 Rot= 1.000000 0.000063 0.000008 -0.000036 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528249531 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.22D-02 5.15D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-04 2.23D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.88D-07 1.05D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 8.88D-10 4.71D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.28D-13 1.18D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.29D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000611953 -0.000059813 0.000077276 2 6 0.000176676 -0.000000217 -0.000178631 3 6 -0.000544435 0.000087075 -0.000276866 4 6 -0.000701902 0.000088154 -0.000286117 5 1 0.000101296 -0.000039792 0.000023023 6 1 -0.000020561 0.000035716 -0.000054795 7 6 0.001186924 0.000116931 0.000714836 8 1 -0.000241846 0.000175132 0.000096166 9 1 0.000244450 0.000101798 0.000329559 10 6 -0.000315456 -0.000262495 -0.000328975 11 1 0.000066532 -0.000180224 0.000252726 12 1 -0.000279190 -0.000091076 -0.000057715 13 6 0.000628023 -0.000094822 0.000210407 14 1 0.000115589 -0.000034135 0.000017339 15 6 -0.000179243 0.000077351 -0.000307536 16 1 -0.000041210 0.000047501 -0.000113007 17 1 -0.000057125 0.000011565 -0.000032274 18 1 -0.000088209 0.000005881 -0.000030418 19 8 -0.000138286 0.000039258 -0.000104626 20 8 -0.000495135 0.000028813 -0.000115664 21 6 -0.000050976 -0.000038699 0.000124193 22 1 -0.000003091 -0.000013966 0.000042184 23 1 0.000025225 0.000000062 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186924 RMS 0.000270345 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 = 0.000000375 at pt 31 Maximum DWI gradient std dev = 0.105354090 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 14.33628 # 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 1.784353 1.422163 0.597712 2 6 0 1.638486 -1.428269 0.512253 3 6 0 -1.437676 -0.654956 -1.369699 4 6 0 -1.454592 0.675277 -1.369556 5 1 0 1.878665 2.503946 0.666487 6 1 0 1.528394 -2.509093 0.453346 7 6 0 2.599259 -0.752571 -0.439951 8 1 0 3.619380 -0.853373 -0.030337 9 1 0 2.616386 -1.273381 -1.405654 10 6 0 2.273488 0.739544 -0.659531 11 1 0 1.487671 0.834525 -1.426643 12 1 0 3.153838 1.255221 -1.062860 13 6 0 1.171017 0.726166 1.568439 14 1 0 0.774274 1.233088 2.445284 15 6 0 0.999268 -0.726595 1.461701 16 1 0 0.348104 -1.227584 2.174251 17 1 0 -1.017816 -1.378559 -2.049701 18 1 0 -1.061019 1.409739 -2.053859 19 8 0 -2.046439 -1.148292 -0.224029 20 8 0 -2.073510 1.153016 -0.222120 21 6 0 -2.674949 -0.004785 0.355262 22 1 0 -3.752777 -0.018044 0.115221 23 1 0 -2.515932 -0.003526 1.436782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.855441 0.000000 3 C 4.308897 3.688160 0.000000 4 C 3.862479 4.187271 1.330340 0.000000 5 H 1.088063 3.942562 5.012268 4.312784 0.000000 6 H 3.942224 1.088012 3.944476 4.728783 5.029779 7 C 2.543675 1.512067 4.143767 4.397343 3.514024 8 H 2.989955 2.132803 5.235176 5.465845 3.845418 9 H 3.460016 2.158390 4.101117 4.513472 4.371064 10 C 1.511914 2.544744 4.027618 3.795635 2.242170 11 H 2.128698 2.983673 3.283207 2.947122 2.705742 12 H 2.158903 3.460982 4.982462 4.654892 2.485160 13 C 1.342722 2.444514 4.164785 3.940588 2.115369 14 H 2.114126 3.400925 4.797032 4.453313 2.449261 15 C 2.445403 1.342534 3.736395 4.000336 3.441236 16 H 3.401389 2.113669 4.009550 4.407852 4.305844 17 H 4.764975 3.690802 1.078095 2.207173 5.553479 18 H 3.889360 4.682579 2.207467 1.078241 4.152025 19 O 4.685879 3.768179 1.387996 2.233365 5.434915 20 O 3.953185 4.580529 2.233827 1.388490 4.270167 21 C 4.688319 4.544962 2.220148 2.219629 5.208263 22 H 5.741672 5.586777 2.823178 2.822572 6.194955 23 H 4.607502 4.488188 3.076252 3.076158 5.117935 6 7 8 9 10 6 H 0.000000 7 C 2.242789 0.000000 8 H 2.710641 1.103898 0.000000 9 H 2.483262 1.097323 1.753255 0.000000 10 C 3.513872 1.542967 2.178232 2.173970 0.000000 11 H 3.836118 2.174411 3.056609 2.391173 1.102266 12 H 4.371614 2.174121 2.393534 2.607718 1.097093 13 C 3.440647 2.874051 3.323478 3.864261 2.485855 14 H 4.305860 3.949429 4.310063 4.950302 3.482974 15 C 2.115196 2.485343 3.017819 3.337030 2.876252 16 H 2.448850 3.482441 3.962510 4.238269 3.950572 17 H 3.745202 4.008290 5.085001 3.692327 4.153506 18 H 5.324319 4.547297 5.578749 4.598109 3.675901 19 O 3.884592 4.667519 5.676795 4.811842 4.734486 20 O 5.180831 5.051087 6.039153 5.411403 4.388471 21 C 4.893800 5.385984 6.362968 5.719125 5.105963 22 H 5.848968 6.418419 7.420758 6.667470 6.122912 23 H 4.858147 5.499853 6.365275 6.002721 5.280646 11 12 13 14 15 11 H 0.000000 12 H 1.756541 0.000000 13 C 3.013724 3.336947 0.000000 14 H 3.957222 4.239091 1.087764 0.000000 15 C 3.319362 3.865640 1.466767 2.204181 0.000000 16 H 4.303179 4.951298 2.204844 2.511969 1.087535 17 H 3.400501 5.031237 4.723537 5.498834 4.101662 18 H 2.687022 4.332548 4.309327 4.862282 4.600855 19 O 4.227030 5.789939 4.132621 4.555504 3.506543 20 O 3.772840 5.295513 3.730317 3.902734 3.976199 21 C 4.605110 6.129718 4.098481 4.218727 3.904496 22 H 5.528699 7.121124 5.187431 5.242968 4.989688 23 H 4.993032 6.322891 3.760769 3.656740 3.588883 16 17 18 19 20 16 H 0.000000 17 H 4.441881 0.000000 18 H 5.178611 2.788636 0.000000 19 O 3.389966 2.108120 3.295884 0.000000 20 O 4.156208 3.295970 2.108629 2.301467 0.000000 21 C 3.734007 3.227569 3.226378 1.427659 1.426745 22 H 4.745504 3.744049 3.740192 2.074642 2.074877 23 H 3.200763 4.036166 4.037160 2.071039 2.070092 21 22 23 21 C 0.000000 22 H 1.104313 0.000000 23 H 1.093148 1.810115 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7787834 0.7009565 0.6820657 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.2085786092 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.34D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000114 -0.000048 0.000316 Rot= 1.000000 0.000058 0.000003 -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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528435122 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.36D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.22D-02 5.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.91D-04 2.24D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.93D-07 1.00D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.00D-10 4.58D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.19D-13 1.22D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.34D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508814 -0.000054825 0.000064307 2 6 0.000235247 -0.000005756 -0.000089281 3 6 -0.000540425 0.000087021 -0.000269334 4 6 -0.000698577 0.000089635 -0.000279638 5 1 0.000079702 -0.000034126 0.000015625 6 1 -0.000003394 0.000028839 -0.000038163 7 6 0.000988817 0.000066813 0.000575710 8 1 -0.000203942 0.000126634 0.000055744 9 1 0.000180884 0.000088381 0.000274608 10 6 -0.000102385 -0.000216800 -0.000206325 11 1 0.000082361 -0.000132768 0.000199463 12 1 -0.000201770 -0.000077214 -0.000025673 13 6 0.000492992 -0.000075899 0.000151787 14 1 0.000085132 -0.000026332 0.000009572 15 6 -0.000081427 0.000055356 -0.000223228 16 1 -0.000019727 0.000041492 -0.000093557 17 1 -0.000058155 0.000011984 -0.000031285 18 1 -0.000088923 0.000003893 -0.000027083 19 8 -0.000136567 0.000043779 -0.000109653 20 8 -0.000502810 0.000030185 -0.000120462 21 6 -0.000044102 -0.000037325 0.000127470 22 1 0.000001868 -0.000013894 0.000044796 23 1 0.000026388 0.000000926 -0.000005401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988817 RMS 0.000230769 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 = 0.000000266 at pt 13 Maximum DWI gradient std dev = 0.107954996 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26507 NET REACTION COORDINATE UP TO THIS POINT = 14.60134 # 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 1.793854 1.420900 0.599549 2 6 0 1.643079 -1.428277 0.511650 3 6 0 -1.448601 -0.653114 -1.375325 4 6 0 -1.468758 0.677089 -1.375355 5 1 0 1.895204 2.501830 0.670682 6 1 0 1.527927 -2.508207 0.447534 7 6 0 2.614816 -0.750396 -0.427957 8 1 0 3.628397 -0.834810 0.001155 9 1 0 2.655041 -1.276418 -1.389916 10 6 0 2.272970 0.734940 -0.659838 11 1 0 1.475303 0.813179 -1.416580 12 1 0 3.142752 1.255260 -1.079295 13 6 0 1.180089 0.725234 1.570536 14 1 0 0.789387 1.230936 2.450790 15 6 0 0.998928 -0.725948 1.457586 16 1 0 0.338320 -1.225005 2.162748 17 1 0 -1.031408 -1.375827 -2.057922 18 1 0 -1.081439 1.412351 -2.062393 19 8 0 -2.048626 -1.147710 -0.225599 20 8 0 -2.081313 1.153577 -0.223992 21 6 0 -2.675766 -0.005567 0.357973 22 1 0 -3.755262 -0.021544 0.125756 23 1 0 -2.508909 -0.003656 1.438326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.854518 0.000000 3 C 4.326105 3.704057 0.000000 4 C 3.885632 4.204388 1.330356 0.000000 5 H 1.087999 3.941396 5.031983 4.339607 0.000000 6 H 3.941029 1.087943 3.952709 4.738054 5.028435 7 C 2.538558 1.512169 4.173528 4.428414 3.507396 8 H 2.968476 2.134079 5.263423 5.491958 3.819082 9 H 3.460512 2.159417 4.150736 4.563126 4.370192 10 C 1.512002 2.539420 4.035927 3.809966 2.243856 11 H 2.129689 2.961476 3.271229 2.947493 2.717448 12 H 2.159972 3.461429 4.980969 4.657033 2.484498 13 C 1.342934 2.444015 4.181860 3.961942 2.115991 14 H 2.114742 3.400070 4.816368 4.477204 2.450875 15 C 2.444809 1.342756 3.744475 4.010429 3.441087 16 H 3.400439 2.114199 4.004761 4.404732 4.305746 17 H 4.781835 3.709223 1.078102 2.207178 5.571945 18 H 3.918331 4.702963 2.207491 1.078261 4.185340 19 O 4.695027 3.775042 1.387993 2.233401 5.447592 20 O 3.970717 4.591104 2.233837 1.388489 4.293124 21 C 4.697943 4.549741 2.220264 2.219755 5.222891 22 H 5.753070 5.591950 2.823616 2.823035 6.212257 23 H 4.609411 4.486344 3.076147 3.076058 5.124739 6 7 8 9 10 6 H 0.000000 7 C 2.244485 0.000000 8 H 2.722405 1.103906 0.000000 9 H 2.482723 1.097125 1.754285 0.000000 10 C 3.507045 1.541704 2.176742 2.173604 0.000000 11 H 3.809107 2.172701 3.059681 2.399773 1.102294 12 H 4.370646 2.173847 2.402418 2.596871 1.096903 13 C 3.440532 2.868779 3.300136 3.866053 2.483757 14 H 4.305772 3.942722 4.281121 4.951618 3.481816 15 C 2.115772 2.483337 3.007848 3.339760 2.870690 16 H 2.450250 3.481298 3.955924 4.241610 3.943507 17 H 3.756300 4.042635 5.123112 3.747802 4.162798 18 H 5.336600 4.583793 5.611640 4.652203 3.698392 19 O 3.885330 4.684709 5.690159 4.847338 4.733828 20 O 5.185192 5.071522 6.050219 5.449524 4.396020 21 C 4.893083 5.400251 6.368471 5.752189 5.106297 22 H 5.848001 6.435505 7.429357 6.705517 6.126092 23 H 4.852884 5.503925 6.357892 6.023725 5.273915 11 12 13 14 15 11 H 0.000000 12 H 1.757720 0.000000 13 C 3.002956 3.339846 0.000000 14 H 3.949880 4.242690 1.087765 0.000000 15 C 3.294947 3.867419 1.466801 2.204486 0.000000 16 H 4.272998 4.952513 2.205158 2.513579 1.087526 17 H 3.389198 5.030302 4.740346 5.517155 4.111375 18 H 2.704258 4.339925 4.334144 4.888939 4.614163 19 O 4.204949 5.783897 4.142297 4.568954 3.506933 20 O 3.766650 5.294594 3.747072 3.924457 3.980980 21 C 4.588110 6.124587 4.107553 4.232742 3.902752 22 H 5.516736 7.117933 5.196418 5.256266 4.987212 23 H 4.969070 6.313838 3.762641 3.664431 3.581480 16 17 18 19 20 16 H 0.000000 17 H 4.439928 0.000000 18 H 5.179109 2.788630 0.000000 19 O 3.377527 2.108122 3.295933 0.000000 20 O 4.148349 3.295980 2.108656 2.301520 0.000000 21 C 3.718730 3.227704 3.226537 1.427708 1.426770 22 H 4.728115 3.744585 3.740773 2.074682 2.074931 23 H 3.181697 4.036040 4.037051 2.071079 2.070103 21 22 23 21 C 0.000000 22 H 1.104307 0.000000 23 H 1.093165 1.810127 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7811682 0.6971436 0.6786153 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.7698138822 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.36D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000184 -0.000059 0.000327 Rot= 1.000000 0.000049 -0.000006 -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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528585309 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638452. