Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043286/Gau-26170.inp" -scrdir="/home/scan-user-1/run/10043286/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26171. 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 28-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1145357.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(11,13)) b3lyp/6-31g(d,p) geom=conn ectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=4,38=1,42=200,44=3,57=2,71=1,101=11,102=13/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=101,11=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=1,101=11,102=13/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=101,11=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=1,101=11,102=13/23(-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 -1.1014 1.36595 0.28622 C -1.10147 -1.366 0.2859 H -0.96316 -2.44436 0.23783 H -0.96303 2.44432 0.23843 C -2.08254 -0.77843 -0.70684 H -1.88514 -1.17161 -1.71229 H -3.08614 -1.13916 -0.4463 C -2.0823 0.77868 -0.70686 H -1.88436 1.17177 -1.71224 H -3.08589 1.13974 -0.44677 C 0.75429 -0.69184 -0.88892 C 2.58789 -0.00006 0.20751 C 0.75431 0.69205 -0.88873 H 0.44644 -1.34328 -1.69468 H 2.85653 -0.00021 1.26782 H 3.49613 -0.00004 -0.42145 H 0.44637 1.34376 -1.69424 O 1.79724 -1.1441 -0.08412 O 1.79737 1.14405 -0.08389 C -0.81347 0.70515 1.46663 H -0.37283 1.24487 2.30008 C -0.81347 -0.70549 1.46646 H -0.37278 -1.24541 2.29976 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 -1.101397 1.365954 0.286220 2 6 0 -1.101472 -1.365995 0.285896 3 1 0 -0.963159 -2.444358 0.237829 4 1 0 -0.963028 2.444324 0.238433 5 6 0 -2.082544 -0.778431 -0.706840 6 1 0 -1.885144 -1.171610 -1.712289 7 1 0 -3.086138 -1.139161 -0.446300 8 6 0 -2.082303 0.778678 -0.706859 9 1 0 -1.884355 1.171769 -1.712239 10 1 0 -3.085894 1.139742 -0.446773 11 6 0 0.754289 -0.691835 -0.888924 12 6 0 2.587886 -0.000064 0.207506 13 6 0 0.754308 0.692051 -0.888734 14 1 0 0.446442 -1.343282 -1.694679 15 1 0 2.856534 -0.000214 1.267819 16 1 0 3.496131 -0.000039 -0.421453 17 1 0 0.446373 1.343757 -1.694242 18 8 0 1.797239 -1.144104 -0.084122 19 8 0 1.797366 1.144047 -0.083886 20 6 0 -0.813465 0.705146 1.466627 21 1 0 -0.372830 1.244866 2.300078 22 6 0 -0.813469 -0.705493 1.466459 23 1 0 -0.372780 -1.245406 2.299755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731949 0.000000 3 H 3.813126 1.088259 0.000000 4 H 1.088261 3.813129 4.888682 0.000000 5 C 2.558751 1.514351 2.218273 3.540199 0.000000 6 H 3.323782 2.155150 2.504577 4.210771 1.097490 7 H 3.278930 2.127549 2.584301 4.221116 1.097820 8 C 1.514356 2.558752 3.540181 2.218272 1.557109 9 H 2.155126 3.323506 4.210432 2.504668 2.203040 10 H 2.127599 3.279246 4.221428 2.584183 2.180306 11 C 3.009822 2.297508 2.700099 3.749081 2.843989 12 C 3.934846 3.934879 4.311080 4.311030 4.822323 13 C 2.297456 3.009855 3.749120 2.700039 3.200489 14 H 3.695907 2.513808 2.633236 4.479898 2.773203 15 H 4.300601 4.300621 4.650244 4.650210 5.375815 16 H 4.848093 4.848106 5.127828 5.127812 5.639943 17 H 2.513626 3.695880 4.479899 2.633038 3.445877 18 O 3.852225 2.930644 3.068242 4.538715 3.946417 19 O 2.930708 3.852312 4.538794 3.068287 4.374665 20 C 1.383088 2.401395 3.384040 2.134378 2.921561 21 H 2.145017 3.377047 4.267521 2.457115 4.007294 22 C 2.401408 1.383090 2.134383 3.384045 2.517757 23 H 3.377041 2.145032 2.457147 4.267499 3.490125 6 7 8 9 10 6 H 0.000000 7 H 1.745327 0.000000 8 C 2.203040 2.180294 0.000000 9 H 2.343379 2.896080 1.097494 0.000000 10 H 2.895804 2.278903 1.097819 1.745315 0.000000 11 C 2.806193 3.891644 3.200283 3.333663 4.277520 12 C 5.006609 5.824050 4.822154 5.005952 5.824004 13 C 3.334394 4.277629 2.843755 2.805500 3.891389 14 H 2.337964 3.752231 3.445730 3.429053 4.494449 15 H 5.721601 6.288939 5.375699 5.721042 6.289020 16 H 5.656585 6.680156 5.639750 5.655872 6.680030 17 H 3.429777 4.494538 2.772804 2.337134 3.751628 18 O 4.026367 4.896792 4.374441 4.644154 5.403004 19 O 4.644873 5.403054 3.946317 4.025838 4.896727 20 C 3.843984 3.496541 2.517816 3.386699 3.002317 21 H 4.921945 4.537424 3.490172 4.288209 3.862248 22 C 3.386767 3.001956 2.921646 3.843830 3.497036 23 H 4.288262 3.861919 4.007382 4.921757 4.537988 11 12 13 14 15 11 C 0.000000 12 C 2.245614 0.000000 13 C 1.383886 2.245612 0.000000 14 H 1.080923 3.163594 2.210635 0.000000 15 H 3.090196 1.093817 3.090195 4.048305 0.000000 16 H 2.866149 1.104762 2.866171 3.567353 1.806301 17 H 2.210652 3.163634 1.080920 2.687039 4.048326 18 O 1.392838 1.420914 2.259772 2.111449 2.063573 19 O 2.259770 1.420852 1.392857 3.256755 2.063559 20 C 3.155634 3.694847 2.829454 3.972062 3.742452 21 H 3.897556 3.833347 3.427035 4.829886 3.611727 22 C 2.829467 3.694835 3.155628 3.462217 3.742432 23 H 3.427010 3.833266 3.897503 4.078751 3.611629 16 17 18 19 20 16 H 0.000000 17 H 3.567465 0.000000 18 O 2.075792 3.256805 0.000000 19 O 2.075738 2.111472 2.288151 0.000000 20 C 4.757599 3.462096 3.555323 3.068088 0.000000 21 H 4.891358 4.078660 4.012579 3.225399 1.086323 22 C 4.757576 3.971984 3.067976 3.555394 1.410639 23 H 4.891256 4.829781 3.225231 4.012576 2.166324 21 22 23 21 H 0.000000 22 C 2.166330 0.000000 23 H 2.490272 1.086322 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): 1.9547035 0.9995141 0.9277732 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2860186302 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508383899 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.59D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 6.97D-03 2.13D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.73D-05 1.45D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.18D-07 6.52D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.92D-10 2.45D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.06D-13 6.99D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 3.07D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16865 -19.16865 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10232 -1.00662 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60760 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43963 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37931 -0.36245 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32862 -0.32225 -0.31697 -0.27483 -0.19686 Alpha occ. eigenvalues -- -0.19093 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08098 0.10833 0.11237 Alpha virt. eigenvalues -- 0.11972 0.13047 0.13363 0.14441 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17140 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21185 0.24221 0.24229 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32651 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48360 0.50196 0.52860 Alpha virt. eigenvalues -- 0.53150 0.54531 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60481 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67848 0.68525 0.71908 0.73180 0.73724 Alpha virt. eigenvalues -- 0.75662 0.79309 0.80003 0.81203 0.82548 Alpha virt. eigenvalues -- 0.83238 0.83401 0.84292 0.84680 0.86688 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88587 0.90384 Alpha virt. eigenvalues -- 0.93420 0.93754 0.96259 0.97253 1.00717 Alpha virt. eigenvalues -- 1.03543 1.05393 1.10861 1.10925 1.12781 Alpha virt. eigenvalues -- 1.13931 1.17505 1.18894 1.24360 1.26858 Alpha virt. eigenvalues -- 1.29163 1.29974 1.35117 1.35529 1.39204 Alpha virt. eigenvalues -- 1.41892 1.43947 1.46726 1.52501 1.53454 Alpha virt. eigenvalues -- 1.58713 1.61228 1.63177 1.67227 1.69166 Alpha virt. eigenvalues -- 1.69286 1.72603 1.75014 1.82864 1.84219 Alpha virt. eigenvalues -- 1.84838 1.87497 1.87889 1.89308 1.89465 Alpha virt. eigenvalues -- 1.92899 1.92918 1.94404 1.94934 1.96434 Alpha virt. eigenvalues -- 1.97911 2.00676 2.00979 2.04418 2.04460 Alpha virt. eigenvalues -- 2.05551 2.08376 2.10160 2.14052 2.17035 Alpha virt. eigenvalues -- 2.17829 2.24471 2.24962 2.26374 2.27699 Alpha virt. eigenvalues -- 2.29989 2.32020 2.33736 2.36658 2.37550 Alpha virt. eigenvalues -- 2.38344 2.41930 2.42924 2.45239 2.45487 Alpha virt. eigenvalues -- 2.47735 2.48474 2.49922 2.53074 2.54298 Alpha virt. eigenvalues -- 2.55441 2.55599 2.58407 2.59135 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62667 2.65630 2.70683 2.73184 Alpha virt. eigenvalues -- 2.74073 2.74493 2.76871 2.77476 2.77828 Alpha virt. eigenvalues -- 2.78802 2.85034 2.86850 2.89115 2.92682 Alpha virt. eigenvalues -- 2.96295 2.98241 3.05993 3.08745 3.13858 Alpha virt. eigenvalues -- 3.23253 3.24278 3.25492 3.27215 3.28326 Alpha virt. eigenvalues -- 3.33203 3.35736 3.40857 3.41619 3.46804 Alpha virt. eigenvalues -- 3.54319 3.64619 3.76095 4.06088 4.19340 Alpha virt. eigenvalues -- 4.25304 4.38481 4.40766 4.48631 4.50534 Alpha virt. eigenvalues -- 4.58255 4.69347 4.78008 5.04296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967479 -0.024130 0.000183 0.372388 -0.037164 0.001762 2 C -0.024130 4.967491 0.372389 0.000183 0.370076 -0.037310 3 H 0.000183 0.372389 0.641150 -0.000004 -0.051644 -0.001714 4 H 0.372388 0.000183 -0.000004 0.641150 0.005274 -0.000169 5 C -0.037164 0.370076 -0.051644 0.005274 4.967725 0.365189 6 H 0.001762 -0.037310 -0.001714 -0.000169 0.365189 0.660555 7 H 0.002361 -0.035079 -0.000861 -0.000116 0.378319 -0.043607 8 C 0.370085 -0.037159 0.005274 -0.051646 0.332937 -0.029229 9 H -0.037326 0.001758 -0.000169 -0.001709 -0.029229 -0.012933 10 H -0.035070 0.002365 -0.000116 -0.000865 -0.035252 0.004888 11 C -0.006196 0.111972 -0.008893 0.001023 -0.016306 -0.005760 12 C 0.001016 0.001017 -0.000071 -0.000071 0.000009 -0.000011 13 C 0.111975 -0.006189 0.001023 -0.008895 -0.008330 0.000505 14 H 0.001523 -0.024666 -0.000276 -0.000047 -0.002763 0.007389 15 H 0.000222 0.000222 0.000004 0.000004 -0.000003 -0.000001 16 H -0.000104 -0.000104 0.000000 0.000000 0.000003 0.000001 17 H -0.024674 0.001522 -0.000047 -0.000276 0.000206 -0.000488 18 O -0.000027 -0.020549 0.000674 -0.000014 0.000340 0.000146 19 O -0.020548 -0.000027 -0.000014 0.000674 0.000182 -0.000005 20 C 0.559894 -0.045036 0.007073 -0.037073 -0.028525 0.000902 21 H -0.047153 0.005745 -0.000153 -0.008520 -0.000059 0.000016 22 C -0.045030 0.559877 -0.037075 0.007073 -0.029267 0.003702 23 H 0.005744 -0.047153 -0.008519 -0.000153 0.005447 -0.000195 7 8 9 10 11 12 1 C 0.002361 0.370085 -0.037326 -0.035070 -0.006196 0.001016 2 C -0.035079 -0.037159 0.001758 0.002365 0.111972 0.001017 3 H -0.000861 0.005274 -0.000169 -0.000116 -0.008893 -0.000071 4 H -0.000116 -0.051646 -0.001709 -0.000865 0.001023 -0.000071 5 C 0.378319 0.332937 -0.029229 -0.035252 -0.016306 0.000009 6 H -0.043607 -0.029229 -0.012933 0.004888 -0.005760 -0.000011 7 H 0.635974 -0.035256 0.004891 -0.012370 0.002052 0.000000 8 C -0.035256 4.967741 0.365180 0.378312 -0.008329 0.000009 9 H 0.004891 0.365180 0.660590 -0.043611 0.000505 -0.000011 10 H -0.012370 0.378312 -0.043611 0.635980 0.000407 0.000000 11 C 0.002052 -0.008329 0.000505 0.000407 4.863864 -0.060596 12 C 0.000000 0.000009 -0.000011 0.000000 -0.060596 4.533652 13 C 0.000406 -0.016308 -0.005772 0.002053 0.509244 -0.060598 14 H -0.000261 0.000206 -0.000489 0.000013 0.375798 0.005298 15 H 0.000000 -0.000003 -0.000001 0.000000 0.004915 0.379871 16 H 0.000000 0.000003 0.000001 0.000000 0.004742 0.354450 17 H 0.000013 -0.002771 0.007401 -0.000262 -0.044831 0.005298 18 O -0.000026 0.000181 -0.000005 -0.000001 0.229504 0.265477 19 O -0.000001 0.000339 0.000147 -0.000026 -0.041711 0.265497 20 C 0.001869 -0.029268 0.003700 -0.005949 -0.027199 0.002103 21 H -0.000002 0.005447 -0.000195 -0.000057 0.000268 0.000110 22 C -0.005957 -0.028530 0.000902 0.001866 -0.014382 0.002103 23 H -0.000057 -0.000059 0.000016 -0.000001 -0.000075 0.000110 13 14 15 16 17 18 1 C 0.111975 0.001523 0.000222 -0.000104 -0.024674 -0.000027 2 C -0.006189 -0.024666 0.000222 -0.000104 0.001522 -0.020549 3 H 0.001023 -0.000276 0.000004 0.000000 -0.000047 0.000674 4 H -0.008895 -0.000047 0.000004 0.000000 -0.000276 -0.000014 5 C -0.008330 -0.002763 -0.000003 0.000003 0.000206 0.000340 6 H 0.000505 0.007389 -0.000001 0.000001 -0.000488 0.000146 7 H 0.000406 -0.000261 0.000000 0.000000 0.000013 -0.000026 8 C -0.016308 0.000206 -0.000003 0.000003 -0.002771 0.000181 9 H -0.005772 -0.000489 -0.000001 0.000001 0.007401 -0.000005 10 H 0.002053 0.000013 0.000000 0.000000 -0.000262 -0.000001 11 C 0.509244 0.375798 0.004915 0.004742 -0.044831 0.229504 12 C -0.060598 0.005298 0.379871 0.354450 0.005298 0.265477 13 C 4.863880 -0.044834 0.004914 0.004742 0.375788 -0.041710 14 H -0.044834 0.596145 -0.000319 0.000718 -0.000350 -0.033544 15 H 0.004914 -0.000319 0.635424 -0.069601 -0.000319 -0.033608 16 H 0.004742 0.000718 -0.069601 0.717098 0.000718 -0.049995 17 H 0.375788 -0.000350 -0.000319 0.000718 0.596145 0.002105 18 O -0.041710 -0.033544 -0.033608 -0.049995 0.002105 8.217367 19 O 0.229503 0.002105 -0.033608 -0.050003 -0.033540 -0.045898 20 C -0.014381 0.001154 -0.000030 0.000171 -0.000235 0.002490 21 H -0.000075 0.000012 0.000092 0.000002 -0.000106 -0.000014 22 C -0.027203 -0.000235 -0.000030 0.000171 0.001155 0.001434 23 H 0.000268 -0.000106 0.000092 0.000002 0.000012 0.000501 19 20 21 22 23 1 C -0.020548 0.559894 -0.047153 -0.045030 0.005744 2 C -0.000027 -0.045036 0.005745 0.559877 -0.047153 3 H -0.000014 0.007073 -0.000153 -0.037075 -0.008519 4 H 0.000674 -0.037073 -0.008520 0.007073 -0.000153 5 C 0.000182 -0.028525 -0.000059 -0.029267 0.005447 6 H -0.000005 0.000902 0.000016 0.003702 -0.000195 7 H -0.000001 0.001869 -0.000002 -0.005957 -0.000057 8 C 0.000339 -0.029268 0.005447 -0.028530 -0.000059 9 H 0.000147 0.003700 -0.000195 0.000902 0.000016 10 H -0.000026 -0.005949 -0.000057 0.001866 -0.000001 11 C -0.041711 -0.027199 0.000268 -0.014382 -0.000075 12 C 0.265497 0.002103 0.000110 0.002103 0.000110 13 C 0.229503 -0.014381 -0.000075 -0.027203 0.000268 14 H 0.002105 0.001154 0.000012 -0.000235 -0.000106 15 H -0.033608 -0.000030 0.000092 -0.000030 0.000092 16 H -0.050003 0.000171 0.000002 0.000171 0.000002 17 H -0.033540 -0.000235 -0.000106 0.001155 0.000012 18 O -0.045898 0.002490 -0.000014 0.001434 0.000501 19 O 8.217350 0.001433 0.000500 0.002490 -0.000014 20 C 0.001433 4.818130 0.376925 0.515916 -0.048274 21 H 0.000500 0.376925 0.643526 -0.048276 -0.007616 22 C 0.002490 0.515916 -0.048276 4.818166 0.376925 23 H -0.000014 -0.048274 -0.007616 0.376925 0.643521 Mulliken charges: 1 1 C -0.117212 2 C -0.117216 3 H 0.081785 4 H 0.081787 5 C -0.187164 6 H 0.086368 7 H 0.107706 8 C -0.187159 9 H 0.086358 10 H 0.107694 11 C 0.129984 12 C 0.305337 13 C 0.129993 14 H 0.117529 15 H 0.111763 16 H 0.086985 17 H 0.117534 18 O -0.494831 19 O -0.494825 20 C -0.055790 21 H 0.079583 22 C -0.055796 23 H 0.079584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035424 2 C -0.035430 5 C 0.006911 8 C 0.006893 11 C 0.247513 12 C 0.504086 13 C 0.247527 18 O -0.494831 19 O -0.494825 20 C 0.023793 22 C 0.023788 APT charges: 1 1 C -0.524120 2 C -0.524128 3 H 0.447470 4 H 0.447464 5 C -0.870798 6 H 0.353887 7 H 0.560203 8 C -0.870696 9 H 0.353734 10 H 0.560254 11 C -0.326837 12 C -0.565606 13 C -0.326760 14 H 0.438314 15 H 0.437799 16 H 0.533191 17 H 0.438269 18 O -0.307276 19 O -0.307248 20 C -0.427795 21 H 0.454230 22 C -0.427770 23 H 0.454218 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.076656 2 C -0.076658 5 C 0.043292 8 C 0.043292 11 C 0.111476 12 C 0.405384 13 C 0.111509 18 O -0.307276 19 O -0.307248 20 C 0.026435 22 C 0.026449 Electronic spatial extent (au): = 1484.5343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1344 Y= 0.0003 Z= -1.0824 Tot= 1.0907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4510 YY= -66.3478 ZZ= -62.1798 XY= -0.0005 XZ= 2.8321 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5418 YY= -2.3549 ZZ= 1.8131 XY= -0.0005 XZ= 2.8321 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8760 YYY= 0.0017 ZZZ= -0.9542 XYY= -4.1263 XXY= -0.0010 XXZ= 0.4495 XZZ= 10.9232 YZZ= -0.0013 YYZ= -2.7882 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8491 YYYY= -453.9214 ZZZZ= -375.3080 XXXY= -0.0069 XXXZ= 18.8837 YYYX= 0.0005 YYYZ= 0.0001 ZZZX= 10.4147 ZZZY= 0.0049 XXYY= -281.2540 XXZZ= -254.8953 YYZZ= -134.6244 XXYZ= -0.0019 YYXZ= 1.2664 ZZXY= -0.0005 N-N= 6.492860186302D+02 E-N=-2.463728602713D+03 KE= 4.958946517680D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 164.578 0.004 178.095 -17.138 0.000 168.039 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001675 0.000001911 -0.000002463 2 6 -0.000001686 -0.000002078 0.000004289 3 1 0.000000823 -0.000000413 0.000000155 4 1 -0.000000597 -0.000000083 0.000000439 5 6 0.000001051 0.000002213 -0.000002575 6 1 0.000002073 0.000000742 -0.000001102 7 1 -0.000000171 0.000000365 -0.000001847 8 6 0.000000052 0.000000191 -0.000001832 9 1 -0.000000537 0.000000053 -0.000001290 10 1 0.000000507 -0.000001521 0.000000085 11 6 -0.000002294 0.000000772 -0.000002638 12 6 -0.000003468 -0.000021642 -0.000000766 13 6 0.000014364 -0.000001677 0.000004545 14 1 -0.000004188 -0.000000175 0.000001812 15 1 0.000000201 0.000001118 0.000002683 16 1 0.000001318 -0.000001889 0.000003689 17 1 0.000004601 -0.000000678 -0.000001527 18 8 0.000009991 0.000012134 0.000002034 19 8 -0.000020036 0.000011845 -0.000001477 20 6 -0.000000139 -0.000000076 0.000000564 21 1 -0.000001452 -0.000000390 0.000000126 22 6 0.000003278 -0.000000288 -0.000003269 23 1 -0.000002016 -0.000000434 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021642 RMS 0.000004948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 11 13 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2655 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 -1.121368 1.361316 0.263665 2 6 0 -1.121444 -1.361350 0.263341 3 1 0 -0.991112 -2.441125 0.220854 4 1 0 -0.990980 2.441097 0.221457 5 6 0 -2.117267 -0.778297 -0.718983 6 1 0 -1.925937 -1.171190 -1.725704 7 1 0 -3.118104 -1.140326 -0.450067 8 6 0 -2.117028 0.778549 -0.719003 9 1 0 -1.925150 1.171354 -1.725659 10 1 0 -3.117866 1.140910 -0.450540 11 6 0 0.704825 -0.696907 -0.888295 12 6 0 2.551788 -0.000061 0.194825 13 6 0 0.704843 0.697126 -0.888102 14 1 0 0.422582 -1.334962 -1.716370 15 1 0 2.820104 -0.000211 1.255477 16 1 0 3.460796 -0.000036 -0.432672 17 1 0 0.422508 1.335446 -1.715937 18 8 0 1.761641 -1.143912 -0.096861 19 8 0 1.761768 1.143860 -0.096627 20 6 0 -0.847657 0.701800 1.456443 21 1 0 -0.418333 1.244902 2.293709 22 6 0 -0.847662 -0.702142 1.456276 23 1 0 -0.418286 -1.245440 2.293388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.722666 0.000000 3 H 3.804912 1.088442 0.000000 4 H 1.088444 3.804915 4.882222 0.000000 5 C 2.556434 1.515445 2.217322 3.538000 0.000000 6 H 3.319413 2.153990 2.505139 4.208824 1.097479 7 H 3.279418 2.131773 2.581920 4.219265 1.097750 8 C 1.515451 2.556434 3.537982 2.217321 1.556846 9 H 2.153964 3.319134 4.208485 2.505231 2.202599 10 H 2.131823 3.279730 4.219577 2.581804 2.180966 11 C 2.982997 2.258984 2.673707 3.735555 2.828338 12 C 3.917928 3.917964 4.302513 4.302461 4.820869 13 C 2.258929 2.983030 3.735595 2.673644 3.189009 14 H 3.684323 2.510771 2.641016 4.473472 2.784868 15 H 4.286332 4.286354 4.642615 4.642579 5.374155 16 H 4.830568 4.830583 5.119131 5.119114 5.639366 17 H 2.510586 3.684296 4.473475 2.640815 3.451418 18 O 3.836390 2.913624 3.059633 4.531063 3.945458 19 O 2.913687 3.836479 4.531144 3.059677 4.373663 20 C 1.390180 2.398966 3.380124 2.137964 2.921485 21 H 2.151486 3.377767 4.267506 2.460292 4.006997 22 C 2.398978 1.390182 2.137968 3.380129 2.519811 23 H 3.377762 2.151501 2.460323 4.267485 3.489862 6 7 8 9 10 6 H 0.000000 7 H 1.746272 0.000000 8 C 2.202600 2.180954 0.000000 9 H 2.342544 2.897264 1.097483 0.000000 10 H 2.896989 2.281236 1.097750 1.746260 0.000000 11 C 2.801268 3.873429 3.188806 3.332919 4.264055 12 C 5.010988 5.819259 4.820701 5.010334 5.819217 13 C 3.333644 4.264157 2.828105 2.800582 3.873178 14 H 2.354240 3.765351 3.451274 3.434175 4.501893 15 H 5.725691 6.282600 5.374040 5.725135 6.282685 16 H 5.662192 6.677012 5.639175 5.661483 6.676891 17 H 3.434896 4.501978 2.784467 2.353406 3.764747 18 O 4.031390 4.892513 4.373441 4.648211 5.399545 19 O 4.648926 5.399591 3.945360 4.030864 4.892452 20 C 3.846666 3.490436 2.519873 3.392233 2.997207 21 H 4.926059 4.528398 3.489912 4.293160 3.850869 22 C 3.392298 2.996842 2.921571 3.846515 3.490933 23 H 4.293207 3.850534 4.007088 4.925878 4.528966 11 12 13 14 15 11 C 0.000000 12 C 2.251670 0.000000 13 C 1.394033 2.251668 0.000000 14 H 1.082813 3.157237 2.212483 0.000000 15 H 3.091205 1.094064 3.091203 4.044941 0.000000 16 H 2.878993 1.104558 2.879015 3.558181 1.805639 17 H 2.212500 3.157282 1.082810 2.670409 4.044966 18 O 1.393930 1.420496 2.265459 2.110069 2.063302 19 O 2.265456 1.420434 1.393949 3.249854 2.063288 20 C 3.140761 3.693308 2.811969 3.978524 3.739743 21 H 3.893232 3.844069 3.418407 4.841857 3.621561 22 C 2.811984 3.693296 3.140753 3.475581 3.739723 23 H 3.418387 3.843993 3.893181 4.097955 3.621467 16 17 18 19 20 16 H 0.000000 17 H 3.558297 0.000000 18 O 2.075656 3.249908 0.000000 19 O 2.075602 2.110092 2.287772 0.000000 20 C 4.756480 3.475461 3.553568 3.068639 0.000000 21 H 4.902108 4.097862 4.021635 3.236782 1.086413 22 C 4.756457 3.978446 3.068527 3.553640 1.403942 23 H 4.902012 4.841756 3.236616 4.021637 2.162539 21 22 23 21 H 0.000000 22 C 2.162545 0.000000 23 H 2.490342 1.086412 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): 1.9603214 1.0033591 0.9309796 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.9121558799 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.065871 0.000005 -0.022099 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508769092 A.U. after 13 cycles NFock= 13 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: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.63D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 8.45D-03 2.66D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.92D-05 1.55D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.46D-07 6.64D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.28D-10 2.34D-06. 59 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.51D-13 7.25D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 3.51D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003739646 -0.001070221 -0.002931430 2 6 0.003739166 0.001070597 -0.002924576 3 1 0.000110850 0.000081745 -0.000090334 4 1 0.000109450 -0.000082225 -0.000090080 5 6 -0.000008307 0.000014697 -0.000077085 6 1 -0.000109137 0.000012258 -0.000012498 7 1 0.000080700 -0.000017984 0.000141226 8 6 -0.000009684 -0.000012238 -0.000076504 9 1 -0.000111799 -0.000011465 -0.000012750 10 1 0.000081278 0.000016784 0.000143175 11 6 -0.003717286 -0.002036449 0.002737762 12 6 -0.000312261 -0.000021555 -0.000233551 13 6 -0.003700806 0.002035003 0.002745896 14 1 0.000313579 0.000434639 0.000084876 15 1 -0.000024120 0.000001128 -0.000005368 16 1 -0.000021013 -0.000001893 0.000010849 17 1 0.000322301 -0.000435501 0.000081341 18 8 -0.000212910 0.000103273 -0.000352554 19 8 -0.000242879 -0.000079201 -0.000356658 20 6 0.000251198 -0.000928269 0.000533810 21 1 -0.000265920 -0.000016086 0.000076994 22 6 0.000254531 0.000927727 0.000530200 23 1 -0.000266577 0.000015236 0.000077257 ------------------------------------------------------------------- Cartesian Forces: Max 0.003739646 RMS 0.001216309 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 = 0.000002883 at pt 44 Maximum DWI gradient std dev = 0.052610169 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 = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 0.26551 # 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 -1.106495 1.356816 0.252466 2 6 0 -1.106576 -1.356849 0.252158 3 1 0 -0.985741 -2.438184 0.216283 4 1 0 -0.985627 2.438158 0.216878 5 6 0 -2.117256 -0.778169 -0.719364 6 1 0 -1.931400 -1.170601 -1.727243 7 1 0 -3.115352 -1.141641 -0.442827 8 6 0 -2.117036 0.778424 -0.719372 9 1 0 -1.930712 1.170798 -1.727191 10 1 0 -3.115129 1.142184 -0.443209 11 6 0 0.690435 -0.702788 -0.876310 12 6 0 2.550525 -0.000085 0.193900 13 6 0 0.690482 0.703007 -0.876124 14 1 0 0.433862 -1.325956 -1.725668 15 1 0 2.818636 -0.000213 1.254889 16 1 0 3.460181 -0.000053 -0.432241 17 1 0 0.433915 1.326414 -1.725314 18 8 0 1.761028 -1.143726 -0.097917 19 8 0 1.761129 1.143690 -0.097673 20 6 0 -0.846800 0.698296 1.458115 21 1 0 -0.429931 1.245124 2.299267 22 6 0 -0.846796 -0.698634 1.457950 23 1 0 -0.429892 -1.245662 2.298956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713665 0.000000 3 H 3.797093 1.088657 0.000000 4 H 1.088658 3.797098 4.876343 0.000000 5 C 2.554262 1.516641 2.216170 3.535803 0.000000 6 H 3.314748 2.152452 2.505659 4.206809 1.097435 7 H 3.280431 2.136469 2.578894 4.217334 1.097624 8 C 1.516641 2.554268 3.535795 2.216161 1.556593 9 H 2.152435 3.314516 4.206520 2.505752 2.202041 10 H 2.136503 3.280699 4.217613 2.578768 2.181690 11 C 2.957205 2.220469 2.648570 3.724217 2.813085 12 C 3.901077 3.901101 4.295347 4.295338 4.819507 13 C 2.220429 2.957270 3.724266 2.648536 3.178341 14 H 3.671918 2.507130 2.650188 4.467325 2.796592 15 H 4.272356 4.272379 4.636345 4.636327 5.372702 16 H 4.812945 4.812958 5.111877 5.111892 5.638768 17 H 2.507071 3.671976 4.467373 2.650130 3.456831 18 O 3.820755 2.896745 3.052718 4.524722 3.944733 19 O 2.896772 3.820839 4.524786 3.052746 4.372861 20 C 1.398099 2.396964 3.376234 2.141743 2.921545 21 H 2.158613 3.379167 4.267846 2.463427 4.006610 22 C 2.396980 1.398095 2.141747 3.376240 2.522121 23 H 3.379172 2.158622 2.463454 4.267835 3.489413 6 7 8 9 10 6 H 0.000000 7 H 1.747085 0.000000 8 C 2.202036 2.181687 0.000000 9 H 2.341399 2.898332 1.097439 0.000000 10 H 2.898091 2.283825 1.097624 1.747075 0.000000 11 C 2.795882 3.855453 3.178131 3.332377 4.251332 12 C 5.014832 5.814700 4.819364 5.014284 5.814664 13 C 3.333028 4.251452 2.812902 2.795318 3.855252 14 H 2.370359 3.778436 3.456607 3.438749 4.509075 15 H 5.729376 6.276728 5.372601 5.728906 6.276796 16 H 5.667129 6.673902 5.638601 5.666526 6.673794 17 H 3.439448 4.509253 2.796349 2.369743 3.778022 18 O 4.036019 4.888564 4.372671 4.651935 5.396436 19 O 4.652549 5.396474 3.944629 4.035562 4.888486 20 C 3.849109 3.485008 2.522176 3.397690 2.992890 21 H 4.929800 4.519648 3.489458 4.297701 3.839540 22 C 3.397731 2.992584 2.921634 3.848996 3.485449 23 H 4.297724 3.839257 4.006705 4.929665 4.520152 11 12 13 14 15 11 C 0.000000 12 C 2.258113 0.000000 13 C 1.405795 2.258107 0.000000 14 H 1.084241 3.150069 2.214559 0.000000 15 H 3.092710 1.094340 3.092696 4.040849 0.000000 16 H 2.891803 1.104322 2.891808 3.548179 1.804989 17 H 2.214559 3.150082 1.084245 2.652370 4.040846 18 O 1.395167 1.419992 2.272025 2.108115 2.063066 19 O 2.272035 1.419993 1.395160 3.242092 2.063069 20 C 3.126606 3.691583 2.794982 3.984240 3.736928 21 H 3.890228 3.855675 3.410619 4.853525 3.632461 22 C 2.794972 3.691555 3.126615 3.488416 3.736899 23 H 3.410595 3.855594 3.890203 4.117052 3.632375 16 17 18 19 20 16 H 0.000000 17 H 3.548216 0.000000 18 O 2.075302 3.242105 0.000000 19 O 2.075297 2.108104 2.287416 0.000000 20 C 4.755125 3.488407 3.551767 3.069225 0.000000 21 H 4.913713 4.117049 4.031551 3.249054 1.086434 22 C 4.755090 3.984246 3.069133 3.551815 1.396930 23 H 4.913618 4.853502 3.248926 4.031551 2.158656 21 22 23 21 H 0.000000 22 C 2.158654 0.000000 23 H 2.490786 1.086434 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): 1.9654922 1.0070611 0.9340465 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.4898315949 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.04D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000028 -0.000001 -0.000057 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.510001807 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.02D-02 3.17D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.21D-05 1.63D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.76D-07 7.40D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.67D-10 2.38D-06. 58 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.99D-13 7.43D-08. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 3.85D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008046252 -0.002355328 -0.006147771 2 6 0.008045584 0.002357204 -0.006145528 3 1 0.000232072 0.000163039 -0.000198099 4 1 0.000232048 -0.000163101 -0.000198333 5 6 -0.000013726 0.000055587 -0.000174912 6 1 -0.000246226 0.000027594 -0.000050463 7 1 0.000147932 -0.000056057 0.000321429 8 6 -0.000018319 -0.000055539 -0.000172354 9 1 -0.000247570 -0.000027273 -0.000050136 10 1 0.000147770 0.000055343 0.000322517 11 6 -0.007833928 -0.003726250 0.006145084 12 6 -0.000695005 -0.000000722 -0.000497200 13 6 -0.007832988 0.003726545 0.006142809 14 1 0.000574839 0.000648700 -0.000116590 15 1 -0.000058820 -0.000000077 -0.000021648 16 1 -0.000038258 -0.000000025 0.000014525 17 1 0.000575712 -0.000650287 -0.000115129 18 8 -0.000464890 0.000135638 -0.000741062 19 8 -0.000466271 -0.000136287 -0.000738221 20 6 0.000517925 -0.001856055 0.001003445 21 1 -0.000560935 -0.000010786 0.000206375 22 6 0.000517992 0.001857192 0.001004769 23 1 -0.000561192 0.000010945 0.000206494 ------------------------------------------------------------------- Cartesian Forces: Max 0.008046252 RMS 0.002573054 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 = 0.000002297 at pt 46 Maximum DWI gradient std dev = 0.025803521 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 = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 0.53094 # 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 -1.091594 1.352397 0.241163 2 6 0 -1.091677 -1.352426 0.240858 3 1 0 -0.980797 -2.435281 0.211909 4 1 0 -0.980683 2.435257 0.212499 5 6 0 -2.117274 -0.778045 -0.719674 6 1 0 -1.936830 -1.169982 -1.728670 7 1 0 -3.112552 -1.143041 -0.435637 8 6 0 -2.117061 0.778299 -0.719678 9 1 0 -1.936165 1.170186 -1.728617 10 1 0 -3.112338 1.143573 -0.435999 11 6 0 0.676123 -0.709007 -0.864487 12 6 0 2.549197 -0.000086 0.192980 13 6 0 0.676171 0.709224 -0.864300 14 1 0 0.444854 -1.316564 -1.734071 15 1 0 2.817267 -0.000214 1.254280 16 1 0 3.459382 -0.000053 -0.431965 17 1 0 0.444910 1.317020 -1.733721 18 8 0 1.760390 -1.143577 -0.098931 19 8 0 1.760489 1.143539 -0.098684 20 6 0 -0.845865 0.694833 1.459844 21 1 0 -0.441977 1.245484 2.304834 22 6 0 -0.845861 -0.695169 1.459682 23 1 0 -0.441943 -1.246020 2.304527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.704824 0.000000 3 H 3.789411 1.088901 0.000000 4 H 1.088902 3.789415 4.870537 0.000000 5 C 2.552256 1.518020 2.214917 3.533567 0.000000 6 H 3.310146 2.150956 2.506157 4.204772 1.097383 7 H 3.281698 2.141361 2.575573 4.215348 1.097487 8 C 1.518021 2.552260 3.533560 2.214908 1.556344 9 H 2.150938 3.309919 4.204492 2.506249 2.201447 10 H 2.141392 3.281953 4.215619 2.575451 2.182484 11 C 2.932008 2.181946 2.623744 3.713664 2.798000 12 C 3.884185 3.884209 4.288519 4.288511 4.818102 13 C 2.181907 2.932075 3.713715 2.623710 3.168000 14 H 3.658631 2.502510 2.659106 4.460656 2.807758 15 H 4.258540 4.258561 4.630484 4.630470 5.371332 16 H 4.795165 4.795178 5.104909 5.104923 5.638008 17 H 2.502452 3.658689 4.460703 2.659049 3.461556 18 O 3.805176 2.879819 3.046182 4.518685 3.944009 19 O 2.879843 3.805257 4.518747 3.046209 4.372089 20 C 1.406399 2.395333 3.372412 2.145488 2.921669 21 H 2.166142 3.381013 4.268336 2.466501 4.006113 22 C 2.395350 1.406394 2.145492 3.372419 2.524470 23 H 3.381018 2.166150 2.466527 4.268327 3.488771 6 7 8 9 10 6 H 0.000000 7 H 1.747851 0.000000 8 C 2.201442 2.182482 0.000000 9 H 2.340168 2.899431 1.097386 0.000000 10 H 2.899199 2.286614 1.097486 1.747841 0.000000 11 C 2.790489 3.837493 3.167795 3.331987 4.238878 12 C 5.018549 5.810070 4.817965 5.018022 5.810038 13 C 3.332615 4.238993 2.797826 2.789952 3.837304 14 H 2.386196 3.790934 3.461337 3.442849 4.515626 15 H 5.733043 6.270935 5.371237 5.732594 6.271005 16 H 5.671797 6.670588 5.637847 5.671217 6.670487 17 H 3.443528 4.515801 2.807525 2.385604 3.790538 18 O 4.040566 4.884561 4.371905 4.655523 5.393342 19 O 4.656115 5.393377 3.943910 4.040130 4.884488 20 C 3.851541 3.479727 2.524525 3.403087 2.988727 21 H 4.933378 4.510788 3.488817 4.301976 3.827973 22 C 3.403123 2.988429 2.921757 3.851436 3.480157 23 H 4.301993 3.827696 4.006208 4.933254 4.511279 11 12 13 14 15 11 C 0.000000 12 C 2.264776 0.000000 13 C 1.418231 2.264771 0.000000 14 H 1.085720 3.142435 2.216715 0.000000 15 H 3.094521 1.094633 3.094508 4.036256 0.000000 16 H 2.904518 1.104080 2.904522 3.537804 1.804366 17 H 2.216712 3.142446 1.085721 2.633584 4.036253 18 O 1.396625 1.419508 2.279077 2.105763 2.062874 19 O 2.279086 1.419509 1.396619 3.233805 2.062878 20 C 3.112833 3.689757 2.778210 3.989081 3.734151 21 H 3.887773 3.867622 3.403123 4.864496 3.643913 22 C 2.778198 3.689729 3.112844 3.500305 3.734121 23 H 3.403102 3.867545 3.887753 4.135415 3.643830 16 17 18 19 20 16 H 0.000000 17 H 3.537837 0.000000 18 O 2.074881 3.233815 0.000000 19 O 2.074878 2.105752 2.287116 0.000000 20 C 4.753626 3.500296 3.549943 3.069760 0.000000 21 H 4.925651 4.135410 4.041797 3.261617 1.086439 22 C 4.753592 3.989087 3.069672 3.549988 1.390002 23 H 4.925562 4.864476 3.261499 4.041797 2.154890 21 22 23 21 H 0.000000 22 C 2.154888 0.000000 23 H 2.491504 1.086439 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): 1.9704367 1.0107296 0.9370583 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.0515622653 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.05D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000002 0.000000 -0.000033 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.512157209 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.63D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.19D-02 3.58D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-04 1.68D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.07D-07 8.14D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.08D-10 2.39D-06. 58 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.42D-13 7.44D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.06D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012649039 -0.003680142 -0.009613162 2 6 0.012648210 0.003682744 -0.009611312 3 1 0.000339572 0.000238201 -0.000302658 4 1 0.000339573 -0.000238091 -0.000302943 5 6 -0.000018943 0.000097723 -0.000241582 6 1 -0.000385487 0.000047968 -0.000086006 7 1 0.000225811 -0.000100520 0.000505520 8 6 -0.000023759 -0.000097903 -0.000239106 9 1 -0.000386763 -0.000047610 -0.000085926 10 1 0.000225307 0.000099847 0.000506584 11 6 -0.012141985 -0.005652529 0.009663203 12 6 -0.001164699 -0.000000318 -0.000772582 13 6 -0.012141242 0.005650402 0.009664309 14 1 0.000807963 0.000872770 -0.000284025 15 1 -0.000091842 -0.000000086 -0.000037452 16 1 -0.000065400 0.000000007 0.000014444 17 1 0.000807999 -0.000872850 -0.000284335 18 8 -0.000756311 0.000152126 -0.001107973 19 8 -0.000757351 -0.000153178 -0.001105778 20 6 0.000844809 -0.002801932 0.001509504 21 1 -0.000899265 0.000005698 0.000350008 22 6 0.000844371 0.002803267 0.001511025 23 1 -0.000899607 -0.000005596 0.000350241 ------------------------------------------------------------------- Cartesian Forces: Max 0.012649039 RMS 0.004012914 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 = 0.000001008 at pt 47 Maximum DWI gradient std dev = 0.012901435 at pt 16 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 = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 0.79639 # 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 -1.076590 1.348028 0.229783 2 6 0 -1.076673 -1.348054 0.229479 3 1 0 -0.976104 -2.432369 0.207647 4 1 0 -0.975990 2.432346 0.208234 5 6 0 -2.117267 -0.777916 -0.719938 6 1 0 -1.942240 -1.169308 -1.730036 7 1 0 -3.109597 -1.144576 -0.428435 8 6 0 -2.117059 0.778170 -0.719939 9 1 0 -1.941592 1.169516 -1.729982 10 1 0 -3.109390 1.145100 -0.428784 11 6 0 0.661859 -0.715418 -0.852802 12 6 0 2.547766 -0.000086 0.192068 13 6 0 0.661908 0.715632 -0.852614 14 1 0 0.455107 -1.306971 -1.741270 15 1 0 2.815945 -0.000215 1.253663 16 1 0 3.458394 -0.000053 -0.431810 17 1 0 0.455162 1.307427 -1.740923 18 8 0 1.759696 -1.143470 -0.099895 19 8 0 1.759794 1.143431 -0.099646 20 6 0 -0.844862 0.691489 1.461565 21 1 0 -0.454563 1.246011 2.310397 22 6 0 -0.844860 -0.691824 1.461404 23 1 0 -0.454534 -1.246546 2.310093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.696081 0.000000 3 H 3.781797 1.089188 0.000000 4 H 1.089189 3.781800 4.864715 0.000000 5 C 2.550414 1.519633 2.213567 3.531260 0.000000 6 H 3.305635 2.149618 2.506662 4.202671 1.097324 7 H 3.283205 2.146400 2.571926 4.213312 1.097330 8 C 1.519633 2.550416 3.531254 2.213559 1.556086 9 H 2.149598 3.305409 4.202398 2.506753 2.200805 10 H 2.146431 3.283452 4.213577 2.571807 2.183362 11 C 2.907233 2.143375 2.599115 3.703615 2.783002 12 C 3.867142 3.867167 4.281811 4.281804 4.816566 13 C 2.143335 2.907299 3.703667 2.599080 3.157864 14 H 3.644196 2.496375 2.667051 4.453212 2.817823 15 H 4.244752 4.244773 4.624842 4.624830 5.369963 16 H 4.777144 4.777159 5.098023 5.098037 5.637028 17 H 2.496316 3.644253 4.453260 2.666994 3.465322 18 O 3.789560 2.862749 3.039810 4.512802 3.943212 19 O 2.862771 3.789639 4.512861 3.039837 4.371263 20 C 1.414930 2.394056 3.368682 2.149097 2.921834 21 H 2.174002 3.383255 4.268963 2.469487 4.005471 22 C 2.394072 1.414925 2.149100 3.368689 2.526793 23 H 3.383261 2.174010 2.469513 4.268955 3.487891 6 7 8 9 10 6 H 0.000000 7 H 1.748570 0.000000 8 C 2.200802 2.183359 0.000000 9 H 2.338825 2.900566 1.097327 0.000000 10 H 2.900341 2.289675 1.097328 1.748561 0.000000 11 C 2.785119 3.819443 3.157664 3.331723 4.226539 12 C 5.022124 5.805225 4.816433 5.021611 5.805198 13 C 3.332335 4.226648 2.782835 2.784600 3.819262 14 H 2.401323 3.802239 3.465107 3.446343 4.521162 15 H 5.736686 6.265067 5.369871 5.736250 6.265139 16 H 5.676214 6.666967 5.636872 5.675649 6.666871 17 H 3.447010 4.521333 2.817595 2.400743 3.801853 18 O 4.045041 4.880364 4.371084 4.659036 5.390149 19 O 4.659613 5.390181 3.943116 4.044618 4.880296 20 C 3.853974 3.474515 2.526847 3.408415 2.984504 21 H 4.936806 4.501701 3.487938 4.306016 3.815941 22 C 3.408449 2.984210 2.921922 3.853875 3.474938 23 H 4.306029 3.815665 4.005566 4.936690 4.502186 11 12 13 14 15 11 C 0.000000 12 C 2.271585 0.000000 13 C 1.431050 2.271580 0.000000 14 H 1.087224 3.134480 2.218873 0.000000 15 H 3.096579 1.094945 3.096566 4.031227 0.000000 16 H 2.917120 1.103842 2.917124 3.527386 1.803763 17 H 2.218870 3.134492 1.087225 2.614398 4.031225 18 O 1.398335 1.419022 2.286478 2.103044 2.062720 19 O 2.286487 1.419024 1.398330 3.225153 2.062724 20 C 3.099337 3.687794 2.761588 3.992732 3.731379 21 H 3.885799 3.879956 3.395947 4.874549 3.655953 22 C 2.761577 3.687767 3.099348 3.510760 3.731350 23 H 3.395930 3.879883 3.885782 4.152667 3.655874 16 17 18 19 20 16 H 0.000000 17 H 3.527419 0.000000 18 O 2.074402 3.225163 0.000000 19 O 2.074399 2.103034 2.286901 0.000000 20 C 4.751959 3.510751 3.548091 3.070158 0.000000 21 H 4.937976 4.152658 4.052415 3.274479 1.086437 22 C 4.751926 3.992738 3.070073 3.548134 1.383312 23 H 4.937892 4.874532 3.274367 4.052417 2.151357 21 22 23 21 H 0.000000 22 C 2.151354 0.000000 23 H 2.492557 1.086437 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): 1.9752198 1.0144148 0.9400516 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.6111531175 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.06D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000030 0.000000 -0.000003 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.515255841 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.60D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.31D-02 3.83D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.15D-04 1.68D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.38D-07 8.70D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.47D-10 2.18D-06. 