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.36D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.23D-02 5.20D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.92D-04 2.24D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.99D-07 9.69D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.15D-10 4.40D-06. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.01D-13 1.25D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.42D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408893 -0.000048655 0.000058874 2 6 0.000270420 -0.000011663 -0.000008126 3 6 -0.000519616 0.000084559 -0.000252879 4 6 -0.000673282 0.000087752 -0.000262786 5 1 0.000058123 -0.000024783 0.000010366 6 1 0.000010127 0.000018240 -0.000021199 7 6 0.000781723 0.000022505 0.000442000 8 1 -0.000143614 0.000080499 0.000031157 9 1 0.000125459 0.000065040 0.000202641 10 6 0.000076113 -0.000169526 -0.000089190 11 1 0.000076602 -0.000087237 0.000134095 12 1 -0.000118848 -0.000054818 -0.000007070 13 6 0.000364046 -0.000054098 0.000097191 14 1 0.000054842 -0.000016182 0.000005732 15 6 0.000012536 0.000029145 -0.000140022 16 1 -0.000002962 0.000031051 -0.000068853 17 1 -0.000057263 0.000012262 -0.000028246 18 1 -0.000087670 0.000000681 -0.000021653 19 8 -0.000135827 0.000048584 -0.000116973 20 8 -0.000500680 0.000030708 -0.000125160 21 6 -0.000036150 -0.000033191 0.000126016 22 1 0.000010291 -0.000013134 0.000047191 23 1 0.000026738 0.000002261 -0.000013105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781723 RMS 0.000194865 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 = 0.000000211 at pt 13 Maximum DWI gradient std dev = 0.099118605 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26471 NET REACTION COORDINATE UP TO THIS POINT = 14.86605 # 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 1.803119 1.419640 0.601363 2 6 0 1.649569 -1.428605 0.512450 3 6 0 -1.461137 -0.650926 -1.381745 4 6 0 -1.485092 0.679226 -1.381980 5 1 0 1.909542 2.499929 0.673982 6 1 0 1.531106 -2.507897 0.444672 7 6 0 2.629946 -0.749190 -0.417113 8 1 0 3.637963 -0.821182 0.026988 9 1 0 2.687948 -1.279176 -1.375776 10 6 0 2.276248 0.730850 -0.658818 11 1 0 1.470740 0.796312 -1.408492 12 1 0 3.138343 1.254513 -1.089404 13 6 0 1.188097 0.724427 1.572087 14 1 0 0.800851 1.229345 2.454313 15 6 0 1.000439 -0.725603 1.454713 16 1 0 0.332250 -1.223125 2.153765 17 1 0 -1.047057 -1.372629 -2.067315 18 1 0 -1.104918 1.415399 -2.072061 19 8 0 -2.051291 -1.146984 -0.227556 20 8 0 -2.090634 1.154316 -0.226344 21 6 0 -2.676559 -0.006417 0.361210 22 1 0 -3.758033 -0.025606 0.138682 23 1 0 -2.500080 -0.003670 1.440066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.853766 0.000000 3 C 4.344574 3.724145 0.000000 4 C 3.910779 4.225864 1.330368 0.000000 5 H 1.087945 3.940440 5.051275 4.366404 0.000000 6 H 3.940062 1.087887 3.967072 4.753091 5.027338 7 C 2.534711 1.512227 4.204418 4.461489 3.502320 8 H 2.952599 2.135029 5.292858 5.521061 3.799450 9 H 3.460579 2.160083 4.196384 4.609733 4.369102 10 C 1.512065 2.535319 4.049688 3.830575 2.245100 11 H 2.130383 2.944869 3.269727 2.958269 2.726089 12 H 2.160737 3.461432 4.987121 4.668266 2.484058 13 C 1.343085 2.443631 4.199423 3.984281 2.116480 14 H 2.115225 3.399390 4.833979 4.499479 2.452175 15 C 2.444293 1.342922 3.756384 4.024703 3.440941 16 H 3.399649 2.114585 4.005431 4.407172 4.305664 17 H 4.800219 3.732307 1.078111 2.207186 5.590429 18 H 3.950176 4.728134 2.207515 1.078282 4.219470 19 O 4.704374 3.784612 1.387987 2.233455 5.459025 20 O 3.989587 4.605043 2.233856 1.388483 4.315400 21 C 4.707316 4.556411 2.220480 2.220003 5.235640 22 H 5.764479 5.599131 2.824616 2.824086 6.227864 23 H 4.609420 4.484473 3.075867 3.075792 5.128320 6 7 8 9 10 6 H 0.000000 7 C 2.245701 0.000000 8 H 2.730992 1.103860 0.000000 9 H 2.482352 1.096943 1.755003 0.000000 10 C 3.501773 1.540793 2.175638 2.173414 0.000000 11 H 3.788886 2.171444 3.061658 2.406307 1.102333 12 H 4.369477 2.173768 2.409245 2.589294 1.096738 13 C 3.440441 2.864854 3.282999 3.867023 2.482147 14 H 4.305684 3.937674 4.259786 4.952110 3.480931 15 C 2.116214 2.481850 3.000678 3.341525 2.866349 16 H 2.451305 3.480436 3.951263 4.243832 3.937991 17 H 3.774366 4.078259 5.161358 3.799634 4.177660 18 H 5.354887 4.623149 5.648294 4.704399 3.728021 19 O 3.890700 4.701931 5.704258 4.878142 4.737071 20 O 5.194138 5.093487 6.064948 5.484334 4.408630 21 C 4.895796 5.414471 6.375637 5.780568 5.110217 22 H 5.850675 6.452810 7.439501 6.739116 6.133578 23 H 4.848961 5.506549 6.351432 6.039165 5.268600 11 12 13 14 15 11 H 0.000000 12 H 1.758598 0.000000 13 C 2.994813 3.341853 0.000000 14 H 3.944304 4.245284 1.087762 0.000000 15 C 3.276484 3.868336 1.466826 2.204736 0.000000 16 H 4.250172 4.952877 2.205398 2.514861 1.087510 17 H 3.387868 5.037436 4.758024 5.534451 4.124992 18 H 2.730861 4.358528 4.360638 4.914736 4.631905 19 O 4.192339 5.782929 4.151448 4.579747 3.510078 20 O 3.769486 5.300671 3.764204 3.943633 3.989333 21 C 4.579990 6.124321 4.115328 4.242708 3.902985 22 H 5.514468 7.120878 5.203979 5.265024 4.986480 23 H 4.951935 6.306588 3.761675 3.666765 3.574218 16 17 18 19 20 16 H 0.000000 17 H 4.443237 0.000000 18 H 5.185061 2.788632 0.000000 19 O 3.370127 2.108107 3.296001 0.000000 20 O 4.145782 3.296009 2.108665 2.301636 0.000000 21 C 3.707637 3.227932 3.226828 1.427760 1.426824 22 H 4.714343 3.745702 3.742045 2.074750 2.075013 23 H 3.165206 4.035721 4.036740 2.071121 2.070145 21 22 23 21 C 0.000000 22 H 1.104297 0.000000 23 H 1.093199 1.810118 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7826434 0.6926995 0.6745720 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.1904789971 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.38D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000266 -0.000069 0.000329 Rot= 1.000000 0.000040 -0.000018 -0.000016 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528708176 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638452. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.36D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.25D-02 5.25D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.93D-04 2.24D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.06D-07 9.74D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.31D-10 4.19D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 6.93D-13 1.28D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.53D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323393 -0.000042960 0.000056134 2 6 0.000279304 -0.000016875 0.000050736 3 6 -0.000481466 0.000080567 -0.000228636 4 6 -0.000627251 0.000082373 -0.000237829 5 1 0.000040147 -0.000014236 0.000007172 6 1 0.000018017 0.000007216 -0.000007180 7 6 0.000597639 -0.000004878 0.000335863 8 1 -0.000075025 0.000044629 0.000023722 9 1 0.000085239 0.000037354 0.000127921 10 6 0.000189922 -0.000129958 0.000002542 11 1 0.000055709 -0.000051908 0.000072614 12 1 -0.000047818 -0.000030309 -0.000001056 13 6 0.000262746 -0.000034769 0.000054666 14 1 0.000031079 -0.000007076 0.000004340 15 6 0.000083809 0.000004915 -0.000074554 16 1 0.000005568 0.000018511 -0.000043643 17 1 -0.000054038 0.000012143 -0.000023735 18 1 -0.000083969 -0.000002903 -0.000015259 19 8 -0.000134205 0.000052804 -0.000121822 20 8 -0.000486810 0.000029838 -0.000126127 21 6 -0.000029155 -0.000026658 0.000119259 22 1 0.000021582 -0.000011723 0.000048448 23 1 0.000025582 0.000003901 -0.000023578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627251 RMS 0.000166812 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 = 0.000000059 at pt 17 Maximum DWI gradient std dev = 0.073149010 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26468 NET REACTION COORDINATE UP TO THIS POINT = 15.13073 # 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 1.811791 1.418433 0.603100 2 6 0 1.657520 -1.429272 0.514499 3 6 0 -1.474541 -0.648485 -1.388566 4 6 0 -1.502710 0.681588 -1.389055 5 1 0 1.921206 2.498342 0.676381 6 1 0 1.537461 -2.508221 0.444681 7 6 0 2.644218 -0.748916 -0.407702 8 1 0 3.647995 -0.812355 0.047074 9 1 0 2.714828 -1.281753 -1.363786 10 6 0 2.282628 0.727396 -0.656760 11 1 0 1.472809 0.783981 -1.402623 12 1 0 3.139917 1.253288 -1.093900 13 6 0 1.194899 0.723739 1.573138 14 1 0 0.808678 1.228338 2.455998 15 6 0 1.003661 -0.725633 1.453171 16 1 0 0.329930 -1.222103 2.147617 17 1 0 -1.063737 -1.369117 -2.077242 18 1 0 -1.130195 1.418724 -2.082304 19 8 0 -2.054340 -1.146125 -0.229840 20 8 0 -2.101104 1.155224 -0.229126 21 6 0 -2.677295 -0.007251 0.364768 22 1 0 -3.760914 -0.030020 0.153397 23 1 0 -2.489836 -0.003482 1.441818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.853257 0.000000 3 C 4.363354 3.747145 0.000000 4 C 3.936691 4.250447 1.330372 0.000000 5 H 1.087909 3.939783 5.069283 4.392018 0.000000 6 H 3.939411 1.087850 3.986423 4.772851 5.026591 7 C 2.532204 1.512255 4.235134 4.495154 3.498953 8 H 2.942316 2.135665 5.322432 5.551945 3.786627 9 H 3.460509 2.160467 4.237033 4.652201 4.368208 10 C 1.512106 2.532554 4.067543 3.855792 2.245916 11 H 2.130812 2.933934 3.277046 2.977311 2.731731 12 H 2.161250 3.461297 4.999679 4.686997 2.483810 13 C 1.343179 2.443398 4.216705 4.006677 2.116817 14 H 2.115562 3.398947 4.849353 4.519500 2.453093 15 C 2.443914 1.343035 3.771327 4.042328 3.440830 16 H 3.399099 2.114826 4.011203 4.414823 4.305625 17 H 4.819058 3.758455 1.078121 2.207191 5.607991 18 H 3.983299 4.756661 2.207533 1.078300 4.252877 19 O 4.713566 3.796329 1.387969 2.233519 5.468852 20 O 4.009068 4.621672 2.233887 1.388467 4.336230 21 C 4.716064 4.564557 2.220805 2.220370 5.246076 22 H 5.775404 5.607827 2.826244 2.825780 6.241203 23 H 4.607525 4.482562 3.075375 3.075318 5.128578 6 7 8 9 10 6 H 0.000000 7 C 2.246468 0.000000 8 H 2.736494 1.103817 0.000000 9 H 2.482130 1.096813 1.755466 0.000000 10 C 3.498237 1.540220 2.174958 2.173330 0.000000 11 H 3.775620 2.170678 3.062898 2.410680 1.102415 12 H 4.368529 2.173800 2.413886 2.584564 1.096631 13 C 3.440396 2.862336 3.272024 3.867520 2.481051 14 H 4.305623 3.934402 4.246065 4.952244 3.480335 15 C 2.116509 2.480890 2.996186 3.342545 2.863365 16 H 2.451983 3.479870 3.948383 4.245144 3.934223 17 H 3.797879 4.113508 5.198376 3.846323 4.196581 18 H 5.378005 4.663599 5.687096 4.753214 3.762641 19 O 3.900169 4.718671 5.718802 4.903997 4.743588 20 O 5.207111 5.116222 6.082745 5.515388 4.425269 21 C 4.901571 5.428193 6.384231 5.804070 5.117036 22 H 5.856544 6.469727 7.450858 6.767859 6.144464 23 H 4.846351 5.507714 6.346066 6.049291 5.264468 11 12 13 14 15 11 H 0.000000 12 H 1.759207 0.000000 13 C 2.989318 3.343144 0.000000 14 H 3.940492 4.247008 1.087763 0.000000 15 C 3.264137 3.868758 1.466848 2.204923 0.000000 16 H 4.234944 4.952880 2.205561 2.515743 1.087498 17 H 3.394850 5.051205 4.775642 5.550043 4.141500 18 H 2.764144 4.386134 4.387633 4.938791 4.653084 19 O 4.188258 5.786543 4.159888 4.587882 3.515779 20 O 3.779917 5.312792 3.781266 3.960059 4.000914 21 C 4.579637 6.128346 4.121697 4.248756 3.905141 22 H 5.520476 7.129103 5.209981 5.269403 4.987431 23 H 4.941002 6.301068 3.758107 3.664169 3.567373 16 17 18 19 20 16 H 0.000000 17 H 4.451220 0.000000 18 H 5.195976 2.788637 0.000000 19 O 3.367910 2.108060 3.296076 0.000000 20 O 4.148556 3.296052 2.108641 2.301824 0.000000 21 C 3.701056 3.228259 3.227241 1.427818 1.426904 22 H 4.704570 3.747492 3.744049 2.074839 2.075114 23 H 3.151868 4.035158 4.036178 2.071166 2.070209 21 22 23 21 C 0.000000 22 H 1.104277 0.000000 23 H 1.093249 1.810075 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831906 0.6878641 0.6701534 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 600.5043557444 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.39D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000337 -0.000077 0.000321 Rot= 1.000000 0.000031 -0.000028 -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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528812478 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638452. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-02 5.31D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.94D-04 2.24D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.15D-07 1.01D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.50D-10 4.08D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.09D-13 1.30D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.65D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258064 -0.000038200 0.000051120 2 6 0.000270227 -0.000021006 0.000082191 3 6 -0.000432184 0.000076253 -0.000201136 4 6 -0.000568704 0.000074914 -0.000210342 5 1 0.000027729 -0.000006906 0.000004988 6 1 0.000021176 0.000000323 0.000001717 7 6 0.000462929 -0.000017483 0.000260868 8 1 -0.000025502 0.000023053 0.000022779 9 1 0.000060452 0.000016633 0.000073688 10 6 0.000237115 -0.000100366 0.000052423 11 1 0.000038375 -0.000030738 0.000034237 12 1 -0.000006173 -0.000014011 0.000000879 13 6 0.000195483 -0.000023046 0.000029166 14 1 0.000017113 -0.000002307 0.000002409 15 6 0.000123626 -0.000011522 -0.000031823 16 1 0.000008314 0.000008595 -0.000024546 17 1 -0.000048833 0.000011441 -0.000019357 18 1 -0.000077934 -0.000005613 -0.000009806 19 8 -0.000129027 0.000055584 -0.000119981 20 8 -0.000462574 0.000028105 -0.000121733 21 6 -0.000024811 -0.000019130 0.000108104 22 1 0.000032242 -0.000009999 0.000047550 23 1 0.000022896 0.000005427 -0.000033395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568704 RMS 0.000146095 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 = 0.000000044 at pt 9 Maximum DWI gradient std dev = 0.047194904 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26508 NET REACTION COORDINATE UP TO THIS POINT = 15.39581 # 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 1.819809 1.417258 0.604729 2 6 0 1.666399 -1.430220 0.517411 3 6 0 -1.488158 -0.645877 -1.395454 4 6 0 -1.520845 0.684089 -1.396267 5 1 0 1.930634 2.496997 0.678076 6 1 0 1.545994 -2.509053 0.446755 7 6 0 2.657680 -0.749284 -0.399452 8 1 0 3.658311 -0.806826 0.062935 9 1 0 2.737246 -1.284237 -1.353563 10 6 0 2.290831 0.724423 -0.654104 11 1 0 1.479018 0.774820 -1.398410 12 1 0 3.145310 1.251852 -1.094737 13 6 0 1.200804 0.723086 1.573872 14 1 0 0.813970 1.227699 2.456461 15 6 0 1.008125 -0.726014 1.452673 16 1 0 0.330432 -1.221834 2.143715 17 1 0 -1.080541 -1.365419 -2.087169 18 1 0 -1.156193 1.422192 -2.092681 19 8 0 -2.057598 -1.145134 -0.232327 20 8 0 -2.112319 1.156283 -0.232240 21 6 0 -2.677995 -0.008002 0.368406 22 1 0 -3.763767 -0.034614 0.169045 23 1 0 -2.478813 -0.003020 1.443405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852944 0.000000 3 C 4.381770 3.771667 0.000000 4 C 3.962510 4.276796 1.330367 0.000000 5 H 1.087887 3.939374 5.085796 4.416134 0.000000 6 H 3.939016 1.087828 4.008895 4.795663 5.026131 7 C 2.530673 1.512267 4.265054 4.528605 3.496855 8 H 2.936014 2.136091 5.351537 5.583525 3.778691 9 H 3.460444 2.160687 4.273558 4.691211 4.367597 10 C 1.512132 2.530780 4.087552 3.883466 2.246434 11 H 2.131063 2.927061 3.289760 3.001235 2.735259 12 H 2.161596 3.461172 5.016057 4.710230 2.483685 13 C 1.343235 2.443280 4.233376 4.028724 2.117040 14 H 2.115788 3.398689 4.862853 4.537663 2.453713 15 C 2.443656 1.343111 3.788097 4.062085 3.440758 16 H 3.398754 2.114970 4.020536 4.426199 4.305629 17 H 4.837524 3.785989 1.078129 2.207192 5.624234 18 H 4.016545 4.787051 2.207541 1.078314 4.284951 19 O 4.722372 3.809400 1.387942 2.233588 5.477220 20 O 4.028679 4.640117 2.233926 1.388440 4.355646 21 C 4.724136 4.573693 2.221215 2.220823 5.254557 22 H 5.785678 5.617452 2.828373 2.827974 6.252549 23 H 4.604207 4.480753 3.074700 3.074663 5.126308 6 7 8 9 10 6 H 0.000000 7 C 2.246932 0.000000 8 H 2.739850 1.103800 0.000000 9 H 2.482016 1.096738 1.755777 0.000000 10 C 3.496003 1.539882 2.174596 2.173302 0.000000 11 H 3.767352 2.170266 3.063732 2.413476 1.102530 12 H 4.367885 2.173879 2.416926 2.581715 1.096573 13 C 3.440389 2.860833 3.265410 3.867800 2.480330 14 H 4.305589 3.932425 4.237751 4.952282 3.479946 15 C 2.116697 2.480310 2.993558 3.343118 2.861400 16 H 2.452387 3.479524 3.946728 4.245893 3.931778 17 H 3.824572 4.147566 5.233707 3.888478 4.217495 18 H 5.404187 4.704037 5.726662 4.798950 3.799784 19 O 3.912454 4.734815 5.733519 4.926159 4.752049 20 O 5.222928 5.139264 6.102548 5.543625 4.444345 21 C 4.909529 5.441372 6.393763 5.823983 5.125544 22 H 5.864599 6.486056 7.462895 6.792868 6.157261 23 H 4.844852 5.507867 6.341616 6.055726 5.261010 11 12 13 14 15 11 H 0.000000 12 H 1.759632 0.000000 13 C 2.985723 3.343975 0.000000 14 H 3.937946 4.248145 1.087768 0.000000 15 C 3.256212 3.868955 1.466869 2.205058 0.000000 16 H 4.225225 4.952801 2.205671 2.516313 1.087495 17 H 3.406810 5.068811 4.792662 5.563993 4.159549 18 H 2.800971 4.419031 4.414499 4.961257 4.676387 19 O 4.189705 5.793059 4.167708 4.594108 3.523286 20 O 3.795150 5.328761 3.798221 3.974592 4.014866 21 C 4.584234 6.135055 4.127072 4.252147 3.908793 22 H 5.531626 7.140552 5.214846 5.270805 4.989658 23 H 4.934103 6.296636 3.752844 3.658330 3.561116 16 17 18 19 20 16 H 0.000000 17 H 4.462269 0.000000 18 H 5.210372 2.788643 0.000000 19 O 3.369591 2.107986 3.296151 0.000000 20 O 4.155434 3.296105 2.108583 2.302068 0.000000 21 C 3.698073 3.228666 3.227736 1.427880 1.426999 22 H 4.698007 3.749832 3.746616 2.074938 2.075222 23 H 3.141305 4.034383 4.035400 2.071213 2.070287 21 22 23 21 C 0.000000 22 H 1.104243 0.000000 23 H 1.093308 1.809999 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830838 0.6828659 0.6655708 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.7588394634 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000382 -0.000082 0.000311 Rot= 1.000000 0.000027 -0.000035 -0.000008 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528903507 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638452. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.28D-02 5.38D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.96D-04 2.24D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.25D-07 1.04D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.70D-10 4.12D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.27D-13 1.33D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.79D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209632 -0.000034454 0.000043652 2 6 0.000253061 -0.000023903 0.000093386 3 6 -0.000379774 0.000072019 -0.000173928 4 6 -0.000506795 0.000066984 -0.000183981 5 1 0.000019933 -0.000003664 0.000003243 6 1 0.000021693 -0.000002212 0.000006046 7 6 0.000374643 -0.000022129 0.000209163 8 1 -0.000002098 0.000012602 0.000020851 9 1 0.000045900 0.000006354 0.000044897 10 6 0.000239550 -0.000079924 0.000068010 11 1 0.000030219 -0.000020145 0.000017547 12 1 0.000009835 -0.000006970 0.000002641 13 6 0.000153897 -0.000018736 0.000017389 14 1 0.000010541 -0.000001119 0.000000090 15 6 0.000138568 -0.000020678 -0.000006834 16 1 0.000009162 0.000003020 -0.000013428 17 1 -0.000042702 0.000010337 -0.000015771 18 1 -0.000070649 -0.000007323 -0.000005767 19 8 -0.000118834 0.000057163 -0.000112045 20 8 -0.000431385 0.000026213 -0.000113580 21 6 -0.000023180 -0.000011812 0.000093975 22 1 0.000039562 -0.000008273 0.000044413 23 1 0.000019220 0.000006648 -0.000039970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506795 RMS 0.000129216 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 = 0.000000024 at pt 8 Maximum DWI gradient