58 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.73D-13 7.13D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.13D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017304492 -0.004966896 -0.013075837 2 6 0.017303497 0.004970336 -0.013074010 3 1 0.000446776 0.000314841 -0.000407087 4 1 0.000446766 -0.000314699 -0.000407395 5 6 0.000032874 0.000142889 -0.000286296 6 1 -0.000524683 0.000069970 -0.000119449 7 1 0.000317437 -0.000152481 0.000694401 8 6 0.000027764 -0.000143092 -0.000283934 9 1 -0.000525954 -0.000069622 -0.000119449 10 1 0.000316822 0.000151776 0.000695434 11 6 -0.016387306 -0.007615561 0.013084122 12 6 -0.001718587 -0.000000205 -0.001045762 13 6 -0.016386963 0.007612542 0.013086296 14 1 0.000977130 0.001092948 -0.000385531 15 1 -0.000123255 -0.000000077 -0.000054766 16 1 -0.000104380 0.000000010 0.000006635 17 1 0.000977013 -0.001092969 -0.000385868 18 8 -0.001132993 0.000123858 -0.001421445 19 8 -0.001134040 -0.000124959 -0.001419610 20 6 0.001207603 -0.003626173 0.001970530 21 1 -0.001263226 0.000032985 0.000488271 22 6 0.001206880 0.003627502 0.001972219 23 1 -0.001263667 -0.000032921 0.000488531 ------------------------------------------------------------------- Cartesian Forces: Max 0.017304492 RMS 0.005443413 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 = 0.000001401 at pt 26 Maximum DWI gradient std dev = 0.008283521 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 = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 1.06185 # 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 -1.061431 1.343688 0.218362 2 6 0 -1.061516 -1.343711 0.218060 3 1 0 -0.971453 -2.429400 0.203392 4 1 0 -0.971339 2.429378 0.203977 5 6 0 -2.117186 -0.777781 -0.720168 6 1 0 -1.947685 -1.168587 -1.731370 7 1 0 -3.106388 -1.146268 -0.421114 8 6 0 -2.116982 0.778035 -0.720168 9 1 0 -1.947048 1.168798 -1.731317 10 1 0 -3.106187 1.146786 -0.421454 11 6 0 0.647625 -0.721899 -0.841236 12 6 0 2.546202 -0.000086 0.191155 13 6 0 0.647675 0.722111 -0.841046 14 1 0 0.464308 -1.297312 -1.747115 15 1 0 2.814648 -0.000216 1.253024 16 1 0 3.457196 -0.000053 -0.431793 17 1 0 0.464362 1.297769 -1.746771 18 8 0 1.758908 -1.143416 -0.100801 19 8 0 1.759006 1.143377 -0.100551 20 6 0 -0.843799 0.688329 1.463218 21 1 0 -0.467708 1.246729 2.315906 22 6 0 -0.843797 -0.688663 1.463058 23 1 0 -0.467683 -1.247263 2.315604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.687400 0.000000 3 H 3.774191 1.089516 0.000000 4 H 1.089517 3.774194 4.858778 0.000000 5 C 2.548743 1.521509 2.212129 3.528864 0.000000 6 H 3.301277 2.148544 2.507186 4.200497 1.097264 7 H 3.284914 2.151519 2.567953 4.211226 1.097150 8 C 1.521509 2.548742 3.528858 2.212121 1.555816 9 H 2.148523 3.301051 4.200227 2.507276 2.200122 10 H 2.151549 3.285154 4.211487 2.567837 2.184333 11 C 2.882755 2.104737 2.574533 3.693787 2.768025 12 C 3.849869 3.849893 4.274998 4.274992 4.814822 13 C 2.104697 2.882821 3.693838 2.574498 3.147815 14 H 3.628480 2.488413 2.673482 4.444779 2.826419 15 H 4.230910 4.230931 4.619223 4.619213 5.368527 16 H 4.758817 4.758832 5.090984 5.090998 5.635757 17 H 2.488353 3.628537 4.444827 2.673424 3.467883 18 O 3.773840 2.845449 3.033341 4.506883 3.942260 19 O 2.845470 3.773919 4.506941 3.033368 4.370314 20 C 1.423561 2.393117 3.365069 2.152489 2.922015 21 H 2.182109 3.385845 4.269706 2.472357 4.004642 22 C 2.393133 1.423556 2.152492 3.365076 2.529020 23 H 3.385852 2.182116 2.472381 4.269700 3.486716 6 7 8 9 10 6 H 0.000000 7 H 1.749246 0.000000 8 C 2.200120 2.184330 0.000000 9 H 2.337385 2.901764 1.097267 0.000000 10 H 2.901544 2.293054 1.097148 1.749237 0.000000 11 C 2.779839 3.801212 3.147620 3.331563 4.214179 12 C 5.025586 5.800033 4.814693 5.025085 5.800010 13 C 3.332162 4.214282 2.767863 2.779334 3.801037 14 H 2.415477 3.811951 3.467671 3.449143 4.525420 15 H 5.740341 6.258981 5.368439 5.739916 6.259056 16 H 5.680415 6.662925 5.635605 5.679862 6.662834 17 H 3.449800 4.525587 2.826194 2.414906 3.811572 18 O 4.049472 4.875830 4.370139 4.662513 5.386743 19 O 4.663079 5.386771 3.942168 4.049059 4.875767 20 C 3.856435 3.469260 2.529074 3.413658 2.980029 21 H 4.940093 4.492254 3.486764 4.309818 3.803248 22 C 3.413689 2.979737 2.922102 3.856340 3.469678 23 H 4.309825 3.802971 4.004739 4.939984 4.492734 11 12 13 14 15 11 C 0.000000 12 C 2.278473 0.000000 13 C 1.444010 2.278467 0.000000 14 H 1.088725 3.126334 2.220958 0.000000 15 H 3.098829 1.095276 3.098816 4.025840 0.000000 16 H 2.929573 1.103619 2.929577 3.517148 1.803185 17 H 2.220954 3.126347 1.088726 2.595081 4.025839 18 O 1.400311 1.418546 2.294121 2.100005 2.062604 19 O 2.294131 1.418548 1.400306 3.216268 2.062607 20 C 3.086032 3.685671 2.745044 3.995016 3.728607 21 H 3.884199 3.892656 3.389048 4.883537 3.668576 22 C 2.745035 3.685643 3.086044 3.519489 3.728578 23 H 3.389035 3.892588 3.884185 4.168549 3.668502 16 17 18 19 20 16 H 0.000000 17 H 3.517182 0.000000 18 O 2.073889 3.216279 0.000000 19 O 2.073886 2.099996 2.286793 0.000000 20 C 4.750105 3.519479 3.546200 3.070348 0.000000 21 H 4.950675 4.168537 4.063383 3.287583 1.086430 22 C 4.750072 3.995021 3.070266 3.546241 1.376992 23 H 4.950596 4.883522 3.287478 4.063387 2.148149 21 22 23 21 H 0.000000 22 C 2.148146 0.000000 23 H 2.493992 1.086430 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): 1.9798975 1.0181624 0.9430579 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1807071837 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.07D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000065 0.000000 0.000028 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.519261067 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.55D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.39D-02 3.89D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.21D-04 1.61D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.61D-07 8.95D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.75D-10 2.08D-06. 58 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.91D-13 6.74D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.15D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021785925 -0.006161220 -0.016289780 2 6 0.021784790 0.006165412 -0.016287938 3 1 0.000563980 0.000392370 -0.000513318 4 1 0.000563952 -0.000392198 -0.000513641 5 6 0.000183955 0.000191237 -0.000318300 6 1 -0.000660408 0.000091750 -0.000150797 7 1 0.000425672 -0.000210759 0.000886235 8 6 0.000178556 -0.000191447 -0.000316022 9 1 -0.000661689 -0.000091410 -0.000150864 10 1 0.000424964 0.000210018 0.000887254 11 6 -0.020340293 -0.009381101 0.016221366 12 6 -0.002350296 -0.000000112 -0.001311558 13 6 -0.020340232 0.009377319 0.016224341 14 1 0.001051520 0.001290468 -0.000400676 15 1 -0.000153031 -0.000000069 -0.000073714 16 1 -0.000154528 0.000000013 -0.000009469 17 1 0.001051335 -0.001290489 -0.000401052 18 8 -0.001622283 0.000037650 -0.001653191 19 8 -0.001623384 -0.000038775 -0.001651601 20 6 0.001579996 -0.004222454 0.002301824 21 1 -0.001633517 0.000071027 0.000608497 22 6 0.001579050 0.004223766 0.002303636 23 1 -0.001634035 -0.000070996 0.000608770 ------------------------------------------------------------------- Cartesian Forces: Max 0.021785925 RMS 0.006779764 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 = 0.000002445 at pt 27 Maximum DWI gradient std dev = 0.005965756 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 = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 1.32731 # 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 -1.046079 1.339364 0.206944 2 6 0 -1.046164 -1.339384 0.206643 3 1 0 -0.966640 -2.426333 0.199047 4 1 0 -0.966526 2.426313 0.199629 5 6 0 -2.116983 -0.777638 -0.720376 6 1 0 -1.953211 -1.167829 -1.732696 7 1 0 -3.102830 -1.148133 -0.413573 8 6 0 -2.116782 0.777891 -0.720375 9 1 0 -1.952584 1.168043 -1.732644 10 1 0 -3.102635 1.148645 -0.413905 11 6 0 0.633407 -0.728336 -0.829769 12 6 0 2.544478 -0.000086 0.190230 13 6 0 0.633456 0.728545 -0.829577 14 1 0 0.472185 -1.287710 -1.751513 15 1 0 2.813354 -0.000217 1.252348 16 1 0 3.455768 -0.000053 -0.431928 17 1 0 0.472237 1.288166 -1.751172 18 8 0 1.757989 -1.143427 -0.101642 19 8 0 1.758086 1.143387 -0.101391 20 6 0 -0.842679 0.685407 1.464750 21 1 0 -0.481426 1.247657 2.321300 22 6 0 -0.842677 -0.685740 1.464591 23 1 0 -0.481405 -1.248192 2.321001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.678747 0.000000 3 H 3.766543 1.089881 0.000000 4 H 1.089882 3.766546 4.852646 0.000000 5 C 2.547244 1.523672 2.210616 3.526367 0.000000 6 H 3.297137 2.147836 2.507745 4.198248 1.097206 7 H 3.286778 2.156646 2.563671 4.209095 1.096946 8 C 1.523672 2.547241 3.526360 2.210609 1.555529 9 H 2.147813 3.296911 4.197982 2.507834 2.199406 10 H 2.156675 3.287011 4.209353 2.563556 2.185406 11 C 2.858466 2.066032 2.549863 3.683919 2.753005 12 C 3.832297 3.832322 4.267868 4.267862 4.812796 13 C 2.065990 2.858532 3.683969 2.549828 3.137742 14 H 3.611398 2.478392 2.677940 4.435179 2.833232 15 H 4.216938 4.216959 4.613440 4.613432 5.366958 16 H 4.740129 4.740145 5.083567 5.083581 5.634127 17 H 2.478331 3.611454 4.435225 2.677880 3.469026 18 O 3.757961 2.827846 3.026526 4.500754 3.941070 19 O 2.827865 3.758038 4.500810 3.026553 4.369169 20 C 1.432168 2.392491 3.361591 2.155603 2.922178 21 H 2.190375 3.388729 4.270550 2.475084 4.003581 22 C 2.392508 1.432163 2.155605 3.361598 2.531083 23 H 3.388737 2.190383 2.475108 4.270544 3.485184 6 7 8 9 10 6 H 0.000000 7 H 1.749885 0.000000 8 C 2.199404 2.185404 0.000000 9 H 2.335873 2.903048 1.097209 0.000000 10 H 2.902833 2.296778 1.096945 1.749876 0.000000 11 C 2.774712 3.782713 3.137551 3.331484 4.201667 12 C 5.028964 5.794366 4.812670 5.028472 5.794346 13 C 3.332073 4.201763 2.752848 2.774219 3.782545 14 H 2.428430 3.819725 3.468818 3.451171 4.528174 15 H 5.744036 6.252538 5.366873 5.743619 6.252615 16 H 5.684431 6.658351 5.633978 5.683888 6.658264 17 H 3.451819 4.528337 2.833009 2.427865 3.819353 18 O 4.053880 4.870820 4.368998 4.665984 5.383007 19 O 4.666541 5.383032 3.940981 4.053476 4.870760 20 C 3.858941 3.463849 2.531138 3.418794 2.975119 21 H 4.943239 4.482310 3.485233 4.313363 3.789708 22 C 3.418822 2.974828 2.922265 3.858849 3.464264 23 H 4.313366 3.789429 4.003677 4.943136 4.482787 11 12 13 14 15 11 C 0.000000 12 C 2.285375 0.000000 13 C 1.456881 2.285369 0.000000 14 H 1.090185 3.118131 2.222894 0.000000 15 H 3.101215 1.095622 3.101202 4.020185 0.000000 16 H 2.941835 1.103418 2.941840 3.507297 1.802632 17 H 2.222891 3.118144 1.090186 2.575876 4.020185 18 O 1.402553 1.418091 2.301899 2.096708 2.062525 19 O 2.301909 1.418092 1.402548 3.207285 2.062529 20 C 3.072835 3.683359 2.728511 3.995798 3.725824 21 H 3.882865 3.905690 3.382376 4.891346 3.681769 22 C 2.728503 3.683332 3.072845 3.526266 3.725795 23 H 3.382367 3.905627 3.882853 4.182853 3.681698 16 17 18 19 20 16 H 0.000000 17 H 3.507331 0.000000 18 O 2.073366 3.207297 0.000000 19 O 2.073363 2.096699 2.286814 0.000000 20 C 4.748040 3.526255 3.544247 3.070264 0.000000 21 H 4.963723 4.182839 4.074666 3.300866 1.086419 22 C 4.748008 3.995803 3.070183 3.544287 1.371147 23 H 4.963648 4.891333 3.300766 4.074672 2.145341 21 22 23 21 H 0.000000 22 C 2.145338 0.000000 23 H 2.495849 1.086419 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): 1.9845266 1.0220163 0.9461088 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.7720590264 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.08D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000101 0.000000 0.000060 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.524087857 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.48D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.41D-02 3.80D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.24D-04 1.49D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.72D-07 8.93D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.86D-10 2.46D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.94D-13 7.05D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.27D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.025896361 -0.007217883 -0.019058255 2 6 0.025895139 0.007222704 -0.019056386 3 1 0.000697954 0.000469082 -0.000621944 4 1 0.000697907 -0.000468883 -0.000622278 5 6 0.000464032 0.000240790 -0.000343995 6 1 -0.000788759 0.000111310 -0.000179492 7 1 0.000550859 -0.000272605 0.001077636 8 6 0.000458364 -0.000241002 -0.000341762 9 1 -0.000790056 -0.000110973 -0.000179618 10 1 0.000550070 0.000271828 0.001078659 11 6 -0.023819366 -0.010769040 0.018936654 12 6 -0.003046627 -0.000000023 -0.001564720 13 6 -0.023819498 0.010764605 0.018940163 14 1 0.001016843 0.001448404 -0.000330163 15 1 -0.000181622 -0.000000062 -0.000094191 16 1 -0.000214417 0.000000018 -0.000033541 17 1 0.001016637 -0.001448454 -0.000330574 18 8 -0.002239288 -0.000109728 -0.001786738 19 8 -0.002240463 0.000108579 -0.001785312 20 6 0.001941005 -0.004539335 0.002446324 21 1 -0.001992180 0.000118072 0.000700531 22 6 0.001939862 0.004540659 0.002448198 23 1 -0.001992757 -0.000118062 0.000700804 ------------------------------------------------------------------- Cartesian Forces: Max 0.025896361 RMS 0.007955960 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 = 0.000003160 at pt 28 Maximum DWI gradient std dev = 0.004584777 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 = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 1.59277 # 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 -1.030507 1.335042 0.195575 2 6 0 -1.030593 -1.335059 0.195275 3 1 0 -0.961481 -2.423142 0.194527 4 1 0 -0.961368 2.423123 0.195106 5 6 0 -2.116608 -0.777485 -0.720571 6 1 0 -1.958855 -1.167051 -1.734029 7 1 0 -3.098835 -1.150177 -0.405725 8 6 0 -2.116411 0.777739 -0.720568 9 1 0 -1.958236 1.167267 -1.733978 10 1 0 -3.098645 1.150684 -0.406050 11 6 0 0.619197 -0.734625 -0.818390 12 6 0 2.542568 -0.000086 0.189285 13 6 0 0.619247 0.734831 -0.818196 14 1 0 0.478524 -1.278273 -1.754436 15 1 0 2.812038 -0.000217 1.251621 16 1 0 3.454087 -0.000053 -0.432230 17 1 0 0.478575 1.278729 -1.754099 18 8 0 1.756899 -1.143509 -0.102410 19 8 0 1.756996 1.143469 -0.102158 20 6 0 -0.841505 0.682757 1.466110 21 1 0 -0.495725 1.248809 2.326518 22 6 0 -0.841504 -0.683089 1.465953 23 1 0 -0.495709 -1.249344 2.326220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.670101 0.000000 3 H 3.758818 1.090275 0.000000 4 H 1.090276 3.758820 4.846265 0.000000 5 C 2.545920 1.526136 2.209051 3.523768 0.000000 6 H 3.293276 2.147583 2.508355 4.195938 1.097153 7 H 3.288747 2.161714 2.559105 4.206927 1.096721 8 C 1.526136 2.545915 3.523761 2.209044 1.555224 9 H 2.147558 3.293049 4.195674 2.508443 2.198667 10 H 2.161743 3.288974 4.207183 2.558993 2.186585 11 C 2.834285 2.027275 2.525002 3.673791 2.737889 12 C 3.814377 3.814403 4.260233 4.260228 4.810417 13 C 2.027233 2.834350 3.673840 2.524966 3.127544 14 H 3.592928 2.466178 2.680074 4.424290 2.838024 15 H 4.202773 4.202794 4.607327 4.607319 5.365188 16 H 4.721039 4.721055 5.075572 5.075587 5.632068 17 H 2.466116 3.592984 4.424336 2.680014 3.468598 18 O 3.741877 2.809878 3.019142 4.494258 3.939563 19 O 2.809896 3.741954 4.494313 3.019169 4.367758 20 C 1.440645 2.392145 3.358262 2.158400 2.922288 21 H 2.198714 3.391851 4.271480 2.477650 4.002234 22 C 2.392161 1.440639 2.158402 3.358269 2.532921 23 H 3.391860 2.198722 2.477673 4.271475 3.483232 6 7 8 9 10 6 H 0.000000 7 H 1.750494 0.000000 8 C 2.198666 2.186582 0.000000 9 H 2.334318 2.904439 1.097156 0.000000 10 H 2.904229 2.300861 1.096719 1.750485 0.000000 11 C 2.769791 3.763873 3.127358 3.331465 4.188886 12 C 5.032271 5.788106 4.810294 5.031788 5.788089 13 C 3.332043 4.188976 2.737735 2.769310 3.763710 14 H 2.440001 3.825301 3.468394 3.452374 4.529251 15 H 5.747784 6.245608 5.365105 5.747376 6.245688 16 H 5.688278 6.653140 5.631922 5.687744 6.653058 17 H 3.453014 4.529410 2.837803 2.439442 3.824936 18 O 4.058271 4.865202 4.367590 4.669468 5.378831 19 O 4.670016 5.378852 3.939475 4.057875 4.865146 20 C 3.861496 3.458172 2.532976 3.423799 2.969616 21 H 4.946228 4.471741 3.483283 4.316620 3.775148 22 C 3.423825 2.969325 2.922376 3.861407 3.458584 23 H 4.316619 3.774867 4.002332 4.946130 4.472216 11 12 13 14 15 11 C 0.000000 12 C 2.292228 0.000000 13 C 1.469456 2.292223 0.000000 14 H 1.091570 3.109998 2.224620 0.000000 15 H 3.103683 1.095980 3.103671 4.014361 0.000000 16 H 2.953865 1.103244 2.953870 3.498007 1.802105 17 H 2.224617 3.110012 1.091571 2.557002 4.014362 18 O 1.405055 1.417667 2.309711 2.093226 2.062483 19 O 2.309721 1.417668 1.405051 3.198335 2.062486 20 C 3.059667 3.680830 2.711929 3.995001 3.723014 21 H 3.881689 3.919022 3.375879 4.897907 3.695506 22 C 2.711923 3.680804 3.059677 3.530952 3.722985 23 H 3.375874 3.918962 3.881679 4.195441 3.695439 16 17 18 19 20 16 H 0.000000 17 H 3.498041 0.000000 18 O 2.072854 3.198347 0.000000 19 O 2.072851 2.093218 2.286978 0.000000 20 C 4.745739 3.530940 3.542203 3.069841 0.000000 21 H 4.977084 4.195424 4.086220 3.314259 1.086407 22 C 4.745708 3.995006 3.069763 3.542243 1.365846 23 H 4.977014 4.897896 3.314164 4.086227 2.142984 21 22 23 21 H 0.000000 22 C 2.142981 0.000000 23 H 2.498153 1.086407 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): 1.9891586 1.0260167 0.9492338 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.3960775708 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.08D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000137 0.000000 0.000089 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529617477 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.41D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.39D-02 3.61D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-04 1.35D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.72D-07 8.61D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.80D-10 2.60D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.78D-13 6.92D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.21D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029483457 -0.008102439 -0.021251363 2 6 0.029482220 0.008107749 -0.021249468 3 1 0.000851122 0.000542001 -0.000731886 4 1 0.000851055 -0.000541776 -0.000732227 5 6 0.000886619 0.000288228 -0.000366017 6 1 -0.000905656 0.000126701 -0.000204516 7 1 0.000690887 -0.000334175 0.001264107 8 6 0.000880711 -0.000288438 -0.000363790 9 1 -0.000906977 -0.000126358 -0.000204694 10 1 0.000690028 0.000333362 0.001265148 11 6 -0.026702900 -0.011678651 0.021142288 12 6 -0.003789454 0.000000061 -0.001800106 13 6 -0.026703143 0.011673664 0.021146073 14 1 0.000876532 0.001556780 -0.000189220 15 1 -0.000209630 -0.000000056 -0.000115877 16 1 -0.000282166 0.000000025 -0.000064518 17 1 0.000876343 -0.001556878 -0.000189664 18 8 -0.002985459 -0.000311501 -0.001818028 19 8 -0.002986722 0.000310319 -0.001816699 20 6 0.002276901 -0.004581266 0.002381336 21 1 -0.002324365 0.000171066 0.000757824 22 6 0.002275579 0.004582646 0.002383211 23 1 -0.002324981 -0.000171065 0.000758086 ------------------------------------------------------------------- Cartesian Forces: Max 0.029483457 RMS 0.008929453 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 = 0.000003563 at pt 28 Maximum DWI gradient std dev = 0.003666208 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 = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 1.85823 # 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 -1.014705 1.330719 0.184302 2 6 0 -1.014791 -1.330733 0.184003 3 1 0 -0.955820 -2.419811 0.189765 4 1 0 -0.955707 2.419794 0.190343 5 6 0 -2.116017 -0.777324 -0.720757 6 1 0 -1.964638 -1.166268 -1.735375 7 1 0 -3.094325 -1.152396 -0.397500 8 6 0 -2.115823 0.777577 -0.720753 9 1 0 -1.964028 1.166486 -1.735325 10 1 0 -3.094140 1.152897 -0.397819 11 6 0 0.604998 -0.740679 -0.807094 12 6 0 2.540449 -0.000086 0.188313 13 6 0 0.605047 0.740883 -0.806899 14 1 0 0.483180 -1.269092 -1.755916 15 1 0 2.810676 -0.000217 1.250833 16 1 0 3.452131 -0.000053 -0.432708 17 1 0 0.483230 1.269548 -1.755580 18 8 0 1.755601 -1.143670 -0.103099 19 8 0 1.755698 1.143629 -0.102847 20 6 0 -0.840276 0.680396 1.467258 21 1 0 -0.510611 1.250190 2.331496 22 6 0 -0.840276 -0.680728 1.467102 23 1 0 -0.510598 -1.250725 2.331200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.661452 0.000000 3 H 3.750996 1.090689 0.000000 4 H 1.090689 3.750998 4.839606 0.000000 5 C 2.544772 1.528905 2.207459 3.521078 0.000000 6 H 3.289753 2.147852 2.509034 4.193588 1.097107 7 H 3.290770 2.166659 2.554296 4.204734 1.096476 8 C 1.528905 2.544765 3.521071 2.207451 1.554901 9 H 2.147825 3.289525 4.193326 2.509121 2.197919 10 H 2.166688 3.290992 4.204987 2.554185 2.187868 11 C 2.810159 1.988505 2.499873 3.663233 2.722631 12 C 3.796074 3.796100 4.251937 4.251933 4.807618 13 C 1.988462 2.810223 3.663281 2.499837 3.117140 14 H 3.573111 2.451734 2.679654 4.412052 2.840636 15 H 4.188367 4.188389 4.600738 4.600732 5.363149 16 H 4.701519 4.701536 5.066827 5.066842 5.629511 17 H 2.451671 3.573165 4.412097 2.679594 3.466501 18 O 3.725560 2.791504 3.010998 4.487268 3.937657 19 O 2.791521 3.725636 4.487322 3.011025 4.366011 20 C 1.448904 2.392037 3.355090 2.160866 2.922306 21 H 2.207043 3.395157 4.272485 2.480045 4.000549 22 C 2.392053 1.448898 2.160868 3.355097 2.534477 23 H 3.395166 2.207050 2.480067 4.272482 3.480794 6 7 8 9 10 6 H 0.000000 7 H 1.751084 0.000000 8 C 2.197919 2.187865 0.000000 9 H 2.332755 2.905953 1.097109 0.000000 10 H 2.905746 2.305293 1.096475 1.751075 0.000000 11 C 2.765115 3.744631 3.116957 3.331484 4.175735 12 C 5.035511 5.781148 4.807498 5.035036 5.781135 13 C 3.332053 4.175818 2.722480 2.764644 3.744474 14 H 2.450063 3.828505 3.466299 3.452723 4.528541 15 H 5.751586 6.238073 5.363069 5.751186 6.238156 16 H 5.691959 6.647196 5.629368 5.691432 6.647118 17 H 3.453356 4.528696 2.840418 2.449510 3.828146 18 O 4.062637 4.858861 4.365846 4.672968 5.374112 19 O 4.673508 5.374130 3.937572 4.062249 4.858809 20 C 3.864094 3.452127 2.534533 3.428650 2.963389 21 H 4.949031 4.460428 3.480846 4.319544 3.759421 22 C 3.428673 2.963097 2.922393 3.864008 3.452537 23 H 4.319537 3.759138 4.000647 4.948939 4.460901 11 12 13 14 15 11 C 0.000000 12 C 2.298976 0.000000 13 C 1.481562 2.298970 0.000000 14 H 1.092850 3.102057 2.226092 0.000000 15 H 3.106182 1.096344 3.106170 4.008468 0.000000 16 H 2.965613 1.103101 2.965619 3.489414 1.801604 17 H 2.226088 3.102071 1.092851 2.538640 4.008470 18 O 1.407800 1.417283 2.317466 2.089639 2.062474 19 O 2.317476 1.417284 1.407797 3.189539 2.062477 20 C 3.046465 3.678052 2.695256 3.992604 3.720152 21 H 3.880579 3.932606 3.369511 4.903196 3.709757 22 C 2.695251 3.678026 3.046475 3.533489 3.720124 23 H 3.369509 3.932550 3.880570 4.206239 3.709693 16 17 18 19 20 16 H 0.000000 17 H 3.489448 0.000000 18 O 2.072370 3.189552 0.000000 19 O 2.072366 2.089631 2.287299 0.000000 20 C 4.743168 3.533476 3.540031 3.069022 0.000000 21 H 4.990717 4.206220 4.097991 3.327692 1.086394 22 C 4.743138 3.992608 3.068945 3.540070 1.361124 23 H 4.990650 4.903187 3.327601 4.098001 2.141101 21 22 23 21 H 0.000000 22 C 2.141098 0.000000 23 H 2.500915 1.086393 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): 1.9938368 1.0301992 0.9524604 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 654.0624378903 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.09D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000173 0.000000 0.000116 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.535712331 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.33D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.34D-02 3.36D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.18D-04 1.20D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.63D-07 7.98D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.64D-10 2.53D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.45D-13 6.17D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 3.89D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032439286 -0.008790182 -0.022802770 2 6 0.032438124 0.008795836 -0.022800862 3 1 0.001021424 0.000607450 -0.000840253 4 1 0.001021340 -0.000607200 -0.000840597 5 6 0.001449578 0.000329661 -0.000383304 6 1 -0.001007194 0.000136317 -0.000224352 7 1 0.000841578 -0.000391129 0.001440375 8 6 0.001443462 -0.000329864 -0.000381050 9 1 -0.001008542 -0.000135960 -0.000224573 10 1 0.000840658 0.000390282 0.001441447 11 6 -0.028922615 -0.012083167 0.022793126 12 6 -0.004558348 0.000000138 -0.002013117 13 6 -0.028922887 0.012077726 0.022796937 14 1 0.000648246 0.001612907 -0.000001572 15 1 -0.000237584 -0.000000051 -0.000138308 16 1 -0.000355727 0.000000034 -0.000100881 17 1 0.000648104 -0.001613067 -0.000002041 18 8 -0.003849248 -0.000553310 -0.001753203 19 8 -0.003850604 0.000552090 -0.001751916 20 6 0.002580508 -0.004392416 0.002114680 21 1 -0.002618974 0.000226170 0.000777746 22 6 0.002579027 0.004393903 0.002116500 23 1 -0.002619612 -0.000226166 0.000777988 ------------------------------------------------------------------- Cartesian Forces: Max 0.032439286 RMS 0.009678547 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 = 0.000003741 at pt 28 Maximum DWI gradient std dev = 0.003011702 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 = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 2.12369 # 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 -0.998674 1.326396 0.173171 2 6 0 -0.998761 -1.326408 0.172873 3 1 0 -0.949522 -2.416341 0.184712 4 1 0 -0.949410 2.416326 0.185288 5 6 0 -2.115165 -0.777155 -0.720938 6 1 0 -1.970572 -1.165501 -1.736731 7 1 0 -3.089234 -1.154774 -0.388845 8 6 0 -2.114973 0.777408 -0.720933 9 1 0 -1.969969 1.165722 -1.736683 10 1 0 -3.089055 1.155270 -0.389158 11 6 0 0.590815 -0.746429 -0.795886 12 6 0 2.538098 -0.000086 0.187308 13 6 0 0.590864 0.746630 -0.795688 14 1 0 0.486071 -1.260237 -1.756029 15 1 0 2.809245 -0.000218 1.249971 16 1 0 3.449872 -0.000052 -0.433375 17 1 0 0.486120 1.260692 -1.755696 18 8 0 1.754061 -1.143911 -0.103705 19 8 0 1.754157 1.143870 -0.103452 20 6 0 -0.838991 0.678325 1.468160 21 1 0 -0.526088 1.251797 2.336172 22 6 0 -0.838991 -0.678656 1.468005 23 1 0 -0.526078 -1.252332 2.335877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.652804 0.000000 3 H 3.743078 1.091109 0.000000 4 H 1.091110 3.743080 4.832667 0.000000 5 C 2.543799 1.531971 2.205869 3.518317 0.000000 6 H 3.286620 2.148697 2.509798 4.191231 1.097067 7 H 3.292796 2.171420 2.549292 4.202526 1.096217 8 C 1.531971 2.543789 3.518310 2.205862 1.554564 9 H 2.148668 3.286390 4.190972 2.509885 2.197178 10 H 2.171449 3.293013 4.202777 2.549182 2.189248 11 C 2.786064 1.949775 2.474433 3.652124 2.707192 12 C 3.777369 3.777395 4.242852 4.242849 4.804332 13 C 1.949731 2.786127 3.652172 2.474397 3.106461 14 H 3.552035 2.435111 2.676561 4.398457 2.840987 15 H 4.173685 4.173707 4.593557 4.593552 5.360777 16 H 4.681552 4.681569 5.057188 5.057204 5.626386 17 H 2.435049 3.552089 4.398503 2.676501 3.462691 18 O 3.708993 2.772693 3.001937 4.479683 3.935276 19 O 2.772709 3.709068 4.479735 3.001964 4.363860 20 C 1.456877 2.392122 3.352077 2.163007 2.922190 21 H 2.215282 3.398591 4.273560 2.482263 3.998466 22 C 2.392138 1.456871 2.163009 3.352084 2.535703 23 H 3.398601 2.215288 2.482284 4.273558 3.477802 6 7 8 9 10 6 H 0.000000 7 H 1.751661 0.000000 8 C 2.197179 2.189245 0.000000 9 H 2.331223 2.907597 1.097069 0.000000 10 H 2.907394 2.310044 1.096216 1.751652 0.000000 11 C 2.760709 3.724941 3.106282 3.331522 4.162131 12 C 5.038674 5.773398 4.804215 5.038207 5.773389 13 C 3.332081 4.162208 2.707045 2.760249 3.724790 14 H 2.458545 3.829245 3.462493 3.452215 4.525985 15 H 5.755426 6.229829 5.360699 5.755033 6.229915 16 H 5.695457 6.640427 5.626246 5.694939 6.640353 17 H 3.452841 4.526137 2.840772 2.457999 3.828893 18 O 4.066956 4.851693 4.363698 4.676475 5.368751 19 O 4.677008 5.368766 3.935193 4.066575 4.851645 20 C 3.866717 3.445622 2.535760 3.433320 2.956331 21 H 4.951607 4.448260 3.477857 4.322077 3.742397 22 C 3.433340 2.956040 2.922277 3.866634 3.446030 23 H 4.322065 3.742111 3.998565 4.951520 4.448732 11 12 13 14 15 11 C 0.000000 12 C 2.305561 0.000000 13 C 1.493059 2.305556 0.000000 14 H 1.094004 3.094407 2.227274 0.000000 15 H 3.108664 1.096710 3.108652 4.002602 0.000000 16 H 2.977029 1.102986 2.977034 3.481608 1.801127 17 H 2.227270 3.094421 1.094005 2.520928 4.002604 18 O 1.410761 1.416947 2.325083 2.086026 2.062495 19 O 2.325093 1.416948 1.410759 3.181003 2.062499 20 C 3.033179 3.674991 2.678462 3.988635 3.717210 21 H 3.879454 3.946399 3.363231 4.907228 3.724489 22 C 2.678458 3.674966 3.033188 3.533896 3.717182 23 H 3.363232 3.946346 3.879447 4.215235 3.724428 16 17 18 19 20 16 H 0.000000 17 H 3.481642 0.000000 18 O 2.071924 3.181016 0.000000 19 O 2.071921 2.086019 2.287781 0.000000 20 C 4.740293 3.533882 3.537686 3.067754 0.000000 21 H 5.004575 4.215214 4.109926 3.341097 1.086381 22 C 4.740263 3.988638 3.067679 3.537724 1.356981 23 H 5.004512 4.907220 3.341010 4.109938 2.139693 21 22 23 21 H 0.000000 22 C 2.139690 0.000000 23 H 2.504130 1.086380 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): 1.9985951 1.0345957 0.9558138 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 654.7796873459 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.09D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000206 0.000000 0.000140 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.542227138 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-02 3.07D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.14D-04 1.13D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.49D-07 7.08D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.41D-10 2.33D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.05D-13 5.26D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 3.43D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034689931 -0.009263365 -0.023694082 2 6 0.034688946 0.009269225 -0.023692194 3 1 0.001202903 0.000661505 -0.000942626 4 1 0.001202804 -0.000661232 -0.000942970 5 6 0.002138184 0.000361614 -0.000391821 6 1 -0.001089717 0.000139001 -0.000237343 7 1 0.000997385 -0.000439143 0.001600744 8 6 0.002131891 -0.000361804 -0.000389510 9 1 -0.001091097 -0.000138624 -0.000237599 10 1 0.000996415 0.000438263 0.001601859 11 6 -0.030446815 -0.012009557 0.023872326 12 6 -0.005332492 0.000000206 -0.002199989 13 6 -0.030447025 0.012003751 0.023875929 14 1 0.000358764 0.001620349 0.000206377 15 1 -0.000265808 -0.000000045 -0.000160909 16 1 -0.000433064 0.000000044 -0.000140944 17 1 0.000358689 -0.001620576 0.000205891 18 8 -0.004808652 -0.000816475 -0.001604972 19 8 -0.004810103 0.000815209 -0.001603682 20 6 0.002848979 -0.004036037 0.001675757 21 1 -0.002868419 0.000279300 0.000761031 22 6 0.002847362 0.004037673 0.001677478 23 1 -0.002869064 -0.000279282 0.000761247 ------------------------------------------------------------------- Cartesian Forces: Max 0.034689931 RMS 0.010195804 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 = 0.000003798 at pt 19 Maximum DWI gradient std dev = 0.002560267 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 = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 2.38914 # 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 -0.982427 1.322082 0.162230 2 6 0 -0.982514 -1.322091 0.161933 3 1 0 -0.942479 -2.412744 0.179335 4 1 0 -0.942367 2.412730 0.179909 5 6 0 -2.114007 -0.776981 -0.721112 6 1 0 -1.976657 -1.164773 -1.738086 7 1 0 -3.083503 -1.157287 -0.379719 8 6 0 -2.113819 0.777234 -0.721106 9 1 0 -1.976062 1.164995 -1.738039 10 1 0 -3.083329 1.157779 -0.380025 11 6 0 0.576664 -0.751820 -0.784775 12 6 0 2.535490 -0.000086 0.186265 13 6 0 0.576713 0.752018 -0.784575 14 1 0 0.487181 -1.251746 -1.754894 15 1 0 2.807717 -0.000218 1.249026 16 1 0 3.447279 -0.000052 -0.434240 17 1 0 0.487230 1.252200 -1.754564 18 8 0 1.752240 -1.144234 -0.104223 19 8 0 1.752336 1.144192 -0.103970 20 6 0 -0.837643 0.676531 1.468791 21 1 0 -0.542169 1.253623 2.340488 22 6 0 -0.837644 -0.676861 1.468636 23 1 0 -0.542163 -1.254158 2.340195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.644173 0.000000 3 H 3.735079 1.091526 0.000000 4 H 1.091526 3.735080 4.825473 0.000000 5 C 2.542997 1.535314 2.204314 3.515513 0.000000 6 H 3.283921 2.150149 2.510668 4.188912 1.097033 7 H 3.294768 2.175936 2.544149 4.200317 1.095949 8 C 1.535314 2.542985 3.515507 2.204307 1.554216 9 H 2.150118 3.283691 4.188655 2.510754 2.196461 10 H 2.175966 3.294981 4.200566 2.544041 2.190713 11 C 2.762002 1.911151 2.448667 3.640391 2.691542 12 C 3.758251 3.758277 4.232876 4.232873 4.800492 13 C 1.911107 2.762064 3.640437 2.448632 3.095455 14 H 3.529830 2.416439 2.670783 4.383543 2.839064 15 H 4.158701 4.158723 4.585684 4.585680 5.358001 16 H 4.661127 4.661145 5.046536 5.046552 5.622616 17 H 2.416376 3.529884 4.383588 2.670723 3.457171 18 O 3.692170 2.753426 2.991828 4.471424 3.932340 19 O 2.753441 3.692244 4.471474 2.991855 4.361236 20 C 1.464514 2.392354 3.349225 2.164849 2.921896 21 H 2.223358 3.402103 4.274702 2.484309 3.995926 22 C 2.392370 1.464508 2.164851 3.349232 2.536558 23 H 3.402113 2.223364 2.484329 4.274700 3.474189 6 7 8 9 10 6 H 0.000000 7 H 1.752234 0.000000 8 C 2.196464 2.190709 0.000000 9 H 2.329768 2.909373 1.097036 0.000000 10 H 2.909175 2.315066 1.095948 1.752226 0.000000 11 C 2.756588 3.704766 3.095280 3.331562 4.148005 12 C 5.041735 5.764766 4.800377 5.041275 5.764761 13 C 3.332111 4.148076 2.691398 2.756139 3.704620 14 H 2.465430 3.827507 3.456975 3.450867 4.521573 15 H 5.759276 6.220779 5.357926 5.758890 6.220868 16 H 5.698742 6.632742 5.622479 5.698232 6.632673 17 H 3.451487 4.521721 2.838852 2.464890 3.827161 18 O 4.071192 4.843602 4.361078 4.679971 5.362655 19 O 4.680496 5.362665 3.932260 4.070818 4.843557 20 C 3.869342 3.438570 2.536615 3.437783 2.948360 21 H 4.953903 4.435131 3.474246 4.324151 3.723959 22 C 3.437801 2.948068 2.921983 3.869262 3.438976 23 H 4.324134 3.723670 3.996025 4.953822 4.435601 11 12 13 14 15 11 C 0.000000 12 C 2.311930 0.000000 13 C 1.503839 2.311925 0.000000 14 H 1.095018 3.087122 2.228139 0.000000 15 H 3.111085 1.097073 3.111073 3.996842 0.000000 16 H 2.988053 1.102898 2.988058 3.474629 1.800673 17 H 2.228135 3.087136 1.095019 2.503946 3.996844 18 O 1.413902 1.416664 2.332492 2.082462 2.062544 19 O 2.332502 1.416665 1.413900 3.172805 2.062547 20 C 3.019770 3.671609 2.661533 3.983159 3.714154 21 H 3.878254 3.960360 3.357011 4.910050 3.739672 22 C 2.661531 3.671585 3.019779 3.532252 3.714126 23 H 3.357015 3.960311 3.878249 4.222476 3.739614 16 17 18 19 20 16 H 0.000000 17 H 3.474663 0.000000 18 O 2.071526 3.172818 0.000000 19 O 2.071522 2.082455 2.288426 0.000000 20 C 4.737071 3.532237 3.535117 3.065986 0.000000 21 H 5.018616 4.222453 4.121970 3.354415 1.086368 22 C 4.737043 3.983163 3.065913 3.535155 1.353392 23 H 5.018557 4.910043 3.354332 4.121983 2.138741 21 22 23 21 H 0.000000 22 C 2.138737 0.000000 23 H 2.507781 1.086368 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): 2.0034592 1.0392357 0.9593182 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 655.5555046489 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.09D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000237 0.000000 0.000160 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.549015198 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.16D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.23D-02 2.74D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.08D-04 1.14D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.33D-07 6.66D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.16D-10 2.38D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.63D-13 5.03D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.93D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036182126 -0.009507849 -0.023936597 2 6 0.036181436 0.009513792 -0.023934789 3 1 0.001386652 0.000700399 -0.001033514 4 1 0.001386541 -0.000700105 -0.001033855 5 6 0.002928913 0.000381620 -0.000385924 6 1 -0.001149804 0.000134124 -0.000241807 7 1 0.001151885 -0.000474303 0.001739387 8 6 0.002922470 -0.000381788 -0.000383532 9 1 -0.001151217 -0.000133719 -0.000242085 10 1 0.001150875 0.000473393 0.001740552 11 6 -0.031262037 -0.011515071 0.024377016 12 6 -0.006091757 0.000000264 -0.002357766 13 6 -0.031262082 0.011508978 0.024380199 14 1 0.000038798 0.001586961 0.000409977 15 1 -0.000294327 -0.000000040 -0.000183096 16 1 -0.000512143 0.000000055 -0.000183118 17 1 0.000038799 -0.001587254 0.000409483 18 8 -0.005834057 -0.001080964 -0.001388813 19 8 -0.005835602 0.001079644 -0.001387486 20 6 0.003081288 -0.003576505 0.001106191 21 1 -0.003067840 0.000326548 0.000710805 22 6 0.003079565 0.003578325 0.001107782 23 1 -0.003068481 -0.000326505 0.000710991 ------------------------------------------------------------------- Cartesian Forces: Max 0.036182126 RMS 0.010481003 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 = 0.000003823 at pt 19 Maximum DWI gradient std dev = 0.002248188 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 = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 2.65460 # 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 -0.965984 1.317791 0.151522 2 6 0 -0.966071 -1.317797 0.151226 3 1 0 -0.934601 -2.409040 0.173616 4 1 0 -0.934490 2.409027 0.174188 5 6 0 -2.112497 -0.776804 -0.721276 6 1 0 -1.982883 -1.164106 -1.739419 7 1 0 -3.077074 -1.159904 -0.370087 8 6 0 -2.112312 0.777057 -0.721269 9 1 0 -1.982295 1.164330 -1.739374 10 1 0 -3.076906 1.160391 -0.370387 11 6 0 0.562565 -0.756812 -0.773777 12 6 0 2.532596 -0.000086 0.185176 13 6 0 0.562614 0.757007 -0.773576 14 1 0 0.486549 -1.243628 -1.752657 15 1 0 2.806066 -0.000218 1.247984 16 1 0 3.444313 -0.000052 -0.435319 17 1 0 0.486598 1.244080 -1.752329 18 8 0 1.750102 -1.144638 -0.104648 19 8 0 1.750197 1.144596 -0.104395 20 6 0 -0.836224 0.674993 1.469131 21 1 0 -0.558880 1.255653 2.344392 22 6 0 -0.836226 -0.675322 1.468977 23 1 0 -0.558877 -1.256188 2.344100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.635587 0.000000 3 H 3.727028 1.091926 0.000000 4 H 1.091927 3.727029 4.818067 0.000000 5 C 2.542360 1.538904 2.202831 3.512703 0.000000 6 H 3.281699 2.152223 2.511664 4.186681 1.097004 7 H 3.296626 2.180144 2.538926 4.198115 1.095676 8 C 1.538903 2.542347 3.512696 2.202824 1.553862 9 H 2.152191 3.281468 4.186426 2.511749 2.195787 10 H 2.180173 3.296834 4.198362 2.538819 2.192243 11 C 2.737995 1.872716 2.422584 3.627996 2.675653 12 C 3.738716 3.738742 4.221925 4.221923 4.796023 13 C 1.872671 2.738056 3.628041 2.422550 3.084078 14 H 3.506653 2.395908 2.662401 4.367376 2.834910 15 H 4.143397 4.143419 4.577039 4.577036 5.354749 16 H 4.640238 4.640256 5.034770 5.034786 5.618118 17 H 2.395846 3.506705 4.367420 2.662342 3.449977 18 O 3.675092 2.733688 2.980566 4.462434 3.928766 19 O 2.733702 3.675164 4.462483 2.980593 4.358064 20 C 1.471774 2.392686 3.346535 2.166427 2.921382 21 H 2.231205 3.405647 4.275911 2.486190 3.992860 22 C 2.392702 1.471768 2.166429 3.346542 2.537001 23 H 3.405657 2.231211 2.486209 4.275910 3.469881 6 7 8 9 10 6 H 0.000000 7 H 1.752810 0.000000 8 C 2.195791 2.192239 0.000000 9 H 2.328436 2.911280 1.097006 0.000000 10 H 2.911086 2.320294 1.095675 1.752802 0.000000 11 C 2.752755 3.684077 3.083907 3.331588 4.133297 12 C 5.044656 5.755162 4.795911 5.044205 5.755160 13 C 3.332129 4.133362 2.675513 2.752315 3.683936 14 H 2.470747 3.823338 3.449784 3.448714 4.515328 15 H 5.763093 6.210826 5.354676 5.762715 6.210918 16 H 5.701767 6.624047 5.617984 5.701264 6.623982 17 H 3.449327 4.515472 2.834701 2.470215 3.823000 18 O 4.075295 4.834492 4.357909 4.683423 5.355724 19 O 4.683939 5.355731 3.928688 4.074928 4.834452 20 C 3.871938 3.430886 2.537059 3.442010 2.939403 21 H 4.955859 4.420929 3.469940 4.325690 3.703992 22 C 3.442025 2.939111 2.921468 3.871861 3.431289 23 H 4.325668 3.703700 3.992960 4.955783 4.421398 11 12 13 14 15 11 C 0.000000 12 C 2.318027 0.000000 13 C 1.513820 2.318022 0.000000 14 H 1.095889 3.080244 2.228660 0.000000 15 H 3.113398 1.097427 3.113386 3.991250 0.000000 16 H 2.998618 1.102833 2.998623 3.468461 1.800241 17 H 2.228656 3.080257 1.095890 2.487708 3.991252 18 O 1.417175 1.416437 2.339625 2.079013 2.062613 19 O 2.339635 1.416438 1.417173 3.164994 2.062617 20 C 3.006212 3.667863 2.644468 3.976273 3.710942 21 H 3.876937 3.974458 3.350840 4.911735 3.755288 22 C 2.644466 3.667840 3.006221 3.528686 3.710916 23 H 3.350846 3.974412 3.876933 4.228060 3.755233 16 17 18 19 20 16 H 0.000000 17 H 3.468495 0.000000 18 O 2.071176 3.165007 0.000000 19 O 2.071173 2.079006 2.289234 0.000000 20 C 4.733456 3.528671 3.532268 3.063671 0.000000 21 H 5.032806 4.228036 4.134077 3.367600 1.086356 22 C 4.733428 3.976277 3.063600 3.532305 1.350315 23 H 5.032751 4.911730 3.367521 4.134092 2.138213 21 22 23 21 H 0.000000 22 C 2.138209 0.000000 23 H 2.511842 1.086356 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): 2.0084467 1.0441489 0.9629983 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3971058175 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.08D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000265 0.000000 0.000176 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.555930404 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.08D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.17D-02 2.38D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.03D-04 1.15D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.17D-07 7.03D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.91D-10 2.47D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.26D-13 5.22D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.53D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036872022 -0.009510515 -0.023555958 2 6 0.036871759 0.009516438 -0.023554311 3 1 0.001561836 0.000720706 -0.001106870 4 1 0.001561716 -0.000720390 -0.001107201 5 6 0.003792026 0.000388002 -0.000358999 6 1 -0.001184160 0.000121507 -0.000236399 7 1 0.001298216 -0.000493248 0.001850395 8 6 0.003785457 -0.000388141 -0.000356502 9 1 -0.001185606 -0.000121069 -0.000236688 10 1 0.001297175 0.000492310 0.001851613 11 6 -0.031358222 -0.010667117 0.024307158 12 6 -0.006816425 0.000000307 -0.002484225 13 6 -0.031357996 0.010660816 0.024309737 14 1 -0.000281400 0.001522407 0.000588996 15 1 -0.000322864 -0.000000034 -0.000204324 16 1 -0.000591000 0.000000067 -0.000225948 17 1 -0.000281322 -0.001522758 0.000588498 18 8 -0.006890600 -0.001327236 -0.001120033 19 8 -0.006892227 0.001325854 -0.001118647 20 6 0.003276035 -0.003068190 0.000452277 21 1 -0.003214016 0.000364479 0.000631778 22 6 0.003274239 0.003070210 0.000453721 23 1 -0.003214643 -0.000364402 0.000631931 ------------------------------------------------------------------- Cartesian Forces: Max 0.036872022 RMS 0.010535706 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 = 0.000003874 at pt 19 Maximum DWI gradient std dev = 0.002032533 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 = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 2.92005 # 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 -0.949371 1.313542 0.141091 2 6 0 -0.949459 -1.313546 0.140795 3 1 0 -0.925812 -2.405262 0.167550 4 1 0 -0.925702 2.405251 0.168121 5 6 0 -2.110585 -0.776627 -0.721422 6 1 0 -1.989233 -1.163527 -1.740706 7 1 0 -3.069889 -1.162583 -0.359917 8 6 0 -2.110402 0.776880 -0.721413 9 1 0 -1.988653 1.163754 -1.740662 10 1 0 -3.069727 1.163065 -0.360210 11 6 0 0.548546 -0.761372 -0.762916 12 6 0 2.529379 -0.000086 0.184036 13 6 0 0.548596 0.761564 -0.762715 14 1 0 0.484259 -1.235858 -1.749478 15 1 0 2.804260 -0.000218 1.246832 16 1 0 3.440923 -0.000051 -0.436631 17 1 0 0.484308 1.236308 -1.749154 18 8 0 1.747600 -1.145121 -0.104977 19 8 0 1.747695 1.145078 -0.104723 20 6 0 -0.834722 0.673687 1.469163 21 1 0 -0.576271 1.257873 2.347839 22 6 0 -0.834725 -0.674015 1.469010 23 1 0 -0.576271 -1.258408 2.347547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.627088 0.000000 3 H 3.718973 1.092300 0.000000 4 H 1.092300 3.718973 4.810513 0.000000 5 C 2.541880 1.542697 2.201456 3.509926 0.000000 6 H 3.279991 2.154921 2.512809 4.184602 1.096977 7 H 3.298302 2.183970 2.533681 4.195927 1.095405 8 C 1.542696 2.541864 3.509920 2.201449 1.553507 9 H 2.154887 3.279760 4.184349 2.512893 2.195176 10 H 2.183999 3.298506 4.196171 2.533575 2.193816 11 C 2.714085 1.834560 2.396221 3.614933 2.659498 12 C 3.718759 3.718785 4.209928 4.209927 4.790838 13 C 1.834516 2.714144 3.614977 2.396188 3.072291 14 H 3.482670 2.373755 2.651566 4.350040 2.828605 15 H 4.127757 4.127778 4.567551 4.567550 5.350937 16 H 4.618872 4.618890 5.021798 5.021814 5.612790 17 H 2.373695 3.482722 4.350084 2.651508 3.441164 18 O 3.657763 2.713466 2.968057 4.452670 3.924459 19 O 2.713479 3.657834 4.452717 2.968085 4.354261 20 C 1.478626 2.393077 3.344012 2.167788 2.920599 21 H 2.238758 3.409180 4.277195 2.487920 3.989194 22 C 2.393093 1.478620 2.167789 3.344020 2.536994 23 H 3.409191 2.238764 2.487939 4.277195 3.464795 6 7 8 9 10 6 H 0.000000 7 H 1.753396 0.000000 8 C 2.195181 2.193812 0.000000 9 H 2.327281 2.913310 1.096979 0.000000 10 H 2.913119 2.325647 1.095404 1.753388 0.000000 11 C 2.749204 3.662847 3.072124 3.331588 4.117952 12 C 5.047383 5.744483 4.790729 5.046939 5.744485 13 C 3.332118 4.118011 2.659362 2.748775 3.662713 14 H 2.474564 3.816833 3.440973 3.445796 4.507295 15 H 5.766822 6.199867 5.350866 5.766452 6.199962 16 H 5.704461 6.614230 5.612659 5.703967 6.614170 17 H 3.446402 4.507435 2.828400 2.474040 3.816503 18 O 4.079199 4.824262 4.354109 4.686785 5.347850 19 O 4.687294 5.347853 3.924384 4.078840 4.824225 20 C 3.874469 3.422483 2.537052 3.445969 2.929393 21 H 4.957403 4.405528 3.464855 4.326606 3.682369 22 C 3.445981 2.929100 2.920685 3.874395 3.422885 23 H 4.326578 3.682075 3.989295 4.957333 4.405996 11 12 13 14 15 11 C 0.000000 12 C 2.323784 0.000000 13 C 1.522936 2.323779 0.000000 14 H 1.096619 3.073781 2.228797 0.000000 15 H 3.115556 1.097768 3.115544 3.985861 0.000000 16 H 3.008640 1.102788 3.008646 3.463041 1.799831 17 H 2.228793 3.073793 1.096620 2.472167 3.985863 18 O 1.420520 1.416267 2.346418 2.075729 2.062697 19 O 2.346429 1.416267 1.420519 3.157586 2.062701 20 C 2.992491 3.663700 2.627275 3.968088 3.707529 21 H 3.875482 3.988680 3.344726 4.912375 3.771339 22 C 2.627274 3.663678 2.992500 3.523358 3.707503 23 H 3.344734 3.988637 3.875480 4.232121 3.771287 16 17 18 19 20 16 H 0.000000 17 H 3.463073 0.000000 18 O 2.070875 3.157599 0.000000 19 O 2.070872 2.075722 2.290199 0.000000 20 C 4.729389 3.523343 3.529075 3.060752 0.000000 21 H 5.047128 4.232096 4.146211 3.380621 1.086343 22 C 4.729362 3.968093 3.060683 3.529111 1.347701 23 H 5.047075 4.912372 3.380546 4.146227 2.138070 21 22 23 21 H 0.000000 22 C 2.138067 0.000000 23 H 2.516281 1.086343 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): 2.0135695 1.0493678 0.9668812 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 657.3117904527 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.07D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000290 0.000000 0.000188 Rot= 1.000000 0.000000 0.000001 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.562826569 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 9.98D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.11D-02 2.21D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.77D-05 1.17D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.01D-07 7.35D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.65D-10 2.54D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.94D-13 5.51D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.25D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036718457 -0.009257761 -0.022581592 2 6 0.036718753 0.009263573 -0.022580219 3 1 0.001716570 0.000719401 -0.001156517 4 1 0.001716440 -0.000719074 -0.001156832 5 6 0.004692540 0.000379390 -0.000303964 6 1 -0.001189540 0.000101401 -0.000220146 7 1 0.001429018 -0.000493271 0.001927717 8 6 0.004685866 -0.000379488 -0.000301336 9 1 -0.001191019 -0.000100924 -0.000220429 10 1 0.001427959 0.000492305 0.001928986 11 6 -0.030719807 -0.009530626 0.023658952 12 6 -0.007486519 0.000000336 -0.002577633 13 6 -0.030719218 0.009524205 0.023660778 14 1 -0.000574957 0.001435867 0.000728113 15 1 -0.000350714 -0.000000028 -0.000224023 16 1 -0.000667420 0.000000076 -0.000268174 17 1 -0.000574805 -0.001436268 0.000727615 18 8 -0.007939371 -0.001537242 -0.000811965 19 8 -0.007941068 0.001535785 -0.000810511 20 6 0.003429963 -0.002551803 -0.000239561 21 1 -0.003304327 0.000390134 0.000529438 22 6 0.003428124 0.002554039 -0.000238265 23 1 -0.003304928 -0.000390027 0.000529566 ------------------------------------------------------------------- Cartesian Forces: Max 0.036718753 RMS 0.010360225 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 = 0.000003978 at pt 19 Maximum DWI gradient std dev = 0.001913987 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 = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 3.18550 # 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 -0.932617 1.309366 0.130983 2 6 0 -0.932704 -1.309367 0.130688 3 1 0 -0.916041 -2.401451 0.161143 4 1 0 -0.915931 2.401443 0.161712 5 6 0 -2.108207 -0.776452 -0.721538 6 1 0 -1.995681 -1.163067 -1.741913 7 1 0 -3.061878 -1.165276 -0.349173 8 6 0 -2.108027 0.776706 -0.721528 9 1 0 -1.995109 1.163297 -1.741871 10 1 0 -3.061722 1.165752 -0.349459 11 6 0 0.534646 -0.765467 -0.752226 12 6 0 2.525790 -0.000086 0.182832 13 6 0 0.534695 0.765657 -0.752024 14 1 0 0.480422 -1.228385 -1.745529 15 1 0 2.802260 -0.000218 1.245551 16 1 0 3.437045 -0.000051 -0.438206 17 1 0 0.480473 1.228833 -1.745207 18 8 0 1.744681 -1.145680 -0.105201 19 8 0 1.744775 1.145637 -0.104947 20 6 0 -0.833123 0.672585 1.468874 21 1 0 -0.594426 1.260266 2.350785 22 6 0 -0.833127 -0.672912 1.468721 23 1 0 -0.594430 -1.260800 2.350494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.618733 0.000000 3 H 3.710977 1.092636 0.000000 4 H 1.092636 3.710977 4.802894 0.000000 5 C 2.541543 1.546639 2.200228 3.507231 0.000000 6 H 3.278836 2.158230 2.514128 4.182747 1.096949 7 H 3.299720 2.187329 2.528472 4.193754 1.095139 8 C 1.546638 2.541526 3.507224 2.200222 1.553158 9 H 2.158195 3.278604 4.182496 2.514211 2.194652 10 H 2.187358 3.299920 4.193996 2.528368 2.195403 11 C 2.690326 1.796797 2.369637 3.601219 2.643053 12 C 3.698369 3.698394 4.196812 4.196812 4.784826 13 C 1.796755 2.690384 3.601261 2.369605 3.060059 14 H 3.458057 2.350250 2.638483 4.331630 2.820248 15 H 4.111762 4.111782 4.557151 4.557152 5.346463 16 H 4.597010 4.597027 5.007525 5.007542 5.606505 17 H 2.350191 3.458108 4.331673 2.638427 3.430792 18 O 3.640187 2.692737 2.954208 4.442092 3.919304 19 O 2.692750 3.640256 4.442137 2.954237 4.349722 20 C 1.485039 2.393490 3.341667 2.168981 2.919495 21 H 2.245953 3.412665 4.278568 2.489516 3.984837 22 C 2.393505 1.485033 2.168982 3.341674 2.536490 23 H 3.412676 2.245959 2.489534 4.278569 3.458828 6 7 8 9 10 6 H 0.000000 7 H 1.753997 0.000000 8 C 2.194658 2.195398 0.000000 9 H 2.326363 2.915451 1.096951 0.000000 10 H 2.915265 2.331028 1.095138 1.753989 0.000000 11 C 2.745927 3.641055 3.059895 3.331544 4.101913 12 C 5.049838 5.732603 4.784719 5.049403 5.732609 13 C 3.332065 4.101967 2.642921 2.745510 3.640927 14 H 2.476967 3.808108 3.430603 3.442152 4.497521 15 H 5.770389 6.187780 5.346394 5.770026 6.187878 16 H 5.706730 6.603157 5.606376 5.706244 6.603101 17 H 3.442751 4.497657 2.820048 2.476452 3.807786 18 O 4.082822 4.812787 4.349573 4.689999 5.338904 19 O 4.690499 5.338903 3.919231 4.082471 4.812755 20 C 3.876894 3.413265 2.536549 3.449622 2.918253 21 H 4.958451 4.388776 3.458891 4.326794 3.658935 22 C 3.449631 2.917961 2.919581 3.876824 3.413664 23 H 4.326760 3.658638 3.984938 4.958387 4.389241 11 12 13 14 15 11 C 0.000000 12 C 2.329120 0.000000 13 C 1.531124 2.329115 0.000000 14 H 1.097216 3.067707 2.228497 0.000000 15 H 3.117498 1.098093 3.117486 3.980689 0.000000 16 H 3.018012 1.102757 3.018017 3.458253 1.799441 17 H 2.228493 3.067718 1.097217 2.457218 3.980690 18 O 1.423864 1.416150 2.352797 2.072647 2.062786 19 O 2.352808 1.416150 1.423864 3.150568 2.062790 20 C 2.978603 3.659056 2.609977 3.958721 3.703856 21 H 3.873897 4.003031 3.338709 4.912074 3.787854 22 C 2.609976 3.659034 2.978612 3.516442 3.703831 23 H 3.338718 4.002991 3.873896 4.234827 3.787806 16 17 18 19 20 16 H 0.000000 17 H 3.458284 0.000000 18 O 2.070617 3.150580 0.000000 19 O 2.070613 2.072640 2.291317 0.000000 20 C 4.724799 3.516428 3.525461 3.057164 0.000000 21 H 5.061583 4.234802 4.158349 3.393467 1.086330 22 C 4.724773 3.958726 3.057096 3.525497 1.345497 23 H 5.061534 4.912073 3.393395 4.158366 2.138272 21 22 23 21 H 0.000000 22 C 2.138269 0.000000 23 H 2.521067 1.086330 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): 2.0188340 1.0549326 0.9709998 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.3076074111 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.06D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000311 0.000000 0.000196 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.569555699 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 9.21D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.07D-02 2.20D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.31D-05 1.21D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.86D-07 7.63D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.39D-10 2.61D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.68D-13 5.78D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.05D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035680340 -0.008734876 -0.021042231 2 6 0.035681316 0.008740494 -0.021041205 3 1 0.001838422 0.000693980 -0.001176326 4 1 0.001838281 -0.000693634 -0.001176616 5 6 0.005589651 0.000353893 -0.000213405 6 1 -0.001162597 0.000074484 -0.000192421 7 1 0.001536135 -0.000472310 0.001965004 8 6 0.005582885 -0.000353947 -0.000210624 9 1 -0.001164103 -0.000073964 -0.000192679 10 1 0.001535067 0.000471321 0.001966322 11 6 -0.029323302 -0.008163365 0.022421560 12 6 -0.008078999 0.000000345 -0.002636135 13 6 -0.029322276 0.008156926 0.022422518 14 1 -0.000819624 0.001334648 0.000816738 15 1 -0.000376934 -0.000000021 -0.000241750 16 1 -0.000739165 0.000000085 -0.000308582 17 1 -0.000819404 -0.001335088 0.000816236 18 8 -0.008937021 -0.001694260 -0.000475136 19 8 -0.008938766 0.001692714 -0.000473614 20 6 0.003537001 -0.002053793 -0.000924111 21 1 -0.003335746 0.000400873 0.000409668 22 6 0.003535161 0.002056217 -0.000922973 23 1 -0.003336320 -0.000400723 0.000409762 ------------------------------------------------------------------- Cartesian Forces: Max 0.035681316 RMS 0.009952807 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 = 0.000004144 at pt 19 Maximum DWI gradient std dev = 0.001903424 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 = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 3.45094 # 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 -0.915755 1.305303 0.121250 2 6 0 -0.915842 -1.305301 0.120955 3 1 0 -0.905210 -2.397663 0.154407 4 1 0 -0.905101 2.397656 0.154974 5 6 0 -2.105285 -0.776286 -0.721605 6 1 0 -2.002190 -1.162759 -1.742997 7 1 0 -3.052958 -1.167922 -0.337808 8 6 0 -2.105109 0.776539 -0.721593 9 1 0 -2.001627 1.162992 -1.742956 10 1 0 -3.052808 1.168393 -0.338087 11 6 0 0.520918 -0.769061 -0.741755 12 6 0 2.521761 -0.000085 0.181549 13 6 0 0.520968 0.769247 -0.741553 14 1 0 0.475168 -1.221133 -1.740984 15 1 0 2.800020 -0.000218 1.244113 16 1 0 3.432584 -0.000050 -0.440085 17 1 0 0.475220 1.221579 -1.740665 18 8 0 1.741272 -1.146312 -0.105309 19 8 0 1.741365 1.146268 -0.105054 20 6 0 -0.831407 0.671664 1.468245 21 1 0 -0.613477 1.262814 2.353190 22 6 0 -0.831412 -0.671990 1.468093 23 1 0 -0.613484 -1.263347 2.352900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.610604 0.000000 3 H 3.703129 1.092925 0.000000 4 H 1.092926 3.703129 4.795319 0.000000 5 C 2.541338 1.550658 2.199191 3.504674 0.000000 6 H 3.278275 2.162126 2.515650 4.181203 1.096920 7 H 3.300790 2.190115 2.523363 4.191596 1.094880 8 C 1.550658 2.541319 3.504667 2.199184 1.552824 9 H 2.162090 3.278044 4.180955 2.515731 2.194243 10 H 2.190144 3.300986 4.191835 2.523260 2.196966 11 C 2.666795 1.759574 2.342924 3.586886 2.626291 12 C 3.677525 3.677550 4.182493 4.182494 4.777838 13 C 1.759534 2.666851 3.586928 2.342893 3.047340 14 H 3.432996 2.325685 2.623389 4.312243 2.809940 15 H 4.095386 4.095406 4.545759 4.545761 5.341193 16 H 4.574615 4.574632 4.991836 4.991854 5.599089 17 H 2.325629 3.433046 4.312284 2.623336 3.418911 18 O 3.622366 2.671465 2.938911 4.430660 3.913150 19 O 2.671478 3.622433 4.430703 2.938940 4.344315 20 C 1.490976 2.393890 3.339519 2.170060 2.918007 21 H 2.252717 3.416067 4.280053 2.490997 3.979671 22 C 2.393906 1.490970 2.170061 3.339526 2.535430 23 H 3.416079 2.252722 2.491014 4.280054 3.451851 6 7 8 9 10 6 H 0.000000 7 H 1.754622 0.000000 8 C 2.194250 2.196961 0.000000 9 H 2.325752 2.917688 1.096922 0.000000 10 H 2.917506 2.336315 1.094879 1.754614 0.000000 11 C 2.742911 3.618682 3.047180 3.331436 4.085119 12 C 5.051913 5.719359 4.777734 5.051486 5.719369 13 C 3.331947 4.085167 2.626163 2.742504 3.618561 14 H 2.478047 3.797290 3.418725 3.437815 4.486042 15 H 5.773694 6.174411 5.341127 5.773340 6.174512 16 H 5.708436 6.590649 5.598963 5.707959 6.590598 17 H 3.438406 4.486175 2.809745 2.477541 3.796978 18 O 4.086050 4.799913 4.344170 4.692981 5.328719 19 O 4.693471 5.328714 3.913079 4.085706 4.799885 20 C 3.879164 3.403115 2.535490 3.452917 2.905890 21 H 4.958899 4.370471 3.451916 4.326123 3.633486 22 C 3.452923 2.905597 2.918093 3.879098 3.403512 23 H 4.326083 3.633187 3.979772 4.958841 4.370935 11 12 13 14 15 11 C 0.000000 12 C 2.333921 0.000000 13 C 1.538309 2.333916 0.000000 14 H 1.097688 3.061965 2.227684 0.000000 15 H 3.119150 1.098394 3.119138 3.975722 0.000000 16 H 3.026580 1.102736 3.026584 3.453939 1.799072 17 H 2.227679 3.061976 1.097689 2.442712 3.975723 18 O 1.427111 1.416081 2.358668 2.069794 2.062866 19 O 2.358679 1.416081 1.427110 3.143901 2.062870 20 C 2.964553 3.653843 2.592614 3.948287 3.699854 21 H 3.872216 4.017544 3.332868 4.910947 3.804900 22 C 2.592614 3.653822 2.964562 3.508116 3.699829 23 H 3.332878 4.017506 3.872217 4.236370 3.804854 16 17 18 19 20 16 H 0.000000 17 H 3.453967 0.000000 18 O 2.070393 3.143912 0.000000 19 O 2.070390 2.069786 2.292580 0.000000 20 C 4.719592 3.508103 3.521333 3.052815 0.000000 21 H 5.076202 4.236344 4.170486 3.406146 1.086315 22 C 4.719566 3.948292 3.052749 3.521368 1.343653 23 H 5.076155 4.910948 3.406078 4.170504 2.138778 21 22 23 21 H 0.000000 22 C 2.138775 0.000000 23 H 2.526162 1.086315 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): 2.0242418 1.0608963 0.9753963 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 659.3941195156 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.05D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000330 0.000000 0.000201 Rot= 1.000000 0.000000 -0.000008 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.575966461 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 9.20D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.02D-02 2.30D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.89D-05 1.24D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.71D-07 7.77D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.14D-10 2.65D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.48D-13 5.97D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.95D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033717307 -0.007928746 -0.018965999 2 6 0.033719034 0.007934088 -0.018965375 3 1 0.001914666 0.000642448 -0.001160282 4 1 0.001914510 -0.000642090 -0.001160536 5 6 0.006435959 0.000309252 -0.000078894 6 1 -0.001099861 0.000041868 -0.000153070 7 1 0.001610313 -0.000428938 0.001955099 8 6 0.006429114 -0.000309255 -0.000075933 9 1 -0.001101388 -0.000041302 -0.000153282 10 1 0.001609247 0.000427927 0.001956456 11 6 -0.027140919 -0.006618014 0.020578780 12 6 -0.008565835 0.000000333 -0.002657480 13 6 -0.027139440 0.006611690 0.020578817 14 1 -0.000997656 0.001223312 0.000847678 15 1 -0.000399927 -0.000000014 -0.000256893 16 1 -0.000803157 0.000000090 -0.000346008 17 1 -0.000997377 -0.001223780 0.000847171 18 8 -0.009833822 -0.001782603 -0.000117179 19 8 -0.009835590 0.001780950 -0.000115604 20 6 0.003587474 -0.001590688 -0.001557795 21 1 -0.003303894 0.000393995 0.000278541 22 6 0.003585675 0.001593282 -0.001556820 23 1 -0.003304431 -0.000393804 0.000278607 ------------------------------------------------------------------- Cartesian Forces: Max 0.033719034 RMS 0.009310893 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 = 0.000004361 at pt 19 Maximum DWI gradient std dev = 0.002021191 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 = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 3.71637 # 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 -0.898824 1.301412 0.111961 2 6 0 -0.898910 -1.301408 0.111666 3 1 0 -0.893223 -2.393969 0.147365 4 1 0 -0.893115 2.393965 0.147931 5 6 0 -2.101713 -0.776133 -0.721593 6 1 0 -2.008702 -1.162649 -1.743901 7 1 0 -3.043019 -1.170443 -0.325762 8 6 0 -2.101540 0.776387 -0.721580 9 1 0 -2.008149 1.162886 -1.743861 10 1 0 -3.042876 1.170908 -0.326032 11 6 0 0.507446 -0.772102 -0.731581 12 6 0 2.517193 -0.000085 0.180164 13 6 0 0.507497 0.772285 -0.731379 14 1 0 0.468632 -1.214006 -1.736032 15 1 0 2.797474 -0.000218 1.242478 16 1 0 3.427408 -0.000050 -0.442336 17 1 0 0.468686 1.214449 -1.735717 18 8 0 1.737270 -1.147013 -0.105282 19 8 0 1.737362 1.146969 -0.105026 20 6 0 -0.829546 0.670900 1.467252 21 1 0 -0.633624 1.265495 2.355009 22 6 0 -0.829552 -0.671225 1.467100 23 1 0 -0.633634 -1.266027 2.354720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.602821 0.000000 3 H 3.695556 1.093159 0.000000 4 H 1.093159 3.695555 4.787934 0.000000 5 C 2.541250 1.554661 2.198393 3.502329 0.000000 6 H 3.278361 2.166570 2.517406 4.180080 1.096886 7 H 3.301400 2.192191 2.518430 4.189449 1.094632 8 C 1.554660 2.541230 3.502321 2.198386 1.552520 9 H 2.166533 3.278130 4.179835 2.517486 2.193988 10 H 2.192219 3.301593 4.189685 2.518329 2.198460 11 C 2.643600 1.723099 2.316220 3.571987 2.609182 12 C 3.656190 3.656213 4.166856 4.166859 4.769665 13 C 1.723061 2.643654 3.572026 2.316192 3.034085 14 H 3.407689 2.300391 2.606559 4.291984 2.797766 15 H 4.078595 4.078613 4.533272 4.533276 5.334946 16 H 4.551630 4.551645 4.974580 4.974599 5.590301 17 H 2.300339 3.407738 4.292024 2.606509 3.405557 18 O 3.604299 2.649594 2.922023 4.418321 3.905788 19 O 2.649607 3.604363 4.418362 2.922053 4.337853 20 C 1.496382 2.394248 3.337601 2.171083 2.916051 21 H 2.258957 3.419350 4.281678 2.492383 3.973539 22 C 2.394264 1.496376 2.171083 3.337609 2.533727 23 H 3.419362 2.258962 2.492399 4.281680 3.443682 6 7 8 9 10 6 H 0.000000 7 H 1.755274 0.000000 8 C 2.193996 2.198454 0.000000 9 H 2.325535 2.919997 1.096888 0.000000 10 H 2.919821 2.341351 1.094631 1.755267 0.000000 11 C 2.740132 3.595715 3.033930 3.331232 4.067498 12 C 5.053445 5.704529 4.769565 5.053028 5.704544 13 C 3.331731 4.067540 2.609059 2.739739 3.595602 14 H 2.477879 3.784502 3.405373 3.432801 4.472874 15 H 5.776594 6.159558 5.334883 5.776248 6.159663 16 H 5.709379 6.576460 5.590179 5.708911 6.576415 17 H 3.433382 4.473003 2.797577 2.477385 3.784200 18 O 4.088719 4.785428 4.337713 4.695608 5.317074 19 O 4.696088 5.317064 3.905719 4.088384 4.785404 20 C 3.881213 3.391888 2.533788 3.455778 2.892180 21 H 4.958608 4.350347 3.443749 4.324418 3.605749 22 C 3.455781 2.891887 2.916136 3.881150 3.392282 23 H 4.324372 3.605448 3.973641 4.958556 4.350808 11 12 13 14 15 11 C 0.000000 12 C 2.338027 0.000000 13 C 1.544387 2.338021 0.000000 14 H 1.098048 3.056471 2.226250 0.000000 15 H 3.120407 1.098667 3.120395 3.970933 0.000000 16 H 3.034123 1.102722 3.034126 3.449883 1.798725 17 H 2.226247 3.056480 1.098048 2.428455 3.970933 18 O 1.430131 1.416052 2.363904 2.067190 2.062917 19 O 2.363915 1.416052 1.430130 3.137524 2.062921 20 C 2.950368 3.647942 2.575255 3.936898 3.695430 21 H 3.870514 4.032282 3.327342 4.909126 3.822589 22 C 2.575255 3.647922 2.950378 3.498564 3.695405 23 H 3.327353 4.032247 3.870516 4.236974 3.822546 16 17 18 19 20 16 H 0.000000 17 H 3.449909 0.000000 18 O 2.070192 3.137534 0.000000 19 O 2.070189 2.067182 2.293982 0.000000 20 C 4.713635 3.498551 3.516563 3.047576 0.000000 21 H 5.091043 4.236948 4.182626 3.418684 1.086297 22 C 4.713611 3.936905 3.047512 3.516597 1.342125 23 H 5.090999 4.909128 3.418619 4.182645 2.139548 21 22 23 21 H 0.000000 22 C 2.139545 0.000000 23 H 2.531522 1.086297 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): 2.0297886 1.0673330 0.9801287 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.5834609295 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000346 0.000000 0.000203 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.581904437 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 9.24D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 9.88D-03 2.36D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.51D-05 1.28D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.57D-07 7.28D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.92D-10 2.48D-06. 59 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.39D-13 5.95D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.83D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030797067 -0.006832916 -0.016388731 2 6 0.030799525 0.006837882 -0.016388502 3 1 0.001931995 0.000563708 -0.001102401 4 1 0.001931823 -0.000563348 -0.001102611 5 6 0.007175156 0.000243150 0.000108401 6 1 -0.000997578 0.000005356 -0.000102340 7 1 0.001640466 -0.000362483 0.001889675 8 6 0.007168247 -0.000243097 0.000111570 9 1 -0.000999118 -0.000004744 -0.000102482 10 1 0.001639420 0.000361456 0.001891060 11 6 -0.024152592 -0.004951300 0.018115467 12 6 -0.008908947 0.000000295 -0.002638228 13 6 -0.024150732 0.004945260 0.018114609 14 1 -0.001095095 0.001103405 0.000816611 15 1 -0.000417387 -0.000000008 -0.000268768 16 1 -0.000855513 0.000000092 -0.000379027 17 1 -0.001094768 -0.001103890 0.000816102 18 8 -0.010569253 -0.001786642 0.000256996 19 8 -0.010571016 0.001784862 0.000258601 20 6 0.003567327 -0.001171024 -0.002095857 21 1 -0.003202077 0.000366387 0.000142431 22 6 0.003565619 0.001173756 -0.002095049 23 1 -0.003202568 -0.000366159 0.000142472 ------------------------------------------------------------------- Cartesian Forces: Max 0.030799525 RMS 0.008434995 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 = 0.000004591 at pt 19 Maximum DWI gradient std dev = 0.002309159 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 = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 3.98179 # 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 -0.881883 1.297785 0.103215 2 6 0 -0.881966 -1.297777 0.102920 3 1 0 -0.879953 -2.390474 0.140064 4 1 0 -0.879846 2.390472 0.140629 5 6 0 -2.097333 -0.776008 -0.721451 6 1 0 -2.015117 -1.162793 -1.744541 7 1 0 -3.031919 -1.172727 -0.312965 8 6 0 -2.097164 0.776261 -0.721436 9 1 0 -2.014574 1.163034 -1.744502 10 1 0 -3.031783 1.173185 -0.313225 11 6 0 0.494363 -0.774513 -0.721832 12 6 0 2.511941 -0.000085 0.178640 13 6 0 0.494415 0.774693 -0.721630 14 1 0 0.460963 -1.206892 -1.730897 15 1 0 2.794536 -0.000218 1.240584 16 1 0 3.421316 -0.000049 -0.445064 17 1 0 0.461019 1.207331 -1.730585 18 8 0 1.732522 -1.147777 -0.105083 19 8 0 1.732614 1.147732 -0.104827 20 6 0 -0.827505 0.670277 1.465859 21 1 0 -0.655153 1.268274 2.356192 22 6 0 -0.827511 -0.670599 1.465707 23 1 0 -0.655167 -1.268804 2.355902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.595562 0.000000 3 H 3.688443 1.093329 0.000000 4 H 1.093329 3.688442 4.780945 0.000000 5 C 2.541261 1.558508 2.197891 3.500292 0.000000 6 H 3.279156 2.171489 2.519432 4.179521 1.096848 7 H 3.301407 2.193375 2.513782 4.187308 1.094394 8 C 1.558508 2.541241 3.500285 2.197885 1.552268 9 H 2.171453 3.278927 4.179279 2.519510 2.193938 10 H 2.193403 3.301597 4.187542 2.513683 2.199817 11 C 2.620910 1.687692 2.289746 3.556602 2.591696 12 C 3.634308 3.634329 4.149746 4.149750 4.760003 13 C 1.687658 2.620962 3.556639 2.289722 3.020236 14 H 3.382396 2.274776 2.588323 4.270996 2.783796 15 H 4.061340 4.061356 4.519550 4.519556 5.327459 16 H 4.527968 4.527982 4.955544 4.955564 5.579784 17 H 2.274728 3.382443 4.271034 2.588277 3.390745 18 O 3.585983 2.627036 2.903346 4.405002 3.896911 19 O 2.627049 3.586043 4.405040 2.903377 4.330068 20 C 1.501174 2.394536 3.335967 2.172106 2.913508 21 H 2.264549 3.422469 4.283479 2.493699 3.966214 22 C 2.394552 1.501168 2.172107 3.335975 2.531249 23 H 3.422482 2.264554 2.493714 4.283482 3.434064 6 7 8 9 10 6 H 0.000000 7 H 1.755960 0.000000 8 C 2.193947 2.199811 0.000000 9 H 2.325827 2.922340 1.096849 0.000000 10 H 2.922168 2.345912 1.094393 1.755953 0.000000 11 C 2.737551 3.572171 3.020085 3.330872 4.048974 12 C 5.054183 5.687807 4.759906 5.053777 5.687826 13 C 3.331358 4.049010 2.591580 2.737170 3.572067 14 H 2.476510 3.769870 3.390564 3.427100 4.458008 15 H 5.778868 6.142953 5.327399 5.778533 6.143061 16 H 5.709239 6.560249 5.579665 5.708783 6.560209 17 H 3.427672 4.458132 2.783614 2.476029 3.769581 18 O 4.090580 4.769039 4.329932 4.697688 5.303658 19 O 4.698156 5.303642 3.896845 4.090255 4.769020 20 C 3.882941 3.379396 2.531310 3.458087 2.876960 21 H 4.957378 4.328036 3.434133 4.321434 3.575360 22 C 3.458086 2.876668 2.913593 3.882882 3.379786 23 H 4.321382 3.575057 3.966316 4.957332 4.328493 11 12 13 14 15 11 C 0.000000 12 C 2.341199 0.000000 13 C 1.549206 2.341192 0.000000 14 H 1.098308 3.051103 2.224054 0.000000 15 H 3.121123 1.098902 3.121111 3.966274 0.000000 16 H 3.040304 1.102710 3.040307 3.445798 1.798405 17 H 2.224051 3.051110 1.098308 2.414224 3.966273 18 O 1.432740 1.416047 2.368318 2.064856 2.062907 19 O 2.368330 1.416047 1.432739 3.131366 2.062911 20 C 2.936110 3.641183 2.558023 3.924686 3.690460 21 H 3.868927 4.047339 3.322367 4.906777 3.841095 22 C 2.558022 3.641164 2.936120 3.487987 3.690436 23 H 3.322377 4.047307 3.868931 4.236922 3.841054 16 17 18 19 20 16 H 0.000000 17 H 3.445822 0.000000 18 O 2.069997 3.131375 0.000000 19 O 2.069994 2.064847 2.295509 0.000000 20 C 4.706744 3.487976 3.510971 3.041254 0.000000 21 H 5.106200 4.236897 4.194779 3.431119 1.086277 22 C 4.706720 3.924693 3.041192 3.511004 1.340876 23 H 5.106159 4.906781 3.431057 4.194798 2.140540 21 22 23 21 H 0.000000 22 C 2.140537 0.000000 23 H 2.537078 1.086277 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): 2.0354584 1.0743496 0.9852800 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 661.8914909187 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000360 0.000000 0.000201 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.587215684 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 9.15D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 9.57D-03 2.39D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.18D-05 1.31D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.44D-07 6.48D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.87D-10 2.19D-06. 58 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.45D-13 5.76D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.98D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026915000 -0.005458442 -0.013371382 2 6 0.026918041 0.005462906 -0.013371457 3 1 0.001876202 0.000458450 -0.000997000 4 1 0.001876015 -0.000458100 -0.000997164 5 6 0.007736810 0.000153994 0.000356469 6 1 -0.000851932 -0.000032156 -0.000041372 7 1 0.001613212 -0.000273486 0.001758707 8 6 0.007729865 -0.000153884 0.000359874 9 1 -0.000853476 0.000032810 -0.000041419 10 1 0.001612206 0.000272451 0.001760105 11 6 -0.020372353 -0.003240111 0.015033289 12 6 -0.009053885 0.000000228 -0.002572784 13 6 -0.020370298 0.003234568 0.015031668 14 1 -0.001100959 0.000973087 0.000721822 15 1 -0.000425706 -0.000000003 -0.000276404 16 1 -0.000890703 0.000000090 -0.000405818 17 1 -0.001100603 -0.000973576 0.000721318 18 8 -0.011063827 -0.001690344 0.000644941 19 8 -0.011065556 0.001688422 0.000646546 20 6 0.003457119 -0.000798953 -0.002488564 21 1 -0.003020151 0.000314276 0.000008265 22 6 0.003455566 0.000801785 -0.002487925 23 1 -0.003020585 -0.000314013 0.000008286 ------------------------------------------------------------------- Cartesian Forces: Max 0.026918041 RMS 0.007336671 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 = 0.000004762 at pt 19 Maximum DWI gradient std dev = 0.002849544 at pt 36 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 = 0.26538 NET REACTION COORDINATE UP TO THIS POINT = 4.24717 # 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 -0.865031 1.294562 0.095166 2 6 0 -0.865112 -1.294552 0.094871 3 1 0 -0.865246 -2.387331 0.132601 4 1 0 -0.865141 2.387331 0.133165 5 6 0 -2.091911 -0.775928 -0.721093 6 1 0 -2.021238 -1.163265 -1.744789 7 1 0 -3.019488 -1.174601 -0.299357 8 6 0 -2.091747 0.776181 -0.721075 9 1 0 -2.020708 1.163512 -1.744750 10 1 0 -3.019360 1.175051 -0.299606 11 6 0 0.481886 -0.776187 -0.712742 12 6 0 2.505790 -0.000085 0.176922 13 6 0 0.481940 0.776363 -0.712542 14 1 0 0.452353 -1.199680 -1.725880 15 1 0 2.791090 -0.000218 1.238333 16 1 0 3.414005 -0.000049 -0.448443 17 1 0 0.452412 1.200115 -1.725572 18 8 0 1.726801 -1.148592 -0.104647 19 8 0 1.726892 1.148545 -0.104389 20 6 0 -0.825232 0.669779 1.464014 21 1 0 -0.678458 1.271083 2.356676 22 6 0 -0.825239 -0.670100 1.463863 23 1 0 -0.678475 -1.271612 2.356386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589114 0.000000 3 H 3.682083 1.093430 0.000000 4 H 1.093430 3.682083 4.774662 0.000000 5 C 2.541346 1.561987 2.197753 3.498704 0.000000 6 H 3.280726 2.176744 2.521755 4.179714 1.096804 7 H 3.300622 2.193431 2.509594 4.185171 1.094167 8 C 1.561986 2.541326 3.498696 2.197748 1.552108 9 H 2.176707 3.280501 4.179477 2.521831 2.194168 10 H 2.193459 3.300808 4.185400 2.509498 2.200938 11 C 2.599019 1.653888 2.263880 3.540888 2.573810 12 C 3.611818 3.611836 4.130955 4.130962 4.748391 13 C 1.653860 2.599068 3.540922 2.263861 3.005725 14 H 3.357521 2.249411 2.569150 4.249528 2.768111 15 H 4.043576 4.043590 4.504414 4.504422 5.318343 16 H 4.503518 4.503529 4.934442 4.934465 5.566995 17 H 2.249369 3.357566 4.249564 2.569111 3.374508 18 O 3.567424 2.603675 2.882615 4.390611 3.886057 19 O 2.603691 3.567480 4.390645 2.882647 4.320552 20 C 1.505219 2.394732 3.334694 2.173187 2.910195 21 H 2.269314 3.425359 4.285486 2.494967 3.957368 22 C 2.394747 1.505214 2.173187 3.334702 2.527783 23 H 3.425371 2.269319 2.494981 4.285490 3.422627 6 7 8 9 10 6 H 0.000000 7 H 1.756675 0.000000 8 C 2.194177 2.200932 0.000000 9 H 2.326778 2.924637 1.096806 0.000000 10 H 2.924470 2.349652 1.094167 1.756668 0.000000 11 C 2.735065 3.548133 3.005578 3.330233 4.029483 12 C 5.053706 5.668777 4.748298 5.053312 5.668802 13 C 3.330704 4.029514 2.573701 2.734700 3.548038 14 H 2.473931 3.753569 3.374330 3.420681 4.441441 15 H 5.780156 6.124255 5.318287 5.779832 6.124366 16 H 5.707491 6.541532 5.566881 5.707048 6.541499 17 H 3.421240 4.441561 2.767938 2.473465 3.753294 18 O 4.091220 4.750353 4.320421 4.698892 5.288040 19 O 4.699346 5.288019 3.885995 4.090906 4.750339 20 C 3.884186 3.365409 2.527845 3.459640 2.860045 21 H 4.954909 4.303057 3.422698 4.316816 3.541875 22 C 3.459635 2.859754 2.910279 3.884132 3.365794 23 H 4.316757 3.541571 3.957469 4.954870 4.303510 11 12 13 14 15 11 C 0.000000 12 C 2.343080 0.000000 13 C 1.552549 2.343072 0.000000 14 H 1.098484 3.045700 2.220917 0.000000 15 H 3.121097 1.099086 3.121085 3.961687 0.000000 16 H 3.044596 1.102695 3.044597 3.441271 1.798121 17 H 2.220914 3.045706 1.098484 2.399795 3.961686 18 O 1.434670 1.416041 2.371637 2.062820 2.062782 19 O 2.371650 1.416041 1.434669 3.125355 2.062785 20 C 2.921925 3.633323 2.541153 3.911845 3.684782 21 H 3.867692 4.062836 3.318338 4.904148 3.860656 22 C 2.541150 3.633304 2.921936 3.476660 3.684759 23 H 3.318348 4.062806 3.867697 4.236608 3.860617 16 17 18 19 20 16 H 0.000000 17 H 3.441291 0.000000 18 O 2.069784 3.125362 0.000000 19 O 2.069781 2.062811 2.297137 0.000000 20 C 4.698648 3.476650 3.504289 3.033553 0.000000 21 H 5.121789 4.236585 4.206923 3.443482 1.086256 22 C 4.698626 3.911853 3.033494 3.504320 1.339879 23 H 5.121751 4.904153 3.443424 4.206943 2.141697 21 22 23 21 H 0.000000 22 C 2.141693 0.000000 23 H 2.542695 1.086256 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): 2.0412072 1.0821009 0.9909698 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 663.3385096277 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.83D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000372 0.000000 0.000194 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.591757083 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.25D-01 9.41D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 9.32D-03 2.39D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.89D-05 1.33D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.34D-07 5.97D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.98D-10 2.01D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.52D-13 6.10D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.74D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022140876 -0.003855303 -0.010035140 2 6 0.022144189 0.003859112 -0.010035337 3 1 0.001732332 0.000330913 -0.000839940 4 1 0.001732141 -0.000330591 -0.000840063 5 6 0.008025523 0.000042473 0.000667209 6 1 -0.000660206 -0.000065820 0.000026874 7 1 0.001512389 -0.000165376 0.001550983 8 6 0.008018607 -0.000042313 0.000670872 9 1 -0.000661744 0.000066507 0.000026949 10 1 0.001511456 0.000164344 0.001552378 11 6 -0.015902279 -0.001607109 0.011384948 12 6 -0.008919691 0.000000129 -0.002452002 13 6 -0.015900346 0.001602318 0.011382822 14 1 -0.001007717 0.000826747 0.000566015 15 1 -0.000418942 0.000000000 -0.000278383 16 1 -0.000900598 0.000000085 -0.000423798 17 1 -0.001007362 -0.000827219 0.000565538 18 8 -0.011205922 -0.001478043 0.001045898 19 8 -0.011207594 0.001475968 0.001047465 20 6 0.003231477 -0.000476924 -0.002675862 21 1 -0.002743189 0.000233610 -0.000116023 22 6 0.003230151 0.000479808 -0.002675386 23 1 -0.002743549 -0.000233317 -0.000116016 ------------------------------------------------------------------- Cartesian Forces: Max 0.022144189 RMS 0.006053848 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 = 0.000004724 at pt 28 Maximum DWI gradient std dev = 0.003803082 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 4.51247 # 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 -0.848472 1.291977 0.088065 2 6 0 -0.848551 -1.291964 0.087770 3 1 0 -0.848972 -2.384785 0.125201 4 1 0 -0.848869 2.384789 0.125764 5 6 0 -2.085097 -0.775928 -0.720359 6 1 0 -2.026654 -1.164155 -1.744439 7 1 0 -3.005583 -1.175786 -0.284988 8 6 0 -2.084939 0.776182 -0.720338 9 1 0 -2.026138 1.164409 -1.744399 10 1 0 -3.005464 1.176225 -0.285223 11 6 0 0.470396 -0.776987 -0.704755 12 6 0 2.498432 -0.000085 0.174921 13 6 0 0.470451 0.777159 -0.704557 14 1 0 0.443134 -1.192315 -1.721457 15 1 0 2.787002 -0.000218 1.235564 16 1 0 3.405020 -0.000048 -0.452767 17 1 0 0.443197 1.192745 -1.721154 18 8 0 1.719764 -1.149426 -0.103843 19 8 0 1.719854 1.149379 -0.103585 20 6 0 -0.822665 0.669401 1.461658 21 1 0 -0.703985 1.273776 2.356395 22 6 0 -0.822674 -0.669719 1.461507 23 1 0 -0.704005 -1.274302 2.356106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.583942 0.000000 3 H 3.676950 1.093462 0.000000 4 H 1.093462 3.676950 4.769574 0.000000 5 C 2.541461 1.564740 2.198044 3.497758 0.000000 6 H 3.283103 2.182029 2.524366 4.180889 1.096757 7 H 3.298810 2.192084 2.506173 4.183040 1.093951 8 C 1.564740 2.541441 3.497751 2.198039 1.552110 9 H 2.181993 3.282884 4.180658 2.524440 2.194776 10 H 2.192112 3.298993 4.183264 2.506080 2.201663 11 C 2.578486 1.622627 2.239325 3.525202 2.555540 12 C 3.588696 3.588711 4.110278 4.110288 4.734152 13 C 1.622604 2.578531 3.525233 2.239310 2.990510 14 H 3.333815 2.225238 2.549838 4.228140 2.750914 15 H 4.025320 4.025331 4.487692 4.487703 5.307043 16 H 4.478172 4.478180 4.910954 4.910979 5.551124 17 H 2.225203 3.333857 4.228174 2.549805 3.357013 18 O 3.548678 2.579394 2.859542 4.375074 3.872539 19 O 2.579411 3.548729 4.375103 2.859577 4.308697 20 C 1.508319 2.394826 3.333895 2.174363 2.905840 21 H 2.273000 3.427913 4.287694 2.496208 3.946539 22 C 2.394841 1.508314 2.174363 3.333904 2.523000 23 H 3.427925 2.273005 2.496221 4.287698 3.408874 6 7 8 9 10 6 H 0.000000 7 H 1.757394 0.000000 8 C 2.194786 2.201657 0.000000 9 H 2.328564 2.926722 1.096758 0.000000 10 H 2.926561 2.352010 1.093951 1.757388 0.000000 11 C 2.732416 3.523872 2.990369 3.329048 4.009070 12 C 5.051277 5.646944 4.734064 5.050898 5.646974 13 C 3.329502 4.009095 2.555438 2.732067 3.523788 14 H 2.470055 3.735956 3.356839 3.413500 4.423300 15 H 5.779831 6.103121 5.306992 5.779521 6.103235 16 H 5.703213 6.519688 5.551015 5.702785 6.519662 17 H 3.414042 4.423415 2.750750 2.469608 3.735698 18 O 4.089917 4.728892 4.308572 4.698621 5.269662 19 O 4.699059 5.269635 3.872481 4.089616 4.728884 20 C 3.884658 3.349718 2.523062 3.460083 2.841315 21 H 4.950737 4.274881 3.408947 4.310054 3.504920 22 C 3.460075 2.841028 2.905923 3.884608 3.350096 23 H 4.309988 3.504617 3.946640 4.950706 4.275326 11 12 13 14 15 11 C 0.000000 12 C 2.343147 0.000000 13 C 1.554146 2.343139 0.000000 14 H 1.098601 3.040051 2.216678 0.000000 15 H 