std dev = 0.038782374 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 15.66122 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.827273 1.416056 0.606243 2 6 0 1.675886 -1.431393 0.520867 3 6 0 -1.501660 -0.643133 -1.402240 4 6 0 -1.539141 0.686695 -1.403480 5 1 0 1.938488 2.495762 0.679272 6 1 0 1.555927 -2.510255 0.450101 7 6 0 2.670614 -0.750005 -0.391929 8 1 0 3.668793 -0.803041 0.076260 9 1 0 2.757043 -1.286687 -1.344422 10 6 0 2.299835 0.721696 -0.651190 11 1 0 1.487269 0.767339 -1.395161 12 1 0 3.152558 1.250350 -1.093670 13 6 0 1.206210 0.722370 1.574464 14 1 0 0.817885 1.227180 2.456292 15 6 0 1.013433 -0.726705 1.452888 16 1 0 0.332799 -1.222152 2.141309 17 1 0 -1.097004 -1.361588 -2.096829 18 1 0 -1.182430 1.425744 -2.103013 19 8 0 -2.060906 -1.143991 -0.234902 20 8 0 -2.124058 1.157488 -0.235618 21 6 0 -2.678733 -0.008626 0.371945 22 1 0 -3.766548 -0.039320 0.184942 23 1 0 -2.467574 -0.002220 1.444713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852748 0.000000 3 C 4.399552 3.796906 0.000000 4 C 3.987944 4.304162 1.330357 0.000000 5 H 1.087873 3.939111 5.100978 4.438974 0.000000 6 H 3.938772 1.087815 4.033132 4.820343 5.025841 7 C 2.529702 1.512272 4.294184 4.561730 3.495495 8 H 2.931974 2.136393 5.380066 5.615294 3.773550 9 H 3.460403 2.160820 4.307442 4.728100 4.367184 10 C 1.512147 2.529589 4.108308 3.912148 2.246778 11 H 2.131210 2.922526 3.305023 3.027496 2.737576 12 H 2.161838 3.461074 5.034108 4.735582 2.483615 13 C 1.343269 2.443227 4.249462 4.050479 2.117196 14 H 2.115944 3.398535 4.875103 4.554727 2.454150 15 C 2.443475 1.343165 3.805843 4.083158 3.440713 16 H 3.398533 2.115065 4.032027 4.439976 4.305657 17 H 4.855234 3.813938 1.078136 2.207189 5.639158 18 H 4.049502 4.818500 2.207542 1.078324 4.315806 19 O 4.730677 3.823271 1.387910 2.233658 5.484403 20 O 4.048284 4.659844 2.233970 1.388407 4.374047 21 C 4.731670 4.583574 2.221674 2.221323 5.261667 22 H 5.795382 5.627682 2.830805 2.830463 6.262463 23 H 4.600027 4.479318 3.073907 3.073889 5.122422 6 7 8 9 10 6 H 0.000000 7 C 2.247225 0.000000 8 H 2.741995 1.103800 0.000000 9 H 2.481957 1.096696 1.756001 0.000000 10 C 3.494531 1.539674 2.174409 2.173296 0.000000 11 H 3.761958 2.170049 3.064346 2.415352 1.102651 12 H 4.367449 2.173967 2.419019 2.579897 1.096541 13 C 3.440400 2.859906 3.261258 3.867982 2.479828 14 H 4.305569 3.931186 4.232496 4.952301 3.479674 15 C 2.116821 2.479948 2.991967 3.343456 2.860042 16 H 2.452638 3.479309 3.945749 4.246345 3.930118 17 H 3.852835 4.180390 5.267552 3.927519 4.238922 18 H 5.432226 4.744221 5.766374 4.842746 3.837921 19 O 3.926498 4.750490 5.748262 4.946113 4.761317 20 O 5.240690 5.162542 6.123566 5.570331 4.464688 21 C 4.919004 5.454233 6.403874 5.841834 5.134814 22 H 5.874059 6.501915 7.475251 6.815579 6.170839 23 H 4.844384 5.507577 6.337900 6.060178 5.257856 11 12 13 14 15 11 H 0.000000 12 H 1.759939 0.000000 13 C 2.983235 3.344544 0.000000 14 H 3.936143 4.248937 1.087773 0.000000 15 C 3.250858 3.869052 1.466889 2.205158 0.000000 16 H 4.218708 4.952717 2.205749 2.516694 1.087499 17 H 3.420984 5.087959 4.808957 5.576686 4.178219 18 H 2.839339 4.454397 4.441190 4.982765 4.700988 19 O 4.193916 5.800910 4.175064 4.599175 3.531901 20 O 3.812931 5.346733 3.815286 3.988265 4.030519 21 C 4.591335 6.143045 4.131972 4.254181 3.913587 22 H 5.545270 7.153470 5.219125 5.270681 4.992836 23 H 4.929289 6.292711 3.746807 3.650884 3.555609 16 17 18 19 20 16 H 0.000000 17 H 4.474997 0.000000 18 H 5.227001 2.788648 0.000000 19 O 3.373768 2.107897 3.296225 0.000000 20 O 4.165167 3.296163 2.108504 2.302346 0.000000 21 C 3.697650 3.229121 3.228275 1.427946 1.427101 22 H 4.693731 3.752511 3.749509 2.075038 2.075330 23 H 3.132981 4.033468 4.034481 2.071262 2.070371 21 22 23 21 C 0.000000 22 H 1.104198 0.000000 23 H 1.093371 1.809899 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7826202 0.6778237 0.6609365 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 598.9866423946 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.40D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000407 -0.000086 0.000303 Rot= 1.000000 0.000025 -0.000038 -0.000007 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528983513 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638452. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.38D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.30D-02 5.45D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-04 2.23D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.36D-07 1.07D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.92D-10 4.14D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.47D-13 1.35D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.95D-16 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172059 -0.000031709 0.000035684 2 6 0.000232952 -0.000025560 0.000093897 3 6 -0.000328987 0.000067922 -0.000148273 4 6 -0.000446833 0.000059242 -0.000159750 5 1 0.000014873 -0.000002604 0.000001906 6 1 0.000020963 -0.000002702 0.000007702 7 6 0.000314436 -0.000022626 0.000172437 8 1 0.000006117 0.000008054 0.000017852 9 1 0.000036881 0.000002371 0.000031267 10 6 0.000219865 -0.000066596 0.000066713 11 1 0.000026042 -0.000015004 0.000011151 12 1 0.000013547 -0.000004421 0.000003655 13 6 0.000127146 -0.000018524 0.000012879 14 1 0.000007596 -0.000001293 -0.000001428 15 6 0.000139770 -0.000025875 0.000007087 16 1 0.000009472 0.000000254 -0.000007574 17 1 -0.000036512 0.000009088 -0.000012800 18 1 -0.000063181 -0.000008573 -0.000002584 19 8 -0.000104436 0.000058256 -0.000100888 20 8 -0.000396768 0.000024404 -0.000103767 21 6 -0.000023558 -0.000005093 0.000078303 22 1 0.000043438 -0.000006643 0.000039767 23 1 0.000015115 0.000007632 -0.000043235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446833 RMS 0.000114123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 8 Maximum DWI gradient std dev = 0.040989474 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 15.92676 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.834261 1.414777 0.607635 2 6 0 1.685858 -1.432767 0.524696 3 6 0 -1.514901 -0.640253 -1.408850 4 6 0 -1.557482 0.689407 -1.410655 5 1 0 1.945198 2.494540 0.680087 6 1 0 1.566876 -2.511748 0.454250 7 6 0 2.683260 -0.750902 -0.384824 8 1 0 3.679396 -0.800002 0.088135 9 1 0 2.775450 -1.289143 -1.335865 10 6 0 2.309042 0.719047 -0.648214 11 1 0 1.496319 0.760558 -1.392426 12 1 0 3.160465 1.248848 -1.091772 13 6 0 1.211382 0.721513 1.575023 14 1 0 0.821146 1.226603 2.455853 15 6 0 1.019372 -0.727697 1.453609 16 1 0 0.336462 -1.222969 2.139908 17 1 0 -1.112899 -1.357631 -2.106099 18 1 0 -1.208750 1.429363 -2.113258 19 8 0 -2.064141 -1.142662 -0.237474 20 8 0 -2.136241 1.158846 -0.239228 21 6 0 -2.679599 -0.009092 0.375264 22 1 0 -3.769280 -0.044130 0.200600 23 1 0 -2.456554 -0.001020 1.445678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852614 0.000000 3 C 4.416588 3.822504 0.000000 4 C 4.012926 4.332258 1.330343 0.000000 5 H 1.087862 3.938926 5.114965 4.460770 0.000000 6 H 3.938606 1.087805 4.058446 4.846326 5.025639 7 C 2.529018 1.512275 4.322665 4.594639 3.494518 8 H 2.929103 2.136626 5.408069 5.647088 3.769861 9 H 3.460377 2.160908 4.339758 4.763880 4.366879 10 C 1.512155 2.528710 4.129020 3.941091 2.247029 11 H 2.131303 2.919239 3.321142 3.054684 2.739251 12 H 2.162020 3.460995 5.052553 4.761689 2.483567 13 C 1.343293 2.443202 4.265035 4.072089 2.117315 14 H 2.116063 3.398432 4.886532 4.571250 2.454486 15 C 2.443340 1.343208 3.824116 4.105164 3.440683 16 H 3.398377 2.115135 4.044848 4.455413 4.305692 17 H 4.871996 3.841844 1.078143 2.207184 5.652787 18 H 4.082081 4.850706 2.207539 1.078332 4.345660 19 O 4.738380 3.837650 1.387877 2.233727 5.490533 20 O 4.067870 4.680649 2.234017 1.388371 4.391738 21 C 4.738811 4.594170 2.222149 2.221836 5.267811 22 H 5.804633 5.638429 2.833358 2.833067 6.271364 23 H 4.595421 4.478581 3.073054 3.073054 5.117555 6 7 8 9 10 6 H 0.000000 7 C 2.247429 0.000000 8 H 2.743512 1.103806 0.000000 9 H 2.481920 1.096668 1.756175 0.000000 10 C 3.493461 1.539533 2.174302 2.173298 0.000000 11 H 3.758082 2.169931 3.064839 2.416743 1.102767 12 H 4.367126 2.174051 2.420590 2.578607 1.096519 13 C 3.440419 2.859271 3.258364 3.868115 2.479446 14 H 4.305554 3.930322 4.228807 4.952313 3.479465 15 C 2.116912 2.479697 2.990898 3.343680 2.859016 16 H 2.452817 3.479164 3.945109 4.246650 3.928883 17 H 3.881825 4.212094 5.300161 3.964494 4.260011 18 H 5.461552 4.784222 5.806046 4.885536 3.876308 19 O 3.941721 4.765817 5.762955 4.964833 4.770681 20 O 5.259966 5.186128 6.145395 5.596424 4.485669 21 C 4.929713 5.467017 6.414421 5.858673 5.144340 22 H 5.884559 6.517478 7.487775 6.836979 6.184571 23 H 4.845067 5.507336 6.334917 6.063836 5.254882 11 12 13 14 15 11 H 0.000000 12 H 1.760171 0.000000 13 C 2.981354 3.344967 0.000000 14 H 3.934757 4.249535 1.087778 0.000000 15 C 3.246890 3.869104 1.466907 2.205238 0.000000 16 H 4.213910 4.952638 2.205808 2.516971 1.087505 17 H 3.435705 5.107272 4.824498 5.588398 4.197013 18 H 2.878245 4.490663 4.467831 5.003835 4.726518 19 O 4.199171 5.809101 4.182026 4.603510 3.541188 20 O 3.831969 5.365633 3.832668 4.001773 4.047547 21 C 4.599498 6.151500 4.136778 4.255703 3.919389 22 H 5.559837 7.166825 5.223240 5.270003 4.996848 23 H 4.925448 6.289016 3.740659 3.642914 3.551082 16 17 18 19 20 16 H 0.000000 17 H 4.488581 0.000000 18 H 5.245186 2.788651 0.000000 19 O 3.379540 2.107803 3.296297 0.000000 20 O 4.177032 3.296223 2.108413 2.302638 0.000000 21 C 3.699201 3.229592 3.228823 1.428011 1.427207 22 H 4.691236 3.755330 3.752524 2.075134 2.075432 23 H 3.126668 4.032483 4.033490 2.071312 2.070459 21 22 23 21 C 0.000000 22 H 1.104147 0.000000 23 H 1.093435 1.809787 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7819945 0.6727844 0.6562959 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 598.2043795552 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.41D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000418 -0.000090 0.000295 Rot= 1.000000 0.000025 -0.000037 -0.000007 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529053605 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638452. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.38D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.32D-02 5.54D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.00D-04 2.23D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.48D-07 1.10D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-09 4.13D-06. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.69D-13 1.38D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.14D-16 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140947 -0.000029668 0.000028179 2 6 0.000212358 -0.000026336 0.000089814 3 6 -0.000281571 0.000064073 -0.000124542 4 6 -0.000390671 0.000051751 -0.000137798 5 1 0.000011217 -0.000002353 0.000000896 6 1 0.000019727 -0.000002545 0.000008136 7 6 0.000268703 -0.000021030 0.000144317 8 1 0.000008112 0.000006079 0.000014713 9 1 0.000030613 0.000001080 0.000024312 10 6 0.000191914 -0.000057645 0.000059241 11 1 0.000022867 -0.000012262 0.000008478 12 1 0.000012925 -0.000003388 0.000003775 13 6 0.000107901 -0.000019968 0.000011399 14 1 0.000006090 -0.000001745 -0.000002080 15 6 0.000134893 -0.000029263 0.000014994 16 1 0.000009508 -0.000001231 -0.000004290 17 1 -0.000030604 0.000007815 -0.000010263 18 1 -0.000056068 -0.000009684 0.000000132 19 8 -0.000087815 0.000059218 -0.000088676 20 8 -0.000361394 0.000022725 -0.000093609 21 6 -0.000025264 0.000001022 0.000062443 22 1 0.000044661 -0.000005116 0.000034413 23 1 0.000010950 0.000008473 -0.000043983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390671 RMS 0.000100281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 8 Maximum DWI gradient std dev = 0.045739155 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 16.19234 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.840791 1.413378 0.608894 2 6 0 1.696298 -1.434346 0.528827 3 6 0 -1.527790 -0.637225 -1.415229 4 6 0 -1.575819 0.692233 -1.417780 5 1 0 1.950931 2.493267 0.680561 6 1 0 1.578717 -2.513513 0.458988 7 6 0 2.695756 -0.751882 -0.377985 8 1 0 3.690119 -0.797182 0.099082 9 1 0 2.793095 -1.291621 -1.327640 10 6 0 2.318136 0.716378 -0.645284 11 1 0 1.505519 0.753954 -1.389979 12 1 0 3.168394 1.247380 -1.089596 13 6 0 1.216452 0.720454 1.575611 14 1 0 0.824113 1.225855 2.455332 15 6 0 1.025871 -0.729008 1.454746 16 1 0 0.341188 -1.224276 2.139292 17 1 0 -1.128062 -1.353543 -2.114880 18 1 0 -1.235095 1.433043 -2.123417 19 8 0 -2.067212 -1.141103 -0.239966 20 8 0 -2.148859 1.160376 -0.243072 21 6 0 -2.680694 -0.009369 0.378269 22 1 0 -3.772023 -0.049051 0.215654 23 1 0 -2.446111 0.000655 1.446262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852512 0.000000 3 C 4.432763 3.848311 0.000000 4 C 4.037411 4.361006 1.330328 0.000000 5 H 1.087854 3.938782 5.127749 4.481598 0.000000 6 H 3.938481 1.087798 4.084549 4.873415 5.025483 7 C 2.528487 1.512277 4.350559 4.627419 3.493748 8 H 2.926858 2.136815 5.435559 5.678850 3.766954 9 H 3.460356 2.160972 4.371035 4.799084 4.366633 10 C 1.512161 2.528010 4.149241 3.969914 2.247229 11 H 2.131371 2.916654 3.337212 3.082082 2.740572 12 H 2.162164 3.460927 5.070693 4.787845 2.483526 13 C 1.343311 2.443189 4.280102 4.093649 2.117413 14 H 2.116159 3.398352 4.897321 4.587529 2.454763 15 C 2.443231 1.343243 3.842703 4.127969 3.440661 16 H 3.398257 2.115195 4.058611 4.472213 4.305728 17 H 4.887626 3.869460 1.078149 2.207178 5.665035 18 H 4.114242 4.883583 2.207535 1.078339 4.374600 19 O 4.745358 3.852407 1.387844 2.233794 5.495588 20 O 4.087440 4.702515 2.234065 1.388334 4.408852 21 C 4.745653 4.605571 2.222617 2.222338 5.273188 22 H 5.813521 5.649749 2.835897 2.835652 6.279468 23 H 4.590698 4.478892 3.072188 3.072203 5.112083 6 7 8 9 10 6 H 0.000000 7 C 2.247586 0.000000 8 H 2.744693 1.103813 0.000000 9 H 2.481889 1.096648 1.756320 0.000000 10 C 3.492615 1.539427 2.174232 2.173305 0.000000 11 H 3.755048 2.169871 3.065258 2.417874 1.102873 12 H 4.366865 2.174127 2.421856 2.577604 1.096501 13 C 3.440440 2.858785 3.256130 3.868218 2.479133 14 H 4.305542 3.929653 4.225941 4.952317 3.479294 15 C 2.116987 2.479505 2.990099 3.343843 2.858184 16 H 2.452964 3.479056 3.944642 4.246881 3.927891 17 H 3.911136 4.242686 5.331607 3.999881 4.280253 18 H 5.491964 4.824109 5.845609 4.927816 3.914580 19 O 3.957884 4.780837 5.777551 4.982797 4.779727 20 O 5.280642 5.210109 6.167882 5.622409 4.506989 21 C 4.941643 5.479914 6.425407 5.875088 5.153899 22 H 5.896034 6.532882 7.500457 6.857588 6.198156 23 H 4.847164 5.507540 6.332832 6.067437 5.252131 11 12 13 14 15 11 H 0.000000 12 H 1.760356 0.000000 13 C 2.979833 3.345304 0.000000 14 H 3.933627 4.250015 1.087782 0.000000 15 C 3.243717 3.869133 1.466924 2.205304 0.000000 16 H 4.210085 4.952565 2.205855 2.517189 1.087513 17 H 3.450040 5.125968 4.839207 5.599206 4.215649 18 H 2.917201 4.527027 4.494515 5.024759 4.752860 19 O 4.204543 5.817069 4.188575 4.607264 3.550920 20 O 3.851630 5.384920 3.850514 4.015499 4.065866 21 C 4.608009 6.160023 4.141740 4.257187 3.926232 22 H 5.574525 7.180098 5.227476 5.269346 5.001747 23 H 4.922104 6.285505 3.734864 3.635066 3.547836 16 17 18 19 20 16 H 0.000000 17 H 4.502597 0.000000 18 H 5.264665 2.788653 0.000000 19 O 3.386469 2.107708 3.296367 0.000000 20 O 4.190770 3.296282 2.108318 2.302929 0.000000 21 C 3.702562 3.230056 3.229356 1.428075 1.427311 22 H 4.690420 3.758140 3.755510 2.075223 2.075525 23 H 3.122464 4.031481 4.032481 2.071362 2.070546 21 22 23 21 C 0.000000 22 H 1.104091 0.000000 23 H 1.093498 1.809671 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7813105 0.6677655 0.6516657 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 597.4195017000 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.41D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000422 -0.000096 0.000286 Rot= 1.000000 0.000028 -0.000033 -0.000008 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529114659 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638452. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.38D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.34D-02 5.62D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.03D-04 2.22D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.61D-07 1.12D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-09 4.17D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.94D-13 1.41D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.33D-16 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114073 -0.000028115 0.000021540 2 6 0.000192519 -0.000026580 0.000083988 3 6 -0.000237938 0.000060668 -0.000102987 4 6 -0.000338869 0.000044414 -0.000118217 5 1 0.000008300 -0.000002421 0.000000109 6 1 0.000018352 -0.000002201 0.000008080 7 6 0.000230834 -0.000018478 0.000121028 8 1 0.000007863 0.000005128 0.000011759 9 1 0.000025749 0.000000812 0.000020055 10 6 0.000162428 -0.000051047 0.000050121 11 1 0.000020106 -0.000010539 0.000007216 12 1 0.000010981 -0.000002850 0.000003387 13 6 0.000092597 -0.000021973 0.000011025 14 1 0.000005129 -0.000002209 -0.000002219 15 6 0.000127866 -0.000031672 0.000019886 16 1 0.000009372 -0.000002188 -0.000002146 17 1 -0.000025078 0.000006560 -0.000008113 18 1 -0.000049446 -0.000010761 0.000002492 19 8 -0.000070829 0.000060112 -0.000076508 20 8 -0.000327161 0.000021199 -0.000083985 21 6 -0.000027852 0.000006670 0.000047374 22 1 0.000043931 -0.000003700 0.000028916 23 1 0.000007074 0.000009171 -0.000042802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338869 RMS 0.000087661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 165 Maximum DWI gradient std dev = 0.050819530 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 16.45790 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.846833 1.411826 0.610013 2 6 0 1.707233 -1.436151 0.533235 3 6 0 -1.540224 -0.634035 -1.421319 4 6 0 -1.594109 0.695181 -1.424855 5 1 0 1.955696 2.491901 0.680703 6 1 0 1.591460 -2.515562 0.464236 7 6 0 2.708156 -0.752901 -0.371370 8 1 0 3.700968 -0.794320 0.109280 9 1 0 2.810234 -1.294120 -1.319664 10 6 0 2.326927 0.713642 -0.642461 11 1 0 1.514516 0.747271 -1.387711 12 1 0 3.175992 1.245978 -1.087424 13 6 0 1.221486 0.719136 1.576268 14 1 0 0.826958 1.224847 2.454836 15 6 0 1.032937 -0.730681 1.456285 16 1 0 0.346942 -1.226120 2.139404 17 1 0 -1.142301 -1.349320 -2.123060 18 1 0 -1.261401 1.436773 -2.133496 19 8 0 -2.070045 -1.139266 -0.242311 20 8 0 -2.161944 1.162105 -0.247180 21 6 0 -2.682118 -0.009415 0.380882 22 1 0 -3.774856 -0.054093 0.229815 23 1 0 -2.436547 0.002899 1.446439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852430 0.000000 3 C 4.447922 3.874229 0.000000 4 C 4.061324 4.390394 1.330313 0.000000 5 H 1.087847 3.938665 5.139205 4.501410 0.000000 6 H 3.938381 1.087792 4.111315 4.901571 5.025357 7 C 2.528049 1.512279 4.377814 4.660071 3.493107 8 H 2.925001 2.136976 5.462465 5.710519 3.764539 9 H 3.460338 2.161023 4.401424 4.833904 4.366425 10 C 1.512164 2.527428 4.168659 3.998376 2.247394 11 H 2.131424 2.914534 3.352697 3.109284 2.741662 12 H 2.162281 3.460868 5.088087 4.813637 2.483490 13 C 1.343327 2.443180 4.294606 4.115202 2.117498 14 H 2.116242 3.398286 4.907502 4.603706 2.454999 15 C 2.443141 1.343274 3.861490 4.151557 3.440646 16 H 3.398157 2.115250 4.073170 4.490325 4.305761 17 H 4.901891 3.896573 1.078154 2.207172 5.675707 18 H 4.145912 4.917106 2.207529 1.078344 4.402582 19 O 4.751469 3.867485 1.387814 2.233858 5.499447 20 O 4.106998 4.725517 2.234112 1.388297 4.425413 21 C 4.752244 4.617921 2.223061 2.222815 5.277859 22 H 5.822101 5.661753 2.838337 2.838133 6.286860 23 H 4.586069 4.480594 3.071338 3.071365 5.106200 6 7 8 9 10 6 H 0.000000 7 C 2.247714 0.000000 8 H 2.745668 1.103819 0.000000 9 H 2.481860 1.096631 1.756442 0.000000 10 C 3.491912 1.539343 2.174179 2.173316 0.000000 11 H 3.752561 2.169848 3.065625 2.418841 1.102969 12 H 4.366643 2.174194 2.422915 2.576783 1.096487 13 C 3.440460 2.858386 3.254294 3.868299 2.478868 14 H 4.305533 3.929100 4.223577 4.952315 3.479150 15 C 2.117052 2.479349 2.989459 3.343971 2.857484 16 H 2.453095 3.478973 3.944280 4.247068 3.927059 17 H 3.940517 4.272020 5.361774 4.033736 4.299248 18 H 5.523403 4.863861 5.884975 4.969739 3.952493 19 O 3.974924 4.795533 5.791994 5.000179 4.788189 20 O 5.302772 5.234552 6.190993 5.648523 4.528502 21 C 4.954916 5.493060 6.436896 5.891371 5.163388 22 H 5.908565 6.548221 7.513349 6.877642 6.211444 23 H 4.851002 5.508506 6.331876 6.071433 5.249700 11 12 13 14 15 11 H 0.000000 12 H 1.760506 0.000000 13 C 2.978562 3.345580 0.000000 14 H 3.932682 4.250413 1.087786 0.000000 15 C 3.241076 3.869150 1.466941 2.205362 0.000000 16 H 4.206905 4.952495 2.205894 2.517369 1.087520 17 H 3.463396 5.143517 4.852940 5.609050 4.233920 18 H 2.955896 4.563017 4.521292 5.045686 4.779997 19 O 4.209518 5.824474 4.194647 4.610451 3.560992 20 O 3.871596 5.404313 3.868951 4.029685 4.085547 21 C 4.616518 6.168418 4.147030 4.258909 3.934253 22 H 5.588921 7.193023 5.232041 5.269070 5.007682 23 H 4.919086 6.282221 3.729753 3.627739 3.546203 16 17 18 19 20 16 H 0.000000 17 H 4.516816 0.000000 18 H 5.285399 2.788657 0.000000 19 O 3.394398 2.107616 3.296431 0.000000 20 O 4.206413 3.296339 2.108224 2.303210 0.000000 21 C 3.707827 3.230497 3.229860 1.428134 1.427411 22 H 4.691418 3.760848 3.758374 2.075304 2.075608 23 H 3.120658 4.030496 4.031489 2.071411 2.070631 21 22 23 21 C 0.000000 22 H 1.104035 0.000000 23 H 1.093558 1.809556 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7806182 0.6627758 0.6470546 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 596.6354855734 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.41D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000421 -0.000102 0.000275 Rot= 1.000000 0.000031 -0.000029 -0.000009 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529167563 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638452. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.38D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.37D-02 5.71D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.05D-04 2.22D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.75D-07 1.15D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-09 4.26D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.22D-13 1.44D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.57D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090788 -0.000026709 0.000015901 2 6 0.000173989 -0.000026665 0.000077624 3 6 -0.000198246 0.000057730 -0.000083582 4 6 -0.000291596 0.000037107 -0.000101284 5 1 0.000005860 -0.000002709 -0.000000502 6 1 0.000017037 -0.000001622 0.000007814 7 6 0.000198183 -0.000015680 0.000100878 8 1 0.000006868 0.000004606 0.000009060 9 1 0.000021720 0.000000932 0.000016889 10 6 0.000134269 -0.000045585 0.000041030 11 1 0.000017598 -0.000009305 0.000006578 12 1 0.000008699 -0.000002539 0.000002814 13 6 0.000079657 -0.000024182 0.000011332 14 1 0.000004425 -0.000002652 -0.000002092 15 6 0.000120360 -0.000033649 0.000023222 16 1 0.000009173 -0.000002833 -0.000000564 17 1 -0.000019989 0.000005397 -0.000006395 18 1 -0.000043308 -0.000011737 0.000004394 19 8 -0.000054745 0.000061102 -0.000064979 20 8 -0.000295564 0.000019858 -0.000075451 21 6 -0.000030782 0.000011723 0.000033830 22 1 0.000041873 -0.000002349 0.000023702 23 1 0.000003733 0.000009758 -0.000040219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295564 RMS 0.000076361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 6 Maximum DWI gradient std dev = 0.055700797 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 16.72346 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852330 1.410086 0.610996 2 6 0 1.718698 -1.438209 0.537907 3 6 0 -1.552070 -0.630674 -1.427047 4 6 0 -1.612284 0.698253 -1.431880 5 1 0 1.959428 2.490407 0.680527 6 1 0 1.605159 -2.517920 0.469958 7 6 0 2.720454 -0.753929 -0.364999 8 1 0 3.711940 -0.791272 0.118726 9 1 0 2.826928 -1.296621 -1.311951 10 6 0 2.335258 0.710819 -0.639784 11 1 0 1.523049 0.740381 -1.385553 12 1 0 3.182994 1.244676 -1.085426 13 6 0 1.226519 0.717495 1.577041 14 1 0 0.829781 1.223483 2.454459 15 6 0 1.040615 -0.732778 1.458247 16 1 0 0.353789 -1.228582 2.140276 17 1 0 -1.155377 -1.344970 -2.130496 18 1 0 -1.287566 1.440528 -2.143513 19 8 0 -2.072577 -1.137096 -0.244443 20 8 0 -2.175548 1.164069 -0.251616 21 6 0 -2.683957 -0.009177 0.383043 22 1 0 -3.777858 -0.059260 0.242879 23 1 0 -2.428085 0.005834 1.446197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852365 0.000000 3 C 4.461867 3.900139 0.000000 4 C 4.084556 4.420405 1.330299 0.000000 5 H 1.087841 3.938568 5.149139 4.520090 0.000000 6 H 3.938301 1.087788 4.138650 4.930791 5.025255 7 C 2.527680 1.512281 4.404271 4.692514 3.492564 8 H 2.923433 2.137114 5.488626 5.741989 3.762491 9 H 3.460321 2.161063 4.430842 4.868317 4.366246 10 C 1.512166 2.526939 4.186968 4.026247 2.247533 11 H 2.131464 2.912771 3.367175 3.135958 2.742573 12 H 2.162377 3.460816 5.104358 4.838729 2.483455 13 C 1.343341 2.443174 4.308440 4.136759 2.117572 14 H 2.116313 3.398228 4.917031 4.619868 2.455205 15 C 2.443068 1.343300 3.880381 4.175950 3.440638 16 H 3.398072 2.115303 4.088470 4.509816 4.305789 17 H 4.914510 3.922930 1.078158 2.207168 5.684539 18 H 4.176983 4.951239 2.207524 1.078348 4.429494 19 O 4.756554 3.882848 1.387783 2.233917 5.501947 20 O 4.126551 4.749774 2.234158 1.388263 4.441406 21 C 4.758589 4.631360 2.223478 2.223261 5.281803 22 H 5.830394 5.674563 2.840651 2.840485 6.293551 23 H 4.581641 4.483978 3.070517 3.070554 5.099963 6 7 8 9 10 6 H 0.000000 7 C 2.247821 0.000000 8 H 2.746489 1.103825 0.000000 9 H 2.481832 1.096617 1.756547 0.000000 10 C 3.491321 1.539275 2.174136 2.173329 0.000000 11 H 3.750492 2.169856 3.065952 2.419689 1.103055 12 H 4.366453 2.174254 2.423809 2.576099 1.096475 13 C 3.440481 2.858050 3.252750 3.868364 2.478641 14 H 4.305526 3.928631 4.221579 4.952308 3.479026 15 C 2.117111 2.479220 2.988933 3.344073 2.856887 16 H 2.453219 3.478908 3.943994 4.247224 3.926350 17 H 3.969727 4.299811 5.390395 4.065847 4.316599 18 H 5.555843 4.903364 5.923995 5.011241 3.989803 19 O 3.992842 4.809834 5.806215 5.016988 4.795841 20 O 5.326486 5.259506 6.214743 5.674863 4.550108 21 C 4.969695 5.506531 6.448957 5.907654 5.172726 22 H 5.922283 6.563546 7.526509 6.897228 6.224331 23 H 4.856895 5.510456 6.332256 6.076095 5.247643 11 12 13 14 15 11 H 0.000000 12 H 1.760627 0.000000 13 C 2.977485 3.345810 0.000000 14 H 3.931883 4.250746 1.087790 0.000000 15 C 3.238848 3.869158 1.466957 2.205413 0.000000 16 H 4.204219 4.952430 2.205925 2.517519 1.087527 17 H 3.475283 5.159448 4.865493 5.617794 4.251616 18 H 2.994038 4.598240 4.548178 5.066716 4.807947 19 O 4.213737 5.831048 4.200160 4.613035 3.571357 20 O 3.891650 5.423625 3.888119 4.044548 4.106746 21 C 4.624789 6.176542 4.152771 4.261053 3.943615 22 H 5.602752 7.205422 5.237091 5.269426 5.014820 23 H 4.916282 6.279176 3.725548 3.621181 3.546487 16 17 18 19 20 16 H 0.000000 17 H 4.531073 0.000000 18 H 5.307452 2.788663 0.000000 19 O 3.403308 2.107525 3.296491 0.000000 20 O 4.224153 3.296394 2.108131 2.303479 0.000000 21 C 3.715201 3.230910 3.230331 1.428190 1.427508 22 H 4.694458 3.763424 3.761088 2.075378 2.075682 23 H 3.121594 4.029540 4.030527 2.071458 2.070713 21 22 23 21 C 0.000000 22 H 1.103980 0.000000 23 H 1.093614 1.809447 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7799396 0.6578254 0.6424734 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 595.8547926475 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.42D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000417 -0.000109 0.000263 Rot= 1.000000 0.000033 -0.000023 -0.000010 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529213260 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638452. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.38D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.39D-02 5.81D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.08D-04 2.21D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.92D-07 1.17D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-09 4.37D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.54D-13 1.48D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-16 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070632 -0.000025606 0.000011639 2 6 0.000157116 -0.000026618 0.000071037 3 6 -0.000162335 0.000055637 -0.000066659 4 6 -0.000249063 0.000029619 -0.000087134 5 1 0.000003788 -0.000003208 -0.000000931 6 1 0.000015829 -0.000000899 0.000007444 7 6 0.000169647 -0.000012713 0.000083177 8 1 0.000005653 0.000004263 0.000006650 9 1 0.000018300 0.000001163 0.000014218 10 6 0.000108474 -0.000040904 0.000032714 11 1 0.000015412 -0.000008305 0.000006320 12 1 0.000006366 -0.000002379 0.000002217 13 6 0.000068725 -0.000026504 0.000011933 14 1 0.000003874 -0.000003080 -0.000001777 15 6 0.000113094 -0.000035075 0.000025720 16 1 0.000008956 -0.000003299 0.000000700 17 1 -0.000015404 0.000004385 -0.000005070 18 1 -0.000037744 -0.000012655 0.000005798 19 8 -0.000040382 0.000062184 -0.000054141 20 8 -0.000267498 0.000018406 -0.000068474 21 6 -0.000033631 0.000016442 0.000022441 22 1 0.000039225 -0.000001096 0.000019084 23 1 0.000000965 0.000010242 -0.000036907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267498 RMS 0.000066475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 6 Maximum DWI gradient std dev = 0.060525494 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 16.98899 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.857208 1.408123 0.611870 2 6 0 1.730713 -1.440548 0.542817 3 6 0 -1.563156 -0.627141 -1.432324 4 6 0 -1.630247 0.701437 -1.438870 5 1 0 1.962035 2.488747 0.680077 6 1 0 1.619860 -2.520612 0.476107 7 6 0 2.732600 -0.754935 -0.358935 8 1 0 3.723007 -0.787947 0.127320 9 1 0 2.843125 -1.299076 -1.304576 10 6 0 2.342966 0.707908 -0.637284 11 1 0 1.530870 0.733231 -1.383443 12 1 0 3.189157 1.243528 -1.083721 13 6 0 1.231573 0.715455 1.577992 14 1 0 0.832664 1.221652 2.454310 15 6 0 1.048954 -0.735370 1.460666 16 1 0 0.361826 -1.231769 2.141968 17 1 0 -1.166998 -1.340516 -2.137014 18 1 0 -1.313455 1.444257 -2.153505 19 8 0 -2.074742 -1.134536 -0.246286 20 8 0 -2.189736 1.166307 -0.256479 21 6 0 -2.686270 -0.008590 0.384708 22 1 0 -3.781088 -0.064553 0.254721 23 1 0 -2.420868 0.009616 1.445530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852313 0.000000 3 C 4.474362 3.925861 0.000000 4 C 4.106979 4.450982 1.330287 0.000000 5 H 1.087837 3.938490 5.157321 4.537500 0.000000 6 H 3.938238 1.087785 4.166405 4.961042 5.025173 7 C 2.527369 1.512283 4.429675 4.724587 3.492104 8 H 2.922109 2.137232 5.513789 5.773088 3.760756 9 H 3.460307 2.161096 4.459050 4.902158 4.366093 10 C 1.512166 2.526530 4.203835 4.053271 2.247650 11 H 2.131489 2.911310 3.380236 3.161763 2.743328 12 H 2.162455 3.460773 5.119121 4.862782 2.483422 13 C 1.343354 2.443169 4.321467 4.158325 2.117637 14 H 2.116376 3.398177 4.925842 4.636099 2.455384 15 C 2.443008 1.343323 3.899259 4.201171 3.440634 16 H 3.397998 2.115354 4.104473 4.530789 4.305813 17 H 4.925160 3.948194 1.078162 2.207165 5.691230 18 H 4.207339 4.985901 2.207519 1.078351 4.455219 19 O 4.760439 3.898438 1.387752 2.233972 5.502899 20 O 4.146114 4.775405 2.234205 1.388230 4.456814 21 C 4.764648 4.645992 