3.120076 1.099198 3.120064 3.957119 0.000000 16 H 3.046170 1.102675 3.046169 3.435672 1.797890 17 H 2.216676 3.040055 1.098601 2.385060 3.957116 18 O 1.435524 1.415987 2.373473 2.061140 2.062447 19 O 2.373486 1.415986 1.435522 3.119463 2.062450 20 C 2.908159 3.624030 2.525123 3.898776 3.678207 21 H 3.867227 4.078852 3.315925 4.901670 3.881536 22 C 2.525119 3.624011 2.908171 3.465059 3.678185 23 H 3.315933 4.078824 3.867234 4.236646 3.881499 16 17 18 19 20 16 H 0.000000 17 H 3.435688 0.000000 18 O 2.069518 3.119469 0.000000 19 O 2.069515 2.061131 2.298805 0.000000 20 C 4.688977 3.465052 3.496123 3.024032 0.000000 21 H 5.137893 4.236626 4.218915 3.455716 1.086237 22 C 4.688955 3.898786 3.023976 3.496152 1.339120 23 H 5.137857 4.901677 3.455662 4.218934 2.142918 21 22 23 21 H 0.000000 22 C 2.142915 0.000000 23 H 2.548079 1.086237 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): 2.0469180 1.0907982 0.9973634 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 664.9464595201 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.57D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000378 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.595418780 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.25D-01 9.64D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 9.12D-03 2.35D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.65D-05 1.35D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.26D-07 5.70D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.08D-10 1.91D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.58D-13 6.36D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.88D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.016714604 -0.002153415 -0.006624221 2 6 0.016717733 0.002156409 -0.006624293 3 1 0.001487745 0.000192415 -0.000632978 4 1 0.001487574 -0.000192145 -0.000633079 5 6 0.007903929 -0.000084013 0.001021578 6 1 -0.000425052 -0.000087488 0.000095196 7 1 0.001321029 -0.000048573 0.001258014 8 6 0.007897176 0.000084203 0.001025509 9 1 -0.000426573 0.000088188 0.000095421 10 1 0.001320219 0.000047567 0.001259391 11 6 -0.011036561 -0.000255099 0.007349087 12 6 -0.008386623 0.000000001 -0.002261980 13 6 -0.011035152 0.000251326 0.007346845 14 1 -0.000815655 0.000654995 0.000361385 15 1 -0.000387152 -0.000000003 -0.000272746 16 1 -0.000873266 0.000000076 -0.000429254 17 1 -0.000815337 -0.000655421 0.000360966 18 8 -0.010834455 -0.001140388 0.001457901 19 8 -0.010836058 0.001138172 0.001459389 20 6 0.002863096 -0.000209596 -0.002585409 21 1 -0.002351509 0.000122732 -0.000220834 22 6 0.002862071 0.000212469 -0.002585059 23 1 -0.002351782 -0.000122413 -0.000220829 ------------------------------------------------------------------- Cartesian Forces: Max 0.016717733 RMS 0.004675982 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 = 0.000004246 at pt 28 Maximum DWI gradient std dev = 0.005456477 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 = 0.26512 NET REACTION COORDINATE UP TO THIS POINT = 4.77758 # 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 -0.832631 1.290391 0.082291 2 6 0 -0.832707 -1.290376 0.081997 3 1 0 -0.831256 -2.383206 0.118376 4 1 0 -0.831155 2.383213 0.118938 5 6 0 -2.076450 -0.776068 -0.718977 6 1 0 -2.030493 -1.165502 -1.743182 7 1 0 -2.990298 -1.175866 -0.270294 8 6 0 -2.076299 0.776321 -0.718952 9 1 0 -2.029998 1.165766 -1.743139 10 1 0 -2.990189 1.176292 -0.270510 11 6 0 0.460512 -0.776828 -0.698710 12 6 0 2.489507 -0.000085 0.172509 13 6 0 0.460568 0.776997 -0.698515 14 1 0 0.434009 -1.185004 -1.718425 15 1 0 2.782234 -0.000219 1.232022 16 1 0 3.393744 -0.000047 -0.458526 17 1 0 0.434075 1.185429 -1.718127 18 8 0 1.710969 -1.150204 -0.102413 19 8 0 1.711057 1.150154 -0.102154 20 6 0 -0.819744 0.669138 1.458762 21 1 0 -0.731887 1.276040 2.355322 22 6 0 -0.819754 -0.669453 1.458611 23 1 0 -0.731910 -1.276562 2.355033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.580767 0.000000 3 H 3.673775 1.093437 0.000000 4 H 1.093437 3.673774 4.766419 0.000000 5 C 2.541529 1.566196 2.198764 3.497701 0.000000 6 H 3.286128 2.186678 2.527127 4.183214 1.096707 7 H 3.295795 2.189160 2.504036 4.180962 1.093743 8 C 1.566196 2.541511 3.497694 2.198760 1.552389 9 H 2.186644 3.285918 4.182992 2.527198 2.195855 10 H 2.189188 3.295974 4.181179 2.503948 2.201761 11 C 2.560386 1.595509 2.217373 3.510386 2.537042 12 C 3.565119 3.565130 4.087746 4.087759 4.716446 13 C 1.595492 2.560427 3.510413 2.217365 2.974708 14 H 3.312784 2.203903 2.531882 4.208172 2.732860 15 H 4.006845 4.006852 4.469468 4.469484 5.292934 16 H 4.451962 4.451966 4.884966 4.884993 5.531100 17 H 2.203876 3.312822 4.208202 2.531856 3.338938 18 O 3.529946 2.554201 2.834070 4.358488 3.855472 19 O 2.554220 3.529990 4.358512 2.834106 4.293717 20 C 1.510229 2.394858 3.333702 2.175618 2.900082 21 H 2.275308 3.429965 4.289974 2.497419 3.933232 22 C 2.394872 1.510226 2.175618 3.333710 2.516455 23 H 3.429978 2.275312 2.497431 4.289979 3.392318 6 7 8 9 10 6 H 0.000000 7 H 1.758048 0.000000 8 C 2.195864 2.201754 0.000000 9 H 2.331268 2.928256 1.096708 0.000000 10 H 2.928102 2.352158 1.093743 1.758042 0.000000 11 C 2.728936 3.500122 2.974574 3.326731 3.988154 12 C 5.045639 5.621992 4.716365 5.045279 5.622029 13 C 3.327163 3.988172 2.536949 2.728608 3.500050 14 H 2.464703 3.717935 3.338770 3.405592 4.404238 15 H 5.776856 6.079575 5.292888 5.776563 6.079692 16 H 5.694820 6.494149 5.530998 5.694412 6.494130 17 H 3.406113 4.404346 2.732709 2.464279 3.717696 18 O 4.085449 4.704333 4.293602 4.695799 5.248021 19 O 4.696215 5.247988 3.855419 4.085165 4.704333 20 C 3.883846 3.332413 2.516517 3.458832 2.821067 21 H 4.944213 4.243362 3.392393 4.300539 3.464805 22 C 3.458820 2.820785 2.900164 3.883803 3.332781 23 H 4.300467 3.464505 3.933332 4.944189 4.243795 11 12 13 14 15 11 C 0.000000 12 C 2.340764 0.000000 13 C 1.553825 2.340755 0.000000 14 H 1.098694 3.033931 2.211418 0.000000 15 H 3.117891 1.099207 3.117879 3.952596 0.000000 16 H 3.043835 1.102655 3.043832 3.428047 1.797747 17 H 2.211416 3.033933 1.098694 2.370433 3.952593 18 O 1.434790 1.415796 2.373382 2.059935 2.061745 19 O 2.373395 1.415795 1.434788 3.113864 2.061748 20 C 2.895610 3.612956 2.510911 3.886419 3.670654 21 H 3.868229 4.095186 3.316159 4.900150 3.903804 22 C 2.510906 3.612938 2.895623 3.454168 3.670632 23 H 3.316165 4.095160 3.868237 4.238020 3.903769 16 17 18 19 20 16 H 0.000000 17 H 3.428059 0.000000 18 O 2.069157 3.113867 0.000000 19 O 2.069154 2.059926 2.300358 0.000000 20 C 4.677316 3.454163 3.485940 3.012107 0.000000 21 H 5.154316 4.238002 4.230209 3.467422 1.086218 22 C 4.677295 3.886430 3.012055 3.485967 1.338591 23 H 5.154282 4.900158 3.467371 4.230225 2.144007 21 22 23 21 H 0.000000 22 C 2.144004 0.000000 23 H 2.552602 1.086218 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): 2.0522914 1.1006602 1.0046392 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 666.7218923131 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.27D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000364 0.000000 0.000146 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.598162880 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.25D-01 9.81D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 8.97D-03 2.30D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.46D-05 1.35D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.20D-07 5.95D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.15D-10 1.94D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.63D-13 6.56D-08. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.10D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011191950 -0.000620998 -0.003581881 2 6 0.011194430 0.000623090 -0.003581608 3 1 0.001144344 0.000066238 -0.000395393 4 1 0.001144226 -0.000066042 -0.000395502 5 6 0.007185386 -0.000199722 0.001342327 6 1 -0.000166935 -0.000085191 0.000147265 7 1 0.001031865 0.000051673 0.000888668 8 6 0.007179046 0.000199912 0.001346502 9 1 -0.000168423 0.000085872 0.000147660 10 1 0.001031250 -0.000052623 0.000890009 11 6 -0.006407343 0.000529453 0.003369814 12 6 -0.007300202 -0.000000140 -0.001987842 13 6 -0.006406769 -0.000532048 0.003367895 14 1 -0.000546555 0.000448853 0.000140326 15 1 -0.000315178 -0.000000012 -0.000257691 16 1 -0.000793548 0.000000066 -0.000417614 17 1 -0.000546317 -0.000449198 0.000140005 18 8 -0.009740592 -0.000695779 0.001866422 19 8 -0.009742127 0.000693474 0.001867799 20 6 0.002345385 -0.000009824 -0.002155460 21 1 -0.001829210 -0.000007991 -0.000293283 22 6 0.002344705 0.000012608 -0.002155158 23 1 -0.001829388 0.000008329 -0.000293261 ------------------------------------------------------------------- Cartesian Forces: Max 0.011194430 RMS 0.003362488 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 = 0.000003126 at pt 28 Maximum DWI gradient std dev = 0.008199325 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 = 0.26474 NET REACTION COORDINATE UP TO THIS POINT = 5.04232 # 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 -0.818253 1.290204 0.078231 2 6 0 -0.818325 -1.290186 0.077937 3 1 0 -0.813017 -2.382996 0.113037 4 1 0 -0.812917 2.383006 0.113595 5 6 0 -2.065736 -0.776414 -0.716596 6 1 0 -2.031228 -1.167075 -1.740731 7 1 0 -2.974468 -1.174498 -0.256632 8 6 0 -2.065595 0.776667 -0.716564 9 1 0 -2.030761 1.167352 -1.740680 10 1 0 -2.974371 1.174908 -0.256822 11 6 0 0.452988 -0.775940 -0.695934 12 6 0 2.478907 -0.000085 0.169525 13 6 0 0.453045 0.776105 -0.695741 14 1 0 0.426347 -1.178689 -1.717923 15 1 0 2.777302 -0.000219 1.227330 16 1 0 3.379650 -0.000046 -0.466496 17 1 0 0.426417 1.179109 -1.717630 18 8 0 1.700101 -1.150756 -0.099858 19 8 0 1.700187 1.150703 -0.099597 20 6 0 -0.816442 0.668980 1.455477 21 1 0 -0.760901 1.277357 2.353570 22 6 0 -0.816452 -0.669290 1.455328 23 1 0 -0.760926 -1.277873 2.353282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.580390 0.000000 3 H 3.673369 1.093387 0.000000 4 H 1.093387 3.673369 4.766002 0.000000 5 C 2.541431 1.565656 2.199705 3.498672 0.000000 6 H 3.289096 2.189485 2.529616 4.186392 1.096659 7 H 3.291832 2.185011 2.503795 4.179139 1.093541 8 C 1.565657 2.541416 3.498665 2.199702 1.553081 9 H 2.189454 3.288900 4.186185 2.529683 2.197316 10 H 2.185040 3.292003 4.179345 2.503715 2.201060 11 C 2.546436 1.574663 2.199962 3.498112 2.518809 12 C 3.541814 3.541819 4.064261 4.064279 4.694856 13 C 1.574652 2.546471 3.498135 2.199958 2.958886 14 H 3.297064 2.187865 2.517696 4.192363 2.715687 15 H 3.989190 3.989192 4.450805 4.450825 5.276016 16 H 4.425366 4.425366 4.857239 4.857269 5.506135 17 H 2.187844 3.297099 4.192390 2.517678 3.322193 18 O 3.511710 2.528541 2.807045 4.341462 3.834321 19 O 2.528561 3.511746 4.341479 2.807083 4.275119 20 C 1.510871 2.394984 3.334174 2.176820 2.892715 21 H 2.276098 3.431338 4.291956 2.498530 3.917459 22 C 2.394998 1.510867 2.176819 3.334182 2.507875 23 H 3.431350 2.276102 2.498541 4.291962 3.373150 6 7 8 9 10 6 H 0.000000 7 H 1.758495 0.000000 8 C 2.197324 2.201053 0.000000 9 H 2.334428 2.928694 1.096660 0.000000 10 H 2.928547 2.349406 1.093541 1.758491 0.000000 11 C 2.723218 3.478404 2.958762 3.322181 3.968049 12 C 5.035103 5.594654 4.694784 5.034769 5.594696 13 C 3.322584 3.968062 2.518726 2.722915 3.478343 14 H 2.457708 3.701477 3.322034 3.397324 4.386242 15 H 5.770000 6.055075 5.275976 5.769730 6.055194 16 H 5.680074 6.465153 5.506043 5.679693 6.465142 17 H 3.397813 4.386343 2.715551 2.457315 3.701261 18 O 4.076217 4.677257 4.275014 4.688843 5.223412 19 O 4.689230 5.223373 3.834275 4.075954 4.677264 20 C 3.881050 3.314636 2.507936 3.455195 2.800820 21 H 4.934803 4.210063 3.373224 4.288069 3.424047 22 C 3.455179 2.800549 2.892795 3.881014 3.314987 23 H 4.287993 3.423756 3.917557 4.934788 4.210477 11 12 13 14 15 11 C 0.000000 12 C 2.335662 0.000000 13 C 1.552044 2.335653 0.000000 14 H 1.098808 3.027304 2.206080 0.000000 15 H 3.114983 1.099086 3.114972 3.948455 0.000000 16 H 3.036446 1.102661 3.036442 3.417202 1.797740 17 H 2.206079 3.027304 1.098808 2.357798 3.948451 18 O 1.432160 1.415327 2.371290 2.059457 2.060468 19 O 2.371302 1.415326 1.432157 3.109295 2.060470 20 C 2.885795 3.600089 2.500162 3.876709 3.662632 21 H 3.871567 4.110750 3.320123 4.900896 3.926767 22 C 2.500156 3.600071 2.885807 3.445803 3.662610 23 H 3.320127 4.110724 3.871575 4.241953 3.926733 16 17 18 19 20 16 H 0.000000 17 H 3.417211 0.000000 18 O 2.068682 3.109297 0.000000 19 O 2.068679 2.059448 2.301459 0.000000 20 C 4.663557 3.445800 3.473254 2.997288 0.000000 21 H 5.169980 4.241939 4.239289 3.477215 1.086176 22 C 4.663536 3.876721 2.997240 3.473275 1.338270 23 H 5.169948 4.900905 3.477169 4.239302 2.144615 21 22 23 21 H 0.000000 22 C 2.144612 0.000000 23 H 2.555230 1.086176 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): 2.0567052 1.1116740 1.0128188 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 668.6067731691 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.97D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000295 0.000000 0.000073 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.600060603 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.24D-01 9.90D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 8.88D-03 2.35D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.33D-05 1.35D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.17D-07 6.13D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.18D-10 1.95D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.64D-13 6.71D-08. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.12D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006459564 0.000347088 -0.001484765 2 6 0.006461179 -0.000345784 -0.001484120 3 1 0.000746320 -0.000014292 -0.000180743 4 1 0.000746277 0.000014409 -0.000180888 5 6 0.005707709 -0.000249002 0.001442546 6 1 0.000053298 -0.000050975 0.000155093 7 1 0.000676476 0.000094166 0.000500043 8 6 0.005702146 0.000249153 0.001446871 9 1 0.000051875 0.000051595 0.000155648 10 1 0.000676117 -0.000095027 0.000501325 11 6 -0.002941630 0.000562135 0.000269383 12 6 -0.005564441 -0.000000248 -0.001639435 13 6 -0.002941810 -0.000563690 0.000268080 14 1 -0.000265326 0.000220370 -0.000034926 15 1 -0.000188950 -0.000000023 -0.000235338 16 1 -0.000653212 0.000000060 -0.000387044 17 1 -0.000265185 -0.000220615 -0.000035126 18 8 -0.007786635 -0.000234355 0.002211863 19 8 -0.007788111 0.000232074 0.002213119 20 6 0.001755337 0.000099096 -0.001437679 21 1 -0.001197934 -0.000116327 -0.000313314 22 6 0.001754965 -0.000096482 -0.001437335 23 1 -0.001198028 0.000116673 -0.000313258 ------------------------------------------------------------------- Cartesian Forces: Max 0.007788111 RMS 0.002275962 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 = 0.000001667 at pt 33 Maximum DWI gradient std dev = 0.012133385 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 = 0.26421 NET REACTION COORDINATE UP TO THIS POINT = 5.30653 # 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 -0.806089 1.291397 0.075729 2 6 0 -0.806157 -1.291376 0.075436 3 1 0 -0.796201 -2.384137 0.109879 4 1 0 -0.796101 2.384150 0.110433 5 6 0 -2.053670 -0.776953 -0.713159 6 1 0 -2.027515 -1.168087 -1.737324 7 1 0 -2.959877 -1.172130 -0.246196 8 6 0 -2.053542 0.777207 -0.713116 9 1 0 -2.027090 1.168383 -1.737258 10 1 0 -2.959791 1.172516 -0.246345 11 6 0 0.448011 -0.775117 -0.697489 12 6 0 2.467401 -0.000086 0.165703 13 6 0 0.448067 0.775279 -0.697299 14 1 0 0.421867 -1.175232 -1.720702 15 1 0 2.774344 -0.000220 1.220810 16 1 0 3.362740 -0.000044 -0.478071 17 1 0 0.421941 1.175646 -1.720413 18 8 0 1.687442 -1.150853 -0.095311 19 8 0 1.687526 1.150797 -0.095048 20 6 0 -0.812618 0.668889 1.452217 21 1 0 -0.786845 1.277419 2.351403 22 6 0 -0.812630 -0.669192 1.452068 23 1 0 -0.786872 -1.277928 2.351116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.582774 0.000000 3 H 3.675706 1.093349 0.000000 4 H 1.093349 3.675706 4.768287 0.000000 5 C 2.541039 1.562946 2.200377 3.500337 0.000000 6 H 3.290609 2.189296 2.531220 4.189149 1.096624 7 H 3.288071 2.180866 2.505444 4.178066 1.093358 8 C 1.562948 2.541027 3.500332 2.200376 1.554161 9 H 2.189269 3.290434 4.188963 2.531281 2.198595 10 H 2.180894 3.288228 4.178253 2.505374 2.199864 11 C 2.537935 1.561050 2.188345 3.490203 2.501731 12 C 3.520193 3.520194 4.042018 4.042039 4.670761 13 C 1.561043 2.537964 3.490221 2.188344 2.944208 14 H 3.289270 2.178910 2.509217 4.183981 2.702231 15 H 3.974794 3.974790 4.434638 4.434663 5.258638 16 H 4.399278 4.399274 4.829738 4.829769 5.476892 17 H 2.178894 3.289301 4.184005 2.509204 3.309963 18 O 3.494501 2.503386 2.780571 4.325108 3.810178 19 O 2.503407 3.494528 4.325118 2.780609 4.253801 20 C 1.510722 2.395455 3.335132 2.177792 2.884358 21 H 2.275799 3.432070 4.293194 2.499377 3.900876 22 C 2.395468 1.510718 2.177792 3.335140 2.498000 23 H 3.432082 2.275801 2.499385 4.293199 3.353436 6 7 8 9 10 6 H 0.000000 7 H 1.758630 0.000000 8 C 2.198602 2.199858 0.000000 9 H 2.336470 2.927689 1.096625 0.000000 10 H 2.927555 2.344647 1.093358 1.758627 0.000000 11 C 2.713653 3.460490 2.944099 3.314278 3.950939 12 C 5.018965 5.567648 4.670699 5.018669 5.567692 13 C 3.314638 3.950947 2.501659 2.713383 3.460441 14 H 2.449449 3.689224 3.309818 3.389720 4.372786 15 H 5.759542 6.033803 5.258607 5.759303 6.033917 16 H 5.657287 6.434519 5.476812 5.656946 6.434515 17 H 3.390163 4.372878 2.702113 2.449100 3.689037 18 O 4.061700 4.649817 4.253711 4.676815 5.197849 19 O 4.677159 5.197806 3.810140 4.061470 4.649830 20 C 3.876032 3.299193 2.498057 3.449230 2.783721 21 H 4.923155 4.179699 3.353507 4.274020 3.388362 22 C 3.449213 2.783473 2.884433 3.876003 3.299515 23 H 4.273945 3.388093 3.900968 4.923148 4.180079 11 12 13 14 15 11 C 0.000000 12 C 2.328886 0.000000 13 C 1.550396 2.328879 0.000000 14 H 1.098972 3.020547 2.202847 0.000000 15 H 3.113224 1.098847 3.113215 3.945541 0.000000 16 H 3.023992 1.102758 3.023988 3.402048 1.797889 17 H 2.202846 3.020545 1.098972 2.350878 3.945537 18 O 1.428281 1.414471 2.368211 2.060138 2.058516 19 O 2.368222 1.414471 1.428278 3.107258 2.058518 20 C 2.880204 3.586248 2.494206 3.871970 3.656167 21 H 3.877308 4.123035 3.327421 4.904949 3.948755 22 C 2.494200 3.586229 2.880214 3.441879 3.656143 23 H 3.327424 4.123009 3.877314 4.248682 3.948720 16 17 18 19 20 16 H 0.000000 17 H 3.402053 0.000000 18 O 2.068209 3.107258 0.000000 19 O 2.068207 2.060130 2.301650 0.000000 20 C 4.648343 3.441878 3.457833 2.979427 0.000000 21 H 5.182363 4.248671 4.243231 3.481905 1.086052 22 C 4.648323 3.871980 2.979386 3.457847 1.338081 23 H 5.182332 4.904957 3.481865 4.243238 2.144476 21 22 23 21 H 0.000000 22 C 2.144473 0.000000 23 H 2.555347 1.086052 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): 2.0594758 1.1232489 1.0215045 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 670.4417809742 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.66D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000122 0.000000 -0.000075 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601265379 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.24D-01 9.93D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 8.85D-03 2.35D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.25D-05 1.36D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.16D-07 6.13D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.16D-10 1.92D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.62D-13 6.79D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.10D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 389 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003142117 0.000533317 -0.000557774 2 6 0.003142996 -0.000532496 -0.000556947 3 1 0.000386950 -0.000032109 -0.000057246 4 1 0.000386966 0.000032172 -0.000057421 5 6 0.003568121 -0.000187241 0.001100933 6 1 0.000142604 -0.000004555 0.000103802 7 1 0.000343852 0.000064271 0.000198131 8 6 0.003563675 0.000187335 0.001105186 9 1 0.000141316 0.000005082 0.000104433 10 1 0.000343726 -0.000065005 0.000199319 11 6 -0.001103926 0.000178410 -0.001123589 12 6 -0.003366816 -0.000000257 -0.001307018 13 6 -0.001104379 -0.000179390 -0.001124351 14 1 -0.000060805 0.000037123 -0.000100455 15 1 -0.000019011 -0.000000026 -0.000220651 16 1 -0.000476839 0.000000059 -0.000345657 17 1 -0.000060729 -0.000037291 -0.000100558 18 8 -0.005205941 0.000087843 0.002359928 19 8 -0.005207332 -0.000089932 0.002361081 20 6 0.001285291 0.000107584 -0.000731208 21 1 -0.000563426 -0.000137414 -0.000259595 22 6 0.001285059 -0.000105219 -0.000730826 23 1 -0.000563468 0.000137738 -0.000259517 ------------------------------------------------------------------- Cartesian Forces: Max 0.005207332 RMS 0.001417533 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 = 0.000000703 at pt 26 Maximum DWI gradient std dev = 0.016333201 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 = 0.26393 NET REACTION COORDINATE UP TO THIS POINT = 5.57046 # 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 -0.796733 1.293094 0.073584 2 6 0 -0.796799 -1.293069 0.073296 3 1 0 -0.782927 -2.385769 0.107951 4 1 0 -0.782826 2.385785 0.108495 5 6 0 -2.042628 -0.777493 -0.709657 6 1 0 -2.020836 -1.167816 -1.734236 7 1 0 -2.948534 -1.170146 -0.240298 8 6 0 -2.042518 0.777746 -0.709594 9 1 0 -2.020477 1.168142 -1.734141 10 1 0 -2.948457 1.170498 -0.240381 11 6 0 0.444910 -0.775037 -0.702530 12 6 0 2.457098 -0.000087 0.159831 13 6 0 0.444964 0.775194 -0.702342 14 1 0 0.421881 -1.175671 -1.725835 15 1 0 2.779413 -0.000221 1.210039 16 1 0 3.342800 -0.000040 -0.497670 17 1 0 0.421958 1.176077 -1.725551 18 8 0 1.673813 -1.150342 -0.087026 19 8 0 1.673892 1.150278 -0.086759 20 6 0 -0.807294 0.668815 1.449113 21 1 0 -0.802237 1.276814 2.348738 22 6 0 -0.807306 -0.669108 1.448966 23 1 0 -0.802267 -1.277308 2.348456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.586163 0.000000 3 H 3.679049 1.093337 0.000000 4 H 1.093337 3.679049 4.771554 0.000000 5 C 2.540285 1.559143 2.200428 3.501828 0.000000 6 H 3.289790 2.186578 2.531695 4.190036 1.096626 7 H 3.285776 2.177938 2.507762 4.178109 1.093224 8 C 1.559145 2.540277 3.501825 2.200428 1.555239 9 H 2.186557 3.289647 4.189883 2.531747 2.198989 10 H 2.177962 3.285907 4.178264 2.507707 2.198957 11 C 2.534007 1.553095 2.181495 3.486530 2.487550 12 C 3.502452 3.502447 4.023920 4.023944 4.648431 13 C 1.553091 2.534029 3.486543 2.181496 2.932406 14 H 3.289032 2.176198 2.505728 4.183307 2.695361 15 H 3.969007 3.968996 4.426703 4.426734 5.247997 16 H 4.374272 4.374266 4.804176 4.804205 5.445385 17 H 2.176186 3.289058 4.183327 2.505718 3.304945 18 O 3.478472 2.479918 2.756785 4.310161 3.786637 19 O 2.479938 3.478487 4.310163 2.756821 4.232827 20 C 1.510601 2.396242 3.336135 2.178495 2.877177 21 H 2.275219 3.432487 4.293718 2.499777 3.887484 22 C 2.396252 1.510598 2.178495 3.336141 2.489463 23 H 3.432497 2.275221 2.499784 4.293723 3.337719 6 7 8 9 10 6 H 0.000000 7 H 1.758544 0.000000 8 C 2.198993 2.198952 0.000000 9 H 2.335958 2.925824 1.096627 0.000000 10 H 2.925712 2.340644 1.093224 1.758541 0.000000 11 C 2.701591 3.447496 2.932317 3.304285 3.938734 12 C 5.000297 5.545268 4.648383 5.000056 5.545310 13 C 3.304582 3.938739 2.487494 2.701373 3.447459 14 H 2.442744 3.683280 3.304822 3.385062 4.366951 15 H 5.751037 6.023419 5.247976 5.750845 6.023520 16 H 5.626845 6.404395 5.445321 5.626567 6.404394 17 H 3.385432 4.367031 2.695270 2.442463 3.683131 18 O 4.045248 4.624929 4.232756 4.662202 5.174474 19 O 4.662483 5.174434 3.786608 4.045064 4.624944 20 C 3.870350 3.289498 2.489511 3.443000 2.773203 21 H 4.912420 4.159004 3.337778 4.262138 3.364684 22 C 3.442984 2.772996 2.877242 3.870328 3.289768 23 H 4.262073 3.364460 3.887562 4.912418 4.159322 11 12 13 14 15 11 C 0.000000 12 C 2.322308 0.000000 13 C 1.550231 2.322302 0.000000 14 H 1.099178 3.013277 2.203168 0.000000 15 H 3.115793 1.098556 3.115786 3.944490 0.000000 16 H 3.006718 1.103075 3.006715 3.379684 1.798242 17 H 2.203167 3.013274 1.099178 2.351748 3.944485 18 O 1.424745 1.413351 2.365665 2.062442 2.056091 19 O 2.365673 1.413350 1.424743 3.108720 2.056092 20 C 2.877897 3.572945 2.491631 3.872118 3.656397 21 H 3.882745 4.128566 3.334101 4.910733 3.969342 22 C 2.491626 3.572925 2.877902 3.441929 3.656372 23 H 3.334103 4.128539 3.882746 4.255434 3.969305 16 17 18 19 20 16 H 0.000000 17 H 3.379684 0.000000 18 O 2.068173 3.108718 0.000000 19 O 2.068172 2.062436 2.300620 0.000000 20 C 4.632560 3.441928 3.438742 2.957532 0.000000 21 H 5.187845 4.255425 4.237317 3.475468 1.085824 22 C 4.632540 3.872126 2.957501 3.438745 1.337924 23 H 5.187815 4.910739 3.475437 4.237312 2.143884 21 22 23 21 H 0.000000 22 C 2.143882 0.000000 23 H 2.554122 1.085824 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): 2.0610328 1.1342192 1.0298202 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 672.0455150041 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.37D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000194 0.000000 -0.000370 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601933041 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.24D-01 9.89D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 8.86D-03 2.33D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.20D-05 1.37D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.15D-07 6.14D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.11D-10 1.92D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.57D-13 6.75D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.06D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 389 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001040049 0.000245247 -0.000364604 2 6 0.001040407 -0.000244687 -0.000363795 3 1 0.000133422 -0.000012591 -0.000028478 4 1 0.000133457 0.000012633 -0.000028646 5 6 0.001320802 -0.000068112 0.000402876 6 1 0.000076891 0.000011446 0.000031654 7 1 0.000111353 0.000018820 0.000044170 8 6 0.001317641 0.000068180 0.000406583 9 1 0.000075858 -0.000011026 0.000032206 10 1 0.000111340 -0.000019370 0.000045186 11 6 -0.000302912 -0.000028366 -0.000855161 12 6 -0.001215049 -0.000000134 -0.001161173 13 6 -0.000303272 0.000027552 -0.000855665 14 1 0.000043152 -0.000023871 -0.000057625 15 1 0.000143525 -0.000000007 -0.000262384 16 1 -0.000345092 0.000000063 -0.000300428 17 1 0.000043207 0.000023737 -0.000057682 18 8 -0.002631123 0.000209260 0.002210089 19 8 -0.002632332 -0.000210973 0.002211099 20 6 0.001002898 0.000048109 -0.000384584 21 1 -0.000083370 -0.000069197 -0.000139718 22 6 0.001002555 -0.000046170 -0.000384263 23 1 -0.000083410 0.000069456 -0.000139656 ------------------------------------------------------------------- Cartesian Forces: Max 0.002632332 RMS 0.000735429 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 = 0.000000338 at pt 26 Maximum DWI gradient std dev = 0.018469885 at pt 36 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 = 0.26198 NET REACTION COORDINATE UP TO THIS POINT = 5.83244 # 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 -0.792570 1.293984 0.070329 2 6 0 -0.792634 -1.293956 0.070047 3 1 0 -0.776930 -2.386624 0.105034 4 1 0 -0.776825 2.386644 0.105562 5 6 0 -2.037720 -0.777707 -0.708597 6 1 0 -2.017949 -1.167163 -1.733574 7 1 0 -2.943603 -1.169374 -0.238487 8 6 0 -2.037631 0.777960 -0.708506 9 1 0 -2.017679 1.167530 -1.733437 10 1 0 -2.943532 1.169682 -0.238477 11 6 0 0.443846 -0.775394 -0.706574 12 6 0 2.453171 -0.000087 0.148464 13 6 0 0.443897 0.775545 -0.706390 14 1 0 0.427781 -1.177663 -1.729589 15 1 0 2.804883 -0.000223 1.189006 16 1 0 3.320176 -0.000033 -0.534707 17 1 0 0.427863 1.178057 -1.729311 18 8 0 1.662268 -1.149294 -0.073150 19 8 0 1.662340 1.149221 -0.072877 20 6 0 -0.800035 0.668743 1.445605 21 1 0 -0.798291 1.276456 2.345174 22 6 0 -0.800051 -0.669022 1.445461 23 1 0 -0.798326 -1.276931 2.344897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.587941 0.000000 3 H 3.680806 1.093341 0.000000 4 H 1.093341 3.680806 4.773269 0.000000 5 C 2.539494 1.556611 2.200046 3.502260 0.000000 6 H 3.288292 2.184152 2.531342 4.189553 1.096652 7 H 3.284882 2.176552 2.508819 4.178345 1.093174 8 C 1.556613 2.539488 3.502258 2.200046 1.555667 9 H 2.184138 3.288191 4.189445 2.531379 2.198782 10 H 2.176569 3.284975 4.178454 2.508781 2.198597 11 C 2.532712 1.549493 2.178317 3.485411 2.481568 12 C 3.495077 3.495068 4.016341 4.016367 4.637602 13 C 1.549491 2.532725 3.485419 2.178318 2.927631 14 H 3.292112 2.177528 2.505745 4.186065 2.698349 15 H 3.983475 3.983459 4.438389 4.438425 5.258915 16 H 4.353760 4.353754 4.784492 4.784516 5.416832 17 H 2.177521 3.292134 4.186084 2.505736 3.308468 18 O 3.466471 2.463326 2.740880 4.299299 3.772503 19 O 2.463340 3.466474 4.299290 2.740909 4.219910 20 C 1.510751 2.396749 3.336606 2.178862 2.874834 21 H 2.274920 3.432675 4.293814 2.499769 3.883463 22 C 2.396756 1.510749 2.178862 3.336610 2.486685 23 H 3.432681 2.274921 2.499773 4.293818 3.333039 6 7 8 9 10 6 H 0.000000 7 H 1.758443 0.000000 8 C 2.198785 2.198594 0.000000 9 H 2.334693 2.924608 1.096652 0.000000 10 H 2.924528 2.339056 1.093174 1.758441 0.000000 11 C 2.696043 3.442257 2.927566 3.299774 3.934052 12 C 4.989494 5.535533 4.637571 4.989327 5.535566 13 C 3.299986 3.934056 2.481531 2.695893 3.442233 14 H 2.445756 3.686418 3.308373 3.388248 4.370263 15 H 5.758726 6.037362 5.258904 5.758596 6.037438 16 H 5.594198 6.378874 5.416787 5.594002 6.378874 17 H 3.388520 4.370328 2.698292 2.445568 3.686320 18 O 4.037490 4.608881 4.219863 4.654700 5.159300 19 O 4.654898 5.159266 3.772486 4.037368 4.608894 20 C 3.867951 3.287815 2.486719 3.440605 2.771580 21 H 4.908668 4.154486 3.333081 4.258385 3.359868 22 C 3.440593 2.771435 2.874881 3.867937 3.288007 23 H 4.258339 3.359710 3.883520 4.908668 4.154713 11 12 13 14 15 11 C 0.000000 12 C 2.317235 0.000000 13 C 1.550939 2.317232 0.000000 14 H 1.099381 3.002661 2.205044 0.000000 15 H 3.125477 1.098375 3.125475 3.944005 0.000000 16 H 2.983957 1.103821 2.983953 3.343726 1.799087 17 H 2.205043 3.002655 1.099381 2.355720 3.944000 18 O 1.423228 1.412557 2.364408 2.066047 2.054014 19 O 2.364412 1.412557 1.423227 3.111787 2.054014 20 C 2.874830 3.565566 2.487943 3.872804 3.675430 21 H 3.881515 4.126391 3.332565 4.912194 3.993682 22 C 2.487940 3.565547 2.874829 3.441981 3.675406 23 H 3.332567 4.126364 3.881511 4.256129 3.993643 16 17 18 19 20 16 H 0.000000 17 H 3.343718 0.000000 18 O 2.069419 3.111781 0.000000 19 O 2.069419 2.066044 2.298515 0.000000 20 C 4.620069 3.441980 3.416843 2.932565 0.000000 21 H 5.185066 4.256120 4.217453 3.452226 1.085607 22 C 4.620052 3.872808 2.932551 3.416830 1.337765 23 H 5.185041 4.912196 3.452212 4.217431 2.143450 21 22 23 21 H 0.000000 22 C 2.143448 0.000000 23 H 2.553387 1.085607 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): 2.0635730 1.1414225 1.0350915 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.0671788843 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.17D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000580 0.000000 -0.000868 Rot= 1.000000 0.000000 -0.000209 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.602282258 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.24D-01 9.75D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 8.86D-03 2.32D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.18D-05 1.37D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.14D-07 6.07D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.08D-10 1.85D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.52D-13 6.51D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.04D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.000108613 0.000044151 -0.000337281 2 6 0.000108698 -0.000043806 -0.000336661 3 1 0.000016157 -0.000001933 -0.000027936 4 1 0.000016192 0.000001972 -0.000028054 5 6 0.000118011 -0.000003897 -0.000046900 6 1 -0.000003648 0.000003416 -0.000004729 7 1 0.000013484 0.000002645 0.000004198 8 6 0.000116067 0.000004000 -0.000044313 9 1 -0.000004331 -0.000003122 -0.000004351 10 1 0.000013490 -0.000002982 0.000004917 11 6 0.000032892 -0.000056685 -0.000170487 12 6 0.000102903 0.000000072 -0.001329350 13 6 0.000032704 0.000056006 -0.000170871 14 1 0.000081832 -0.000010911 0.000009216 15 1 0.000194874 0.000000049 -0.000484732 16 1 -0.000429229 0.000000067 -0.000203480 17 1 0.000081886 0.000010804 0.000009196 18 8 -0.001016793 0.000281458 0.001949481 19 8 -0.001017684 -0.000282726 0.001950131 20 6 0.000629660 -0.000011977 -0.000337313 21 1 0.000087545 -0.000002340 -0.000031809 22 6 0.000629194 0.000013234 -0.000337088 23 1 0.000087484 0.000002507 -0.000031784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001950131 RMS 0.000442577 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 = 0.000000413 at pt 14 Maximum DWI gradient std dev = 0.055081827 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 = 0.25587 NET REACTION COORDINATE UP TO THIS POINT = 6.08831 # 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 -0.792395 1.294218 0.067175 2 6 0 -0.792459 -1.294187 0.066898 3 1 0 -0.776696 -2.386864 0.102020 4 1 0 -0.776587 2.386887 0.102536 5 6 0 -2.037706 -0.777685 -0.709764 6 1 0 -2.019253 -1.166981 -1.734844 7 1 0 -2.943170 -1.169214 -0.238721 8 6 0 -2.037633 0.777940 -0.709651 9 1 0 -2.019052 1.167380 -1.734674 10 1 0 -2.943104 1.169488 -0.238635 11 6 0 0.444533 -0.775787 -0.706868 12 6 0 2.455796 -0.000086 0.131939 13 6 0 0.444583 0.775932 -0.706688 14 1 0 0.436228 -1.178820 -1.729827 15 1 0 2.844921 -0.000221 1.158809 16 1 0 3.297488 -0.000025 -0.583328 17 1 0 0.436313 1.179202 -1.729553 18 8 0 1.655501 -1.147984 -0.058190 19 8 0 1.655567 1.147904 -0.057913 20 6 0 -0.795412 0.668678 1.442495 21 1 0 -0.788256 1.276328 2.342036 22 6 0 -0.795433 -0.668946 1.442353 23 1 0 -0.788300 -1.276789 2.341763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588405 0.000000 3 H 3.681280 1.093355 0.000000 4 H 1.093355 3.681280 4.773750 0.000000 5 C 2.539137 1.555833 2.199681 3.502109 0.000000 6 H 3.287850 2.183455 2.531034 4.189291 1.096668 7 H 3.284495 2.175909 2.508463 4.178084 1.093180 8 C 1.555835 2.539133 3.502108 2.199681 1.555625 9 H 2.183446 3.287781 4.189218 2.531059 2.198652 10 H 2.175920 3.284557 4.178158 2.508436 2.198452 11 C 2.532598 1.548419 2.177445 3.485509 2.482241 12 C 3.497165 3.497155 4.018284 4.018308 4.637314 13 C 1.548418 2.532607 3.485514 2.177447 2.928394 14 H 3.294639 2.179725 2.507233 4.188405 2.705880 15 H 4.012144 4.012126 4.464188 4.464226 5.285457 16 H 4.338819 4.338815 4.771339 4.771356 5.393054 17 H 2.179721 3.294658 4.188422 2.507226 3.315139 18 O 3.460095 2.455510 2.734240 4.293739 3.768480 19 O 2.455518 3.460089 4.293724 2.734263 4.215811 20 C 1.510899 2.396897 3.336699 2.179010 2.875322 21 H 2.274935 3.432757 4.293807 2.499767 3.885045 22 C 2.396901 1.510898 2.179010 3.336701 2.487302 23 H 3.432761 2.274936 2.499770 4.293809 3.334957 6 7 8 9 10 6 H 0.000000 7 H 1.758412 0.000000 8 C 2.198653 2.198450 0.000000 9 H 2.334361 2.924302 1.096668 0.000000 10 H 2.924248 2.338702 1.093180 1.758411 0.000000 11 C 2.698149 3.442452 2.928349 3.301748 3.934389 12 C 4.987242 5.536523 4.637295 4.987132 5.536546 13 C 3.301894 3.934394 2.482219 2.698052 3.442438 14 H 2.455514 3.693754 3.315065 3.396038 4.376994 15 H 5.778819 6.068083 5.285453 5.778734 6.068138 16 H 5.563767 6.358582 5.393023 5.563634 6.358581 17 H 3.396234 4.377047 2.705849 2.455399 3.693695 18 O 4.039226 4.602262 4.215783 4.655518 5.152708 19 O 4.655651 5.152680 3.768470 4.039150 4.602271 20 C 3.868193 3.288951 2.487325 3.440989 2.773011 21 H 4.909793 4.157479 3.334985 4.259847 3.363725 22 C 3.440981 2.772913 2.875354 3.868183 3.289080 23 H 4.259816 3.363619 3.885084 4.909792 4.157633 11 12 13 14 15 11 C 0.000000 12 C 2.313112 0.000000 13 C 1.551719 2.313110 0.000000 14 H 1.099522 2.989020 2.206340 0.000000 15 H 3.137533 1.098125 3.137533 3.941461 0.000000 16 H 2.959125 1.104560 2.959120 3.300125 1.799960 17 H 2.206340 2.989011 1.099522 2.358021 3.941455 18 O 1.423291 1.412194 2.363964 2.069287 2.052600 19 O 2.363966 1.412194 1.423290 3.113796 2.052600 20 C 2.871185 3.568635 2.483561 3.872184 3.712133 21 H 3.876437 4.127667 3.326410 4.909906 4.028596 22 C 2.483562 3.568620 2.871182 3.440884 3.712111 23 H 3.326414 4.127644 3.876430 4.252871 4.028561 16 17 18 19 20 16 H 0.000000 17 H 3.300110 0.000000 18 O 2.071160 3.113787 0.000000 19 O 2.071160 2.069286 2.295888 0.000000 20 C 4.615512 3.440882 3.399896 2.913448 0.000000 21 H 5.184606 4.252863 4.196465 3.427611 1.085571 22 C 4.615500 3.872187 2.913448 3.399873 1.337624 23 H 5.184587 4.909907 3.427612 4.196434 2.143263 21 22 23 21 H 0.000000 22 C 2.143262 0.000000 23 H 2.553117 1.085571 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): 2.0670404 1.1440087 1.0366211 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4797594110 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.09D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000618 0.000000 -0.001121 Rot= 1.000000 0.000000 -0.000307 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.602563039 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: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.24D-01 9.55D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 8.85D-03 2.55D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.15D-05 1.37D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.12D-07 6.03D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.06D-10 1.84D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.49D-13 6.17D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.78D-16 1.82D-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 -0.000037097 0.000014590 -0.000252828 2 6 -0.000037115 -0.000014395 -0.000252466 3 1 -0.000005114 -0.000001299 -0.000020818 4 1 -0.000005081 0.000001321 -0.000020889 5 6 -0.000043776 0.000003657 -0.000150945 6 1 -0.000011637 0.000000675 -0.000012560 7 1 -0.000000519 0.000000648 -0.000006683 8 6 -0.000044966 -0.000003521 -0.000149284 9 1 -0.000012068 -0.000000479 -0.000012312 10 1 -0.000000509 -0.000000858 -0.000006227 11 6 0.000109292 -0.000058086 0.000101236 12 6 0.000495785 0.000000189 -0.001610904 13 6 0.000109193 0.000057576 0.000100972 14 1 0.000083743 -0.000005389 0.000031864 15 1 0.000169965 0.000000088 -0.000697085 16 1 -0.000569858 0.000000055 -0.000118110 17 1 0.000083784 0.000005305 0.000031861 18 8 -0.000460918 0.000346201 0.001793201 19 8 -0.000461494 -0.000347123 0.001793468 20 6 0.000256047 -0.000006194 -0.000240700 21 1 0.000063368 -0.000005114 -0.000030131 22 6 0.000255661 0.000006951 -0.000240553 23 1 0.000063314 0.000005201 -0.000030107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001793468 RMS 0.000404638 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 = 0.000000787 at pt 17 Maximum DWI gradient std dev = 0.099637910 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 = 0.26341 NET REACTION COORDINATE UP TO THIS POINT = 6.35172 # 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 -0.792909 1.294403 0.064996 2 6 0 -0.792974 -1.294370 0.064722 3 1 0 -0.777587 -2.387064 0.099985 4 1 0 -0.777473 2.387088 0.100494 5 6 0 -2.037950 -0.777651 -0.711662 6 1 0 -2.019948 -1.166937 -1.736762 7 1 0 -2.943266 -1.169136 -0.240272 8 6 0 -2.037888 0.777907 -0.711534 9 1 0 -2.019791 1.167358 -1.736570 10 1 0 -2.943201 1.169390 -0.240137 11 6 0 0.445770 -0.776218 -0.705217 12 6 0 2.460354 -0.000084 0.112116 13 6 0 0.445818 0.776358 -0.705039 14 1 0 0.444473 -1.179577 -1.728204 15 1 0 2.889535 -0.000218 1.122441 16 1 0 3.272884 -0.000016 -0.636929 17 1 0 0.444560 1.179951 -1.727934 18 8 0 1.651093 -1.146435 -0.044094 19 8 0 1.651156 1.146349 -0.043816 20 6 0 -0.794122 0.668616 1.440323 21 1 0 -0.782912 1.276209 2.339804 22 6 0 -0.794147 -0.668878 1.440182 23 1 0 -0.782961 -1.276662 2.339533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588773 0.000000 3 H 3.681664 1.093371 0.000000 4 H 1.093371 3.681664 4.774151 0.000000 5 C 2.539041 1.555550 2.199431 3.501995 0.000000 6 H 3.287879 2.183357 2.530971 4.189313 1.096676 7 H 3.284242 2.175421 2.507845 4.177740 1.093191 8 C 1.555551 2.539038 3.501994 2.199431 1.555558 9 H 2.183351 3.287832 4.189263 2.530988 2.198596 10 H 2.175428 3.284285 4.177790 2.507826 2.198359 11 C 2.532790 1.547828 2.177102 3.485972 2.483729 12 C 3.501662 3.501652 4.022695 4.022717 4.638745 13 C 1.547828 2.532795 3.485975 2.177103 2.929862 14 H 3.296552 2.181521 2.508731 4.190273 2.712440 15 H 4.044085 4.044067 4.493354 4.493390 5.314926 16 H 4.324221 4.324219 4.758923 4.758934 5.367984 17 H 2.181520 3.296569 4.190289 2.508724 3.320824 18 O 3.455827 2.450957 2.731008 4.290061 3.767053 19 O 2.450962 3.455816 4.290043 2.731025 4.213940 20 C 1.511005 2.396997 3.336759 2.179120 2.875732 21 H 2.274902 3.432780 4.293761 2.499717 3.886502 22 C 2.397000 1.511004 2.179120 3.336760 2.487832 23 H 3.432782 2.274903 2.499719 4.293762 3.336735 6 7 8 9 10 6 H 0.000000 7 H 1.758409 0.000000 8 C 2.198598 2.198357 0.000000 9 H 2.334295 2.924196 1.096676 0.000000 10 H 2.924159 2.338527 1.093191 1.758408 0.000000 11 C 2.701205 3.443272 2.929829 3.304568 3.935329 12 C 4.985278 5.539853 4.638733 4.985204 5.539870 13 C 3.304671 3.935333 2.483715 2.701142 3.443263 14 H 2.464469 3.700112 3.320764 3.403054 4.382730 15 H 5.799939 6.102862 5.314926 5.799885 6.102902 16 H 5.530407 6.337562 5.367962 5.530315 6.337560 17 H 3.403199 4.382775 2.712426 2.464399 3.700078 18 O 4.042535 4.598601 4.213923 4.657629 5.148691 19 O 4.657720 5.148667 3.767046 4.042488 4.598607 20 C 3.868562 3.289461 2.487847 3.441462 2.773673 21 H 4.910968 4.159763 3.336754 4.261284 3.366653 22 C 3.441457 2.773607 2.875753 3.868555 3.289550 23 H 4.261263 3.366582 3.886529 4.910968 4.159869 11 12 13 14 15 11 C 0.000000 12 C 2.308456 0.000000 13 C 1.552576 2.308453 0.000000 14 H 1.099637 2.973509 2.207385 0.000000 15 H 3.148729 1.097703 3.148730 3.936418 0.000000 16 H 2.932529 1.105112 2.932523 3.253022 1.800649 17 H 2.207385 2.973498 1.099638 2.359528 3.936411 18 O 1.423709 1.411887 2.363613 2.072017 2.051428 19 O 2.363614 1.411887 1.423709 3.114992 2.051427 20 C 2.868488 3.578116 2.480250 3.871628 3.757355 21 H 3.872243 4.136459 3.321249 4.907754 4.074077 22 C 2.480252 3.578103 2.868483 3.440009 3.757336 23 H 3.321254 4.136440 3.872236 4.250001 4.074046 16 17 18 19 20 16 H 0.000000 17 H 3.253003 0.000000 18 O 2.072664 3.114981 0.000000 19 O 2.072664 2.072017 2.292784 0.000000 20 C 4.615472 3.440007 3.387770 2.900049 0.000000 21 H 5.190296 4.249993 4.180497 3.409280 1.085523 22 C 4.615464 3.871630 2.900058 3.387743 1.337494 23 H 5.190283 4.907754 3.409291 4.180462 2.143084 21 22 23 21 H 0.000000 22 C 2.143084 0.000000 23 H 2.552871 1.085523 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): 2.0702612 1.1449483 1.0369471 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.6966209335 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.04D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000514 0.000000 -0.001211 Rot= 1.000000 0.000000 -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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.602846284 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.24D-01 9.68D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 8.83D-03 2.88D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.11D-05 1.38D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.10D-07 6.74D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.05D-10 1.83D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.48D-13 5.83D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.74D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000053243 0.000016208 -0.000162349 2 6 -0.000053301 -0.000016102 -0.000162177 3 1 -0.000007956 -0.000001450 -0.000012637 4 1 -0.000007930 0.000001452 -0.000012679 5 6 -0.000001948 0.000002541 -0.000197847 6 1 -0.000000176 0.000000080 -0.000016643 7 1 -0.000000739 0.000000495 -0.000017117 8 6 -0.000002680 -0.000002398 -0.000196754 9 1 -0.000000449 0.000000055 -0.000016495 10 1 -0.000000739 -0.000000622 -0.000016821 11 6 0.000122807 -0.000055996 0.000237880 12 6 0.000604573 0.000000230 -0.001811472 13 6 0.000122738 0.000055615 0.000237709 14 1 0.000077846 -0.000004898 0.000038583 15 1 0.000136021 0.000000103 -0.000803622 16 1 -0.000639648 0.000000037 -0.000068798 17 1 0.000077866 0.000004834 0.000038579 18 8 -0.000202645 0.000383860 0.001644788 19 8 -0.000202998 -0.000384537 0.001644781 20 6 -0.000006378 -0.000005215 -0.000154902 21 1 0.000022839 -0.000003393 -0.000018609 22 6 -0.000006660 0.000005675 -0.000154827 23 1 0.000022800 0.000003426 -0.000018573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001811472 RMS 0.000396836 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 = 0.000000978 at pt 12 Maximum DWI gradient std dev = 0.112290367 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 = 0.26477 NET REACTION COORDINATE UP TO THIS POINT = 6.61649 # 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 -0.793499 1.294639 0.063774 2 6 0 -0.793565 -1.294606 0.063501 3 1 0 -0.778688 -2.387315 0.098945 4 1 0 -0.778571 2.387340 0.099450 5 6 0 -2.037596 -0.777633 -0.714006 6 1 0 -2.019019 -1.166922 -1.739099 7 1 0 -2.943219 -1.169061 -0.243141 8 6 0 -2.037539 0.777891 -0.713869 9 1 0 -2.018890 1.167359 -1.738893 10 1 0 -2.943154 1.169302 -0.242974 11 6 0 0.447139 -0.776692 -0.702379 12 6 0 2.465208 -0.000081 0.090502 13 6 0 0.447188 0.776828 -0.702203 14 1 0 0.451981 -1.180144 -1.725431 15 1 0 2.934647 -0.000214 1.082189 16 1 0 3.246244 -0.000008 -0.691924 17 1 0 0.452069 1.180512 -1.725163 18 8 0 1.648145 -1.144702 -0.031192 19 8 0 1.648206 1.144611 -0.030913 20 6 0 -0.795209 0.668560 1.439056 21 1 0 -0.782120 1.276081 2.338508 22 6 0 -0.795236 -0.668818 1.438915 23 1 0 -0.782174 -1.276529 2.338239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589245 0.000000 3 H 3.682152 1.093385 0.000000 4 H 1.093385 3.682152 4.774655 0.000000 5 C 2.539100 1.555439 2.199276 3.501987 0.000000 6 H 3.288090 2.183439 2.531045 4.189481 1.096680 7 H 3.284099 2.175041 2.507261 4.177446 1.093198 8 C 1.555440 2.539098 3.501986 2.199276 1.555525 9 H 2.183435 3.288056 4.189446 2.531057 2.198576 10 H 2.175045 3.284129 4.177482 2.507248 2.198287 11 C 2.533098 1.547305 2.176897 3.486603 2.484763 12 C 3.506592 3.506583 4.027632 4.027651 4.639727 13 C 1.547305 2.533102 3.486604 2.176897 2.930979 14 H 3.298034 2.182833 2.510011 4.191825 2.717165 15 H 4.075891 4.075873 4.522597 4.522630 5.343585 16 H 4.308911 4.308910 4.746029 4.746035 5.340801 17 H 2.182833 3.298049 4.191840 2.510005 3.324936 18 O 3.452684 2.448139 2.729568 4.287347 3.766386 19 O 2.448141 3.452671 4.287328 2.729582 4.212692 20 C 1.511085 2.397118 3.336846 2.179226 2.875878 21 H 2.274838 3.432815 4.293730 2.499658 3.887390 22 C 2.397119 1.511085 2.179226 3.336846 2.488045 23 H 3.432816 2.274839 2.499659 4.293731 3.337841 6 7 8 9 10 6 H 0.000000 7 H 1.758420 0.000000 8 C 2.198577 2.198286 0.000000 9 H 2.334281 2.924126 1.096680 0.000000 10 H 2.924100 2.338363 1.093198 1.758419 0.000000 11 C 2.703517 3.443745 2.930954 3.306811 3.935993 12 C 4.981692 5.543367 4.639719 4.981641 5.543379 13 C 3.306886 3.935997 2.484755 2.703476 3.443740 14 H 2.471073 3.704685 3.324887 3.408249 4.386858 15 H 5.818908 6.137753 5.343586 5.818872 6.137783 16 H 5.493748 6.314867 5.340785 5.493681 6.314864 17 H 3.408360 4.386897 2.717162 2.471033 3.704666 18 O 4.045434 4.596318 4.212681 4.659294 5.145824 19 O 4.659358 5.145804 3.766381 4.045405 4.596321 20 C 3.868769 3.289465 2.488056 3.441737 2.773741 21 H 4.911727 4.161006 3.337855 4.262231 3.368311 22 C 3.441733 2.773695 2.875893 3.868764 3.289527 23 H 4.262216 3.368261 3.887409 4.911727 4.161080 11 12 13 14 15 11 C 0.000000 12 C 2.303125 0.000000 13 C 1.553521 2.303123 0.000000 14 H 1.099742 2.956897 2.208339 0.000000 15 H 3.158370 1.097186 3.158371 3.929198 0.000000 16 H 2.904882 1.105535 2.904875 3.204491 1.801269 17 H 2.208339 2.956885 1.099742 2.360656 3.929190 18 O 1.424198 1.411580 2.363225 2.074249 2.050502 19 O 2.363225 1.411579 1.424197 3.115578 2.050501 20 C 2.866693 3.591101 2.477955 3.871326 3.806106 21 H 3.869361 4.150574 3.317585 4.906286 4.125728 22 C 2.477958 3.591090 2.866687 3.439490 3.806090 23 H 3.317591 4.150558 3.869353 4.248040 4.125700 16 17 18 19 20 16 H 0.000000 17 H 3.204469 0.000000 18 O 2.073840 3.115567 0.000000 19 O 2.073841 2.074250 2.289313 0.000000 20 C 4.617511 3.439488 3.379279 2.890971 0.000000 21 H 5.199966 4.248032 4.169155 3.396752 1.085480 22 C 4.617505 3.871328 2.890985 3.379250 1.337377 23 H 5.199957 4.906286 3.396768 4.169118 2.142912 21 22 23 21 H 0.000000 22 C 2.142911 0.000000 23 H 2.552609 1.085480 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): 2.0729025 1.1451773 1.0368706 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.8330889473 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.01D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000412 0.000000 -0.001239 Rot= 1.000000 0.000000 -0.000315 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.603128292 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.24D-01 1.03D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 8.80D-03 3.13D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.07D-05 1.38D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.08D-07 7.23D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.06D-10 1.82D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.48D-13 6.01D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.70D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000054647 0.000019960 -0.000081100 2 6 -0.000054715 -0.000019910 -0.000081028 3 1 -0.000008604 -0.000001755 -0.000005405 4 1 -0.000008583 0.000001754 -0.000005427 5 6 0.000056250 0.000000832 -0.000229920 6 1 0.000012523 -0.000000097 -0.000019197 7 1 0.000000596 0.000000530 -0.000026648 8 6 0.000055797 -0.000000694 -0.000229187 9 1 0.000012348 0.000000195 -0.000019111 10 1 0.000000587 -0.000000602 -0.000026449 11 6 0.000118537 -0.000053615 0.000327152 12 6 0.000607744 0.000000233 -0.001880513 13 6 0.000118485 0.000053313 0.000327033 14 1 0.000069278 -0.000004600 0.000041662 15 1 0.000092222 0.000000107 -0.000833247 16 1 -0.000652456 0.000000021 -0.000023869 17 1 0.000069283 0.000004552 0.000041655 18 8 -0.000027207 0.000392839 0.001451038 19 8 -0.000027405 -0.000393331 0.001450851 20 6 -0.000182513 -0.000005139 -0.000081064 21 1 -0.000007390 -0.000001464 -0.000008108 22 6 -0.000182713 0.000005390 -0.000081028 23 1 -0.000007418 0.000001480 -0.000008091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001880513 RMS 0.000381284 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= -0.0000861461 Current lowest Hessian eigenvalue = 0.0001737516 Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001033 at pt 12 Maximum DWI gradient std dev = 0.120196809 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 = 0.26511 NET REACTION COORDINATE UP TO THIS POINT = 6.88160 # 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 -0.794108 1.294933 0.063375 2 6 0 -0.794175 -1.294900 0.063103 3 1 0 -0.779903 -2.387624 0.098765 4 1 0 -0.779784 2.387649 0.099268 5 6 0 -2.036605 -0.777631 -0.716759 6 1 0 -2.016442 -1.166920 -1.741823 7 1 0 -2.942995 -1.168981 -0.247297 8 6 0 -2.036553 0.777891 -0.716615 9 1 0 -2.016332 1.167368 -1.741606 10 1 0 -2.942931 1.169214 -0.247109 11 6 0 0.448519 -0.777206 -0.698610 12 6 0 2.469868 -0.000079 0.067836 13 6 0 0.448566 0.777339 -0.698435 14 1 0 0.458714 -1.180554 -1.721767 15 1 0 2.978810 -0.000209 1.039222 16 1 0 3.217807 0.000000 -0.746763 17 1 0 0.458801 1.180916 -1.721501 18 8 0 1.646348 -1.142846 -0.019457 19 8 0 1.646408 1.142751 -0.019180 20 6 0 -0.798036 0.668509 1.438559 21 1 0 -0.784771 1.275941 2.338028 22 6 0 -0.798065 -0.668765 1.438418 23 1 0 -0.784827 -1.276387 2.337760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589833 0.000000 3 H 3.682755 1.093399 0.000000 4 H 1.093399 3.682755 4.775273 0.000000 5 C 2.539278 1.555437 2.199195 3.502071 0.000000 6 H 3.288398 2.183592 2.531188 4.189738 1.096681 7 H 3.284068 2.174772 2.506754 4.177225 1.093202 8 C 1.555438 2.539276 3.502070 2.199194 1.555522 9 H 2.183590 3.288375 4.189712 2.531197 2.198578 10 H 2.174775 3.284089 4.177250 2.506744 2.198228 11 C 2.533477 1.546771 2.176757 3.487355 2.485190 12 C 3.511498 3.511490 4.032659 4.032675 4.639879 13 C 1.546770 2.533480 3.487356 2.176757 2.931611 14 H 3.299141 2.183704 2.511080 4.193103 2.720111 15 H 4.106651 4.106634 4.551058 4.551088 5.370497 16 H 4.292860 4.292860 4.732584 4.732586 5.311729 17 H 2.183704 3.299155 4.193117 2.511075 3.327531 18 O 3.450429 2.446649 2.729495 4.285395 3.766133 19 O 2.446649 3.450414 4.285375 2.729506 4.211777 20 C 1.511142 2.397262 3.336963 2.179329 2.875895 21 H 2.274751 3.432870 4.293720 2.499593 3.887927 22 C 2.397263 1.511142 2.179329 3.336964 2.488096 23 H 3.432871 2.274751 2.499594 4.293720 3.338532 6 7 8 9 10 6 H 0.000000 7 H 1.758441 0.000000 8 C 2.198578 2.198227 0.000000 9 H 2.334288 2.924070 1.096681 0.000000 10 H 2.924052 2.338195 1.093202 1.758440 0.000000 11 C 2.704848 3.443768 2.931592 3.308278 3.936285 12 C 4.976280 5.546596 4.639874 4.976244 5.546605 13 C 3.308333 3.936289 2.485186 2.704821 3.443765 14 H 2.475275 3.707535 3.327490 3.411596 4.389443 15 H 5.835064 6.171623 5.370499 5.835039 6.171646 16 H 5.454284 6.290585 5.311716 5.454235 6.290581 17 H 3.411682 4.389477 2.720114 2.475253 3.707526 18 O 4.047611 4.595070 4.211771 4.660270 5.143825 19 O 4.660316 5.143808 3.766130 4.047594 4.595071 20 C 3.868868 3.289274 2.488104 3.441882 2.773582 21 H 4.912207 4.161668 3.338541 4.262857 3.369270 22 C 3.441880 2.773549 2.875905 3.868865 3.289319 23 H 4.262846 3.369235 3.887940 4.912206 4.161721 11 12 13 14 15 11 C 0.000000 12 C 2.297220 0.000000 13 C 1.554546 2.297218 0.000000 14 H 1.099838 2.939547 2.209220 0.000000 15 H 3.166411 1.096637 3.166412 3.920096 0.000000 16 H 2.876687 1.105886 2.876680 3.155461 1.801904 17 H 2.209221 2.939535 1.099838 2.361470 3.920088 18 O 1.424688 1.411284 2.362796 2.075995 2.049847 19 O 2.362795 1.411283 1.424688 3.115632 2.049846 20 C 2.865568 3.606257 2.476409 3.871190 3.856322 21 H 3.867504 4.168294 3.315091 4.905360 4.180908 22 C 2.476413 3.606248 2.865562 3.439213 3.856308 23 H 3.315097 4.168280 3.867497 4.246803 4.180885 16 17 18 19 20 16 H 0.000000 17 H 3.155438 0.000000 18 O 2.074742 3.115620 0.000000 19 O 2.074742 2.075996 2.285597 0.000000 20 C 4.620555 3.439211 3.373697 2.885344 0.000000 21 H 5.211966 4.246796 4.161563 3.388923 1.085447 22 C 4.620551 3.871191 2.885361 3.373667 1.337274 23 H 5.211960 4.905359 3.388941 4.161526 2.142746 21 22 23 21 H 0.000000 22 C 2.142746 0.000000 23 H 2.552329 1.085447 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): 2.0749302 1.1449678 1.0366024 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.9190748354 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.99D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000324 0.000000 -0.001246 Rot= 1.000000 0.000000 -0.000298 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.603395807 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.24D-01 1.02D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 8.78D-03 3.20D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.03D-05 1.35D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.06D-07 7.26D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.06D-10 1.81D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.48D-13 5.91D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.67D-16 1.65D-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 -0.000052861 0.000022127 -0.000010480 2 6 -0.000052931 -0.000022116 -0.000010469 3 1 -0.000008602 -0.000001917 0.000000676 4 1 -0.000008584 0.000001915 0.000000668 5 6 0.000103754 -0.000000892 -0.000244764 6 1 0.000022940 -0.000000059 -0.000019707 7 1 0.000002238 0.000000662 -0.000033820 8 6 0.000103479 0.000001024 -0.000244270 9 1 0.000022830 0.000000130 -0.000019657 10 1 0.000002226 -0.000000699 -0.000033686 11 6 0.000103522 -0.000049310 0.000377519 12 6 0.000557641 0.000000211 -0.001794519 13 6 0.000103482 0.000049063 0.000377430 14 1 0.000058200 -0.000003764 0.000042300 15 1 0.000035690 0.000000105 -0.000815324 16 1 -0.000631804 0.000000007 0.000035729 17 1 0.000058195 0.000003728 0.000042291 18 8 0.000115003 0.000376889 0.001192747 19 8 0.000114909 -0.000377222 0.001192451 20 6 -0.000295892 -0.000004213 -0.000016376 21 1 -0.000028689 -0.000000782 -0.000001189 22 6 -0.000296035 0.000004327 -0.000016369 23 1 -0.000028710 0.000000788 -0.000001183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001794519 RMS 0.000348999 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 = 0.000000995 at pt 32 Maximum DWI gradient std dev = 0.128754575 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 = 0.26521 NET REACTION COORDINATE UP TO THIS POINT = 7.14681 # 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 -0.794741 1.295282 0.063765 2 6 0 -0.794809 -1.295248 0.063493 3 1 0 -0.781223 -2.387985 0.099403 4 1 0 -0.781102 2.388010 0.099905 5 6 0 -2.034976 -0.777642 -0.719922 6 1 0 -2.012186 -1.166927 -1.744932 7 1 0 -2.942603 -1.168897 -0.252776 8 6 0 -2.034927 0.777903 -0.719773 9 1 0 -2.012089 1.167384 -1.744706 10 1 0 -2.942539 1.169126 -0.252572 11 6 0 0.449847 -0.777751 -0.694001 12 6 0 2.474194 -0.000076 0.044512 13 6 0 0.449894 0.777881 -0.693827 14 1 0 0.464580 -1.180785 -1.717322 15 1 0 3.021386 -0.000203 0.994242 16 1 0 3.187928 0.000007 -0.800604 17 1 0 0.464667 1.181144 -1.717057 18 8 0 1.645608 -1.140930 -0.008944 19 8 0 1.645666 1.140833 -0.008670 20 6 0 -0.802363 0.668465 1.438791 21 1 0 -0.790418 1.275794 2.338318 22 6 0 -0.802393 -0.668720 1.438650 23 1 0 -0.790477 -1.276239 2.338050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.590530 0.000000 3 H 3.683464 1.093411 0.000000 4 H 1.093411 3.683464 4.775995 0.000000 5 C 2.539559 1.555529 2.199180 3.502238 0.000000 6 H 3.288773 2.183774 2.531367 4.190056 1.096679 7 H 3.284157 2.174629 2.506346 4.177087 1.093203 8 C 1.555529 2.539558 3.502238 2.199180 1.555545 9 H 2.183773 3.288755 4.190038 2.531374 2.198597 10 H 2.174631 3.284172 4.177106 2.506338 2.198179 11 C 2.533905 1.546211 2.176667 3.488204 2.484959 12 C 3.516285 3.516278 4.037680 4.037694 4.639136 13 C 1.546211 2.533907 3.488204 2.176667 2.931708 14 H 3.299859 2.184139 2.511940 4.194084 2.721233 15 H 4.136049 4.136034 4.578436 4.578462 5.395328 16 H 4.276275 4.276276 4.718758 4.718758 5.281096 17 H 2.184139 3.299872 4.194097 2.511935 3.328563 18 O 3.449017 2.446363 2.730640 4.284179 3.766187 19 O 2.446363 3.449003 4.284160 2.730649 4.211123 20 C 1.511176 2.397430 3.337109 2.179427 2.875866 21 H 2.274640 3.432945 4.293729 2.499520 3.888234 22 C 2.397431 1.511176 2.179427 3.337109 2.488084 23 H 3.432945 2.274641 2.499521 4.293728 3.338947 6 7 8 9 10 6 H 0.000000 7 H 1.758467 0.000000 8 C 2.198598 2.198179 0.000000 9 H 2.334310 2.924024 1.096680 0.000000 10 H 2.924010 2.338022 1.093203 1.758467 0.000000 11 C 2.705091 3.443311 2.931693 3.308876 3.936175 12 C 4.969029 5.549433 4.639132 4.969004 5.549440 13 C 3.308917 3.936179 2.484956 2.705074 3.443310 14 H 2.476958 3.708629 3.328528 3.412996 4.390449 15 H 5.848175 6.204036 5.395331 5.848160 6.204054 16 H 5.412455 6.264971 5.281086 5.412419 6.264967 17 H 3.413064 4.390478 2.721240 2.476948 3.708627 18 O 4.048923 4.594770 4.211120 4.660465 5.142646 19 O 4.660498 5.142631 3.766185 4.048914 4.594771 20 C 3.868905 3.289062 2.488089 3.441949 2.773396 21 H 4.912487 4.161993 3.338954 4.263252 3.369824 22 C 3.441947 2.773373 2.875873 3.868902 3.289094 23 H 4.263245 3.369799 3.888243 4.912487 4.162031 11 12 13 14 15 11 C 0.000000 12 C 2.290886 0.000000 13 C 1.555632 2.290884 0.000000 14 H 1.099927 2.921760 2.210007 0.000000 15 H 3.172941 1.096087 3.172942 3.909425 0.000000 16 H 2.848395 1.106182 2.848389 3.106648 1.802556 17 H 2.210007 2.921747 1.099927 2.361929 3.909417 18 O 1.425147 1.411014 2.362336 2.077250 2.049489 19 O 2.362335 1.411013 1.425147 3.115183 2.049488 20 C 2.865026 3.623090 2.475516 3.871165 3.907147 21 H 3.866557 4.188923 3.313637 4.904897 4.238462 22 C 2.475519 3.623083 2.865020 3.439127 3.907135 23 H 3.313642 4.188912 3.866550 4.246212 4.238442 16 17 18 19 20 16 H 0.000000 17 H 3.106626 0.000000 18 O 2.075383 3.115172 0.000000 19 O 2.075383 2.077251 2.281763 0.000000 20 C 4.624300 3.439125 3.370817 2.882902 0.000000 21 H 5.225677 4.246206 4.157453 3.385421 1.085422 22 C 4.624297 3.871166 2.882919 3.370789 1.337185 23 H 5.225673 4.904896 3.385439 4.157418 2.142588 21 22 23 21 H 0.000000 22 C 2.142588 0.000000 23 H 2.552034 1.085422 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): 2.0763114 1.1443985 1.0361979 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.9613015495 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.98D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000240 0.000000 -0.001239 Rot= 1.000000 0.000000 -0.000275 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.603633369 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.24D-01 9.73D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 8.76D-03 3.19D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.99D-05 1.30D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.04D-07 7.11D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.08D-10 1.80D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.50D-13 5.75D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.18D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048341 0.000021493 0.000046683 2 6 -0.000048409 -0.000021510 0.000046656 3 1 -0.000007938 -0.000001816 0.000005385 4 1 -0.000007923 0.000001812 0.000005385 5 6 0.000134010 -0.000002674 -0.000237594 6 1 0.000029735 0.000000184 -0.000017716 7 1 0.000004079 0.000000886 -0.000037525 8 6 0.000133853 0.000002795 -0.000237264 9 1 0.000029668 -0.000000132 -0.000017690 10 1 0.000004067 -0.000000901 -0.000037436 11 6 0.000080587 -0.000041275 0.000385674 12 6 0.000481935 0.000000172 -0.001561099 13 6 0.000080555 0.000041074 0.000385602 14 1 0.000044480 -0.000002833 0.000039714 15 1 -0.000030795 0.000000097 -0.000761622 16 1 -0.000583814 -0.000000008 0.000110743 17 1 0.000044468 0.000002805 0.000039703 18 8 0.000226735 0.000337757 0.000882101 19 8 0.000226707 -0.000337949 0.000881754 20 6 -0.000354546 -0.000002262 0.000036218 21 1 -0.000042223 -0.000000732 0.000003059 22 6 -0.000354651 0.000002288 0.000036208 23 1 -0.000042238 0.000000730 0.000003061 ------------------------------------------------------------------- Cartesian Forces: Max 0.001561099 RMS 0.000300549 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 = 0.000000899 at pt 32 Maximum DWI gradient std dev = 0.143939718 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 = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 7.41205 # 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 -0.795402 1.295676 0.064994 2 6 0 -0.795471 -1.295643 0.064721 3 1 0 -0.782638 -2.388390 0.100906 4 1 0 -0.782515 2.388414 0.101410 5 6 0 -2.032670 -0.777666 -0.723491 6 1 0 -2.006124 -1.166939 -1.748412 7 1 0 -2.942035 -1.168813 -0.259656 8 6 0 -2.032622 0.777929 -0.723337 9 1 0 -2.006038 1.167403 -1.748180 10 1 0 -2.941971 1.169040 -0.259439 11 6 0 0.451072 -0.778308 -0.688599 12 6 0 2.478201 -0.000073 0.020816 13 6 0 0.451119 0.778435 -0.688425 14 1 0 0.469354 -1.180807 -1.712164 15 1 0 3.061928 -0.000198 0.947906 16 1 0 3.157211 0.000012 -0.852745 17 1 0 0.469438 1.181160 -1.711902 18 8 0 1.645926 -1.139027 0.000160 19 8 0 1.645985 1.138928 0.000430 20 6 0 -0.808181 0.668429 1.439796 21 1 0 -0.799100 1.275648 2.339411 22 6 0 -0.808213 -0.668684 1.439656 23 1 0 -0.799162 -1.276093 2.339143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.591319 0.000000 3 H 3.684263 1.093421 0.000000 4 H 1.093421 3.684263 4.776804 0.000000 5 C 2.539939 1.555712 2.199236 3.502487 0.000000 6 H 3.289188 2.183963 2.531568 4.190417 1.096676 7 H 3.284378 2.174637 2.506066 4.177052 1.093199 8 C 1.555712 2.539937 3.502487 2.199236 1.555596 9 H 2.183962 3.289176 4.190404 2.531572 2.198634 10 H 2.174638 3.284388 4.177065 2.506060 2.198145 11 C 2.534366 1.545637 2.176631 3.489123 2.483987 12 C 3.520994 3.520988 4.042715 4.042726 4.637521 13 C 1.545637 2.534367 3.489123 2.176631 2.931192 14 H 3.300131 2.184099 2.512562 4.194707 2.720316 15 H 4.163871 4.163859 4.604516 4.604538 5.417837 16 H 4.259594 4.259596 4.704926 4.704924 5.249414 17 H 2.184100 3.300142 4.194717 2.512557 3.327837 18 O 3.448488 2.447267 2.732944 4.283739 3.766473 19 O 2.447266 3.448474 4.283722 2.732952 4.210689 20 C 1.511187 2.397618 3.337277 2.179516 2.875826 21 H 2.274508 3.433040 4.293756 2.499435 3.888337 22 C 2.397618 1.511187 2.179516 3.337277 2.488047 23 H 3.433040 2.274509 2.499435 4.293756 3.339116 6 7 8 9 10 6 H 0.000000 7 H 1.758501 0.000000 8 C 2.198634 2.198144 0.000000 9 H 2.334342 2.923987 1.096676 0.000000 10 H 2.923978 2.337854 1.093199 1.758500 0.000000 11 C 2.704081 3.442334 2.931181 3.308458 3.935618 12 C 4.959931 5.551899 4.637519 4.959914 5.551904 13 C 3.308488 3.935621 2.483987 2.704070 3.442334 14 H 2.475782 3.707762 3.327808 3.412177 4.389684 15 H 5.858035 6.234697 5.417839 5.858025 6.234710 16 H 5.368801 6.238486 5.249406 5.368775 6.238482 17 H 3.412230 4.389708 2.720323 2.475780 3.707763 18 O 4.049167 4.595409 4.210688 4.659738 5.142312 19 O 4.659761 5.142300 3.766472 4.049163 4.595409 20 C 3.868890 3.288910 2.488050 3.441951 2.773278 21 H 4.912579 4.162056 3.339121 4.263428 3.370057 22 C 3.441950 2.773263 2.875832 3.868888 3.288932 23 H 4.263422 3.370040 3.888344 4.912579 4.162083 11 12 13 14 15 11 C 0.000000 12 C 2.284331 0.000000 13 C 1.556743 2.284329 0.000000 14 H 1.100012 2.903932 2.210656 0.000000 15 H 3.178077 1.095552 3.178078 3.897596 0.000000 16 H 2.820622 1.106419 2.820616 3.059005 1.803170 17 H 2.210657 2.903920 1.100012 2.361967 3.897588 18 O 1.425546 1.410788 2.361858 2.078009 2.049443 19 O 2.361857 1.410788 1.425546 3.114259 2.049442 20 C 2.865106 3.641525 2.475332 3.871256 3.958127 21 H 3.866589 4.212369 3.313316 4.904937 4.297861 22 C 2.475335 3.641520 2.865101 3.439246 3.958117 23 H 3.313321 4.212360 3.866582 4.246328 4.297845 16 17 18 19 20 16 H 0.000000 17 H 3.058984 0.000000 18 O 2.075774 3.114249 0.000000 19 O 2.075774 2.078010 2.277955 0.000000 20 C 4.628916 3.439245 3.370770 2.883762 0.000000 21 H 5.241135 4.246322 4.157031 3.386439 1.085405 22 C 4.628914 3.871257 2.883777 3.370745 1.337113 23 H 5.241133 4.904936 3.386456 4.157000 2.142445 21 22 23 21 H 0.000000 22 C 2.142445 0.000000 23 H 2.551741 1.085405 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): 2.0769781 1.1434650 1.0356526 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.9562158615 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.99D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000155 0.000000 -0.001217 Rot= 1.000000 0.000000 -0.000246 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.603827169 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.24D-01 9.19D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 8.74D-03 3.18D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.96D-05 1.29D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.03D-07 6.91D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.09D-10 1.78D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.52D-13 5.63D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.23D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000040817 0.000017558 0.000083449 2 6 -0.000040880 -0.000017590 0.000083401 3 1 -0.000006553 -0.000001415 0.000008143 4 1 -0.000006542 0.000001411 0.000008148 5 6 0.000141013 -0.000004600 -0.000204999 6 1 0.000031412 0.000000679 -0.000012774 7 1 0.000006212 0.000001252 -0.000036677 8 6 0.000140934 0.000004705 -0.000204784 9 1 0.000031374 -0.000000643 -0.000012764 10 1 0.000006199 -0.000001252 -0.000036619 11 6 0.000054076 -0.000029178 0.000347769 12 6 0.000392758 0.000000120 -0.001209199 13 6 0.000054051 0.000029022 0.000347709 14 1 0.000029568 -0.000002083 0.000033528 15 1 -0.000102493 0.000000084 -0.000674353 16 1 -0.000508548 -0.000000024 0.000191300 17 1 0.000029554 0.000002063 0.000033518 18 8 0.000297542 0.000278995 0.000553236 19 8 0.000297547 -0.000279068 0.000552893 20 6 -0.000355982 0.000000528 0.000070382 21 1 -0.000047175 -0.000001310 0.000004167 22 6 -0.000356062 -0.000000560 0.000070367 23 1 -0.000047186 0.000001306 0.000004159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001209199 RMS 0.000240460 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 = 0.000000783 at pt 47 Maximum DWI gradient std dev = 0.170532655 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 = 0.26520 NET REACTION COORDINATE UP TO THIS POINT = 7.67725 # 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 -0.796085 1.296101 0.067164 2 6 0 -0.796155 -1.296069 0.066890 3 1 0 -0.784118 -2.388822 0.103373 4 1 0 -0.783992 2.388846 0.103878 5 6 0 -2.029625 -0.777706 -0.727433 6 1 0 -1.998098 -1.166952 -1.752217 7 1 0 -2.941263 -1.168737 -0.268001 8 6 0 -2.029579 0.777971 -0.727276 9 1 0 -1.998018 1.167424 -1.751980 10 1 0 -2.941198 1.168963 -0.267773 11 6 0 0.452143 -0.778851 -0.682456 12 6 0 2.481990 -0.000070 -0.002950 13 6 0 0.452189 0.778976 -0.682284 14 1 0 0.472703 -1.180577 -1.706371 15 1 0 3.099874 -0.000191 0.901113 16 1 0 3.126640 0.000017 -0.902373 17 1 0 0.472784 1.180927 -1.706111 18 8 0 1.647354 -1.137223 0.007552 19 8 0 1.647414 1.137124 0.007816 20 6 0 -0.815604 0.668401 1.441669 21 1 0 -0.811133 1.275514 2.341383 22 6 0 -0.815638 -0.668658 1.441527 23 1 0 -0.811198 -1.275961 2.341114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.592170 0.000000 3 H 3.685120 1.093428 0.000000 4 H 1.093428 3.685120 4.777668 0.000000 5 C 2.540410 1.555988 2.199369 3.502818 0.000000 6 H 3.289622 2.184145 2.531783 4.190805 1.096672 7 H 3.284745 2.174823 2.505953 4.177141 1.093191 8 C 1.555989 2.540409 3.502817 2.199369 1.555677 9 H 2.184144 3.289614 4.190796 2.531786 2.198687 10 H 2.174824 3.284752 4.177149 2.505949 2.198129 11 C 2.534844 1.545083 2.176666 3.490080 2.482176 12 C 3.525727 3.525723 4.047827 4.047835 4.635112 13 C 1.545083 2.534844 3.490080 2.176667 2.929965 14 H 3.299877 2.183528 2.512893 4.194886 2.717034 15 H 4.189790 4.189781 4.628967 4.628984 5.437688 16 H 4.243538 4.243540 4.691707 4.691704 5.217522 17 H 2.183529 3.299885 4.194895 2.512890 3.325072 18 O 3.448916 2.449386 2.736374 4.284144 3.766913 19 O 2.449385 3.448905 4.284130 2.736379 4.210437 20 C 1.511175 2.397819 3.337460 2.179590 2.875774 21 H 2.274362 3.433159 4.293807 2.499335 3.888196 22 C 2.397819 1.511175 2.179590 3.337460 2.487981 23 H 3.433159 2.274362 2.499335 4.293807 3.338983 6 7 8 9 10 6 H 0.000000 7 H 1.758540 0.000000 8 C 2.198687 2.198129 0.000000 9 H 2.334377 2.923962 1.096672 0.000000 10 H 2.923955 2.337699 1.093191 1.758540 0.000000 11 C 2.701609 3.440783 2.929957 3.306835 3.934553 12 C 4.949013 5.554071 4.635111 4.949002 5.554074 13 C 3.306856 3.934556 2.482176 2.701603 3.440783 14 H 2.471263 3.704621 3.325050 3.408761 4.386870 15 H 5.864367 6.263198 5.437690 5.864361 6.263207 16 H 5.324189 6.211913 5.217516 5.324171 6.211910 17 H 3.408800 4.386889 2.717041 2.471265 3.704623 18 O 4.048085 4.596991 4.210437 4.657907 5.142870 19 O 4.657922 5.142861 3.766913 4.048083 4.596991 20 C 3.868814 3.288840 2.487983 3.441877 2.773248 21 H 4.912443 4.161814 3.338986 4.263332 3.369900 22 C 3.441876 2.773238 2.875778 3.868813 3.288855 23 H 4.263329 3.369889 3.888201 4.912443 4.161832 11 12 13 14 15 11 C 0.000000 12 C 2.277830 0.000000 13 C 1.557827 2.277828 0.000000 14 H 1.100095 2.886603 2.211113 0.000000 15 H 3.181899 1.095039 3.181899 3.885140 0.000000 16 H 2.794268 1.106588 2.794263 3.013901 1.803685 17 H 2.211113 2.886593 1.100095 2.361504 3.885132 18 O 1.425858 1.410618 2.361379 2.078273 2.049660 19 O 2.361379 1.410618 1.425858 3.112896 2.049659 20 C 2.865943 3.661681 2.476026 3.871513 4.008763 21 H 3.867802 4.238829 3.314378 4.905603 4.358644 22 C 2.476029 3.661676 2.865939 3.439644 4.008756 23 H 3.314382 4.238822 3.867796 4.247309 4.358632 16 17 18 19 20 16 H 0.000000 17 H 3.013884 0.000000 18 O 2.075950 3.112888 0.000000 19 O 2.075950 2.078273 2.274347 0.000000 20 C 4.634929 3.439643 3.373891 2.888268 0.000000 21 H 5.258794 4.247305 4.160797 3.392513 1.085400 22 C 4.634928 3.871514 2.888282 3.373870 1.337059 23 H 5.258793 4.905602 3.392527 4.160773 2.142327 21 22 23 21 H 0.000000 22 C 2.142327 0.000000 23 H 2.551475 1.085400 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): 2.0768439 1.1421204 1.0349298 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.8946665463 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.00D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000065 0.000000 -0.001174 Rot= 1.000000 0.000000 -0.000213 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.603966237 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: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.24D-01 8.64D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 8.73D-03 3.16D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.93D-05 1.29D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.02D-07 6.71D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.11D-10 1.77D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.54D-13 5.56D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.27D-16 1.59D-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 -0.000030405 0.000010535 0.000089021 2 6 -0.000030459 -0.000010569 0.000088968 3 1 -0.000004497 -0.000000760 0.000008036 4 1 -0.000004489 0.000000757 0.000008043 5 6 0.000117232 -0.000006661 -0.000145427 6 1 0.000026142 0.000001477 -0.000004573 7 1 0.000008707 0.000001844 -0.000030163 8 6 0.000117203 0.000006744 -0.000145294 9 1 0.000026123 -0.000001452 -0.000004573 10 1 0.000008692 -0.000001836 -0.000030127 11 6 0.000028501 -0.000014577 0.000261327 12 6 0.000294967 0.000000059 -0.000768474 13 6 0.000028483 0.000014471 0.000261276 14 1 0.000016354 -0.000001499 0.000023969 15 1 -0.000169979 0.000000067 -0.000553219 16 1 -0.000409644 -0.000000037 0.000261771 17 1 0.000016342 0.000001485 0.000023960 18 8 0.000310501 0.000206553 0.000250785 19 8 0.000310511 -0.000206538 0.000250492 20 6 -0.000288910 0.000003926 0.000076378 21 1 -0.000041199 -0.000002804 0.000000737 22 6 -0.000288968 -0.000003982 0.000076346 23 1 -0.000041207 0.000002798 0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768474 RMS 0.000173050 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 = 0.000000808 at pt 13 Maximum DWI gradient std dev = 0.219987709 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 = 0.26514 NET REACTION COORDINATE UP TO THIS POINT = 7.94239 # 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 -0.796769 1.296536 0.070370 2 6 0 -0.796841 -1.296505 0.070094 3 1 0 -0.785607 -2.389260 0.106892 4 1 0 -0.785477 2.389283 0.107400 5 6 0 -2.025812 -0.777763 -0.731646 6 1 0 -1.988052 -1.166963 -1.756229 7 1 0 -2.940248 -1.168672 -0.277737 8 6 0 -2.025767 0.778031 -0.731484 9 1 0 -1.987978 1.167443 -1.755986 10 1 0 -2.940183 1.168900 -0.277500 11 6 0 0.453015 -0.779347 -0.675689 12 6 0 2.485712 -0.000068 -0.026388 13 6 0 0.453060 0.779469 -0.675518 14 1 0 0.474283 -1.180059 -1.700075 15 1 0 3.134530 -0.000185 0.855133 16 1 0 3.097544 0.000020 -0.948562 17 1 0 0.474359 1.180404 -1.699817 18 8 0 1.649930 -1.135619 0.012875 19 8 0 1.649992 1.135519 0.013132 20 6 0 -0.824746 0.668384 1.444493 21 1 0 -0.826881 1.275409 2.344285 22 6 0 -0.824782 -0.668643 1.444351 23 1 0 -0.826949 -1.275860 2.344014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.593040 0.000000 3 H 3.685994 1.093432 0.000000 4 H 1.093432 3.685994 4.778543 0.000000 5 C 2.540962 1.556358 2.199585 3.503228 0.000000 6 H 3.290052 2.184313 2.532016 4.191203 1.096665 7 H 3.285260 2.175207 2.506043 4.177369 1.093178 8 C 1.556358 2.540962 3.503228 2.199585 1.555794 9 H 2.184313 3.290048 4.191198 2.532017 2.198756 10 H 2.175207 3.285264 4.177374 2.506041 2.198140 11 C 2.535322 1.544598 2.176795 3.491032 2.479459 12 C 3.530613 3.530610 4.053089 4.053094 4.632067 13 C 1.544598 2.535322 3.491032 2.176795 2.927956 14 H 3.299026 2.182387 2.512891 4.194540 2.711120 15 H 4.213366 4.213360 4.651346 4.651356 5.454505 16 H 4.229048 4.229050 4.679904 4.679902 5.186595 17 H 2.182388 3.299032 4.194545 2.512888 3.320034 18 O 3.450366 2.452722 2.740857 4.285449 3.767420 19 O 2.452721 3.450358 4.285441 2.740861 4.210329 20 C 1.511149 2.398028 3.337648 2.179645 2.875670 21 H 2.274213 3.433306 4.293883 2.499216 3.887712 22 C 2.398027 1.511149 2.179645 3.337648 2.487839 23 H 3.433306 2.274213 2.499217 4.293883 3.338421 6 7 8 9 10 6 H 0.000000 7 H 1.758584 0.000000 8 C 2.198756 2.198140 0.000000 9 H 2.334406 2.923948 1.096665 0.000000 10 H 2.923944 2.337572 1.093178 1.758584 0.000000 11 C 2.697521 3.438630 2.927951 3.303859 3.932939 12 C 4.936452 5.556065 4.632066 4.936446 5.556067 13 C 3.303871 3.932941 2.479459 2.697518 3.438630 14 H 2.463010 3.698946 3.320020 3.402444 4.381770 15 H 5.866978 6.289013 5.454506 5.866975 6.289018 16 H 5.279911 6.186338 5.186591 5.279900 6.186335 17 H 3.402467 4.381782 2.711125 2.463012 3.698948 18 O 4.045445 4.599488 4.210330 4.654819 5.144343 19 O 4.654828 5.144338 3.767420 4.045445 4.599488 20 C 3.868643 3.288799 2.487840 3.441691 2.773238 21 H 4.911997 4.161113 3.338423 4.262866 3.369146 22 C 3.441690 2.773232 2.875672 3.868642 3.288808 23 H 4.262864 3.369140 3.887714 4.911997 4.161123 11 12 13 14 15 11 C 0.000000 12 C 2.271723 0.000000 13 C 1.558816 2.271722 0.000000 14 H 1.100177 2.870445 2.211316 0.000000 15 H 3.184499 1.094552 3.184499 3.872739 0.000000 16 H 2.770452 1.106682 2.770448 2.973021 1.804075 17 H 2.211316 2.870439 1.100177 2.360463 3.872734 18 O 1.426063 1.410514 2.360920 2.078057 2.050035 19 O 2.360920 1.410513 1.426063 3.111153 2.050035 20 C 2.867712 3.683674 2.477817 3.872018 4.058349 21 H 3.870453 4.268513 3.317141 4.907057 4.420124 22 C 2.477819 3.683671 2.867709 3.440426 4.058345 23 H 3.317143 4.268510 3.870449 4.249358 4.420117 16 17 18 19 20 16 H 0.000000 17 H 2.973009 0.000000 18 O 2.075963 3.111148 0.000000 19 O 2.075963 2.078057 2.271138 0.000000 20 C 4.643036 3.440425 3.380530 2.896780 0.000000 21 H 5.279259 4.249354 4.169308 3.404224 1.085408 22 C 4.643035 3.872019 2.896789 3.380516 1.337027 23 H 5.279259 4.907056 3.404234 4.169292 2.142248 21 22 23 21 H 0.000000 22 C 2.142248 0.000000 23 H 2.551269 1.085408 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): 2.0758512 1.1403058 1.0339749 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.7657428549 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.03D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000031 0.000000 -0.001100 Rot= 1.000000 0.000000 -0.000177 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.604042596 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.24D-01 8.13D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 8.73D-03 3.15D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.90D-05 1.33D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.01D-07 6.52D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.12D-10 1.76D-06. 