2.223870 2.223682 5.284948 22 H 5.838382 5.688261 2.842859 2.842729 6.299502 23 H 4.577416 4.489263 3.069718 3.069765 5.093313 6 7 8 9 10 6 H 0.000000 7 C 2.247910 0.000000 8 H 2.747181 1.103829 0.000000 9 H 2.481805 1.096604 1.756636 0.000000 10 C 3.490825 1.539222 2.174101 2.173344 0.000000 11 H 3.748778 2.169887 3.066244 2.420435 1.103129 12 H 4.366292 2.174307 2.424563 2.575529 1.096465 13 C 3.440501 2.857765 3.251448 3.868415 2.478447 14 H 4.305521 3.928232 4.219888 4.952297 3.478922 15 C 2.117163 2.479112 2.988501 3.344155 2.856381 16 H 2.453337 3.478859 3.943770 4.247357 3.925749 17 H 3.998450 4.325660 5.417074 4.095822 4.331868 18 H 5.589220 4.942417 5.962453 5.052100 4.026232 19 O 4.011626 4.823622 5.820103 5.033137 4.802460 20 O 5.351923 5.284985 6.239146 5.701431 4.571710 21 C 4.986118 5.520344 6.461616 5.923956 5.181800 22 H 5.937295 6.578855 7.539958 6.916332 6.236698 23 H 4.865112 5.513517 6.334112 6.081560 5.245935 11 12 13 14 15 11 H 0.000000 12 H 1.760725 0.000000 13 C 2.976573 3.346000 0.000000 14 H 3.931207 4.251024 1.087794 0.000000 15 C 3.236971 3.869162 1.466973 2.205458 0.000000 16 H 4.201953 4.952370 2.205949 2.517642 1.087533 17 H 3.485225 5.173277 4.876621 5.625266 4.268483 18 H 3.031293 4.632304 4.575193 5.087960 4.836732 19 O 4.216885 5.836534 4.205019 4.614961 3.581968 20 O 3.911587 5.442682 3.908185 4.060338 4.129658 21 C 4.632594 6.184233 4.159046 4.263760 3.954465 22 H 5.615775 7.217120 5.242731 5.270600 5.023306 23 H 4.913546 6.276307 3.722375 3.615542 3.548928 16 17 18 19 20 16 H 0.000000 17 H 4.545197 0.000000 18 H 5.330926 2.788671 0.000000 19 O 3.413222 2.107434 3.296546 0.000000 20 O 4.244265 3.296448 2.108040 2.303738 0.000000 21 C 3.724919 3.231300 3.230776 1.428243 1.427602 22 H 4.699769 3.765892 3.763678 2.075448 2.075751 23 H 3.125612 4.028606 4.029592 2.071504 2.070794 21 22 23 21 C 0.000000 22 H 1.103927 0.000000 23 H 1.093669 1.809344 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7792820 0.6529314 0.6379398 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 595.0804147576 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.42D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000410 -0.000117 0.000250 Rot= 1.000000 0.000034 -0.000017 -0.000011 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=164757422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529252735 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638452. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.39D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.42D-02 5.91D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.12D-04 2.20D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.10D-07 1.19D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.14D-09 4.49D-06. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.91D-13 1.53D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.12D-16 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053394 -0.000024751 0.000008933 2 6 0.000142012 -0.000026541 0.000064337 3 6 -0.000130200 0.000054571 -0.000052265 4 6 -0.000211467 0.000021782 -0.000075909 5 1 0.000002029 -0.000003930 -0.000001159 6 1 0.000014777 0.000000018 0.000006981 7 6 0.000144750 -0.000009717 0.000067722 8 1 0.000004383 0.000004017 0.000004522 9 1 0.000015386 0.000001400 0.000011796 10 6 0.000085489 -0.000036719 0.000025487 11 1 0.000013406 -0.000007464 0.000006195 12 1 0.000004062 -0.000002369 0.000001696 13 6 0.000059824 -0.000028919 0.000012931 14 1 0.000003437 -0.000003480 -0.000001301 15 6 0.000106291 -0.000036104 0.000027703 16 1 0.000008803 -0.000003567 0.000001686 17 1 -0.000011379 0.000003643 -0.000004055 18 1 -0.000032748 -0.000013526 0.000006671 19 8 -0.000027922 0.000063509 -0.000043808 20 8 -0.000243578 0.000016532 -0.000063341 21 6 -0.000036052 0.000020851 0.000013428 22 1 0.000036627 0.000000088 0.000015231 23 1 -0.000001323 0.000010673 -0.000033480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243578 RMS 0.000058077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 6 Maximum DWI gradient std dev = 0.065581056 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26550 NET REACTION COORDINATE UP TO THIS POINT = 17.25450 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001382 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -500.490587 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03867 -17.25450 2 -0.03863 -16.98899 3 -0.03858 -16.72346 4 -0.03853 -16.45790 5 -0.03847 -16.19234 6 -0.03840 -15.92676 7 -0.03832 -15.66122 8 -0.03823 -15.39581 9 -0.03812 -15.13073 10 -0.03800 -14.86605 11 -0.03785 -14.60134 12 -0.03766 -14.33628 13 -0.03744 -14.07094 14 -0.03718 -13.80546 15 -0.03690 -13.53992 16 -0.03659 -13.27436 17 -0.03628 -13.00879 18 -0.03598 -12.74321 19 -0.03568 -12.47765 20 -0.03542 -12.21211 21 -0.03519 -11.94663 22 -0.03499 -11.68131 23 -0.03483 -11.41649 24 -0.03470 -11.15244 25 -0.03459 -10.88816 26 -0.03447 -10.62308 27 -0.03434 -10.35764 28 -0.03420 -10.09208 29 -0.03405 -9.82649 30 -0.03388 -9.56089 31 -0.03369 -9.29529 32 -0.03348 -9.02968 33 -0.03325 -8.76408 34 -0.03300 -8.49847 35 -0.03272 -8.23286 36 -0.03242 -7.96726 37 -0.03208 -7.70165 38 -0.03171 -7.43605 39 -0.03131 -7.17045 40 -0.03087 -6.90485 41 -0.03039 -6.63925 42 -0.02987 -6.37365 43 -0.02930 -6.10806 44 -0.02868 -5.84248 45 -0.02800 -5.57689 46 -0.02727 -5.31132 47 -0.02646 -5.04574 48 -0.02559 -4.78017 49 -0.02463 -4.51460 50 -0.02360 -4.24903 51 -0.02247 -3.98347 52 -0.02125 -3.71790 53 -0.01993 -3.45233 54 -0.01851 -3.18677 55 -0.01698 -2.92120 56 -0.01534 -2.65564 57 -0.01361 -2.39008 58 -0.01179 -2.12452 59 -0.00990 -1.85896 60 -0.00798 -1.59340 61 -0.00607 -1.32784 62 -0.00425 -1.06228 63 -0.00261 -0.79672 64 -0.00126 -0.53116 65 -0.00034 -0.26562 66 0.00000 0.00000 67 -0.00038 0.26563 68 -0.00161 0.53118 69 -0.00376 0.79675 70 -0.00685 1.06233 71 -0.01085 1.32791 72 -0.01569 1.59349 73 -0.02123 1.85907 74 -0.02735 2.12465 75 -0.03389 2.39023 76 -0.04072 2.65580 77 -0.04769 2.92137 78 -0.05464 3.18694 79 -0.06144 3.45251 80 -0.06793 3.71806 81 -0.07395 3.98360 82 -0.07936 4.24911 83 -0.08399 4.51453 84 -0.08776 4.77979 85 -0.09059 5.04469 86 -0.09257 5.30906 87 -0.09384 5.57314 88 -0.09455 5.83577 89 -0.09491 6.09127 90 -0.09519 6.35442 91 -0.09547 6.61925 92 -0.09575 6.88446 93 -0.09602 7.14979 94 -0.09626 7.41514 95 -0.09646 7.68047 96 -0.09660 7.94574 97 -0.09668 8.21097 -------------------------------------------------------------------------- Total number of points: 96 Total number of gradient calculations: 97 Total number of Hessian calculations: 97 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.857208 1.408123 0.611870 2 6 0 1.730713 -1.440548 0.542817 3 6 0 -1.563156 -0.627141 -1.432324 4 6 0 -1.630247 0.701437 -1.438870 5 1 0 1.962035 2.488747 0.680077 6 1 0 1.619860 -2.520612 0.476107 7 6 0 2.732600 -0.754935 -0.358935 8 1 0 3.723007 -0.787947 0.127320 9 1 0 2.843125 -1.299076 -1.304576 10 6 0 2.342966 0.707908 -0.637284 11 1 0 1.530870 0.733231 -1.383443 12 1 0 3.189157 1.243528 -1.083721 13 6 0 1.231573 0.715455 1.577992 14 1 0 0.832664 1.221652 2.454310 15 6 0 1.048954 -0.735370 1.460666 16 1 0 0.361826 -1.231769 2.141968 17 1 0 -1.166998 -1.340516 -2.137014 18 1 0 -1.313455 1.444257 -2.153505 19 8 0 -2.074742 -1.134536 -0.246286 20 8 0 -2.189736 1.166307 -0.256479 21 6 0 -2.686270 -0.008590 0.384708 22 1 0 -3.781088 -0.064553 0.254721 23 1 0 -2.420868 0.009616 1.445530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852313 0.000000 3 C 4.474362 3.925861 0.000000 4 C 4.106979 4.450982 1.330287 0.000000 5 H 1.087837 3.938490 5.157321 4.537500 0.000000 6 H 3.938238 1.087785 4.166405 4.961042 5.025173 7 C 2.527369 1.512283 4.429675 4.724587 3.492104 8 H 2.922109 2.137232 5.513789 5.773088 3.760756 9 H 3.460307 2.161096 4.459050 4.902158 4.366093 10 C 1.512166 2.526530 4.203835 4.053271 2.247650 11 H 2.131489 2.911310 3.380236 3.161763 2.743328 12 H 2.162455 3.460773 5.119121 4.862782 2.483422 13 C 1.343354 2.443169 4.321467 4.158325 2.117637 14 H 2.116376 3.398177 4.925842 4.636099 2.455384 15 C 2.443008 1.343323 3.899259 4.201171 3.440634 16 H 3.397998 2.115354 4.104473 4.530789 4.305813 17 H 4.925160 3.948194 1.078162 2.207165 5.691230 18 H 4.207339 4.985901 2.207519 1.078351 4.455219 19 O 4.760439 3.898438 1.387752 2.233972 5.502899 20 O 4.146114 4.775405 2.234205 1.388230 4.456814 21 C 4.764648 4.645992 2.223870 2.223682 5.284948 22 H 5.838382 5.688261 2.842859 2.842729 6.299502 23 H 4.577416 4.489263 3.069718 3.069765 5.093313 6 7 8 9 10 6 H 0.000000 7 C 2.247910 0.000000 8 H 2.747181 1.103829 0.000000 9 H 2.481805 1.096604 1.756636 0.000000 10 C 3.490825 1.539222 2.174101 2.173344 0.000000 11 H 3.748778 2.169887 3.066244 2.420435 1.103129 12 H 4.366292 2.174307 2.424563 2.575529 1.096465 13 C 3.440501 2.857765 3.251448 3.868415 2.478447 14 H 4.305521 3.928232 4.219888 4.952297 3.478922 15 C 2.117163 2.479112 2.988501 3.344155 2.856381 16 H 2.453337 3.478859 3.943770 4.247357 3.925749 17 H 3.998450 4.325660 5.417074 4.095822 4.331868 18 H 5.589220 4.942417 5.962453 5.052100 4.026232 19 O 4.011626 4.823622 5.820103 5.033137 4.802460 20 O 5.351923 5.284985 6.239146 5.701431 4.571710 21 C 4.986118 5.520344 6.461616 5.923956 5.181800 22 H 5.937295 6.578855 7.539958 6.916332 6.236698 23 H 4.865112 5.513517 6.334112 6.081560 5.245935 11 12 13 14 15 11 H 0.000000 12 H 1.760725 0.000000 13 C 2.976573 3.346000 0.000000 14 H 3.931207 4.251024 1.087794 0.000000 15 C 3.236971 3.869162 1.466973 2.205458 0.000000 16 H 4.201953 4.952370 2.205949 2.517642 1.087533 17 H 3.485225 5.173277 4.876621 5.625266 4.268483 18 H 3.031293 4.632304 4.575193 5.087960 4.836732 19 O 4.216885 5.836534 4.205019 4.614961 3.581968 20 O 3.911587 5.442682 3.908185 4.060338 4.129658 21 C 4.632594 6.184233 4.159046 4.263760 3.954465 22 H 5.615775 7.217120 5.242731 5.270600 5.023306 23 H 4.913546 6.276307 3.722375 3.615542 3.548928 16 17 18 19 20 16 H 0.000000 17 H 4.545197 0.000000 18 H 5.330926 2.788671 0.000000 19 O 3.413222 2.107434 3.296546 0.000000 20 O 4.244265 3.296448 2.108040 2.303738 0.000000 21 C 3.724919 3.231300 3.230776 1.428243 1.427602 22 H 4.699769 3.765892 3.763678 2.075448 2.075751 23 H 3.125612 4.028606 4.029592 2.071504 2.070794 21 22 23 21 C 0.000000 22 H 1.103927 0.000000 23 H 1.093669 1.809344 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7792820 0.6529314 0.6379398 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17368 -19.17318 -10.28980 -10.23205 -10.23111 Alpha occ. eigenvalues -- -10.18237 -10.18147 -10.17794 -10.17765 -10.17535 Alpha occ. eigenvalues -- -10.17497 -1.10595 -1.01058 -0.82714 -0.76651 Alpha occ. eigenvalues -- -0.73177 -0.73086 -0.64688 -0.61057 -0.60940 Alpha occ. eigenvalues -- -0.57910 -0.53637 -0.50173 -0.49693 -0.48003 Alpha occ. eigenvalues -- -0.44925 -0.43881 -0.43452 -0.41097 -0.40624 Alpha occ. eigenvalues -- -0.38563 -0.38308 -0.36329 -0.36138 -0.34898 Alpha occ. eigenvalues -- -0.33576 -0.32504 -0.31015 -0.29525 -0.20202 Alpha occ. eigenvalues -- -0.19107 Alpha virt. eigenvalues -- -0.01420 0.04176 0.08882 0.09421 0.11653 Alpha virt. eigenvalues -- 0.12141 0.12679 0.14080 0.14426 0.14634 Alpha virt. eigenvalues -- 0.15852 0.16392 0.17177 0.17553 0.18503 Alpha virt. eigenvalues -- 0.19571 0.20135 0.21688 0.23699 0.25937 Alpha virt. eigenvalues -- 0.27375 0.32737 0.34551 0.39341 0.41000 Alpha virt. eigenvalues -- 0.45832 0.48686 0.48872 0.49564 0.53006 Alpha virt. eigenvalues -- 0.54635 0.54756 0.55354 0.55872 0.58185 Alpha virt. eigenvalues -- 0.59523 0.60009 0.61253 0.62701 0.63609 Alpha virt. eigenvalues -- 0.64993 0.65396 0.67366 0.69815 0.71354 Alpha virt. eigenvalues -- 0.73024 0.74259 0.76785 0.77173 0.81659 Alpha virt. eigenvalues -- 0.83102 0.83324 0.84125 0.85299 0.85846 Alpha virt. eigenvalues -- 0.87097 0.87390 0.88320 0.91062 0.91602 Alpha virt. eigenvalues -- 0.93662 0.94854 0.95823 0.97161 0.99191 Alpha virt. eigenvalues -- 1.01621 1.03483 1.05946 1.07478 1.08217 Alpha virt. eigenvalues -- 1.09589 1.10478 1.15629 1.18190 1.22058 Alpha virt. eigenvalues -- 1.26112 1.30551 1.34945 1.38951 1.40155 Alpha virt. eigenvalues -- 1.41705 1.44868 1.45225 1.51121 1.52092 Alpha virt. eigenvalues -- 1.52752 1.57611 1.58134 1.60471 1.69866 Alpha virt. eigenvalues -- 1.70656 1.72115 1.74086 1.85590 1.86351 Alpha virt. eigenvalues -- 1.87562 1.90865 1.91540 1.93631 1.94463 Alpha virt. eigenvalues -- 1.94995 1.98397 1.99318 2.01746 2.03988 Alpha virt. eigenvalues -- 2.05718 2.07529 2.15858 2.17860 2.19250 Alpha virt. eigenvalues -- 2.20087 2.23475 2.24137 2.26364 2.26599 Alpha virt. eigenvalues -- 2.33614 2.38115 2.39035 2.39399 2.43187 Alpha virt. eigenvalues -- 2.52514 2.53188 2.53407 2.56469 2.57060 Alpha virt. eigenvalues -- 2.61802 2.68385 2.69162 2.69587 2.72558 Alpha virt. eigenvalues -- 2.74173 2.74905 2.87234 2.91001 2.94939 Alpha virt. eigenvalues -- 3.10865 3.17796 3.92909 4.03633 4.11230 Alpha virt. eigenvalues -- 4.15033 4.17509 4.18960 4.30033 4.34738 Alpha virt. eigenvalues -- 4.38314 4.39725 4.60946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.929956 -0.040702 -0.000386 0.000872 0.361052 0.000288 2 C -0.040702 4.933358 0.002079 -0.000046 0.000268 0.361016 3 C -0.000386 0.002079 4.818124 0.625221 -0.000004 0.000017 4 C 0.000872 -0.000046 0.625221 4.819818 -0.000025 0.000001 5 H 0.361052 0.000268 -0.000004 -0.000025 0.602551 0.000013 6 H 0.000288 0.361016 0.000017 0.000001 0.000013 0.601948 7 C -0.027412 0.370145 -0.000140 -0.000066 0.003796 -0.052341 8 H 0.001561 -0.041160 0.000003 0.000000 0.000041 0.002612 9 H 0.003817 -0.029814 0.000001 -0.000002 -0.000143 -0.004225 10 C 0.373604 -0.028080 -0.000975 -0.001716 -0.051771 0.003763 11 H -0.041955 0.001877 0.003373 0.004837 0.002504 0.000046 12 H -0.029923 0.003927 0.000016 0.000036 -0.004228 -0.000141 13 C 0.664379 -0.031029 -0.000199 0.001087 -0.035565 0.005080 14 H -0.049791 0.005895 0.000010 0.000014 -0.008145 -0.000168 15 C -0.030725 0.664018 0.000842 -0.000858 0.005075 -0.034836 16 H 0.005840 -0.048663 -0.000053 -0.000031 -0.000167 -0.008145 17 H -0.000016 0.000227 0.372374 -0.042330 0.000000 0.000015 18 H 0.000028 -0.000004 -0.042212 0.372000 0.000004 0.000000 19 O 0.000024 -0.000644 0.246098 -0.043471 0.000000 -0.000008 20 O -0.000146 -0.000023 -0.044127 0.248771 0.000003 0.000000 21 C 0.000036 0.000057 -0.059641 -0.060702 0.000001 0.000000 22 H 0.000001 -0.000001 0.007036 0.007531 0.000000 0.000000 23 H 0.000011 0.000076 0.004890 0.004519 -0.000001 -0.000002 7 8 9 10 11 12 1 C -0.027412 0.001561 0.003817 0.373604 -0.041955 -0.029923 2 C 0.370145 -0.041160 -0.029814 -0.028080 0.001877 0.003927 3 C -0.000140 0.000003 0.000001 -0.000975 0.003373 0.000016 4 C -0.000066 0.000000 -0.000002 -0.001716 0.004837 0.000036 5 H 0.003796 0.000041 -0.000143 -0.051771 0.002504 -0.004228 6 H -0.052341 0.002612 -0.004225 0.003763 0.000046 -0.000141 7 C 5.034632 0.358961 0.364044 0.373477 -0.036832 -0.033371 8 H 0.358961 0.609641 -0.038205 -0.037192 0.006745 -0.006889 9 H 0.364044 -0.038205 0.605483 -0.033236 -0.006826 -0.000139 10 C 0.373477 -0.037192 -0.033236 5.044624 0.350065 0.361631 11 H -0.036832 0.006745 -0.006826 0.350065 0.611407 -0.036591 12 H -0.033371 -0.006889 -0.000139 0.361631 -0.036591 0.606091 13 C -0.027963 0.003914 0.000791 -0.035149 -0.007450 0.003268 14 H -0.000112 0.000008 0.000009 0.006576 -0.000171 -0.000147 15 C -0.034470 -0.007544 0.003232 -0.027363 0.003323 0.000747 16 H 0.006562 -0.000179 -0.000149 -0.000105 0.000003 0.000009 17 H 0.000010 0.000001 0.000023 -0.000004 0.000141 -0.000001 18 H -0.000003 0.000000 0.000000 0.000014 0.000497 -0.000002 19 O 0.000013 0.000000 0.000001 0.000017 -0.000131 0.000000 20 O 0.000003 0.000000 0.000000 0.000035 -0.000214 -0.000001 21 C -0.000001 0.000000 -0.000001 0.000011 -0.000038 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000000 23 H -0.000001 0.000000 0.000000 0.000002 0.000008 0.000000 13 14 15 16 17 18 1 C 0.664379 -0.049791 -0.030725 0.005840 -0.000016 0.000028 2 C -0.031029 0.005895 0.664018 -0.048663 0.000227 -0.000004 3 C -0.000199 0.000010 0.000842 -0.000053 0.372374 -0.042212 4 C 0.001087 0.000014 -0.000858 -0.000031 -0.042330 0.372000 5 H -0.035565 -0.008145 0.005075 -0.000167 0.000000 0.000004 6 H 0.005080 -0.000168 -0.034836 -0.008145 0.000015 0.000000 7 C -0.027963 -0.000112 -0.034470 0.006562 0.000010 -0.000003 8 H 0.003914 0.000008 -0.007544 -0.000179 0.000001 0.000000 9 H 0.000791 0.000009 0.003232 -0.000149 0.000023 0.000000 10 C -0.035149 0.006576 -0.027363 -0.000105 -0.000004 0.000014 11 H -0.007450 -0.000171 0.003323 0.000003 0.000141 0.000497 12 H 0.003268 -0.000147 0.000747 0.000009 -0.000001 -0.000002 13 C 4.824959 0.360826 0.434680 -0.049101 -0.000014 0.000000 14 H 0.360826 0.618625 -0.048682 -0.005130 0.000000 -0.000001 15 C 0.434680 -0.048682 4.817869 0.360794 0.000053 -0.000005 16 H -0.049101 -0.005130 0.360794 0.615763 -0.000001 -0.000001 17 H -0.000014 0.000000 0.000053 -0.000001 0.532442 0.000919 18 H 0.000000 -0.000001 -0.000005 -0.000001 0.000919 0.531994 19 O -0.000191 -0.000010 0.001073 0.000466 -0.035017 0.002702 20 O 0.000217 -0.000018 0.000014 -0.000006 0.002713 -0.034864 21 C 0.000240 -0.000019 0.000418 0.000009 0.006417 0.006404 22 H 0.000006 -0.000001 0.000028 0.000003 -0.000087 -0.000063 23 H 0.000249 0.000153 0.000274 0.000457 -0.000193 -0.000200 19 20 21 22 23 1 C 0.000024 -0.000146 0.000036 0.000001 0.000011 2 C -0.000644 -0.000023 0.000057 -0.000001 0.000076 3 C 0.246098 -0.044127 -0.059641 0.007036 0.004890 4 C -0.043471 0.248771 -0.060702 0.007531 0.004519 5 H 0.000000 0.000003 0.000001 0.000000 -0.000001 6 H -0.000008 0.000000 0.000000 0.000000 -0.000002 7 C 0.000013 0.000003 -0.000001 0.000000 -0.000001 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000001 0.000000 -0.000001 0.000000 0.000000 10 C 0.000017 0.000035 0.000011 0.000000 0.000002 11 H -0.000131 -0.000214 -0.000038 -0.000003 0.000008 12 H 0.000000 -0.000001 0.000000 0.000000 0.000000 13 C -0.000191 0.000217 0.000240 0.000006 0.000249 14 H -0.000010 -0.000018 -0.000019 -0.000001 0.000153 15 C 0.001073 0.000014 0.000418 0.000028 0.000274 16 H 0.000466 -0.000006 0.000009 0.000003 0.000457 17 H -0.035017 0.002713 0.006417 -0.000087 -0.000193 18 H 0.002702 -0.034864 0.006404 -0.000063 -0.000200 19 O 8.168041 -0.041881 0.263119 -0.053097 -0.033796 20 O -0.041881 8.164332 0.264752 -0.053279 -0.033364 21 C 0.263119 0.264752 4.651591 0.352232 0.368601 22 H -0.053097 -0.053279 0.352232 0.675863 -0.068929 23 H -0.033796 -0.033364 0.368601 -0.068929 0.602296 Mulliken charges: 1 1 C -0.120410 2 C -0.122778 3 C 0.067654 4 C 0.064542 5 H 0.124741 6 H 0.125068 7 C -0.298932 8 H 0.147683 9 H 0.135339 10 C -0.298228 11 H 0.145384 12 H 0.135708 13 C -0.113035 14 H 0.120278 15 C -0.107957 16 H 0.121823 17 H 0.162329 18 H 0.162793 19 O -0.473309 20 O -0.472917 21 C 0.206515 22 H 0.132761 23 H 0.154948 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004331 2 C 0.002290 3 C 0.229983 4 C 0.227335 7 C -0.015909 10 C -0.017136 13 C 0.007243 15 C 0.013866 19 O -0.473309 20 O -0.472917 21 C 0.494223 APT charges: 1 1 C -0.431887 2 C -0.318929 3 C -0.376957 4 C -0.341975 5 H 0.551935 6 H 0.491048 7 C -1.041515 8 H 0.600019 9 H 0.451086 10 C -0.771352 11 H 0.174566 12 H 0.624862 13 C -0.579324 14 H 0.478889 15 C -0.631106 16 H 0.396188 17 H 0.481792 18 H 0.512540 19 O -0.318166 20 O -0.310077 21 C -0.587127 22 H 0.635338 23 H 0.310153 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.120048 2 C 0.172119 3 C 0.104835 4 C 0.170565 7 C 0.009589 10 C 0.028076 13 C -0.100435 15 C -0.234918 19 O -0.318166 20 O -0.310077 21 C 0.358364 Electronic spatial extent (au): = 1999.4648 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0991 Y= -0.0328 Z= -0.9215 Tot= 0.9274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.8689 YY= -65.4767 ZZ= -59.9404 XY= 0.4563 XZ= -3.5935 YZ= 0.1399 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4402 YY= -2.0481 ZZ= 3.4883 XY= 0.4563 XZ= -3.5935 YZ= 0.1399 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.4978 YYY= 0.3671 ZZZ= -6.8052 XYY= 1.8141 XXY= -0.2154 XXZ= 0.3733 XZZ= -18.3738 YZZ= 1.2377 YYZ= -4.8801 XYZ= 1.3451 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1655.4240 YYYY= -450.6416 ZZZZ= -472.3838 XXXY= 13.6065 XXXZ= -155.8452 YYYX= 11.8089 YYYZ= 4.3335 ZZZX= -118.8032 ZZZY= 6.4385 XXYY= -375.7577 XXZZ= -374.6141 YYZZ= -145.9759 XXYZ= -0.1110 YYXZ= -34.3491 ZZXY= 3.0739 N-N= 5.950804147576D+02 E-N=-2.355220119726D+03 KE= 4.958571386511D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.460 1.012 174.039 -33.364 1.043 135.139 This type of calculation cannot be archived. The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 2 days 10 hours 20 minutes 54.5 seconds. File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 7 Scr= 2 Normal termination of Gaussian 09 at Thu Feb 16 04:52:36 2017.