58 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.56D-13 5.57D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.31D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018019 0.000001482 0.000051257 2 6 -0.000018059 -0.000001504 0.000051214 3 1 -0.000001988 0.000000048 0.000004051 4 1 -0.000001984 -0.000000049 0.000004058 5 6 0.000055219 -0.000008579 -0.000060820 6 1 0.000012246 0.000002545 0.000006569 7 1 0.000011279 0.000002703 -0.000017158 8 6 0.000055220 0.000008629 -0.000060750 9 1 0.000012238 -0.000002531 0.000006559 10 1 0.000011261 -0.000002691 -0.000017136 11 6 0.000009225 -0.000000122 0.000128441 12 6 0.000186089 -0.000000010 -0.000276340 13 6 0.000009218 0.000000071 0.000128400 14 1 0.000008073 -0.000001339 0.000012042 15 1 -0.000218192 0.000000045 -0.000404901 16 1 -0.000296465 -0.000000047 0.000308213 17 1 0.000008065 0.000001331 0.000012038 18 8 0.000247912 0.000130711 0.000027870 19 8 0.000247894 -0.000130644 0.000027681 20 6 -0.000138655 0.000008157 0.000043264 21 1 -0.000020942 -0.000005648 -0.000008892 22 6 -0.000138690 -0.000008208 0.000043241 23 1 -0.000020947 0.000005648 -0.000008898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404901 RMS 0.000105080 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 = 0.000000451 at pt 23 Maximum DWI gradient std dev = 0.342999013 at pt 135 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 = 0.26511 NET REACTION COORDINATE UP TO THIS POINT = 8.20750 # 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 -1.151224 1.370597 0.285487 2 6 0 -1.151297 -1.370635 0.285162 3 1 0 -1.005004 -2.447586 0.231515 4 1 0 -1.004874 2.447556 0.232120 5 6 0 -2.117619 -0.778560 -0.717986 6 1 0 -1.914149 -1.172025 -1.722162 7 1 0 -3.123969 -1.137991 -0.465821 8 6 0 -2.117376 0.778812 -0.718004 9 1 0 -1.913357 1.172189 -1.722108 10 1 0 -3.123720 1.138579 -0.466295 11 6 0 0.733956 -0.686757 -0.912842 12 6 0 2.554186 -0.000062 0.196899 13 6 0 0.733975 0.686981 -0.912655 14 1 0 0.400504 -1.351597 -1.696276 15 1 0 2.823167 -0.000212 1.256872 16 1 0 3.461668 -0.000037 -0.433523 17 1 0 0.400441 1.352073 -1.695836 18 8 0 1.763039 -1.144291 -0.094671 19 8 0 1.763166 1.144239 -0.094434 20 6 0 -0.849071 0.708497 1.453522 21 1 0 -0.397125 1.244835 2.283158 22 6 0 -0.849074 -0.708839 1.453353 23 1 0 -0.397071 -1.245367 2.282833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.741232 0.000000 3 H 3.821363 1.088165 0.000000 4 H 1.088167 3.821366 4.895142 0.000000 5 C 2.561201 1.513484 2.219259 3.542418 0.000000 6 H 3.328308 2.156557 2.504088 4.212763 1.097536 7 H 3.278597 2.123566 2.586761 4.223012 1.097962 8 C 1.513490 2.561205 3.542401 2.219257 1.557372 9 H 2.156537 3.328036 4.212424 2.504179 2.203498 10 H 2.123617 3.278917 4.223325 2.586641 2.179681 11 C 3.036874 2.336040 2.726545 3.762763 2.859698 12 C 3.951787 3.951818 4.319653 4.319604 4.823778 13 C 2.335990 3.036907 3.762802 2.726487 3.212054 14 H 3.707504 2.516853 2.625457 4.486353 2.761588 15 H 4.314915 4.314933 4.657884 4.657852 5.377476 16 H 4.865633 4.865645 5.136529 5.136515 5.640519 17 H 2.516673 3.707476 4.486352 2.625263 3.440408 18 O 3.868089 2.947688 3.076855 4.546372 3.947377 19 O 2.947753 3.868175 4.546450 3.076901 4.375667 20 C 1.376219 2.403996 3.387990 2.130826 2.921643 21 H 2.138965 3.376603 4.267637 2.454110 4.007629 22 C 2.404009 1.376221 2.130832 3.387995 2.515706 23 H 3.376597 2.138980 2.454143 4.267614 3.490431 6 7 8 9 10 6 H 0.000000 7 H 1.744482 0.000000 8 C 2.203497 2.179670 0.000000 9 H 2.344214 2.894956 1.097540 0.000000 10 H 2.894677 2.276570 1.097961 1.744470 0.000000 11 C 2.811217 3.909863 3.211845 3.334495 4.291028 12 C 5.002231 5.828853 4.823607 5.001570 5.828803 13 C 3.335231 4.291144 2.859462 2.810518 3.909602 14 H 2.321753 3.739193 3.440259 3.424050 4.487091 15 H 5.717513 6.295287 5.377358 5.716949 6.295364 16 H 5.650979 6.683308 5.640325 5.650262 6.683177 17 H 3.424776 4.487184 2.761192 2.320929 3.738590 18 O 4.021344 4.901086 4.375442 4.640099 5.406479 19 O 4.640822 5.406533 3.947275 4.020812 4.901017 20 C 3.841318 3.502651 2.515764 3.381175 3.007440 21 H 4.917841 4.546474 3.490475 4.283269 3.873642 22 C 3.381246 3.007083 2.921727 3.841161 3.503144 23 H 4.283327 3.873319 4.007714 4.917647 4.547034 11 12 13 14 15 11 C 0.000000 12 C 2.239713 0.000000 13 C 1.373739 2.239711 0.000000 14 H 1.080264 3.170032 2.209313 0.000000 15 H 3.089305 1.093570 3.089305 4.051743 0.000000 16 H 2.853375 1.104968 2.853396 3.576588 1.806964 17 H 2.209330 3.170068 1.080261 2.703669 4.051760 18 O 1.392032 1.421333 2.254247 2.112964 2.063845 19 O 2.254244 1.421271 1.392050 3.263731 2.063831 20 C 3.170550 3.696392 2.846979 3.965685 3.745166 21 H 3.901898 3.822628 3.435667 4.818046 3.601900 22 C 2.846990 3.696379 3.170544 3.448877 3.745145 23 H 3.435638 3.822542 3.901843 4.059646 3.601796 16 17 18 19 20 16 H 0.000000 17 H 3.576695 0.000000 18 O 2.075928 3.263776 0.000000 19 O 2.075875 2.112985 2.288530 0.000000 20 C 4.758721 3.448756 3.557084 3.067542 0.000000 21 H 4.880609 4.059557 4.003536 3.214019 1.086374 22 C 4.758697 3.965606 3.067431 3.557153 1.417336 23 H 4.880503 4.817938 3.213848 4.003528 2.170172 21 22 23 21 H 0.000000 22 C 2.170178 0.000000 23 H 2.490202 1.086373 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): 1.9490212 0.9956271 0.9245384 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.6467624961 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001103 0.000000 0.008777 Rot= 0.999998 0.000001 0.002225 0.000001 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508724595 A.U. after 15 cycles NFock= 15 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: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.54D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 7.59D-03 1.99D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.46D-05 1.35D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.92D-07 6.32D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.55D-10 2.49D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.69D-13 6.59D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.63D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003242844 0.001107729 0.002135015 2 6 -0.003242524 -0.001108300 0.002141645 3 1 -0.000165227 -0.000045858 0.000120596 4 1 -0.000166691 0.000045324 0.000120906 5 6 -0.000100674 -0.000048470 0.000161864 6 1 0.000123804 -0.000004661 0.000058291 7 1 -0.000037041 0.000029570 -0.000169927 8 6 -0.000101333 0.000050839 0.000162790 9 1 0.000121238 0.000005430 0.000058210 10 1 -0.000036255 -0.000030704 -0.000168003 11 6 0.003056032 0.000235335 -0.002970852 12 6 0.000258147 -0.000021683 0.000253730 13 6 0.003072781 -0.000235519 -0.002963983 14 1 -0.000087809 0.000125689 0.000455387 15 1 0.000035978 0.000001102 0.000021968 16 1 -0.000004237 -0.000001897 -0.000004274 17 1 -0.000078889 -0.000126714 0.000452003 18 8 0.000232243 -0.000004001 0.000319355 19 8 0.000202154 0.000027815 0.000316368 20 6 -0.000071149 0.000582463 -0.000120210 21 1 0.000150187 -0.000017921 -0.000128471 22 6 -0.000067575 -0.000582714 -0.000124117 23 1 0.000149684 0.000017145 -0.000128292 ------------------------------------------------------------------- Cartesian Forces: Max 0.003242844 RMS 0.001014988 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 = 0.000003072 at pt 1 Maximum DWI gradient std dev = 0.053344719 at pt 27 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 = 0.26550 NET REACTION COORDINATE UP TO THIS POINT = 0.26550 # 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 -1.166275 1.375368 0.296066 2 6 0 -1.166351 -1.375409 0.295756 3 1 0 -1.014031 -2.451200 0.237847 4 1 0 -1.013922 2.451171 0.238447 5 6 0 -2.118073 -0.778697 -0.717342 6 1 0 -1.907739 -1.172241 -1.720094 7 1 0 -3.127247 -1.136964 -0.474518 8 6 0 -2.117847 0.778950 -0.717347 9 1 0 -1.907043 1.172436 -1.720025 10 1 0 -3.127004 1.137514 -0.474899 11 6 0 0.748704 -0.682645 -0.925396 12 6 0 2.555376 -0.000087 0.198079 13 6 0 0.748754 0.682875 -0.925220 14 1 0 0.390632 -1.358943 -1.686278 15 1 0 2.824746 -0.000215 1.257728 16 1 0 3.462019 -0.000054 -0.433842 17 1 0 0.390710 1.359388 -1.685919 18 8 0 1.763902 -1.144461 -0.093566 19 8 0 1.764002 1.144423 -0.093316 20 6 0 -0.849606 0.711567 1.452342 21 1 0 -0.387629 1.244952 2.278293 22 6 0 -0.849599 -0.711903 1.452174 23 1 0 -0.387574 -1.245481 2.277972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750778 0.000000 3 H 3.830039 1.088063 0.000000 4 H 1.088064 3.830044 4.902371 0.000000 5 C 2.563769 1.512683 2.220037 3.544676 0.000000 6 H 3.332413 2.157448 2.503593 4.214724 1.097556 7 H 3.278875 2.120210 2.588506 4.224828 1.098066 8 C 1.512683 2.563784 3.544669 2.220026 1.557647 9 H 2.157439 3.332194 4.214436 2.503686 2.203821 10 H 2.120240 3.279154 4.225107 2.588372 2.179124 11 C 3.065051 2.374568 2.754661 3.779178 2.875922 12 C 3.968900 3.968918 4.330151 4.330148 4.825490 13 C 2.374536 3.065118 3.779228 2.754636 3.224609 14 H 3.718885 2.520502 2.620755 4.493808 2.751204 15 H 4.329581 4.329596 4.667300 4.667290 5.379442 16 H 4.883202 4.883209 5.147262 5.147283 5.641284 17 H 2.520462 3.718951 4.493858 2.620719 3.435629 18 O 3.884236 2.965012 3.087768 4.555777 3.948748 19 O 2.965043 3.884315 4.555836 3.087802 4.377020 20 C 1.370360 2.406967 3.391922 2.127619 2.921887 21 H 2.133663 3.376855 4.268178 2.451158 4.007919 22 C 2.406984 1.370356 2.127624 3.391927 2.514018 23 H 3.376859 2.133671 2.451187 4.268162 3.490619 6 7 8 9 10 6 H 0.000000 7 H 1.743532 0.000000 8 C 2.203813 2.179123 0.000000 9 H 2.344677 2.893702 1.097558 0.000000 10 H 2.893455 2.274477 1.098064 1.743520 0.000000 11 C 2.815659 3.928447 3.224386 3.335529 4.305466 12 C 4.997271 5.834130 4.825341 4.996711 5.834079 13 C 3.336200 4.305615 2.875734 2.815074 3.928229 14 H 2.306189 3.727346 3.435387 3.418820 4.480346 15 H 5.712922 6.302308 5.379335 5.712438 6.302360 16 H 5.644711 6.686751 5.641111 5.644097 6.686626 17 H 3.419529 4.480545 2.750982 2.305599 3.726944 18 O 4.015882 4.905967 4.376824 4.635646 5.410525 19 O 4.636272 5.410578 3.948638 4.015413 4.905873 20 C 3.838323 3.509630 2.514066 3.375573 3.013674 21 H 4.913313 4.555984 3.490654 4.277899 3.885329 22 C 3.375626 3.013386 2.921972 3.838199 3.510061 23 H 4.277942 3.885072 4.008005 4.913155 4.556472 11 12 13 14 15 11 C 0.000000 12 C 2.234310 0.000000 13 C 1.365520 2.234306 0.000000 14 H 1.079137 3.175438 2.208276 0.000000 15 H 3.088962 1.093351 3.088951 4.054408 0.000000 16 H 2.840710 1.105136 2.840713 3.584493 1.807631 17 H 2.208269 3.175437 1.079133 2.718331 4.054394 18 O 1.391345 1.421647 2.249740 2.113907 2.064143 19 O 2.249747 1.421649 1.391337 3.269635 2.064145 20 C 3.186230 3.697773 2.865027 3.959310 3.747715 21 H 3.907749 3.812964 3.445256 4.806639 3.593236 22 C 2.865008 3.697742 3.186242 3.436090 3.747682 23 H 3.445211 3.812862 3.907715 4.041504 3.593130 16 17 18 19 20 16 H 0.000000 17 H 3.584510 0.000000 18 O 2.075827 3.269633 0.000000 19 O 2.075824 2.113888 2.288884 0.000000 20 C 4.759643 3.436094 3.558805 3.067143 0.000000 21 H 4.870884 4.041520 3.995509 3.203772 1.086331 22 C 4.759605 3.959324 3.067052 3.558848 1.423470 23 H 4.870769 4.806610 3.203630 3.995489 2.173747 21 22 23 21 H 0.000000 22 C 2.173746 0.000000 23 H 2.490433 1.086331 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): 1.9428563 0.9915175 0.9211167 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 647.9399492165 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.98D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000121 -0.000001 0.000117 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.509650119 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.47D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 8.14D-03 2.14D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.61D-05 1.23D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.66D-07 5.97D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.59D-10 2.46D-06. 56 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.74D-13 6.68D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.63D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.005723632 0.001871582 0.003832038 2 6 -0.005723745 -0.001872268 0.003833225 3 1 -0.000318062 -0.000110183 0.000219635 4 1 -0.000318094 0.000110315 0.000219470 5 6 -0.000243301 -0.000077000 0.000293180 6 1 0.000213577 -0.000005625 0.000093547 7 1 -0.000084897 0.000043966 -0.000297184 8 6 -0.000246186 0.000076245 0.000296279 9 1 0.000212590 0.000006067 0.000093620 10 1 -0.000085378 -0.000044295 -0.000296023 11 6 0.005501954 0.000827998 -0.005011984 12 6 0.000474397 -0.000000462 0.000469866 13 6 0.005504592 -0.000828432 -0.005012107 14 1 -0.000194873 0.000019176 0.000545180 15 1 0.000056971 -0.000000154 0.000032269 16 1 0.000000454 0.000000044 -0.000009107 17 1 -0.000195195 -0.000017499 0.000542793 18 8 0.000453157 -0.000042132 0.000544794 19 8 0.000452598 0.000040829 0.000548078 20 6 -0.000143556 0.001006394 -0.000287828 21 1 0.000274757 -0.000010777 -0.000181093 22 6 -0.000143045 -0.001004820 -0.000287622 23 1 0.000274917 0.000011032 -0.000181029 ------------------------------------------------------------------- Cartesian Forces: Max 0.005723745 RMS 0.001783984 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 = 0.000003673 at pt 14 Maximum DWI gradient std dev = 0.032939866 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 = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 0.53092 # 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 -1.181423 1.380161 0.306451 2 6 0 -1.181499 -1.380203 0.306144 3 1 0 -1.024508 -2.455067 0.244869 4 1 0 -1.024401 2.455037 0.245466 5 6 0 -2.118786 -0.778844 -0.716571 6 1 0 -1.901089 -1.172377 -1.717766 7 1 0 -3.130804 -1.135984 -0.483671 8 6 0 -2.118566 0.779096 -0.716569 9 1 0 -1.900420 1.172580 -1.717688 10 1 0 -3.130563 1.136523 -0.484025 11 6 0 0.763576 -0.679131 -0.938083 12 6 0 2.556629 -0.000088 0.199327 13 6 0 0.763629 0.679364 -0.937911 14 1 0 0.381935 -1.365542 -1.676762 15 1 0 2.826398 -0.000218 1.258656 16 1 0 3.462379 -0.000053 -0.434125 17 1 0 0.382026 1.365988 -1.676412 18 8 0 1.764893 -1.144601 -0.092490 19 8 0 1.764993 1.144561 -0.092235 20 6 0 -0.850045 0.714385 1.451352 21 1 0 -0.378728 1.245102 2.273690 22 6 0 -0.850038 -0.714717 1.451184 23 1 0 -0.378669 -1.245625 2.273369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.760364 0.000000 3 H 3.838930 1.087995 0.000000 4 H 1.087996 3.838936 4.910104 0.000000 5 C 2.566423 1.511981 2.220706 3.546996 0.000000 6 H 3.336288 2.158057 2.503123 4.216751 1.097566 7 H 3.279537 2.117366 2.589832 4.226583 1.098167 8 C 1.511981 2.566439 3.546990 2.220695 1.557941 9 H 2.158051 3.336082 4.216476 2.503213 2.204081 10 H 2.117395 3.279806 4.226851 2.589702 2.178624 11 C 3.093957 2.413073 2.783985 3.797454 2.892581 12 C 3.986175 3.986192 4.342066 4.342066 4.827508 13 C 2.413043 3.094028 3.797507 2.783962 3.237851 14 H 3.730430 2.525165 2.618742 4.502174 2.742223 15 H 4.344510 4.344523 4.677983 4.677979 5.381694 16 H 4.900851 4.900858 5.159484 5.159506 5.642312 17 H 2.525138 3.730510 4.502235 2.618718 3.431569 18 O 3.900558 2.982557 3.100306 4.566374 3.950471 19 O 2.982587 3.900635 4.566430 3.100340 4.378701 20 C 1.365235 2.410116 3.395801 2.124719 2.922212 21 H 2.128988 3.377559 4.269005 2.448373 4.008220 22 C 2.410133 1.365231 2.124725 3.395806 2.512567 23 H 3.377562 2.128996 2.448402 4.268988 3.490793 6 7 8 9 10 6 H 0.000000 7 H 1.742559 0.000000 8 C 2.204073 2.178623 0.000000 9 H 2.344956 2.892423 1.097568 0.000000 10 H 2.892186 2.272507 1.098166 1.742549 0.000000 11 C 2.819865 3.947328 3.237629 3.336689 4.320543 12 C 4.992069 5.839831 4.827364 4.991530 5.839778 13 C 3.337340 4.320697 2.892401 2.819302 3.947117 14 H 2.291548 3.716920 3.431319 3.413631 4.474438 15 H 5.708080 6.309827 5.381591 5.707616 6.309874 16 H 5.638161 6.690504 5.642145 5.637571 6.690380 17 H 3.414326 4.474648 2.742026 2.290997 3.716548 18 O 4.010202 4.911308 4.378509 4.630887 5.415009 19 O 4.631491 5.415066 3.950366 4.009754 4.911215 20 C 3.835084 3.517106 2.512611 3.369873 3.020703 21 H 4.908514 4.565800 3.490824 4.272225 3.897356 22 C 3.369926 3.020434 2.922293 3.834963 3.517516 23 H 4.272269 3.897119 4.008300 4.908357 4.566265 11 12 13 14 15 11 C 0.000000 12 C 2.229313 0.000000 13 C 1.358495 2.229308 0.000000 14 H 1.078173 3.180168 2.207541 0.000000 15 H 3.088984 1.093140 3.088974 4.056623 0.000000 16 H 2.828189 1.105280 2.828191 3.591357 1.808308 17 H 2.207538 3.180166 1.078173 2.731530 4.056612 18 O 1.390800 1.421940 2.245911 2.114547 2.064461 19 O 2.245918 1.421941 1.390794 3.274782 2.064463 20 C 3.202352 3.699117 2.883357 3.953349 3.750203 21 H 3.914463 3.803919 3.455347 4.795847 3.585240 22 C 2.883334 3.699084 3.202367 3.424234 3.750168 23 H 3.455295 3.803812 3.914428 4.024480 3.585127 16 17 18 19 20 16 H 0.000000 17 H 3.591367 0.000000 18 O 2.075611 3.274781 0.000000 19 O 2.075608 2.114532 2.289162 0.000000 20 C 4.760509 3.424251 3.560503 3.066943 0.000000 21 H 4.861766 4.024509 3.988057 3.194253 1.086297 22 C 4.760470 3.953375 3.066855 3.560540 1.429101 23 H 4.861648 4.795827 3.194113 3.988027 2.177049 21 22 23 21 H 0.000000 22 C 2.177048 0.000000 23 H 2.490727 1.086297 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): 1.9364540 0.9872175 0.9175525 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 647.1845650948 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.90D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000141 0.000000 0.000125 Rot= 1.000000 0.000000 0.000001 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.511011014 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: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.40D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 8.63D-03 2.28D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.71D-05 1.19D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.63D-07 5.53D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.64D-10 2.37D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.75D-13 6.72D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.64D-16 2.13D-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 -0.007534901 0.002421824 0.004971698 2 6 -0.007534682 -0.002422477 0.004972600 3 1 -0.000479474 -0.000163114 0.000315560 4 1 -0.000479542 0.000163059 0.000315418 5 6 -0.000458060 -0.000096737 0.000434060 6 1 0.000287891 -0.000001801 0.000125807 7 1 -0.000129573 0.000051310 -0.000405911 8 6 -0.000460564 0.000096002 0.000437123 9 1 0.000286990 0.000002087 0.000126152 10 1 -0.000129708 -0.000051696 -0.000404941 11 6 0.007287516 0.001022048 -0.006507415 12 6 0.000653512 -0.000000540 0.000655561 13 6 0.007288755 -0.001020501 -0.006508626 14 1 -0.000224462 -0.000034215 0.000576500 15 1 0.000073006 -0.000000117 0.000044844 16 1 0.000007410 -0.000000014 -0.000005839 17 1 -0.000224062 0.000034215 0.000576125 18 8 0.000703157 -0.000041191 0.000684182 19 8 0.000702805 0.000039929 0.000686944 20 6 -0.000156113 0.001219481 -0.000336325 21 1 0.000337962 -0.000005289 -0.000208656 22 6 -0.000155916 -0.001217789 -0.000336188 23 1 0.000338053 0.000005524 -0.000208674 ------------------------------------------------------------------- Cartesian Forces: Max 0.007534901 RMS 0.002337388 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 = 0.000003360 at pt 28 Maximum DWI gradient std dev = 0.019573637 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 = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 0.79636 # 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 -1.196671 1.384937 0.316628 2 6 0 -1.196746 -1.384981 0.316322 3 1 0 -1.036715 -2.459217 0.252714 4 1 0 -1.036609 2.459186 0.253308 5 6 0 -2.119821 -0.778995 -0.715669 6 1 0 -1.894150 -1.172384 -1.715160 7 1 0 -3.134695 -1.135097 -0.493370 8 6 0 -2.119606 0.779246 -0.715662 9 1 0 -1.893500 1.172593 -1.715073 10 1 0 -3.134455 1.135627 -0.493704 11 6 0 0.778561 -0.676227 -0.950866 12 6 0 2.557966 -0.000089 0.200680 13 6 0 0.778614 0.676464 -0.950696 14 1 0 0.374891 -1.371288 -1.668245 15 1 0 2.828046 -0.000221 1.259724 16 1 0 3.462851 -0.000054 -0.434215 17 1 0 0.374992 1.371733 -1.667899 18 8 0 1.766068 -1.144694 -0.091471 19 8 0 1.766167 1.144653 -0.091212 20 6 0 -0.850389 0.716919 1.450552 21 1 0 -0.370605 1.245289 2.269456 22 6 0 -0.850381 -0.717248 1.450384 23 1 0 -0.370545 -1.245807 2.269135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.769918 0.000000 3 H 3.848011 1.087952 0.000000 4 H 1.087952 3.848017 4.918403 0.000000 5 C 2.569134 1.511387 2.221268 3.549378 0.000000 6 H 3.339840 2.158353 2.502731 4.218833 1.097572 7 H 3.280641 2.115109 2.590648 4.228282 1.098269 8 C 1.511388 2.569151 3.549373 2.221258 1.558241 9 H 2.158349 3.339643 4.218568 2.502820 2.204252 10 H 2.115136 3.280903 4.228541 2.590520 2.178195 11 C 3.123536 2.451517 2.814761 3.817813 2.909724 12 C 4.003628 4.003644 4.355657 4.355660 4.829915 13 C 2.451489 3.123610 3.817867 2.814740 3.251850 14 H 3.742500 2.531548 2.620363 4.511899 2.735288 15 H 4.359637 4.359647 4.690107 4.690107 5.384241 16 H 4.918649 4.918656 5.173533 5.173557 5.643775 17 H 2.531531 3.742588 4.511967 2.620345 3.428770 18 O 3.917065 3.000383 3.114807 4.578408 3.952656 19 O 3.000413 3.917141 4.578461 3.114843 4.380785 20 C 1.360861 2.413384 3.399613 2.122161 2.922624 21 H 2.124953 3.378692 4.270165 2.445804 4.008548 22 C 2.413400 1.360858 2.122166 3.399618 2.511390 23 H 3.378695 2.124960 2.445833 4.270148 3.490979 6 7 8 9 10 6 H 0.000000 7 H 1.741583 0.000000 8 C 2.204243 2.178194 0.000000 9 H 2.344978 2.891117 1.097574 0.000000 10 H 2.890887 2.270725 1.098268 1.741573 0.000000 11 C 2.823774 3.966539 3.251629 3.337972 4.336301 12 C 4.986588 5.846053 4.829775 4.986065 5.845997 13 C 3.338610 4.336461 2.909551 2.823227 3.966332 14 H 2.278226 3.708545 3.428516 3.408683 4.469864 15 H 5.702898 6.317876 5.384141 5.702447 6.317917 16 H 5.631398 6.694732 5.643611 5.630825 6.694607 17 H 3.409366 4.470081 2.735108 2.277705 3.708193 18 O 4.004289 4.917224 4.380596 4.625834 5.420035 19 O 4.626423 5.420096 3.952555 4.003857 4.917131 20 C 3.831532 3.525174 2.511430 3.364060 3.028598 21 H 4.903417 4.575985 3.491007 4.266259 3.909724 22 C 3.364115 3.028344 2.922701 3.831411 3.525566 23 H 4.266306 3.909503 4.008623 4.903260 4.576429 11 12 13 14 15 11 C 0.000000 12 C 2.224748 0.000000 13 C 1.352692 2.224743 0.000000 14 H 1.077354 3.184162 2.207070 0.000000 15 H 3.089350 1.092940 3.089341 4.058423 0.000000 16 H 2.815946 1.105400 2.815946 3.597028 1.808980 17 H 2.207068 3.184157 1.077353 2.743021 4.058412 18 O 1.390393 1.422173 2.242755 2.114932 2.064787 19 O 2.242761 1.422175 1.390386 3.279122 2.064788 20 C 3.218872 3.700427 2.901944 3.948267 3.752543 21 H 3.922152 3.795699 3.466071 4.786202 3.578019 22 C 2.901919 3.700393 3.218889 3.413928 3.752506 23 H 3.466016 3.795589 3.922117 4.009286 3.577901 16 17 18 19 20 16 H 0.000000 17 H 3.597033 0.000000 18 O 2.075271 3.279120 0.000000 19 O 2.075269 2.114917 2.289347 0.000000 20 C 4.761348 3.413953 3.562202 3.066978 0.000000 21 H 4.853463 4.009323 3.981378 3.185699 1.086265 22 C 4.761308 3.948300 3.066893 3.562235 1.434166 23 H 4.853342 4.786186 3.185560 3.981340 2.180050 21 22 23 21 H 0.000000 22 C 2.180049 0.000000 23 H 2.491095 1.086264 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): 1.9298330 0.9826939 0.9138284 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 646.3752764953 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.84D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000161 0.000000 0.000128 Rot= 1.000000 0.000000 0.000011 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.512669859 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 9.06D-03 2.39D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.77D-05 1.18D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.63D-07 5.26D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.64D-10 2.34D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.73D-13 6.67D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.65D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 -0.008726857 0.002742206 0.005646912 2 6 -0.008726544 -0.002742925 0.005647598 3 1 -0.000636401 -0.000205558 0.000402288 4 1 -0.000636476 0.000205503 0.000402156 5 6 -0.000724253 -0.000110609 0.000569340 6 1 0.000342444 0.000005112 0.000155455 7 1 -0.000166635 0.000052540 -0.000490952 8 6 -0.000726443 0.000109742 0.000572340 9 1 0.000341645 -0.000004874 0.000155836 10 1 -0.000166703 -0.000052894 -0.000490073 11 6 0.008478455 0.000995879 -0.007466882 12 6 0.000805773 -0.000000565 0.000816655 13 6 0.008479421 -0.000994151 -0.007467772 14 1 -0.000194453 -0.000058232 0.000541974 15 1 0.000081138 -0.000000111 0.000057955 16 1 0.000018573 -0.000000020 0.000004712 17 1 -0.000194120 0.000058257 0.000541704 18 8 0.000961867 -0.000015880 0.000731337 19 8 0.000961761 0.000014672 0.000733770 20 6 -0.000141352 0.001267134 -0.000320085 21 1 0.000355193 0.000000143 -0.000212062 22 6 -0.000141303 -0.001265451 -0.000320107 23 1 0.000355270 0.000000081 -0.000212100 ------------------------------------------------------------------- Cartesian Forces: Max 0.008726857 RMS 0.002694355 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 = 0.000002862 at pt 28 Maximum DWI gradient std dev = 0.013952900 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 = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 1.06180 # 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 -1.211999 1.389635 0.326599 2 6 0 -1.212073 -1.389680 0.326295 3 1 0 -1.050774 -2.463631 0.261439 4 1 0 -1.050669 2.463599 0.262030 5 6 0 -2.121228 -0.779146 -0.714631 6 1 0 -1.886958 -1.172252 -1.712257 7 1 0 -3.138928 -1.134341 -0.503585 8 6 0 -2.121016 0.779395 -0.714618 9 1 0 -1.886323 1.172465 -1.712161 10 1 0 -3.138688 1.134864 -0.503903 11 6 0 0.793643 -0.673881 -0.963687 12 6 0 2.559414 -0.000090 0.202156 13 6 0 0.793698 0.674120 -0.963519 14 1 0 0.369778 -1.376160 -1.661103 15 1 0 2.829624 -0.000223 1.260973 16 1 0 3.463530 -0.000054 -0.434008 17 1 0 0.369887 1.376605 -1.660760 18 8 0 1.767458 -1.144732 -0.090543 19 8 0 1.767557 1.144689 -0.090281 20 6 0 -0.850654 0.719162 1.449923 21 1 0 -0.363353 1.245510 2.265648 22 6 0 -0.850646 -0.719488 1.449755 23 1 0 -0.363291 -1.246023 2.265325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.779316 0.000000 3 H 3.857188 1.087930 0.000000 4 H 1.087931 3.857194 4.927229 0.000000 5 C 2.571861 1.510907 2.221727 3.551810 0.000000 6 H 3.343018 2.158341 2.502466 4.220972 1.097576 7 H 3.282182 2.113450 2.590881 4.229913 1.098370 8 C 1.510907 2.571880 3.551805 2.221717 1.558541 9 H 2.158338 3.342829 4.220714 2.502554 2.204321 10 H 2.113475 3.282438 4.230165 2.590756 2.177858 11 C 3.153654 2.489843 2.847106 3.840267 2.927385 12 C 4.021240 4.021255 4.371041 4.371046 4.832788 13 C 2.489817 3.153730 3.840323 2.847085 3.266607 14 H 3.755343 2.540116 2.626162 4.523257 2.730814 15 H 4.374868 4.374875 4.703714 4.703719 5.387083 16 H 4.936631 4.936637 5.189585 5.189609 5.645817 17 H 2.540104 3.755438 4.523332 2.626149 3.427546 18 O 3.933724 3.018503 3.131423 4.591971 3.955378 19 O 3.018533 3.933797 4.592022 3.131460 4.383332 20 C 1.357189 2.416688 3.403338 2.119943 2.923111 21 H 2.121528 3.380184 4.271665 2.443487 4.008917 22 C 2.416703 1.357185 2.119948 3.403343 2.510479 23 H 3.380186 2.121535 2.443514 4.271648 3.491197 6 7 8 9 10 6 H 0.000000 7 H 1.740618 0.000000 8 C 2.204312 2.177858 0.000000 9 H 2.344717 2.889814 1.097578 0.000000 10 H 2.889590 2.269205 1.098369 1.740609 0.000000 11 C 2.827429 3.986080 3.266387 3.339375 4.352722 12 C 4.980880 5.852837 4.832649 4.980369 5.852778 13 C 3.340003 4.352887 2.927216 2.826894 3.985874 14 H 2.266507 3.702613 3.427288 3.404128 4.466955 15 H 5.697358 6.326413 5.386984 5.696918 6.326449 16 H 5.624561 6.699545 5.645657 5.624003 6.699418 17 H 3.404801 4.467178 2.730649 2.266009 3.702277 18 O 3.998183 4.923752 4.383146 4.620515 5.425651 19 O 4.621093 5.425716 3.955280 3.997763 4.923659 20 C 3.827631 3.533818 2.510516 3.358105 3.037326 21 H 4.898027 4.586519 3.491222 4.260016 3.922390 22 C 3.358163 3.037084 2.923184 3.827509 3.534195 23 H 4.260066 3.922181 4.008988 4.897868 4.586947 11 12 13 14 15 11 C 0.000000 12 C 2.220615 0.000000 13 C 1.348001 2.220610 0.000000 14 H 1.076683 3.187446 2.206803 0.000000 15 H 3.090007 1.092751 3.089999 4.059874 0.000000 16 H 2.804086 1.105500 2.804085 3.601490 1.809640 17 H 2.206801 3.187440 1.076683 2.752764 4.059863 18 O 1.390107 1.422348 2.240205 2.115119 2.065113 19 O 2.240210 1.422349 1.390101 3.282674 2.065114 20 C 3.235706 3.701730 2.920723 3.944403 3.754685 21 H 3.930814 3.788414 3.477466 4.778076 3.571599 22 C 2.920697 3.701695 3.235723 3.405597 3.754646 23 H 3.477408 3.788300 3.930777 3.996395 3.571477 16 17 18 19 20 16 H 0.000000 17 H 3.601491 0.000000 18 O 2.074829 3.282670 0.000000 19 O 2.074827 2.115105 2.289421 0.000000 20 C 4.762210 3.405628 3.563936 3.067300 0.000000 21 H 4.846091 3.996437 3.975581 3.178261 1.086237 22 C 4.762170 3.944440 3.067217 3.563967 1.438650 23 H 4.845967 4.778062 3.178123 3.975538 2.182740 21 22 23 21 H 0.000000 22 C 2.182739 0.000000 23 H 2.491533 1.086236 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): 1.9230644 0.9779330 0.9099413 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 645.5138985244 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.79D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000180 0.000000 0.000128 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.514509002 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.24D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 9.44D-03 2.48D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.79D-05 1.18D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.63D-07 5.13D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.60D-10 2.34D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.68D-13 6.51D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.62D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.009393638 0.002856829 0.005957200 2 6 -0.009393288 -0.002857562 0.005957746 3 1 -0.000777941 -0.000234784 0.000475890 4 1 -0.000778021 0.000234726 0.000475764 5 6 -0.001017636 -0.000117026 0.000690968 6 1 0.000376850 0.000013694 0.000181302 7 1 -0.000195113 0.000048333 -0.000550076 8 6 -0.001019589 0.000116066 0.000693873 9 1 0.000376126 -0.000013497 0.000181697 10 1 -0.000195140 -0.000048660 -0.000549267 11 6 0.009164053 0.000852769 -0.007961706 12 6 0.000936641 -0.000000592 0.000954108 13 6 0.009164878 -0.000850919 -0.007962381 14 1 -0.000120471 -0.000061095 0.000456158 15 1 0.000080690 -0.000000107 0.000071764 16 1 0.000034923 -0.000000026 0.000023190 17 1 -0.000120164 0.000061136 0.000455943 18 8 0.001220205 0.000026167 0.000692670 19 8 0.001220288 -0.000027289 0.000694855 20 6 -0.000119664 0.001202611 -0.000271818 21 1 0.000337819 0.000004912 -0.000197949 22 6 -0.000119692 -0.001200981 -0.000271933 23 1 0.000337883 -0.000004704 -0.000197997 ------------------------------------------------------------------- Cartesian Forces: Max 0.009393638 RMS 0.002887845 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 = 0.000002310 at pt 28 Maximum DWI gradient std dev = 0.010620793 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 = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 1.32724 # 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 -1.227379 1.394187 0.336372 2 6 0 -1.227453 -1.394234 0.336067 3 1 0 -1.066728 -2.468259 0.271059 4 1 0 -1.066626 2.468226 0.271648 5 6 0 -2.123049 -0.779291 -0.713450 6 1 0 -1.879578 -1.171973 -1.709042 7 1 0 -3.143495 -1.133752 -0.514241 8 6 0 -2.122840 0.779538 -0.713433 9 1 0 -1.878957 1.172189 -1.708938 10 1 0 -3.143254 1.134269 -0.514545 11 6 0 0.808805 -0.672020 -0.976482 12 6 0 2.560996 -0.000091 0.203776 13 6 0 0.808862 0.672263 -0.976315 14 1 0 0.366812 -1.380168 -1.655657 15 1 0 2.831051 -0.000225 1.262448 16 1 0 3.464518 -0.000055 -0.433379 17 1 0 0.366927 1.380613 -1.655316 18 8 0 1.769095 -1.144709 -0.089746 19 8 0 1.769195 1.144665 -0.089482 20 6 0 -0.850867 0.721121 1.449441 21 1 0 -0.357046 1.245764 2.262308 22 6 0 -0.850860 -0.721445 1.449273 23 1 0 -0.356983 -1.246274 2.261985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.788421 0.000000 3 H 3.866337 1.087928 0.000000 4 H 1.087929 3.866343 4.936485 0.000000 5 C 2.574560 1.510541 2.222090 3.554267 0.000000 6 H 3.345782 2.158040 2.502375 4.223159 1.097580 7 H 3.284132 2.112367 2.590475 4.231460 1.098470 8 C 1.510541 2.574578 3.554262 2.222080 1.558829 9 H 2.158038 3.345599 4.222909 2.502461 2.204281 10 H 2.112390 3.284381 4.231706 2.590352 2.177634 11 C 3.184155 2.527989 2.881052 3.864740 2.945584 12 C 4.038982 4.038995 4.388253 4.388261 4.836190 13 C 2.527963 3.184232 3.864797 2.881033 3.282104 14 H 3.769174 2.551244 2.636516 4.536451 2.729142 15 H 4.390086 4.390090 4.718763 4.718772 5.390196 16 H 4.954828 4.954833 5.207730 5.207757 5.648588 17 H 2.551238 3.769275 4.536530 2.636506 3.428160 18 O 3.950497 3.036920 3.150216 4.607084 3.958702 19 O 3.036950 3.950569 4.607132 3.150255 4.386400 20 C 1.354143 2.419947 3.406952 2.118047 2.923658 21 H 2.118665 3.381952 4.273486 2.441443 4.009332 22 C 2.419961 1.354139 2.118052 3.406956 2.509816 23 H 3.381954 2.118671 2.441469 4.273469 3.491457 6 7 8 9 10 6 H 0.000000 7 H 1.739682 0.000000 8 C 2.204271 2.177635 0.000000 9 H 2.344163 2.888550 1.097581 0.000000 10 H 2.888330 2.268021 1.098469 1.739672 0.000000 11 C 2.830902 4.005938 3.281884 3.340908 4.369764 12 C 4.975026 5.860201 4.836054 4.974524 5.860138 13 C 3.341528 4.369934 2.945419 2.830376 4.005733 14 H 2.256649 3.699433 3.427899 3.400124 4.465993 15 H 5.691465 6.335353 5.390099 5.691033 6.335384 16 H 5.617835 6.705046 5.648431 5.617288 6.704918 17 H 3.400790 4.466223 2.728989 2.256172 3.699110 18 O 3.991952 4.930908 4.386215 4.614985 5.431884 19 O 4.615554 5.431954 3.958607 3.991542 4.930815 20 C 3.823358 3.542985 2.509851 3.351983 3.046796 21 H 4.892359 4.597349 3.491479 4.253518 3.935263 22 C 3.352042 3.046565 2.923727 3.823235 3.543349 23 H 4.253571 3.935066 4.009399 4.892197 4.597761 11 12 13 14 15 11 C 0.000000 12 C 2.216905 0.000000 13 C 1.344283 2.216901 0.000000 14 H 1.076155 3.190070 2.206668 0.000000 15 H 3.090889 1.092573 3.090882 4.061041 0.000000 16 H 2.792724 1.105585 2.792723 3.604783 1.810279 17 H 2.206666 3.190063 1.076154 2.760781 4.061030 18 O 1.389925 1.422467 2.238178 2.115164 2.065435 19 O 2.238183 1.422468 1.389920 3.285478 2.065436 20 C 3.252762 3.703058 2.939623 3.942054 3.756571 21 H 3.940415 3.782153 3.489545 4.771786 3.565974 22 C 2.939595 3.703022 3.252779 3.399593 3.756531 23 H 3.489484 3.782036 3.940376 3.986192 3.565848 16 17 18 19 20 16 H 0.000000 17 H 3.604780 0.000000 18 O 2.074313 3.285474 0.000000 19 O 2.074311 2.115151 2.289374 0.000000 20 C 4.763156 3.399628 3.565757 3.067963 0.000000 21 H 4.839747 3.986239 3.970768 3.172072 1.086215 22 C 4.763115 3.942097 3.067882 3.565785 1.442566 23 H 4.839620 4.771774 3.171934 3.970720 2.185130 21 22 23 21 H 0.000000 22 C 2.185129 0.000000 23 H 2.492038 1.086214 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): 1.9162291 0.9729278 0.9058911 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 644.6044283233 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.74D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000198 0.000000 0.000127 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.516434337 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.16D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 9.77D-03 2.55D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.78D-05 1.17D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.61D-07 4.98D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.54D-10 2.31D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.61D-13 6.25D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.57D-16 1.93D-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 -0.009640888 0.002802314 0.005997923 2 6 -0.009640516 -0.002803020 0.005998361 3 1 -0.000895335 -0.000249447 0.000533438 4 1 -0.000895415 0.000249382 0.000533315 5 6 -0.001313360 -0.000115772 0.000793915 6 1 0.000392015 0.000022708 0.000202647 7 1 -0.000214563 0.000039946 -0.000583085 8 6 -0.001315133 0.000114751 0.000796703 9 1 0.000391353 -0.000022548 0.000203040 10 1 -0.000214566 -0.000040252 -0.000582337 11 6 0.009446260 0.000671763 -0.008079726 12 6 0.001047542 -0.000000609 0.001070246 13 6 0.009447024 -0.000669867 -0.008080235 14 1 -0.000021227 -0.000052796 0.000336513 15 1 0.000071754 -0.000000105 0.000086225 16 1 0.000056291 -0.000000034 0.000049142 17 1 -0.000020948 0.000052862 0.000336332 18 8 0.001469614 0.000074399 0.000581191 19 8 0.001469853 -0.000075424 0.000583156 20 6 -0.000107253 0.001075195 -0.000215650 21 1 0.000297394 0.000008987 -0.000172632 22 6 -0.000107336 -0.001073633 -0.000215802 23 1 0.000297440 -0.000008800 -0.000172682 ------------------------------------------------------------------- Cartesian Forces: Max 0.009640888 RMS 0.002953440 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 = 0.000001781 at pt 33 Maximum DWI gradient std dev = 0.008307768 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 = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 1.59268 # 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 -1.242781 1.398525 0.345949 2 6 0 -1.242854 -1.398573 0.345645 3 1 0 -1.084538 -2.473023 0.281550 4 1 0 -1.084436 2.472989 0.282137 5 6 0 -2.125315 -0.779424 -0.712122 6 1 0 -1.872101 -1.171549 -1.705507 7 1 0 -3.148371 -1.133364 -0.525222 8 6 0 -2.125110 0.779670 -0.712101 9 1 0 -1.871492 1.171767 -1.705395 10 1 0 -3.148129 1.133875 -0.525512 11 6 0 0.824027 -0.670568 -0.989185 12 6 0 2.562732 -0.000092 0.205557 13 6 0 0.824085 0.670814 -0.989019 14 1 0 0.366130 -1.383363 -1.652143 15 1 0 2.832230 -0.000227 1.264200 16 1 0 3.465922 -0.000055 -0.432194 17 1 0 0.366251 1.383810 -1.651803 18 8 0 1.771013 -1.144627 -0.089123 19 8 0 1.771113 1.144582 -0.088857 20 6 0 -0.851063 0.722813 1.449078 21 1 0 -0.351739 1.246054 2.259461 22 6 0 -0.851056 -0.723135 1.448910 23 1 0 -0.351675 -1.246561 2.259137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.797098 0.000000 3 H 3.875317 1.087941 0.000000 4 H 1.087942 3.875322 4.946013 0.000000 5 C 2.577178 1.510283 2.222360 3.556708 0.000000 6 H 3.348103 2.157480 2.502497 4.225376 1.097585 7 H 3.286438 2.111809 2.589397 4.232900 1.098566 8 C 1.510283 2.577197 3.556704 2.222351 1.559094 9 H 2.157477 3.347925 4.225133 2.502583 2.204124 10 H 2.111832 3.286682 4.233140 2.589276 2.177540 11 C 3.214876 2.565884 2.916545 3.891072 2.964327 12 C 4.056817 4.056829 4.407237 4.407247 4.840173 13 C 2.565860 3.214954 3.891131 2.916526 3.298306 14 H 3.784160 2.565194 2.651597 4.551597 2.730509 15 H 4.405156 4.405159 4.735123 4.735136 5.393538 16 H 4.973270 4.973275 5.227971 5.228000 5.652231 17 H 2.565192 3.784267 4.551682 2.651590 3.430814 18 O 3.967350 3.055636 3.171152 4.623697 3.962686 19 O 3.055667 3.967421 4.623744 3.171193 4.390036 20 C 1.351637 2.423086 3.410426 2.116443 2.924247 21 H 2.116302 3.383908 4.275589 2.439677 4.009793 22 C 2.423100 1.351634 2.116448 3.410430 2.509375 23 H 3.383909 2.116308 2.439703 4.275573 3.491762 6 7 8 9 10 6 H 0.000000 7 H 1.738791 0.000000 8 C 2.204115 2.177541 0.000000 9 H 2.343316 2.887362 1.097586 0.000000 10 H 2.887146 2.267239 1.098565 1.738782 0.000000 11 C 2.834291 4.026088 3.298086 3.342601 4.387371 12 C 4.969127 5.868137 4.840039 4.968634 5.868072 13 C 3.343213 4.387547 2.964166 2.833775 4.025884 14 H 2.248864 3.699211 3.430549 3.396833 4.467191 15 H 5.685234 6.344573 5.393442 5.684809 6.344599 16 H 5.611436 6.711327 5.652075 5.610900 6.711197 17 H 3.397493 4.467428 2.730367 2.248405 3.698900 18 O 3.985688 4.938689 4.389851 4.609323 5.438747 19 O 4.609884 5.438821 3.962594 3.985286 4.938595 20 C 3.818709 3.552587 2.509407 3.345674 3.056875 21 H 4.886438 4.608388 3.491782 4.246793 3.948222 22 C 3.345737 3.056655 2.924312 3.818583 3.552938 23 H 4.246849 3.948034 4.009855 4.886274 4.608785 11 12 13 14 15 11 C 0.000000 12 C 2.213603 0.000000 13 C 1.341382 2.213599 0.000000 14 H 1.075760 3.192107 2.206604 0.000000 15 H 3.091921 1.092407 3.091915 4.061991 0.000000 16 H 2.781984 1.105658 2.781982 3.607011 1.810889 17 H 2.206602 3.192100 1.075759 2.767173 4.061980 18 O 1.389829 1.422538 2.236585 2.115118 2.065748 19 O 2.236589 1.422539 1.389824 3.287605 2.065748 20 C 3.269949 3.704448 2.958571 3.941460 3.758140 21 H 3.950895 3.776975 3.502298 4.767580 3.561098 22 C 2.958542 3.704411 3.269967 3.396170 3.758099 23 H 3.502234 3.776856 3.950855 3.978954 3.560969 16 17 18 19 20 16 H 0.000000 17 H 3.607006 0.000000 18 O 2.073754 3.287601 0.000000 19 O 2.073753 2.115106 2.289209 0.000000 20 C 4.764251 3.396209 3.567728 3.069030 0.000000 21 H 4.834495 3.979005 3.967025 3.167238 1.086198 22 C 4.764210 3.941506 3.068949 3.567753 1.445948 23 H 4.834365 4.767570 3.167100 3.966972 2.187240 21 22 23 21 H 0.000000 22 C 2.187239 0.000000 23 H 2.492615 1.086198 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): 1.9094102 0.9676776 0.9016802 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 643.6523607655 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.70D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000214 0.000000 0.000125 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.518374928 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.08D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.01D-02 2.61D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.74D-05 1.31D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.60D-07 4.99D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.46D-10 2.25D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.52D-13 5.90D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.49D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 -0.009572911 0.002622397 0.005850550 2 6 -0.009572506 -0.002623047 0.005850896 3 1 -0.000982753 -0.000249683 0.000573337 4 1 -0.000982834 0.000249611 0.000573216 5 6 -0.001590225 -0.000107739 0.000876190 6 1 0.000390066 0.000031135 0.000219206 7 1 -0.000225528 0.000029035 -0.000591810 8 6 -0.001591862 0.000106683 0.000878838 9 1 0.000389458 -0.000031007 0.000219585 10 1 -0.000225521 -0.000029325 -0.000591116 11 6 0.009424357 0.000499562 -0.007914815 12 6 0.001137982 -0.000000620 0.001168328 13 6 0.009425091 -0.000497675 -0.007915196 14 1 0.000086496 -0.000040620 0.000201871 15 1 0.000055083 -0.000000102 0.000101074 16 1 0.000081377 -0.000000042 0.000081304 17 1 0.000086744 0.000040709 0.000201722 18 8 0.001703598 0.000118492 0.000413985 19 8 0.001703967 -0.000119412 0.000415739 20 6 -0.000114287 0.000922315 -0.000164533 21 1 0.000244299 0.000012369 -0.000141818 22 6 -0.000114417 -0.000920831 -0.000164690 23 1 0.000244326 -0.000012206 -0.000141863 ------------------------------------------------------------------- Cartesian Forces: Max 0.009572911 RMS 0.002925113 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 = 0.000001347 at pt 33 Maximum DWI gradient std dev = 0.006733736 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 = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 1.85812 # 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 -1.258174 1.402588 0.355333 2 6 0 -1.258247 -1.402637 0.355030 3 1 0 -1.104072 -2.477826 0.292846 4 1 0 -1.103972 2.477790 0.293430 5 6 0 -2.128049 -0.779539 -0.710646 6 1 0 -1.864636 -1.170984 -1.701652 7 1 0 -3.153526 -1.133198 -0.536383 8 6 0 -2.127846 0.779783 -0.710620 9 1 0 -1.864038 1.171205 -1.701532 10 1 0 -3.153283 1.133703 -0.536660 11 6 0 0.839287 -0.669447 -1.001733 12 6 0 2.564633 -0.000093 0.207523 13 6 0 0.839345 0.669696 -1.001568 14 1 0 0.367777 -1.385828 -1.650690 15 1 0 2.833050 -0.000229 1.266282 16 1 0 3.467843 -0.000056 -0.430312 17 1 0 0.367903 1.386277 -1.650352 18 8 0 1.773243 -1.144493 -0.088716 19 8 0 1.773344 1.144446 -0.088448 20 6 0 -0.851285 0.724262 1.448811 21 1 0 -0.347457 1.246382 2.257112 22 6 0 -0.851278 -0.724581 1.448642 23 1 0 -0.347392 -1.246885 2.256787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.805225 0.000000 3 H 3.883975 1.087965 0.000000 4 H 1.087965 3.883981 4.955616 0.000000 5 C 2.579665 1.510123 2.222544 3.559086 0.000000 6 H 3.349964 2.156690 2.502861 4.227590 1.097593 7 H 3.289031 2.111705 2.587645 4.234205 1.098656 8 C 1.510123 2.579684 3.559083 2.222535 1.559322 9 H 2.156688 3.349790 4.227353 2.502946 2.203851 10 H 2.111727 3.289269 4.234440 2.587527 2.177583 11 C 3.245659 2.603463 2.953440 3.919031 2.983611 12 C 4.074705 4.074715 4.427848 4.427861 4.844774 13 C 2.603439 3.245738 3.919091 2.953423 3.315169 14 H 3.800410 2.582082 2.671354 4.568720 2.735035 15 H 4.419937 4.419937 4.752578 4.752596 5.397043 16 H 4.991983 4.991986 5.250211 5.250241 5.656871 17 H 2.582085 3.800521 4.568809 2.671350 3.435634 18 O 3.984256 3.074651 3.194105 4.641696 3.967376 19 O 3.074683 3.984325 4.641741 3.194148 4.394282 20 C 1.349585 2.426041 3.413726 2.115092 2.924858 21 H 2.114372 3.385964 4.277911 2.438181 4.010293 22 C 2.426054 1.349582 2.115097 3.413729 2.509121 23 H 3.385965 2.114378 2.438205 4.277895 3.492106 6 7 8 9 10 6 H 0.000000 7 H 1.737964 0.000000 8 C 2.203842 2.177584 0.000000 9 H 2.342189 2.886282 1.097594 0.000000 10 H 2.886070 2.266901 1.098655 1.737955 0.000000 11 C 2.837715 4.046501 3.314950 3.344501 4.405480 12 C 4.963302 5.876621 4.844642 4.962818 5.876552 13 C 3.345107 4.405661 2.983453 2.837207 4.046297 14 H 2.243306 3.702037 3.435366 3.394408 4.470678 15 H 5.678694 6.353922 5.396949 5.678276 6.353943 16 H 5.605597 6.718467 5.656718 5.605070 6.718336 17 H 3.395062 4.470922 2.734903 2.242863 3.701737 18 O 3.979501 4.947079 4.394098 4.603634 5.446236 19 O 4.604188 5.446316 3.967286 3.979108 4.946985 20 C 3.813693 3.562508 2.509150 3.339175 3.067398 21 H 4.880297 4.619527 3.492124 4.239874 3.961126 22 C 3.339240 3.067187 2.924919 3.813566 3.562846 23 H 4.239933 3.960948 4.010350 4.880130 4.619910 11 12 13 14 15 11 C 0.000000 12 C 2.210691 0.000000 13 C 1.339144 2.210687 0.000000 14 H 1.075485 3.193649 2.206563 0.000000 15 H 3.093031 1.092254 3.093025 4.062781 0.000000 16 H 2.771988 1.105723 2.771985 3.608337 1.811462 17 H 2.206561 3.193641 1.075485 2.772105 4.062771 18 O 1.389799 1.422571 2.235340 2.115027 2.066048 19 O 2.235344 1.422571 1.389794 3.289150 2.066048 20 C 3.287190 3.705939 2.977509 3.942778 3.759325 21 H 3.962175 3.772901 3.515687 4.765606 3.556882 22 C 2.977479 3.705902 3.287209 3.395468 3.759284 23 H 3.515621 3.772780 3.962134 3.974814 3.556750 16 17 18 19 20 16 H 0.000000 17 H 3.608330 0.000000 18 O 2.073184 3.289146 0.000000 19 O 2.073183 2.115015 2.288939 0.000000 20 C 4.765565 3.395511 3.569927 3.070569 0.000000 21 H 4.830359 3.974869 3.964412 3.163833 1.086187 22 C 4.765523 3.942827 3.070490 3.569951 1.448843 23 H 4.830229 4.765598 3.163695 3.964356 2.189099 21 22 23 21 H 0.000000 22 C 2.189099 0.000000 23 H 2.493267 1.086186 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): 1.9026856 0.9621874 0.8973126 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 642.6639085229 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.65D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000229 0.000000 0.000124 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.520280461 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.06D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.03D-02 2.65D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.68D-05 1.38D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.58D-07 5.16D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.37D-10 2.16D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.41D-13 5.47D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.40D-16 1.82D-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 -0.009282583 0.002361526 0.005580028 2 6 -0.009282132 -0.002362105 0.005580294 3 1 -0.001037632 -0.000237080 0.000595376 4 1 -0.001037712 0.000237005 0.000595256 5 6 -0.001833170 -0.000094800 0.000938344 6 1 0.000373977 0.000038220 0.000230944 7 1 -0.000229439 0.000017331 -0.000579766 8 6 -0.001834702 0.000093731 0.000940834 9 1 0.000373419 -0.000038120 0.000231302 10 1 -0.000229432 -0.000017605 -0.000579125 11 6 0.009186899 0.000357347 -0.007555706 12 6 0.001206214 -0.000000628 0.001251612 13 6 0.009187606 -0.000355515 -0.007555990 14 1 0.000189529 -0.000028966 0.000069031 15 1 0.000032119 -0.000000098 0.000115905 16 1 0.000108499 -0.000000051 0.000117832 17 1 0.000189743 0.000029076 0.000068914 18 8 0.001917492 0.000150338 0.000209494 19 8 0.001917972 -0.000151144 0.000211049 20 6 -0.000145256 0.000768577 -0.000122584 21 1 0.000187009 0.000014956 -0.000110139 22 6 -0.000145430 -0.000767180 -0.000122732 23 1 0.000187014 -0.000014815 -0.000110173 ------------------------------------------------------------------- Cartesian Forces: Max 0.009282583 RMS 0.002832614 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 = 0.000000974 at pt 33 Maximum DWI gradient std dev = 0.005504170 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 = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 2.12355 # 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 -1.273527 1.406327 0.364522 2 6 0 -1.273599 -1.406376 0.364219 3 1 0 -1.125124 -2.482555 0.304840 4 1 0 -1.125025 2.482518 0.305422 5 6 0 -2.131261 -0.779631 -0.709018 6 1 0 -1.857303 -1.170293 -1.697483 7 1 0 -3.158932 -1.133260 -0.547565 8 6 0 -2.131061 0.779874 -0.708988 9 1 0 -1.856716 1.170515 -1.697355 10 1 0 -3.158687 1.133760 -0.547830 11 6 0 0.854563 -0.668588 -1.014073 12 6 0 2.566706 -0.000094 0.209697 13 6 0 0.854623 0.668840 -1.013908 14 1 0 0.371707 -1.387670 -1.651312 15 1 0 2.833398 -0.000231 1.268749 16 1 0 3.470372 -0.000057 -0.427593 17 1 0 0.371838 1.388120 -1.650976 18 8 0 1.775814 -1.144320 -0.088568 19 8 0 1.775916 1.144273 -0.088298 20 6 0 -0.851579 0.725494 1.448619 21 1 0 -0.344190 1.246745 2.255242 22 6 0 -0.851573 -0.725810 1.448450 23 1 0 -0.344126 -1.247246 2.254917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.812703 0.000000 3 H 3.892170 1.087994 0.000000 4 H 1.087995 3.892175 4.965073 0.000000 5 C 2.581978 1.510044 2.222649 3.561350 0.000000 6 H 3.351362 2.155705 2.503481 4.229762 1.097603 7 H 3.291832 2.111971 2.585259 4.235353 1.098739 8 C 1.510044 2.581996 3.561348 2.222641 1.559505 9 H 2.155703 3.351192 4.229531 2.503566 2.203465 10 H 2.111992 3.292064 4.235582 2.585144 2.177763 11 C 3.276364 2.640662 2.991516 3.948330 3.003421 12 C 4.092600 4.092609 4.449862 4.449877 4.850012 13 C 2.640639 3.276444 3.948390 2.991499 3.332646 14 H 3.817957 2.601874 2.695517 4.587741 2.742714 15 H 4.434282 4.434280 4.770843 4.770865 5.400636 16 H 5.010981 5.010983 5.274261 5.274293 5.662617 17 H 2.601881 3.818073 4.587836 2.695515 3.442664 18 O 4.001196 3.093963 3.218864 4.660907 3.972807 19 O 3.093997 4.001265 4.660951 3.218909 4.399174 20 C 1.347902 2.428764 3.416816 2.113955 2.925472 21 H 2.112808 3.388041 4.280374 2.436932 4.010818 22 C 2.428776 1.347899 2.113960 3.416820 2.509017 23 H 3.388042 2.112813 2.436954 4.280359 3.492481 6 7 8 9 10 6 H 0.000000 7 H 1.737216 0.000000 8 C 2.203455 2.177764 0.000000 9 H 2.340808 2.885336 1.097604 0.000000 10 H 2.885127 2.267020 1.098737 1.737207 0.000000 11 C 2.841299 4.067148 3.332427 3.346672 4.424027 12 C 4.957677 5.885613 4.849881 4.957201 5.885542 13 C 3.347272 4.424213 3.003267 2.840799 4.066945 14 H 2.240061 3.707883 3.442393 3.392978 4.476490 15 H 5.671883 6.363235 5.400542 5.671471 6.363252 16 H 5.600553 6.726530 5.662466 5.600036 6.726397 17 H 3.393628 4.476741 2.742591 2.239633 3.707592 18 O 3.973516 4.956059 4.398991 4.598036 5.454345 19 O 4.598584 5.454429 3.972721 3.973131 4.955965 20 C 3.808339 3.572617 2.509044 3.332492 3.078188 21 H 4.873974 4.630650 3.492497 4.232797 3.973836 22 C 3.332560 3.077986 2.925528 3.808209 3.572942 23 H 4.232859 3.973667 4.010871 4.873803 4.631019 11 12 13 14 15 11 C 0.000000 12 C 2.208151 0.000000 13 C 1.337428 2.208147 0.000000 14 H 1.075315 3.194799 2.206518 0.000000 15 H 3.094150 1.092115 3.094144 4.063454 0.000000 16 H 2.762851 1.105780 2.762848 3.608972 1.811991 17 H 2.206517 3.194791 1.075314 2.775790 4.063445 18 O 1.389815 1.422577 2.234368 2.114925 2.066333 19 O 2.234371 1.422577 1.389810 3.290220 2.066333 20 C 3.304427 3.707570 2.996394 3.946069 3.760064 21 H 3.974158 3.769904 3.529656 4.765902 3.553193 22 C 2.996363 3.707533 3.304446 3.397499 3.760022 23 H 3.529588 3.769782 3.974116 3.973759 3.553059 16 17 18 19 20 16 H 0.000000 17 H 3.608963 0.000000 18 O 2.072631 3.290216 0.000000 19 O 2.072630 2.114914 2.288593 0.000000 20 C 4.767164 3.397545 3.572442 3.072656 0.000000 21 H 4.827319 3.973817 3.962961 3.161887 1.086180 22 C 4.767122 3.946121 3.072578 3.572464 1.451304 23 H 4.827186 4.765895 3.161749 3.962902 2.190737 21 22 23 21 H 0.000000 22 C 2.190736 0.000000 23 H 2.493991 1.086180 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): 1.8961213 0.9564664 0.8927932 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 641.6452985530 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.60D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000242 0.000000 0.000125 Rot= 1.000000 0.000000 0.000065 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.522117481 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.09D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.06D-02 2.69D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.60D-05 1.28D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.56D-07 5.26D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.28D-10 2.04D-06. 52 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.31D-13 5.49D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.31D-16 1.82D-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 -0.008845376 0.002059425 0.005235047 2 6 -0.008844871 -0.002059932 0.005235235 3 1 -0.001060356 -0.000214502 0.000600536 4 1 -0.001060437 0.000214420 0.000600419 5 6 -0.002033864 -0.000079377 0.000982518 6 1 0.000347089 0.000043515 0.000238025 7 1 -0.000228084 0.000006287 -0.000551447 8 6 -0.002035303 0.000078322 0.000984837 9 1 0.000346578 -0.000043439 0.000238358 10 1 -0.000228082 -0.000006547 -0.000550860 11 6 0.008806223 0.000249758 -0.007078296 12 6 0.001251138 -0.000000625 0.001322760 13 6 0.008806902 -0.000248001 -0.007078494 14 1 0.000279092 -0.000019716 -0.000049377 15 1 0.000004617 -0.000000095 0.000130165 16 1 0.000135658 -0.000000060 0.000156674 17 1 0.000279277 0.000019834 -0.000049459 18 8 0.002108123 0.000165453 -0.000014501 19 8 0.002108681 -0.000166151 -0.000013144 20 6 -0.000200124 0.000627877 -0.000088589 21 1 0.000131731 0.000016614 -0.000080835 22 6 -0.000200328 -0.000626566 -0.000088714 23 1 0.000131717 -0.000016494 -0.000080858 ------------------------------------------------------------------- Cartesian Forces: Max 0.008845376 RMS 0.002699932 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 = 0.000000676 at pt 33 Maximum DWI gradient std dev = 0.004571906 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 = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 2.38899 # 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 -1.288807 1.409707 0.373511 2 6 0 -1.288878 -1.409757 0.373208 3 1 0 -1.147419 -2.487103 0.317395 4 1 0 -1.147323 2.487064 0.317975 5 6 0 -2.134956 -0.779699 -0.707236 6 1 0 -1.850227 -1.169491 -1.693012 7 1 0 -3.164563 -1.133543 -0.558609 8 6 0 -2.134758 0.779939 -0.707202 9 1 0 -1.849650 1.169715 -1.692877 10 1 0 -3.164318 1.134037 -0.558863 11 6 0 0.869839 -0.667929 -1.026167 12 6 0 2.568947 -0.000095 0.212102 13 6 0 0.869900 0.668184 -1.026003 14 1 0 0.377791 -1.389001 -1.653915 15 1 0 2.833157 -0.000233 1.271648 16 1 0 3.473580 -0.000059 -0.423906 17 1 0 0.377925 1.389454 -1.653579 18 8 0 1.778756 -1.144127 -0.088715 19 8 0 1.778858 1.144079 -0.088443 20 6 0 -0.851998 0.726536 1.448492 21 1 0 -0.341896 1.247139 2.253816 22 6 0 -0.851992 -0.726850 1.448322 23 1 0 -0.341832 -1.247638 2.253491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.819464 0.000000 3 H 3.899778 1.088025 0.000000 4 H 1.088026 3.899783 4.974167 0.000000 5 C 2.584082 1.510027 2.222685 3.563456 0.000000 6 H 3.352309 2.154555 2.504352 4.231849 1.097617 7 H 3.294758 2.112527 2.582320 4.236326 1.098811 8 C 1.510027 2.584100 3.563454 2.222677 1.559638 9 H 2.154553 3.352141 4.231623 2.504436 2.202975 10 H 2.112547 3.294984 4.236551 2.582208 2.178069 11 C 3.306875 2.677428 3.030492 3.978649 3.023740 12 C 4.110458 4.110464 4.472994 4.473011 4.855890 13 C 2.677407 3.306956 3.978710 3.030477 3.350692 14 H 3.836765 2.624394 2.723629 4.608493 2.753424 15 H 4.448052 4.448048 4.789584 4.789609 5.404230 16 H 5.030272 5.030273 5.299863 5.299897 5.669549 17 H 2.624404 3.836885 4.608591 2.723629 3.451863 18 O 4.018166 3.113569 3.245152 4.681120 3.979009 19 O 3.113603 4.018234 4.681163 3.245199 4.404743 20 C 1.346518 2.431223 3.419667 2.112995 2.926070 21 H 2.111544 3.390068 4.282891 2.435900 4.011355 22 C 2.431235 1.346515 2.112999 3.419671 2.509028 23 H 3.390069 2.111550 2.435921 4.282877 3.492873 6 7 8 9 10 6 H 0.000000 7 H 1.736561 0.000000 8 C 2.202966 2.178071 0.000000 9 H 2.339206 2.884537 1.097618 0.000000 10 H 2.884332 2.267580 1.098810 1.736552 0.000000 11 C 2.845172 4.088008 3.350473 3.349187 4.442958 12 C 4.952378 5.895069 4.855761 4.951909 5.894995 13 C 3.349782 4.443149 3.023589 2.844680 4.087805 14 H 2.239146 3.716614 3.451589 3.392644 4.484573 15 H 5.664844 6.372353 5.404137 5.664439 6.372366 16 H 5.596527 6.735568 5.669401 5.596019 6.735434 17 H 3.393290 4.484829 2.753310 2.238731 3.716332 18 O 3.967862 4.965613 4.404560 4.592660 5.463062 19 O 4.593202 5.463152 3.978926 3.967484 4.965519 20 C 3.802687 3.582779 2.509052 3.325645 3.089070 21 H 4.867507 4.641642 3.492888 4.225601 3.986229 22 C 3.325716 3.088877 2.926122 3.802553 3.583092 23 H 4.225665 3.986068 4.011403 4.867332 4.641997 11 12 13 14 15 11 C 0.000000 12 C 2.205965 0.000000 13 C 1.336114 2.205961 0.000000 14 H 1.075232 3.195661 2.206458 0.000000 15 H 3.095221 1.091991 3.095216 4.064040 0.000000 16 H 2.754675 1.105833 2.754672 3.609154 1.812469 17 H 2.206457 3.195652 1.075231 2.778456 4.064031 18 O 1.389860 1.422569 2.233607 2.114833 2.066602 19 O 2.233610 1.422569 1.389856 3.290925 2.066602 20 C 3.321625 3.709382 3.015205 3.951304 3.760297 21 H 3.986738 3.767917 3.544130 4.768391 3.549866 22 C 3.015173 3.709344 3.321644 3.402159 3.760254 23 H 3.544060 3.767793 3.986696 3.975633 3.549730 16 17 18 19 20 16 H 0.000000 17 H 3.609144 0.000000 18 O 2.072118 3.290921 0.000000 19 O 2.072117 2.114822 2.288206 0.000000 20 C 4.769112 3.402207 3.575367 3.075372 0.000000 21 H 4.825303 3.975693 3.962672 3.161391 1.086177 22 C 4.769070 3.951358 3.075294 3.575387 1.453385 23 H 4.825170 4.768385 3.161255 3.962611 2.192180 21 22 23 21 H 0.000000 22 C 2.192180 0.000000 23 H 2.494777 1.086177 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): 1.8897674 0.9505272 0.8881267 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 640.6021398567 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.55D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000254 0.000000 0.000130 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.523865238 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.11D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.08D-02 2.71D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.58D-05 1.20D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.53D-07 5.24D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.19D-10 1.91D-06. 52 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.21D-13 5.48D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.22D-16 1.73D-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 -0.008318115 0.001747397 0.004850356 2 6 -0.008317557 -0.001747834 0.004850479 3 1 -0.001053620 -0.000185451 0.000590682 4 1 -0.001053701 0.000185372 0.000590568 5 6 -0.002189253 -0.000063871 0.001011515 6 1 0.000312563 0.000046906 0.000240874 7 1 -0.000223318 -0.000003174 -0.000511473 8 6 -0.002190609 0.000062842 0.001013649 9 1 0.000312100 -0.000046849 0.000241180 10 1 -0.000223325 0.000002929 -0.000510941 11 6 0.008337409 0.000172571 -0.006541330 12 6 0.001272573 -0.000000623 0.001383255 13 6 0.008338042 -0.000170924 -0.006541460 14 1 0.000350574 -0.000013062 -0.000145891 15 1 -0.000025560 -0.000000090 0.000143060 16 1 0.000160968 -0.000000068 0.000195847 17 1 0.000350728 0.000013190 -0.000145946 18 8 0.002273261 0.000163417 -0.000242460 19 8 0.002273884 -0.000164001 -0.000241278 20 6 -0.000275804 0.000506484 -0.000059582 21 1 0.000082407 0.000017284 -0.000055698 22 6 -0.000276023 -0.000505266 -0.000059696 23 1 0.000082376 -0.000017181 -0.000055710 ------------------------------------------------------------------- Cartesian Forces: Max 0.008338042 RMS 0.002544932 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 = 0.000000452 at pt 33 Maximum DWI gradient std dev = 0.003941074 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 = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 2.65444 # 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 -1.303984 1.412713 0.382292 2 6 0 -1.304054 -1.412764 0.381990 3 1 0 -1.170644 -2.491374 0.330354 4 1 0 -1.170550 2.491333 0.330931 5 6 0 -2.139131 -0.779741 -0.705296 6 1 0 -1.843528 -1.168599 -1.688256 7 1 0 -3.170405 -1.134027 -0.569366 8 6 0 -2.138936 0.779980 -0.705259 9 1 0 -1.842961 1.168824 -1.688114 10 1 0 -3.170159 1.134516 -0.569609 11 6 0 0.885101 -0.667423 -1.037992 12 6 0 2.571348 -0.000096 0.214763 13 6 0 0.885163 0.667681 -1.037828 14 1 0 0.385835 -1.389935 -1.658318 15 1 0 2.832221 -0.000235 1.275024 16 1 0 3.477521 -0.000060 -0.419131 17 1 0 0.385973 1.390391 -1.657983 18 8 0 1.782092 -1.143933 -0.089190 19 8 0 1.782195 1.143884 -0.088917 20 6 0 -0.852594 0.727414 1.448424 21 1 0 -0.340504 1.247554 2.252786 22 6 0 -0.852589 -0.727726 1.448254 23 1 0 -0.340440 -1.248050 2.252460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.825477 0.000000 3 H 3.906709 1.088055 0.000000 4 H 1.088056 3.906713 4.982707 0.000000 5 C 2.585957 1.510054 2.222661 3.565368 0.000000 6 H 3.352828 2.153270 2.505452 4.233808 1.097635 7 H 3.297736 2.113301 2.578940 4.237121 1.098873 8 C 1.510054 2.585975 3.565366 2.222654 1.559721 9 H 2.153267 3.352662 4.233588 2.505536 2.202397 10 H 2.113319 3.297957 4.237342 2.578830 2.178488 11 C 3.337105 2.713722 3.070058 4.009662 3.044549 12 C 4.128232 4.128237 4.496924 4.496945 4.862403 13 C 2.713703 3.337186 4.009724 3.070043 3.369267 14 H 3.856737 2.649360 2.755106 4.630734 2.766955 15 H 4.461120 4.461113 4.808442 4.808471 5.407739 16 H 5.049852 5.049850 5.326707 5.326743 5.677726 17 H 2.649373 3.856859 4.630836 2.755107 3.463125 18 O 4.035171 3.133462 3.272654 4.702101 3.986002 19 O 3.133498 4.035237 4.702143 3.272704 4.411015 20 C 1.345372 2.433405 3.422255 2.112179 2.926637 21 H 2.110526 3.391990 4.285378 2.435055 4.011887 22 C 2.433416 1.345369 2.112183 3.422259 2.509119 23 H 3.391991 2.110531 2.435074 4.285364 3.493269 6 7 8 9 10 6 H 0.000000 7 H 1.736005 0.000000 8 C 2.202388 2.178490 0.000000 9 H 2.337423 2.883891 1.097636 0.000000 10 H 2.883689 2.268543 1.098871 1.735997 0.000000 11 C 2.849463 4.109071 3.369048 3.352131 4.462230 12 C 4.947526 5.904946 4.862276 4.947063 5.904870 13 C 3.352721 4.462425 3.044402 2.848978 4.108869 14 H 2.240524 3.728023 3.462849 3.393474 4.494801 15 H 5.657627 6.381128 5.407648 5.657227 6.381136 16 H 5.593722 6.745619 5.677580 5.593222 6.745484 17 H 3.394116 4.495064 2.766848 2.240122 3.727748 18 O 3.962669 4.975731 4.410832 4.587637 5.472378 19 O 4.588173 5.472473 3.985922 3.962299 4.975637 20 C 3.796786 3.592866 2.509141 3.318665 3.099887 21 H 4.860936 4.652399 3.493281 4.218325 3.998205 22 C 3.318739 3.099701 2.926685 3.796649 3.593167 23 H 4.218392 3.998050 4.011932 4.860758 4.652742 11 12 13 14 15 11 C 0.000000 12 C 2.204121 0.000000 13 C 1.335103 2.204117 0.000000 14 H 1.075219 3.196334 2.206381 0.000000 15 H 3.096202 1.091883 3.096197 4.064551 0.000000 16 H 2.747545 1.105880 2.747542 3.609135 1.812891 17 H 2.206381 3.196326 1.075218 2.780326 4.064543 18 O 1.389921 1.422559 2.233012 2.114761 2.066857 19 O 2.233014 1.422559 1.389917 3.291365 2.066857 20 C 3.338775 3.711411 3.033945 3.958374 3.759974 21 H 3.999808 3.766835 3.559025 4.772909 3.546714 22 C 3.033912 3.711373 3.338794 3.409254 3.759930 23 H 3.558955 3.766711 3.999766 3.980175 3.546577 16 17 18 19 20 16 H 0.000000 17 H 3.609125 0.000000 18 O 2.071662 3.291361 0.000000 19 O 2.071661 2.114752 2.287816 0.000000 20 C 4.771465 3.409304 3.578794 3.078795 0.000000 21 H 4.824209 3.980237 3.963518 3.162304 1.086177 22 C 4.771423 3.958430 3.078718 3.578813 1.455140 23 H 4.824076 4.772905 3.162169 3.963455 2.193453 21 22 23 21 H 0.000000 22 C 2.193452 0.000000 23 H 2.495604 1.086177 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): 1.8836563 0.9443838 0.8833173 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 639.5390777957 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.50D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000265 0.000000 0.000139 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.525512024 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.14D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.11D-02 2.73D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.77D-05 1.16D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.57D-07 5.22D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.10D-10 1.77D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.12D-13 5.43D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.11D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.007741904 0.001447824 0.004449090 2 6 -0.007741298 -0.001448197 0.004449174 3 1 -0.001021710 -0.000153469 0.000568212 4 1 -0.001021790 0.000153417 0.000568103 5 6 -0.002300431 -0.000049949 0.001028321 6 1 0.000273254 0.000048447 0.000239834 7 1 -0.000216474 -0.000010546 -0.000464017 8 6 -0.002301713 0.000048944 0.001030250 9 1 0.000272843 -0.000048399 0.000240104 10 1 -0.000216494 0.000010323 -0.000463538 11 6 0.007820806 0.000118172 -0.005986388 12 6 0.001272029 -0.000000635 0.001433143 13 6 0.007821360 -0.000116687 -0.005986483 14 1 0.000402624 -0.000008539 -0.000217954 15 1 -0.000056597 -0.000000081 0.000153996 16 1 0.000182968 -0.000000069 0.000233542 17 1 0.000402741 0.000008695 -0.000218000 18 8 0.002410986 0.000146475 -0.000461899 19 8 0.002411684 -0.000146923 -0.000460843 20 6 -0.000367160 0.000405354 -0.000031838 21 1 0.000040854 0.000016975 -0.000035415 22 6 -0.000367389 -0.000404249 -0.000031975 23 1 0.000040811 -0.000016882 -0.000035420 ------------------------------------------------------------------- Cartesian Forces: Max 0.007821360 RMS 0.002380130 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 = 0.000000290 at pt 33 Maximum DWI gradient std dev = 0.003591270 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 = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 2.91988 # 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 -1.319028 1.415344 0.390858 2 6 0 -1.319097 -1.415396 0.390556 3 1 0 -1.194465 -2.495292 0.343545 4 1 0 -1.194372 2.495250 0.344120 5 6 0 -2.143781 -0.779762 -0.703194 6 1 0 -1.837326 -1.167638 -1.683238 7 1 0 -3.176453 -1.134684 -0.579698 8 6 0 -2.143588 0.779998 -0.703153 9 1 0 -1.836768 1.167863 -1.683088 10 1 0 -3.176206 1.135167 -0.579930 11 6 0 0.900340 -0.667030 -1.049538 12 6 0 2.573894 -0.000098 0.217699 13 6 0 0.900403 0.667291 -1.049374 14 1 0 0.395614 -1.390571 -1.664293 15 1 0 2.830495 -0.000237 1.278910 16 1 0 3.482228 -0.000062 -0.413169 17 1 0 0.395754 1.391030 -1.663958 18 8 0 1.785846 -1.143756 -0.090018 19 8 0 1.785950 1.143707 -0.089744 20 6 0 -0.853423 0.728154 1.448420 21 1 0 -0.339931 1.247977 2.252097 22 6 0 -0.853418 -0.728464 1.448250 23 1 0 -0.339869 -1.248471 2.251771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.830740 0.000000 3 H 3.912906 1.088081 0.000000 4 H 1.088081 3.912910 4.990543 0.000000 5 C 2.587597 1.510107 2.222591 3.567064 0.000000 6 H 3.352954 2.151875 2.506748 4.235601 1.097656 7 H 3.300704 2.114228 2.575249 4.237748 1.098923 8 C 1.510107 2.587613 3.567063 2.222584 1.559760 9 H 2.151872 3.352791 4.235386 2.506831 2.201747 10 H 2.114246 3.300920 4.237964 2.575142 2.179002 11 C 3.366990 2.749513 3.109892 4.041054 3.065833 12 C 4.145878 4.145882 4.521324 4.521347 4.869536 13 C 2.749496 3.367071 4.041118 3.109878 3.388342 14 H 3.877731 2.676425 2.789296 4.654179 2.783042 15 H 4.473372 4.473362 4.827061 4.827095 5.411083 16 H 5.069704 5.069701 5.354461 5.354499 5.687181 17 H 2.676441 3.877856 4.654284 2.789298 3.476297 18 O 4.052219 3.153634 3.301042 4.723616 3.993801 19 O 3.153673 4.052285 4.723656 3.301095 4.418013 20 C 1.344417 2.435310 3.424568 2.111482 2.927162 21 H 2.109705 3.393767 4.287758 2.434366 4.012399 22 C 2.435320 1.344414 2.111486 3.424571 2.509259 23 H 3.393768 2.109709 2.434384 4.287745 3.493652 6 7 8 9 10 6 H 0.000000 7 H 1.735554 0.000000 8 C 2.201738 2.179004 0.000000 9 H 2.335501 2.883392 1.097657 0.000000 10 H 2.883193 2.269852 1.098921 1.735546 0.000000 11 C 2.854294 4.130337 3.388122 3.355589 4.481816 12 C 4.943235 5.915202 4.869411 4.942779 5.915124 13 C 3.356174 4.482015 3.065690 2.853816 4.130136 14 H 2.244120 3.741855 3.476019 3.395506 4.507005 15 H 5.650283 6.389430 5.410993 5.649888 6.389436 16 H 5.592313 6.756710 5.687038 5.591821 6.756575 17 H 3.396145 4.507273 2.782942 2.243730 3.741588 18 O 3.958066 4.986409 4.417830 4.583098 5.482286 19 O 4.583630 5.482386 3.993723 3.957703 4.986316 20 C 3.790695 3.602762 2.509279 3.311594 3.110496 21 H 4.854302 4.662831 3.493664 4.211012 4.009683 22 C 3.311671 3.110318 2.927206 3.790555 3.603052 23 H 4.211081 4.009535 4.012439 4.854121 4.663161 11 12 13 14 15 11 C 0.000000 12 C 2.202606 0.000000 13 C 1.334322 2.202603 0.000000 14 H 1.075259 3.196907 2.206294 0.000000 15 H 3.097061 1.091793 3.097056 4.064987 0.000000 16 H 2.741525 1.105923 2.741522 3.609157 1.813253 17 H 2.206293 3.196899 1.075258 2.781601 4.064979 18 O 1.389988 1.422556 2.232547 2.114711 2.067098 19 O 2.232550 1.422556 1.389984 3.291626 2.067098 20 C 3.355893 3.713694 3.052635 3.967123 3.759061 21 H 4.013268 3.766542 3.574260 4.779233 3.543548 22 C 3.052603 3.713656 3.355912 3.418536 3.759017 23 H 3.574189 3.766417 4.013226 3.987064 3.543410 16 17 18 19 20 16 H 0.000000 17 H 3.609146 0.000000 18 O 2.071274 3.291623 0.000000 19 O 2.071273 2.114702 2.287463 0.000000 20 C 4.774273 3.418588 3.582817 3.083005 0.000000 21 H 4.823914 3.987127 3.965453 3.164563 1.086180 22 C 4.774230 3.967180 3.082929 3.582835 1.456617 23 H 4.823780 4.779230 3.164428 3.965389 2.194574 21 22 23 21 H 0.000000 22 C 2.194574 0.000000 23 H 2.496448 1.086180 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): 1.8778047 0.9380508 0.8783688 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 638.4596896026 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.45D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000274 0.000000 0.000153 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.527052432 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.17D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.13D-02 2.74D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 6.95D-05 1.12D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.61D-07 5.21D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.02D-10 1.77D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.03D-13 5.36D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.03D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.007146322 0.001174783 0.004047485 2 6 -0.007145698 -0.001175112 0.004047498 3 1 -0.000969877 -0.000121649 0.000535830 4 1 -0.000969962 0.000121558 0.000535731 5 6 -0.002370488 -0.000038261 0.001035232 6 1 0.000231527 0.000048386 0.000235394 7 1 -0.000208663 -0.000015764 -0.000412527 8 6 -0.002371656 0.000037343 0.001036981 9 1 0.000231155 -0.000048361 0.000235646 10 1 -0.000208683 0.000015549 -0.000412105 11 6 0.007286150 0.000080391 -0.005441639 12 6 0.001252017 -0.000000583 0.001471503 13 6 0.007286698 -0.000078947 -0.005441642 14 1 0.000436117 -0.000005509 -0.000266517 15 1 -0.000086878 -0.000000082 0.000162234 16 1 0.000200546 -0.000000085 0.000268281 17 1 0.000436234 0.000005617 -0.000266518 18 8 0.002520104 0.000118750 -0.000663032 19 8 0.002520765 -0.000119160 -0.000662177 20 6 -0.000468794 0.000323420 -0.000002965 21 1 0.000007369 0.000015839 -0.000019830 22 6 -0.000468979 -0.000322359 -0.000003039 23 1 0.000007321 -0.000015767 -0.000019826 ------------------------------------------------------------------- Cartesian Forces: Max 0.007286698 RMS 0.002214144 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 = 0.000000168 at pt 33 Maximum DWI gradient std dev = 0.003445296 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 = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 3.18532 # 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 -1.333908 1.417613 0.399196 2 6 0 -1.333975 -1.417666 0.398894 3 1 0 -1.218548 -2.498808 0.356794 4 1 0 -1.218457 2.498764 0.357367 5 6 0 -2.148897 -0.779763 -0.700924 6 1 0 -1.831731 -1.166627 -1.677984 7 1 0 -3.182705 -1.135481 -0.589481 8 6 0 -2.148706 0.779997 -0.700880 9 1 0 -1.831182 1.166852 -1.677827 10 1 0 -3.182458 1.135959 -0.589704 11 6 0 0.915552 -0.666724 -1.060806 12 6 0 2.576571 -0.000099 0.220926 13 6 0 0.915616 0.666988 -1.060642 14 1 0 0.406883 -1.390989 -1.671583 15 1 0 2.827903 -0.000238 1.283322 16 1 0 3.487713 -0.000064 -0.405943 17 1 0 0.407026 1.391452 -1.671249 18 8 0 1.790033 -1.143615 -0.091219 19 8 0 1.790138 1.143565 -0.090942 20 6 0 -0.854536 0.728777 1.448488 21 1 0 -0.340091 1.248394 2.251696 22 6 0 -0.854531 -0.729085 1.448318 23 1 0 -0.340030 -1.248887 2.251370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.835279 0.000000 3 H 3.918349 1.088101 0.000000 4 H 1.088101 3.918353 4.997571 0.000000 5 C 2.589002 1.510171 2.222484 3.568534 0.000000 6 H 3.352731 2.150395 2.508190 4.237198 1.097681 7 H 3.303608 2.115257 2.571383 4.238222 1.098961 8 C 1.510171 2.589018 3.568534 2.222478 1.559760 9 H 2.150392 3.352569 4.236988 2.508273 2.201043 10 H 2.115274 3.303818 4.238435 2.571279 2.179589 11 C 3.396489 2.784782 3.149682 4.072532 3.087578 12 C 4.163356 4.163357 4.545869 4.545895 4.877266 13 C 2.784766 3.396570 4.072596 3.149670 3.407891 14 H 3.899581 2.705213 2.825527 4.678520 2.801390 15 H 4.484713 4.484701 4.845107 4.845145 5.414187 16 H 5.089803 5.089798 5.382785 5.382827 5.697922 17 H 2.705231 3.899707 4.678628 2.825529 3.491195 18 O 4.069325 3.174074 3.329988 4.745436 4.002411 19 O 3.174114 4.069389 4.745475 3.330043 4.425750 20 C 1.343617 2.436951 3.426602 2.110885 2.927633 21 H 2.109043 3.395373 4.289972 2.433810 4.012875 22 C 2.436960 1.343615 2.110889 3.426605 2.509421 23 H 3.395374 2.109047 2.433826 4.289961 3.494011 6 7 8 9 10 6 H 0.000000 7 H 1.735206 0.000000 8 C 2.201035 2.179592 0.000000 9 H 2.333480 2.883028 1.097681 0.000000 10 H 2.882832 2.271441 1.098959 1.735198 0.000000 11 C 2.859785 4.151817 3.407672 3.359652 4.501698 12 C 4.939612 5.925800 4.877143 4.939162 5.925720 13 C 3.360233 4.501902 3.087438 2.859315 4.151617 14 H 2.249838 3.757841 3.490915 3.398754 4.520984 15 H 5.642870 6.397153 5.414098 5.642479 6.397156 16 H 5.592445 6.768850 5.697781 5.591961 6.768715 17 H 3.399389 4.521259 2.801296 2.249459 3.757580 18 O 3.954178 4.997645 4.425567 4.579169 5.492778 19 O 4.579697 5.492883 4.002337 3.953822 4.997552 20 C 3.784480 3.612360 2.509438 3.304481 3.120776 21 H 4.847649 4.672858 3.494022 4.203707 4.020602 22 C 3.304561 3.120605 2.927673 3.784337 3.612639 23 H 4.203779 4.020459 4.012911 4.847465 4.673177 11 12 13 14 15 11 C 0.000000 12 C 2.201411 0.000000 13 C 1.333712 2.201407 0.000000 14 H 1.075338 3.197454 2.206202 0.000000 15 H 3.097777 1.091720 3.097773 4.065340 0.000000 16 H 2.736658 1.105959 2.736654 3.609436 1.813551 17 H 2.206202 3.197446 1.075338 2.782441 4.065333 18 O 1.390051 1.422570 2.232190 2.114675 2.067328 19 O 2.232192 1.422570 1.390048 3.291775 2.067328 20 C 3.373009 3.716270 3.071317 3.977365 3.757539 21 H 4.027032 3.766919 3.589765 4.787111 3.540200 22 C 3.071284 3.716231 3.373028 3.429733 3.757494 23 H 3.589694 3.766794 4.026990 3.995952 3.540062 16 17 18 19 20 16 H 0.000000 17 H 3.609425 0.000000 18 O 2.070961 3.291772 0.000000 19 O 2.070960 2.114666 2.287180 0.000000 20 C 4.777578 3.429786 3.587519 3.088073 0.000000 21 H 4.824291 3.996016 3.968423 3.168094 1.086185 22 C 4.777535 3.977423 3.087997 3.587536 1.457862 23 H 4.824157 4.787109 3.167960 3.968358 2.195562 21 22 23 21 H 0.000000 22 C 2.195561 0.000000 23 H 2.497282 1.086185 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): 1.8722153 0.9315435 0.8732851 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 637.3667136826 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.40D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000282 0.000000 0.000170 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528485574 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.30D-01 1.20D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.14D-02 2.75D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.11D-05 1.11D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.65D-07 5.21D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.95D-10 1.76D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.96D-13 5.25D-08. 1 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.01D-16 1.51D-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 -0.006552514 0.000936148 0.003656880 2 6 -0.006551871 -0.000936426 0.003656892 3 1 -0.000903759 -0.000092296 0.000496382 4 1 -0.000903840 0.000092252 0.000496290 5 6 -0.002403927 -0.000029094 0.001034082 6 1 0.000189378 0.000047051 0.000228020 7 1 -0.000200577 -0.000018972 -0.000359819 8 6 -0.002405018 0.000028204 0.001035611 9 1 0.000189060 -0.000047026 0.000228232 10 1 -0.000200609 0.000018785 -0.000359449 11 6 0.006755239 0.000054289 -0.004925171 12 6 0.001216088 -0.000000600 0.001496943 13 6 0.006755686 -0.000053047 -0.004925180 14 1 0.000453372 -0.000003271 -0.000294632 15 1 -0.000115015 -0.000000069 0.000167308 16 1 0.000213040 -0.000000079 0.000298850 17 1 0.000453449 0.000003420 -0.000294645 18 8 0.002599815 0.000084949 -0.000838838 19 8 0.002600536 -0.000085223 -0.000838046 20 6 -0.000575438 0.000258105 0.000028467 21 1 -0.000018716 0.000014167 -0.000008263 22 6 -0.000575611 -0.000257171 0.000028345 23 1 -0.000018766 -0.000014095 -0.000008258 ------------------------------------------------------------------- Cartesian Forces: Max 0.006755686 RMS 0.002052729 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 = 0.000000078 at pt 33 Maximum DWI gradient std dev = 0.003413030 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 = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 3.45077 # 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 -1.348591 1.419545 0.407293 2 6 0 -1.348657 -1.419598 0.406991 3 1 0 -1.242574 -2.501895 0.369933 4 1 0 -1.242485 2.501849 0.370504 5 6 0 -2.154464 -0.779749 -0.698483 6 1 0 -1.826844 -1.165587 -1.672527 7 1 0 -3.189165 -1.136383 -0.598607 8 6 0 -2.154276 0.779981 -0.698435 9 1 0 -1.826304 1.165812 -1.672363 10 1 0 -3.188918 1.136856 -0.598821 11 6 0 0.930737 -0.666482 -1.071805 12 6 0 2.579358 -0.000100 0.224452 13 6 0 0.930803 0.666749 -1.071641 14 1 0 0.419403 -1.391253 -1.679937 15 1 0 2.824388 -0.000240 1.288263 16 1 0 3.493965 -0.000067 -0.397407 17 1 0 0.419548 1.391719 -1.679602 18 8 0 1.794664 -1.143522 -0.092799 19 8 0 1.794770 1.143471 -0.092521 20 6 0 -0.855985 0.729304 1.448642 21 1 0 -0.340907 1.248795 2.251536 22 6 0 -0.855981 -0.729610 1.448472 23 1 0 -0.340847 -1.249285 2.251210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.839142 0.000000 3 H 3.923050 1.088115 0.000000 4 H 1.088116 3.923054 5.003744 0.000000 5 C 2.590185 1.510233 2.222351 3.569779 0.000000 6 H 3.352205 2.148855 2.509727 4.238577 1.097710 7 H 3.306405 2.116343 2.567472 4.238570 1.098987 8 C 1.510233 2.590200 3.569779 2.222346 1.559730 9 H 2.148851 3.352045 4.238371 2.509810 2.200304 10 H 2.116360 3.306611 4.238780 2.567372 2.180230 11 C 3.425577 2.819514 3.189142 4.103837 3.109769 12 C 4.180623 4.180621 4.570263 4.570292 4.885563 13 C 2.819501 3.425658 4.103901 3.189131 3.427896 14 H 3.922106 2.735344 2.863155 4.703448 2.821697 15 H 4.495070 4.495055 4.862282 4.862324 5.416988 16 H 5.110106 5.110099 5.411354 5.411398 5.709929 17 H 2.735365 3.922234 4.703559 2.863159 3.507620 18 O 4.086496 3.194757 3.359183 4.767353 4.011831 19 O 3.194801 4.086559 4.767391 3.359241 4.434232 20 C 1.342945 2.438348 3.428369 2.110375 2.928043 21 H 2.108511 3.396796 4.291982 2.433367 4.013302 22 C 2.438357 1.342943 2.110378 3.428372 2.509579 23 H 3.396798 2.108514 2.433382 4.291972 3.494333 6 7 8 9 10 6 H 0.000000 7 H 1.734957 0.000000 8 C 2.200296 2.180233 0.000000 9 H 2.331399 2.882785 1.097710 0.000000 10 H 2.882592 2.273240 1.098985 1.734950 0.000000 11 C 2.866047 4.173526 3.427677 3.364409 4.521870 12 C 4.936750 5.936702 4.885441 4.936305 5.936620 13 C 3.364986 4.522077 3.109632 2.865583 4.173327 14 H 2.257566 3.775711 3.507339 3.403210 4.536532 15 H 5.635447 6.404212 5.416900 5.635062 6.404212 16 H 5.594227 6.782030 5.709791 5.593750 6.781894 17 H 3.403842 4.536812 2.821609 2.257196 3.775456 18 O 3.951119 5.009436 4.434048 4.575965 5.503841 19 O 4.576489 5.503951 4.011760 3.950769 5.009344 20 C 3.778211 3.621568 2.509595 3.297383 3.130620 21 H 4.841024 4.682411 3.494342 4.196460 4.030910 22 C 3.297466 3.130455 2.928079 3.778064 3.621837 23 H 4.196535 4.030772 4.013335 4.840838 4.682719 11 12 13 14 15 11 C 0.000000 12 C 2.200522 0.000000 13 C 1.333231 2.200518 0.000000 14 H 1.075444 3.198032 2.206111 0.000000 15 H 3.098340 1.091666 3.098337 4.065598 0.000000 16 H 2.732957 1.105990 2.732954 3.610155 1.813785 17 H 2.206111 3.198024 1.075444 2.782972 4.065591 18 O 1.390104 1.422605 2.231921 2.114645 2.067549 19 O 2.231923 1.422605 1.390101 3.291861 2.067548 20 C 3.390170 3.719174 3.090041 3.988908 3.755410 21 H 4.041034 3.767858 3.605486 4.796291 3.536534 22 C 3.090007 3.719135 3.390189 3.442574 3.755364 23 H 3.605415 3.767733 4.040993 4.006501 3.536396 16 17 18 19 20 16 H 0.000000 17 H 3.610143 0.000000 18 O 2.070725 3.291859 0.000000 19 O 2.070724 2.114637 2.286993 0.000000 20 C 4.781417 3.442629 3.592973 3.094063 0.000000 21 H 4.825225 4.006566 3.972373 3.172824 1.086193 22 C 4.781373 3.988967 3.093987 3.592989 1.458914 23 H 4.825091 4.796289 3.172691 3.972307 2.196429 21 22 23 21 H 0.000000 22 C 2.196429 0.000000 23 H 2.498080 1.086192 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): 1.8668799 0.9248778 0.8680713 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 636.2622130455 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.36D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000290 0.000000 0.000189 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529813747 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.30D-01 1.22D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.16D-02 2.76D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.26D-05 1.11D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.69D-07 5.18D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.88D-10 1.73D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.89D-13 5.14D-08. 1 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.93D-16 1.43D-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 -0.005974244 0.000734864 0.003285025 2 6 -0.005973613 -0.000735109 0.003285001 3 1 -0.000828822 -0.000067051 0.000452693 4 1 -0.000828906 0.000066984 0.000452611 5 6 -0.002405901 -0.000022323 0.001026008 6 1 0.000148405 0.000044745 0.000218177 7 1 -0.000192698 -0.000020542 -0.000308071 8 6 -0.002406872 0.000021520 0.001027345 9 1 0.000148127 -0.000044737 0.000218368 10 1 -0.000192729 0.000020369 -0.000307756 11 6 0.006242128 0.000036609 -0.004447086 12 6 0.001167874 -0.000000550 0.001508115 13 6 0.006242548 -0.000035428 -0.004447031 14 1 0.000457390 -0.000001530 -0.000306592 15 1 -0.000139908 -0.000000068 0.000168810 16 1 0.000220178 -0.000000089 0.000324362 17 1 0.000457467 0.000001640 -0.000306578 18 8 0.002650247 0.000049414 -0.000984653 19 8 0.002650919 -0.000049656 -0.000984005 20 6 -0.000682151 0.000206770 0.000062521 21 1 -0.000038563 0.000012196 0.000000141 22 6 -0.000682266 -0.000205891 0.000062443 23 1 -0.000038609 -0.000012137 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.006242548 RMS 0.001899223 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 = 0.000000024 at pt 23 Maximum DWI gradient std dev = 0.003424331 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 = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 3.71621 # 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 -1.363043 1.421170 0.415137 2 6 0 -1.363108 -1.421224 0.414835 3 1 0 -1.266260 -2.504556 0.382810 4 1 0 -1.266174 2.504508 0.383378 5 6 0 -2.160465 -0.779724 -0.695868 6 1 0 -1.822754 -1.164534 -1.666904 7 1 0 -3.195841 -1.137357 -0.606986 8 6 0 -2.160280 0.779955 -0.695817 9 1 0 -1.822221 1.164759 -1.666735 10 1 0 -3.195593 1.137825 -0.607191 11 6 0 0.945898 -0.666289 -1.082550 12 6 0 2.582236 -0.000102 0.228275 13 6 0 0.945964 0.666558 -1.082386 14 1 0 0.432951 -1.391407 -1.689125 15 1 0 2.819923 -0.000242 1.293714 16 1 0 3.500949 -0.000069 -0.387545 17 1 0 0.433098 1.391876 -1.688789 18 8 0 1.799739 -1.143486 -0.094758 19 8 0 1.799847 1.143434 -0.094479 20 6 0 -0.857817 0.729752 1.448901 21 1 0 -0.342313 1.249167 2.251583 22 6 0 -0.857813 -0.730056 1.448730 23 1 0 -0.342255 -1.249656 2.251258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842394 0.000000 3 H 3.927052 1.088124 0.000000 4 H 1.088124 3.927054 5.009064 0.000000 5 C 2.591167 1.510286 2.222205 3.570814 0.000000 6 H 3.351431 2.147278 2.511308 4.239730 1.097742 7 H 3.309070 2.117453 2.563632 4.238823 1.099001 8 C 1.510285 2.591181 3.570815 2.222200 1.559679 9 H 2.147273 3.351272 4.239527 2.511390 2.199546 10 H 2.117470 3.309270 4.239029 2.563535 2.180905 11 C 3.454238 2.853699 3.228026 4.134751 3.132393 12 C 4.197638 4.197634 4.594246 4.594278 4.894392 13 C 2.853687 3.454319 4.134815 3.228015 3.448338 14 H 3.945137 2.766471 2.901608 4.728684 2.843681 15 H 4.504389 4.504372 4.878343 4.878389 5.419437 16 H 5.130560 5.130550 5.439870 5.439917 5.723158 17 H 2.766494 3.945266 4.728797 2.901612 3.525381 18 O 4.103736 3.215653 3.388353 4.789186 4.022049 19 O 3.215699 4.103797 4.789222 3.388415 4.443454 20 C 1.342378 2.439530 3.429887 2.109941 2.928386 21 H 2.108082 3.398036 4.293766 2.433021 4.013670 22 C 2.439538 1.342376 2.109944 3.429889 2.509716 23 H 3.398038 2.108085 2.433034 4.293757 3.494607 6 7 8 9 10 6 H 0.000000 7 H 1.734800 0.000000 8 C 2.199538 2.180909 0.000000 9 H 2.329293 2.882644 1.097742 0.000000 10 H 2.882453 2.275182 1.098999 1.734793 0.000000 11 C 2.873178 4.195482 3.448119 3.369940 4.542328 12 C 4.934729 5.947872 4.894272 4.934289 5.947789 13 C 3.370513 4.542539 3.132259 2.872720 4.195283 14 H 2.267194 3.795220 3.525098 3.408854 4.553452 15 H 5.628080 6.410547 5.419351 5.627699 6.410544 16 H 5.597727 6.796217 5.723022 5.597258 6.796082 17 H 3.409484 4.553737 2.843598 2.266834 3.794970 18 O 3.948993 5.021776 4.443270 4.573587 5.515461 19 O 4.574109 5.515575 4.021981 3.948648 5.021686 20 C 3.771957 3.630306 2.509730 3.290363 3.139942 21 H 4.834480 4.691432 3.494615 4.189328 4.040569 22 C 3.290450 3.139783 2.928419 3.771807 3.630566 23 H 4.189405 4.040436 4.013700 4.834290 4.691730 11 12 13 14 15 11 C 0.000000 12 C 2.199925 0.000000 13 C 1.332847 2.199922 0.000000 14 H 1.075567 3.198684 2.206022 0.000000 15 H 3.098745 1.091630 3.098742 4.065748 0.000000 16 H 2.730415 1.106014 2.730411 3.611446 1.813954 17 H 2.206022 3.198677 1.075566 2.783283 4.065742 18 O 1.390142 1.422666 2.231726 2.114611 2.067761 19 O 2.231728 1.422666 1.390139 3.291917 2.067761 20 C 3.407427 3.722443 3.108864 4.001575 3.752699 21 H 4.055232 3.769275 3.621387 4.806542 3.532460 22 C 3.108829 3.722403 3.407447 3.456818 3.752652 23 H 3.621316 3.769150 4.055190 4.018414 3.532321 16 17 18 19 20 16 H 0.000000 17 H 3.611434 0.000000 18 O 2.070565 3.291915 0.000000 19 O 2.070564 2.114604 2.286920 0.000000 20 C 4.785814 3.456873 3.599237 3.101021 0.000000 21 H 4.826619 4.018478 3.977247 3.178685 1.086202 22 C 4.785770 4.001634 3.100946 3.599252 1.459808 23 H 4.826486 4.806541 3.178553 3.977180 2.197189 21 22 23 21 H 0.000000 22 C 2.197188 0.000000 23 H 2.498823 1.086202 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): 1.8617811 0.9180708 0.8627340 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 635.1477335345 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.32D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000298 0.000000 0.000211 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.531041229 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.30D-01 1.24D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.17D-02 2.77D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.40D-05 1.11D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.72D-07 5.12D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.81D-10 1.69D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.82D-13 5.02D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.81D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.005419391 0.000570119 0.002935960 2 6 -0.005418774 -0.000570325 0.002935940 3 1 -0.000749869 -0.000046592 0.000407295 4 1 -0.000749950 0.000046550 0.000407222 5 6 -0.002381291 -0.000017783 0.001011777 6 1 0.000109735 0.000041766 0.000206341 7 1 -0.000185211 -0.000020879 -0.000258797 8 6 -0.002382158 0.000017032 0.001012906 9 1 0.000109505 -0.000041763 0.000206502 10 1 -0.000185244 0.000020730 -0.000258533 11 6 0.005754020 0.000024954 -0.004010676 12 6 0.001110914 -0.000000541 0.001503891 13 6 0.005754357 -0.000023922 -0.004010614 14 1 0.000451496 -0.000000083 -0.000306767 15 1 -0.000160820 -0.000000058 0.000166601 16 1 0.000221978 -0.000000086 0.000344255 17 1 0.000451550 0.000000205 -0.000306756 18 8 0.002671797 0.000015848 -0.001098572 19 8 0.002672471 -0.000016006 -0.001097981 20 6 -0.000784040 0.000166512 0.000098777 21 1 -0.000053457 0.000010149 0.000006267 22 6 -0.000784122 -0.000165735 0.000098687 23 1 -0.000053496 -0.000010091 0.000006275 ------------------------------------------------------------------- Cartesian Forces: Max 0.005754357 RMS 0.001754932 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 = 0.000000018 at pt 72 Maximum DWI gradient std dev = 0.003440894 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 = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 3.98166 # 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 -1.377227 1.422528 0.422715 2 6 0 -1.377290 -1.422582 0.422413 3 1 0 -1.289371 -2.506812 0.395298 4 1 0 -1.289287 2.506763 0.395864 5 6 0 -2.166882 -0.779694 -0.693080 6 1 0 -1.819536 -1.163482 -1.661158 7 1 0 -3.202737 -1.138373 -0.614542 8 6 0 -2.166699 0.779923 -0.693026 9 1 0 -1.819010 1.163706 -1.660983 10 1 0 -3.202489 1.138836 -0.614740 11 6 0 0.961035 -0.666131 -1.093058 12 6 0 2.585188 -0.000103 0.232387 13 6 0 0.961102 0.666403 -1.092895 14 1 0 0.447343 -1.391484 -1.698955 15 1 0 2.814505 -0.000244 1.299640 16 1 0 3.508614 -0.000072 -0.376375 17 1 0 0.447492 1.391957 -1.698619 18 8 0 1.805254 -1.143510 -0.097087 19 8 0 1.805363 1.143459 -0.096807 20 6 0 -0.860071 0.730136 1.449281 21 1 0 -0.344263 1.249503 2.251814 22 6 0 -0.860066 -0.730437 1.449110 23 1 0 -0.344205 -1.249990 2.251489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.845109 0.000000 3 H 3.930417 1.088127 0.000000 4 H 1.088127 3.930420 5.013575 0.000000 5 C 2.591974 1.510326 2.222055 3.571662 0.000000 6 H 3.350463 2.145689 2.512891 4.240660 1.097778 7 H 3.311585 2.118562 2.559955 4.239012 1.099006 8 C 1.510326 2.591987 3.571663 2.222051 1.559617 9 H 2.145683 3.350304 4.240461 2.512972 2.198785 10 H 2.118578 3.311782 4.239215 2.559861 2.181600 11 C 3.482461 2.887323 3.266135 4.165105 3.155431 12 C 4.214360 4.214354 4.617611 4.617646 4.903714 13 C 2.887313 3.482541 4.165169 3.266126 3.469197 14 H 3.968526 2.798295 2.940413 4.753996 2.867097 15 H 4.512637 4.512617 4.893108 4.893159 5.421502 16 H 5.151095 5.151082 5.468078 5.468129 5.737540 17 H 2.798320 3.968656 4.754112 2.940418 3.544309 18 O 4.121035 3.236719 3.417271 4.810788 4.033043 19 O 3.236768 4.121096 4.810823 3.417336 4.453402 20 C 1.341900 2.440526 3.431182 2.109578 2.928660 21 H 2.107738 3.399102 4.295321 2.432761 4.013974 22 C 2.440533 1.341898 2.109580 3.431184 2.509815 23 H 3.399103 2.107741 2.432773 4.295313 3.494827 6 7 8 9 10 6 H 0.000000 7 H 1.734728 0.000000 8 C 2.198777 2.181603 0.000000 9 H 2.327188 2.882587 1.097778 0.000000 10 H 2.882398 2.277209 1.099004 1.734721 0.000000 11 C 2.881262 4.217699 3.468979 3.376313 4.563072 12 C 4.933614 5.959280 4.903596 4.933179 5.959195 13 C 3.376884 4.563287 3.155300 2.880808 4.217501 14 H 2.278630 3.816163 3.544025 3.415669 4.571577 15 H 5.620834 6.416122 5.421417 5.620456 6.416118 16 H 5.602978 6.811364 5.737407 5.602515 6.811229 17 H 3.416297 4.571866 2.867019 2.278277 3.815918 18 O 3.947888 5.034656 4.453218 4.572123 5.527618 19 O 4.572642 5.527736 4.032978 3.947548 5.034567 20 C 3.765792 3.638513 2.509828 3.283487 3.148673 21 H 4.828071 4.699875 3.494834 4.182370 4.049548 22 C 3.283576 3.148519 2.928690 3.765638 3.638764 23 H 4.182450 4.049419 4.014000 4.827879 4.700164 11 12 13 14 15 11 C 0.000000 12 C 2.199607 0.000000 13 C 1.332533 2.199603 0.000000 14 H 1.075698 3.199437 2.205936 0.000000 15 H 3.098993 1.091611 3.098990 4.065780 0.000000 16 H 2.728997 1.106032 2.728994 3.613395 1.814060 17 H 2.205936 3.199431 1.075698 2.783441 4.065775 18 O 1.390164 1.422754 2.231593 2.114567 2.067967 19 O 2.231596 1.422754 1.390161 3.291964 2.067967 20 C 3.424832 3.726108 3.127841 4.015220 3.749447 21 H 4.069598 3.771111 3.637452 4.817679 3.527934 22 C 3.127806 3.726068 3.424851 3.472264 3.749400 23 H 3.637381 3.770986 4.069557 4.031448 3.527794 16 17 18 19 20 16 H 0.000000 17 H 3.613384 0.000000 18 O 2.070480 3.291962 0.000000 19 O 2.070479 2.114560 2.286969 0.000000 20 C 4.790786 3.472319 3.606350 3.108981 0.000000 21 H 4.828403 4.031512 3.982998 3.185618 1.086214 22 C 4.790741 4.015279 3.108905 3.606364 1.460573 23 H 4.828269 4.817678 3.185487 3.982931 2.197852 21 22 23 21 H 0.000000 22 C 2.197852 0.000000 23 H 2.499494 1.086213 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): 1.8568958 0.9111401 0.8572815 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 634.0244640887 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.29D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000306 0.000000 0.000234 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.532173255 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.30D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.18D-02 2.78D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.53D-05 1.11D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.76D-07 5.30D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.78D-10 1.64D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.77D-13 4.90D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.75D-16 1.53D-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 -0.004892158 0.000438463 0.002611221 2 6 -0.004891566 -0.000438640 0.002611191 3 1 -0.000670637 -0.000030913 0.000362168 4 1 -0.000670717 0.000030865 0.000362105 5 6 -0.002334285 -0.000015025 0.000991735 6 1 0.000074089 0.000038324 0.000192942 7 1 -0.000178103 -0.000020375 -0.000212898 8 6 -0.002335024 0.000014350 0.000992672 9 1 0.000073900 -0.000038334 0.000193081 10 1 -0.000178131 0.000020244 -0.000212686 11 6 0.005293288 0.000017457 -0.003614873 12 6 0.001048084 -0.000000501 0.001483558 13 6 0.005293577 -0.000016508 -0.003614771 14 1 0.000438593 0.000001036 -0.000298984 15 1 -0.000177325 -0.000000054 0.000160787 16 1 0.000218756 -0.000000088 0.000358264 17 1 0.000438640 -0.000000934 -0.000298961 18 8 0.002665433 -0.000013404 -0.001180676 19 8 0.002666055 0.000013279 -0.001180170 20 6 -0.000876629 0.000134810 0.000136291 21 1 -0.000064574 0.000008173 0.000010884 22 6 -0.000876662 -0.000134103 0.000136226 23 1 -0.000064605 -0.000008121 0.000010893 ------------------------------------------------------------------- Cartesian Forces: Max 0.005293577 RMS 0.001619850 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 = 0.000000035 at pt 69 Maximum DWI gradient std dev = 0.003456523 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 = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 4.24710 # 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 -1.391105 1.423655 0.430013 2 6 0 -1.391166 -1.423710 0.429711 3 1 0 -1.311720 -2.508700 0.407298 4 1 0 -1.311639 2.508650 0.407863 5 6 0 -2.173691 -0.779663 -0.690121 6 1 0 -1.817251 -1.162444 -1.655332 7 1 0 -3.209859 -1.139406 -0.621214 8 6 0 -2.173510 0.779890 -0.690065 9 1 0 -1.816731 1.162668 -1.655152 10 1 0 -3.209611 1.139865 -0.621406 11 6 0 0.976148 -0.665999 -1.103347 12 6 0 2.588194 -0.000104 0.236767 13 6 0 0.976215 0.666274 -1.103183 14 1 0 0.462432 -1.391508 -1.709277 15 1 0 2.808152 -0.000246 1.305986 16 1 0 3.516892 -0.000075 -0.363942 17 1 0 0.462582 1.391984 -1.708940 18 8 0 1.811196 -1.143595 -0.099770 19 8 0 1.811307 1.143544 -0.099489 20 6 0 -0.862777 0.730467 1.449803 21 1 0 -0.346723 1.249798 2.252220 22 6 0 -0.862773 -0.730766 1.449632 23 1 0 -0.346667 -1.250284 2.251894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.847365 0.000000 3 H 3.933222 1.088126 0.000000 4 H 1.088126 3.933225 5.017350 0.000000 5 C 2.592635 1.510354 2.221912 3.572352 0.000000 6 H 3.349354 2.144111 2.514440 4.241384 1.097817 7 H 3.313945 2.119650 2.556508 4.239168 1.099002 8 C 1.510353 2.592646 3.572354 2.221908 1.559553 9 H 2.144105 3.349195 4.241188 2.514520 2.198034 10 H 2.119666 3.314138 4.239369 2.556416 2.182301 11 C 3.510233 2.920371 3.303321 4.194773 3.178861 12 C 4.230751 4.230743 4.640200 4.640239 4.913490 13 C 2.920364 3.510312 4.194837 3.303314 3.490453 14 H 3.992155 2.830571 2.979198 4.779208 2.891743 15 H 4.519799 4.519776 4.906458 4.906512 5.423163 16 H 5.171635 5.171620 5.495771 5.495825 5.752989 17 H 2.830597 3.992286 4.779325 2.979204 3.564264 18 O 4.138379 3.257904 3.445756 4.832048 4.044786 19 O 3.257956 4.138439 4.832081 3.445825 4.464054 20 C 1.341496 2.441364 3.432283 2.109278 2.928867 21 H 2.107462 3.400006 4.296657 2.432575 4.014212 22 C 2.441371 1.341495 2.109280 3.432285 2.509869 23 H 3.400008 2.107464 2.432586 4.296651 3.494990 6 7 8 9 10 6 H 0.000000 7 H 1.734729 0.000000 8 C 2.198027 2.182305 0.000000 9 H 2.325112 2.882599 1.097817 0.000000 10 H 2.882412 2.279271 1.099000 1.734724 0.000000 11 C 2.890367 4.240190 3.490235 3.383590 4.584102 12 C 4.933459 5.970892 4.913373 4.933027 5.970807 13 C 3.384159 4.584320 3.178733 2.889918 4.239993 14 H 2.291797 3.838379 3.563979 3.423642 4.590774 15 H 5.613774 6.420922 5.423080 5.613399 6.420917 16 H 5.609979 6.827403 5.752858 5.609521 6.827268 17 H 3.424268 4.591068 2.891669 2.291451 3.838137 18 O 3.947880 5.048061 4.463869 4.571643 5.540289 19 O 4.572161 5.540411 4.044724 3.947544 5.047973 20 C 3.759786 3.646139 2.509880 3.276823 3.156762 21 H 4.821859 4.707703 3.494997 4.175651 4.057824 22 C 3.276915 3.156613 2.928894 3.759629 3.646383 23 H 4.175733 4.057698 4.014236 4.821663 4.707984 11 12 13 14 15 11 C 0.000000 12 C 2.199549 0.000000 13 C 1.332273 2.199546 0.000000 14 H 1.075833 3.200305 2.205853 0.000000 15 H 3.099089 1.091609 3.099087 4.065688 0.000000 16 H 2.728655 1.106043 2.728651 3.616039 1.814103 17 H 2.205853 3.200299 1.075833 2.783492 4.065684 18 O 1.390170 1.422868 2.231515 2.114506 2.068168 19 O 2.231516 1.422868 1.390167 3.292015 2.068167 20 C 3.442431 3.730199 3.147022 4.029731 3.745710 21 H 4.084127 3.773333 3.653682 4.829563 3.522955 22 C 3.146987 3.730158 3.442450 3.488760 3.745662 23 H 3.653611 3.773208 4.084086 4.045425 3.522815 16 17 18 19 20 16 H 0.000000 17 H 3.616028 0.000000 18 O 2.070464 3.292013 0.000000 19 O 2.070464 2.114501 2.287139 0.000000 20 C 4.796338 3.488816 3.614335 3.117958 0.000000 21 H 4.830528 4.045488 3.989587 3.193574 1.086227 22 C 4.796292 4.029790 3.117881 3.614348 1.461233 23 H 4.830394 4.829563 3.193444 3.989519 2.198430 21 22 23 21 H 0.000000 22 C 2.198429 0.000000 23 H 2.500082 1.086227 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): 1.8521979 0.9041041 0.8517242 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 632.8934447121 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.26D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000314 0.000000 0.000257 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.533215373 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.30D-01 1.27D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.19D-02 2.78D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.66D-05 1.11D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.80D-07 5.77D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.81D-10 1.66D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.71D-13 4.78D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.69D-16 1.63D-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 -0.004395649 0.000335051 0.002311303 2 6 -0.004395072 -0.000335199 0.002311269 3 1 -0.000593751 -0.000019413 0.000318675 4 1 -0.000593828 0.000019377 0.000318622 5 6 -0.002268289 -0.000013441 0.000966051 6 1 0.000041877 0.000034584 0.000178402 7 1 -0.000171238 -0.000019306 -0.000170864 8 6 -0.002268898 0.000012828 0.000966795 9 1 0.000041733 -0.000034601 0.000178518 10 1 -0.000171259 0.000019197 -0.000170703 11 6 0.004860633 0.000012398 -0.003256780 12 6 0.000981698 -0.000000477 0.001447163 13 6 0.004860862 -0.000011559 -0.003256667 14 1 0.000420854 0.000001849 -0.000285989 15 1 -0.000189284 -0.000000047 0.000151672 16 1 0.000211026 -0.000000085 0.000366369 17 1 0.000420888 -0.000001750 -0.000285966 18 8 0.002632611 -0.000037136 -0.001232581 19 8 0.002633195 0.000037058 -0.001232116 20 6 -0.000956211 0.000109512 0.000173862 21 1 -0.000072835 0.000006382 0.000014579 22 6 -0.000956206 -0.000108890 0.000173799 23 1 -0.000072857 -0.000006333 0.000014586 ------------------------------------------------------------------- Cartesian Forces: Max 0.004860862 RMS 0.001493528 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 = 0.000000044 at pt 69 Maximum DWI gradient std dev = 0.003488713 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 = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 4.51255 # 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 -1.404644 1.424590 0.437023 2 6 0 -1.404703 -1.424645 0.436721 3 1 0 -1.333164 -2.510263 0.418733 4 1 0 -1.333086 2.510211 0.419296 5 6 0 -2.180869 -0.779634 -0.686997 6 1 0 -1.815950 -1.161433 -1.649472 7 1 0 -3.217210 -1.140435 -0.626955 8 6 0 -2.180690 0.779860 -0.686939 9 1 0 -1.815434 1.161656 -1.649287 10 1 0 -3.216963 1.140890 -0.627141 11 6 0 0.991234 -0.665887 -1.113433 12 6 0 2.591238 -0.000106 0.241388 13 6 0 0.991302 0.666165 -1.113268 14 1 0 0.478092 -1.391497 -1.719966 15 1 0 2.800907 -0.000248 1.312686 16 1 0 3.525701 -0.000078 -0.350320 17 1 0 0.478243 1.391977 -1.719628 18 8 0 1.817546 -1.143739 -0.102785 19 8 0 1.817657 1.143687 -0.102503 20 6 0 -0.865956 0.730754 1.450485 21 1 0 -0.349676 1.250051 2.252800 22 6 0 -0.865952 -0.731052 1.450314 23 1 0 -0.349621 -1.250535 2.252475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.849234 0.000000 3 H 3.935544 1.088121 0.000000 4 H 1.088122 3.935546 5.020474 0.000000 5 C 2.593174 1.510369 2.221783 3.572913 0.000000 6 H 3.348156 2.142570 2.515928 4.241926 1.097859 7 H 3.316142 2.120699 2.553335 4.239314 1.098992 8 C 1.510369 2.593185 3.572914 2.221779 1.559494 9 H 2.142562 3.347997 4.241731 2.516008 2.197306 10 H 2.120715 3.316332 4.239512 2.553245 2.182999 11 C 3.537547 2.952829 3.339473 4.223663 3.202659 12 C 4.246775 4.246764 4.661896 4.661938 4.923675 13 C 2.952824 3.537625 4.223726 3.339467 3.512081 14 H 4.015923 2.863095 3.017668 4.804179 2.917443 15 H 4.525882 4.525856 4.918320 4.918379 5.424414 16 H 5.192098 5.192081 5.522774 5.522832 5.769402 17 H 2.863123 4.016053 4.804296 3.017675 3.585122 18 O 4.155744 3.279155 3.473664 4.852875 4.057240 19 O 3.279210 4.155802 4.852907 3.473737 4.475379 20 C 1.341155 2.442071 3.433218 2.109035 2.929010 21 H 2.107241 3.400768 4.297791 2.432455 4.014386 22 C 2.442077 1.341154 2.109037 3.433220 2.509874 23 H 3.400769 2.107243 2.432464 4.297785 3.495099 6 7 8 9 10 6 H 0.000000 7 H 1.734794 0.000000 8 C 2.197299 2.183003 0.000000 9 H 2.323090 2.882666 1.097859 0.000000 10 H 2.882480 2.281325 1.098990 1.734789 0.000000 11 C 2.900549 4.262963 3.511863 3.391820 4.605414 12 C 4.934302 5.982678 4.923559 4.933873 5.982592 13 C 3.392388 4.605635 3.202533 2.900103 4.262766 14 H 2.306626 3.861730 3.584837 3.432761 4.610930 15 H 5.606969 6.424948 5.424332 5.606596 6.424942 16 H 5.618698 6.844252 5.769273 5.618244 6.844118 17 H 3.433387 4.611228 2.917372 2.306285 3.861492 18 O 3.949031 5.061969 4.475193 4.572205 5.553445 19 O 4.572723 5.553571 4.057181 3.948699 5.061882 20 C 3.754011 3.653149 2.509884 3.270439 3.164170 21 H 4.815905 4.714887 3.495104 4.169238 4.065379 22 C 3.270535 3.164025 2.929034 3.753850 3.653387 23 H 4.169322 4.065256 4.014408 4.815706 4.715162 11 12 13 14 15 11 C 0.000000 12 C 2.199731 0.000000 13 C 1.332052 2.199729 0.000000 14 H 1.075967 3.201291 2.205774 0.000000 15 H 3.099040 1.091623 3.099037 4.065467 0.000000 16 H 2.729316 1.106047 2.729312 3.619378 1.814089 17 H 2.205774 3.201285 1.075967 2.783474 4.065463 18 O 1.390159 1.423007 2.231481 2.114426 2.068364 19 O 2.231483 1.423007 1.390157 3.292078 2.068363 20 C 3.460266 3.734738 3.166451 4.045019 3.741555 21 H 4.098827 3.775930 3.670090 4.842091 3.517561 22 C 3.166415 3.734695 3.460284 3.506183 3.741506 23 H 3.670019 3.775803 4.098785 4.060205 3.517420 16 17 18 19 20 16 H 0.000000 17 H 3.619367 0.000000 18 O 2.070514 3.292077 0.000000 19 O 2.070513 2.114421 2.287425 0.000000 20 C 4.802465 3.506239 3.623197 3.127949 0.000000 21 H 4.832970 4.060268 3.996981 3.202514 1.086243 22 C 4.802419 4.045077 3.127873 3.623209 1.461806 23 H 4.832836 4.842089 3.202384 3.996912 2.198930 21 22 23 21 H 0.000000 22 C 2.198930 0.000000 23 H 2.500586 1.086242 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): 1.8476621 0.8969813 0.8460740 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 631.7558213296 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.24D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000324 0.000000 0.000280 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.534173238 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.30D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.20D-02 2.79D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.78D-05 1.10D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.84D-07 6.24D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.86D-10 1.71D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.66D-13 4.67D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.63D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 -0.003933401 0.000254797 0.002037122 2 6 -0.003932825 -0.000254923 0.002037069 3 1 -0.000521035 -0.000011399 0.000277715 4 1 -0.000521112 0.000011365 0.000277672 5 6 -0.002186492 -0.000012319 0.000934838 6 1 0.000013427 0.000030684 0.000163173 7 1 -0.000164502 -0.000017865 -0.000133034 8 6 -0.002186953 0.000011774 0.000935400 9 1 0.000013328 -0.000030713 0.000163272 10 1 -0.000164513 0.000017774 -0.000132924 11 6 0.004457106 0.000008765 -0.002933843 12 6 0.000913694 -0.000000440 0.001395735 13 6 0.004457300 -0.000008002 -0.002933713 14 1 0.000399745 0.000002389 -0.000269656 15 1 -0.000196763 -0.000000042 0.000139707 16 1 0.000199451 -0.000000083 0.000368762 17 1 0.000399774 -0.000002303 -0.000269628 18 8 0.002575693 -0.000055050 -0.001256709 19 8 0.002576218 0.000054996 -0.001256288 20 6 -0.001020167 0.000088829 0.000210091 21 1 -0.000078923 0.000004808 0.000017598 22 6 -0.001020115 -0.000088278 0.000210038 23 1 -0.000078935 -0.000004764 0.000017603 ------------------------------------------------------------------- Cartesian Forces: Max 0.004457300 RMS 0.001375704 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 = 0.000000056 at pt 68 Maximum DWI gradient std dev = 0.003565518 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 = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 4.77800 # 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 -1.417817 1.425362 0.443738 2 6 0 -1.417874 -1.425418 0.443435 3 1 0 -1.353600 -2.511544 0.429546 4 1 0 -1.353525 2.511491 0.430108 5 6 0 -2.188387 -0.779611 -0.683717 6 1 0 -1.815662 -1.160463 -1.643623 7 1 0 -3.224789 -1.141439 -0.631734 8 6 0 -2.188209 0.779834 -0.683657 9 1 0 -1.815150 1.160685 -1.643434 10 1 0 -3.224541 1.141890 -0.631917 11 6 0 1.006294 -0.665791 -1.123332 12 6 0 2.594305 -0.000107 0.246213 13 6 0 1.006363 0.666072 -1.123167 14 1 0 0.494211 -1.391465 -1.730915 15 1 0 2.792832 -0.000250 1.319662 16 1 0 3.534948 -0.000082 -0.335613 17 1 0 0.494364 1.391949 -1.730576 18 8 0 1.824277 -1.143935 -0.106103 19 8 0 1.824390 1.143883 -0.105820 20 6 0 -0.869619 0.731005 1.451345 21 1 0 -0.353107 1.250261 2.253560 22 6 0 -0.869615 -0.731301 1.451174 23 1 0 -0.353052 -1.250743 2.253235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.850780 0.000000 3 H 3.937455 1.088115 0.000000 4 H 1.088115 3.937457 5.023034 0.000000 5 C 2.593615 1.510374 2.221670 3.573367 0.000000 6 H 3.346916 2.141086 2.517330 4.242308 1.097903 7 H 3.318170 2.121691 2.550461 4.239461 1.098977 8 C 1.510374 2.593625 3.573368 2.221667 1.559445 9 H 2.141078 3.346756 4.242115 2.517410 2.196613 10 H 2.121707 3.318358 4.239658 2.550373 2.183681 11 C 3.564400 2.984691 3.374512 4.251711 3.226794 12 C 4.262406 4.262392 4.682614 4.682660 4.934221 13 C 2.984688 3.564477 4.251774 3.374509 3.534054 14 H 4.039738 2.895690 3.055581 4.828790 2.944031 15 H 4.530913 4.530885 4.928671 4.928734 5.425262 16 H 5.212404 5.212384 5.548947 5.549008 5.786657 17 H 2.895720 4.039868 4.828908 3.055589 3.606762 18 O 4.173103 3.300419 3.500882 4.873201 4.070361 19 O 3.300477 4.173160 4.873231 3.500959 4.487334 20 C 1.340868 2.442667 3.434011 2.108843 2.929096 21 H 2.107066 3.401402 4.298743 2.432389 4.014503 22 C 2.442673 1.340866 2.108845 3.434013 2.509832 23 H 3.401404 2.107068 2.432397 4.298737 3.495155 6 7 8 9 10 6 H 0.000000 7 H 1.734912 0.000000 8 C 2.196606 2.183686 0.000000 9 H 2.321148 2.882775 1.097903 0.000000 10 H 2.882589 2.283329 1.098975 1.734907 0.000000 11 C 2.911845 4.286020 3.533836 3.401039 4.627004 12 C 4.936164 5.994604 4.934106 4.935736 5.994517 13 C 3.401607 4.627229 3.226670 2.911401 4.285823 14 H 2.323036 3.886087 3.606476 3.443003 4.631933 15 H 5.600479 6.428220 5.425180 5.600107 6.428212 16 H 5.629068 6.861809 5.786530 5.628616 6.861675 17 H 3.443630 4.632235 2.943963 2.322699 3.885850 18 O 3.951379 5.076353 4.487148 4.573848 5.567049 19 O 4.574367 5.567179 4.070304 3.951049 5.076267 20 C 3.748530 3.659520 2.509841 3.264401 3.170878 21 H 4.810270 4.721409 3.495161 4.163191 4.072205 22 C 3.264499 3.170735 2.929117 3.748366 3.659753 23 H 4.163278 4.072084 4.014522 4.810067 4.721679 11 12 13 14 15 11 C 0.000000 12 C 2.200129 0.000000 13 C 1.331863 2.200126 0.000000 14 H 1.076099 3.202390 2.205700 0.000000 15 H 3.098851 1.091652 3.098849 4.065114 0.000000 16 H 2.730890 1.106043 2.730886 3.623381 1.814021 17 H 2.205700 3.202385 1.076098 2.783414 4.065110 18 O 1.390134 1.423169 2.231485 2.114322 2.068555 19 O 2.231487 1.423169 1.390132 3.292157 2.068554 20 C 3.478369 3.739737 3.186164 4.060996 3.737060 21 H 4.113712 3.778902 3.686695 4.855173 3.511819 22 C 3.186127 3.739694 3.478387 3.524419 3.737010 23 H 3.686624 3.778775 4.113670 4.075673 3.511677 16 17 18 19 20 16 H 0.000000 17 H 3.623371 0.000000 18 O 2.070621 3.292156 0.000000 19 O 2.070621 2.114318 2.287818 0.000000 20 C 4.809150 3.524474 3.632922 3.138935 0.000000 21 H 4.835716 4.075736 4.005145 3.212395 1.086260 22 C 4.809102 4.061054 3.138858 3.632933 1.462306 23 H 4.835580 4.855171 3.212265 4.005075 2.199362 21 22 23 21 H 0.000000 22 C 2.199362 0.000000 23 H 2.501004 1.086259 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): 1.8432650 0.8897912 0.8403450 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 630.6130396928 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.23D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000334 0.000000 0.000301 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.535052655 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.30D-01 1.29D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.20D-02 2.79D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.89D-05 1.10D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.89D-07 6.70D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.92D-10 1.75D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.62D-13 4.63D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.59D-16 1.76D-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 -0.003508982 0.000193210 0.001789426 2 6 -0.003508392 -0.000193317 0.001789347 3 1 -0.000453885 -0.000006082 0.000240024 4 1 -0.000453964 0.000006055 0.000239993 5 6 -0.002092310 -0.000011268 0.000898613 6 1 -0.000010932 0.000026794 0.000147828 7 1 -0.000157765 -0.000016181 -0.000099753 8 6 -0.002092616 0.000010782 0.000898997 9 1 -0.000010981 -0.000026835 0.000147912 10 1 -0.000157761 0.000016111 -0.000099695 11 6 0.004083875 0.000006133 -0.002644035 12 6 0.000845900 -0.000000409 0.001331263 13 6 0.004084040 -0.000005450 -0.002643908 14 1 0.000376578 0.000002796 -0.000251421 15 1 -0.000200011 -0.000000036 0.000125574 16 1 0.000184848 -0.000000079 0.000365821 17 1 0.000376599 -0.000002714 -0.000251393 18 8 0.002497950 -0.000067366 -0.001256241 19 8 0.002498426 0.000067338 -0.001255842 20 6 -0.001067187 0.000071844 0.000243624 21 1 -0.000083172 0.000003503 0.000020152 22 6 -0.001067085 -0.000071367 0.000243562 23 1 -0.000083174 -0.000003463 0.000020153 ------------------------------------------------------------------- Cartesian Forces: Max 0.004084040 RMS 0.001266306 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 = 0.000000069 at pt 68 Maximum DWI gradient std dev = 0.003732589 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 = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 5.04345 # 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 -1.430610 1.426001 0.450157 2 6 0 -1.430665 -1.426057 0.449854 3 1 0 -1.372964 -2.512585 0.439703 4 1 0 -1.372893 2.512531 0.440264 5 6 0 -2.196210 -0.779592 -0.680295 6 1 0 -1.816391 -1.159545 -1.637826 7 1 0 -3.232587 -1.142401 -0.635549 8 6 0 -2.196033 0.779814 -0.680234 9 1 0 -1.815879 1.159764 -1.637633 10 1 0 -3.232339 1.142849 -0.635730 11 6 0 1.021331 -0.665708 -1.133060 12 6 0 2.597380 -0.000109 0.251200 13 6 0 1.021401 0.665990 -1.132894 14 1 0 0.510692 -1.391421 -1.742033 15 1 0 2.784010 -0.000252 1.326823 16 1 0 3.544531 -0.000085 -0.319950 17 1 0 0.510845 1.391908 -1.741693 18 8 0 1.831357 -1.144178 -0.109691 19 8 0 1.831471 1.144126 -0.109407 20 6 0 -0.873763 0.731225 1.452396 21 1 0 -0.357003 1.250432 2.254508 22 6 0 -0.873759 -0.731519 1.452224 23 1 0 -0.356947 -1.250912 2.254183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852058 0.000000 3 H 3.939022 1.088107 0.000000 4 H 1.088107 3.939023 5.025116 0.000000 5 C 2.593975 1.510369 2.221575 3.573734 0.000000 6 H 3.345676 2.139678 2.518625 4.242557 1.097949 7 H 3.320025 2.122613 2.547895 4.239618 1.098959 8 C 1.510369 2.593984 3.573736 2.221573 1.559405 9 H 2.139669 3.345514 4.242364 2.518705 2.195962 10 H 2.122629 3.320211 4.239815 2.547809 2.184337 11 C 3.590799 3.015963 3.408400 4.278886 3.251236 12 C 4.277625 4.277608 4.702308 4.702358 4.945076 13 C 3.015962 3.590875 4.278947 3.408399 3.556343 14 H 4.063522 2.928213 3.092756 4.852953 2.971353 15 H 4.534949 4.534917 4.937533 4.937602 5.425725 16 H 5.232477 5.232453 5.574180 5.574247 5.804617 17 H 2.928245 4.063652 4.853070 3.092766 3.629067 18 O 4.190427 3.321646 3.527328 4.892974 4.084092 19 O 3.321707 4.190482 4.893001 3.527410 4.499869 20 C 1.340625 2.443173 3.434683 2.108695 2.929130 21 H 2.106926 3.401928 4.299534 2.432366 4.014567 22 C 2.443178 1.340624 2.108696 3.434685 2.509747 23 H 3.401930 2.106928 2.432374 4.299529 3.495167 6 7 8 9 10 6 H 0.000000 7 H 1.735070 0.000000 8 C 2.195956 2.184342 0.000000 9 H 2.319309 2.882915 1.097949 0.000000 10 H 2.882728 2.285250 1.098956 1.735066 0.000000 11 C 2.924266 4.309359 3.556124 3.411262 4.648863 12 C 4.939036 6.006635 4.944962 4.938608 6.006548 13 C 3.411832 4.649091 3.251113 2.923822 4.309161 14 H 2.340927 3.911324 3.628779 3.454327 4.653677 15 H 5.594354 6.430774 5.425644 5.593981 6.430766 16 H 5.640977 6.879958 5.804491 5.640526 6.879824 17 H 3.454957 4.653984 2.971287 2.340591 3.911088 18 O 3.954933 5.091175 4.499681 4.576580 5.581060 19 O 4.577102 5.581193 4.084037 3.954603 5.091089 20 C 3.743398 3.665247 2.509755 3.258759 3.176883 21 H 4.805004 4.727268 3.495172 4.157560 4.078309 22 C 3.258861 3.176742 2.929149 3.743229 3.665476 23 H 4.157650 4.078189 4.014584 4.804797 4.727533 11 12 13 14 15 11 C 0.000000 12 C 2.200710 0.000000 13 C 1.331698 2.200708 0.000000 14 H 1.076225 3.203590 2.205632 0.000000 15 H 3.098531 1.091694 3.098529 4.064628 0.000000 16 H 2.733265 1.106032 2.733262 3.627990 1.813905 17 H 2.205632 3.203585 1.076224 2.783329 4.064625 18 O 1.390093 1.423351 2.231521 2.114196 2.068741 19 O 2.231522 1.423351 1.390092 3.292252 2.068741 20 C 3.496768 3.745204 3.206186 4.077587 3.732309 21 H 4.128802 3.782257 3.703520 4.868738 3.505819 22 C 3.206149 3.745160 3.496785 3.543367 3.732258 23 H 3.703448 3.782128 4.128759 4.091733 3.505675 16 17 18 19 20 16 H 0.000000 17 H 3.627981 0.000000 18 O 2.070778 3.292250 0.000000 19 O 2.070778 2.114191 2.288305 0.000000 20 C 4.816363 3.543423 3.643478 3.150874 0.000000 21 H 4.838759 4.091796 4.014039 3.223168 1.086278 22 C 4.816314 4.077644 3.150796 3.643488 1.462744 23 H 4.838621 4.868735 3.223037 4.013968 2.199734 21 22 23 21 H 0.000000 22 C 2.199733 0.000000 23 H 2.501344 1.086278 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): 1.8389859 0.8825533 0.8345522 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 629.4667962827 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.22D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000344 0.000000 0.000320 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.535859534 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.30D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.21D-02 2.80D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.00D-05 1.10D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.94D-07 7.10D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.99D-10 1.79D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.58D-13 4.79D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.54D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.003124035 0.000146384 0.001568385 2 6 -0.003123423 -0.000146475 0.001568273 3 1 -0.000393295 -0.000002827 0.000206110 4 1 -0.000393378 0.000002802 0.000206092 5 6 -0.001989438 -0.000010155 0.000858163 6 1 -0.000030964 0.000023066 0.000132869 7 1 -0.000150940 -0.000014398 -0.000071273 8 6 -0.001989575 0.000009727 0.000858373 9 1 -0.000030961 -0.000023121 0.000132943 10 1 -0.000150918 0.000014348 -0.000071270 11 6 0.003740929 0.000004366 -0.002384951 12 6 0.000779822 -0.000000375 0.001256452 13 6 0.003741078 -0.000003744 -0.002384823 14 1 0.000352674 0.000003121 -0.000232635 15 1 -0.000199460 -0.000000031 0.000109994 16 1 0.000168130 -0.000000075 0.000358133 17 1 0.000352693 -0.000003047 -0.000232606 18 8 0.002403273 -0.000074566 -0.001234961 19 8 0.002403698 0.000074553 -0.001234583 20 6 -0.001097185 0.000057862 0.000273438 21 1 -0.000085857 0.000002462 0.000022262 22 6 -0.001097022 -0.000057451 0.000273358 23 1 -0.000085845 -0.000002426 0.000022258 ------------------------------------------------------------------- Cartesian Forces: Max 0.003741078 RMS 0.001165115 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 = 0.000000078 at pt 68 Maximum DWI gradient std dev = 0.004023583 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 = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 5.30890 # 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 -1.443017 1.426530 0.456287 2 6 0 -1.443069 -1.426586 0.455984 3 1 0 -1.391237 -2.513427 0.449194 4 1 0 -1.391171 2.513372 0.449754 5 6 0 -2.204304 -0.779578 -0.676747 6 1 0 -1.818109 -1.158685 -1.632114 7 1 0 -3.240594 -1.143309 -0.638422 8 6 0 -2.204127 0.779798 -0.676686 9 1 0 -1.817595 1.158901 -1.631917 10 1 0 -3.240344 1.143756 -0.638605 11 6 0 1.036348 -0.665634 -1.142633 12 6 0 2.600451 -0.000110 0.256303 13 6 0 1.036418 0.665919 -1.142466 14 1 0 0.527463 -1.391369 -1.753256 15 1 0 2.774539 -0.000253 1.334081 16 1 0 3.554346 -0.000089 -0.303475 17 1 0 0.527617 1.391860 -1.752915 18 8 0 1.838749 -1.144460 -0.113513 19 8 0 1.838864 1.144408 -0.113227 20 6 0 -0.878378 0.731418 1.453647 21 1 0 -0.361346 1.250568 2.255648 22 6 0 -0.878372 -0.731711 1.453475 23 1 0 -0.361290 -1.251047 2.255323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.853116 0.000000 3 H 3.940304 1.088097 0.000000 4 H 1.088098 3.940305 5.026799 0.000000 5 C 2.594270 1.510357 2.221498 3.574033 0.000000 6 H 3.344465 2.138359 2.519799 4.242694 1.097995 7 H 3.321708 2.123456 2.545634 4.239789 1.098939 8 C 1.510357 2.594279 3.574035 2.221496 1.559376 9 H 2.138348 3.344301 4.242499 2.519878 2.195358 10 H 2.123472 3.321894 4.239987 2.545548 2.184960 11 C 3.616759 3.046659 3.441137 4.305186 3.275951 12 C 4.292427 4.292407 4.720968 4.721024 4.956190 13 C 3.046661 3.616832 4.305245 3.441139 3.578915 14 H 4.087227 2.960570 3.129091 4.876619 2.999284 15 H 4.538062 4.538027 4.944973 4.945046 5.425831 16 H 5.252248 5.252221 5.598408 5.598479 5.823142 17 H 2.960603 4.087355 4.876735 3.129103 3.651940 18 O 4.207689 3.342790 3.552959 4.912167 4.098371 19 O 3.342856 4.207743 4.912192 3.553046 4.512924 20 C 1.340420 2.443602 3.435254 2.108582 2.929125 21 H 2.106816 3.402362 4.300188 2.432378 4.014589 22 C 2.443607 1.340419 2.108583 3.435256 2.509628 23 H 3.402364 2.106818 2.432385 4.300184 3.495142 6 7 8 9 10 6 H 0.000000 7 H 1.735259 0.000000 8 C 2.195351 2.184964 0.000000 9 H 2.317586 2.883076 1.097995 0.000000 10 H 2.882888 2.287065 1.098936 1.735255 0.000000 11 C 2.937791 4.332970 3.578695 3.422473 4.670977 12 C 4.942882 6.018741 4.956077 4.942450 6.018652 13 C 3.423048 4.671209 3.275829 2.937343 4.332770 14 H 2.360195 3.937339 3.651650 3.466684 4.676074 15 H 5.588621 6.432663 5.425751 5.588244 6.432655 16 H 5.654281 6.898575 5.823016 5.653827 6.898442 17 H 3.467318 4.676386 2.999219 2.359858 3.937101 18 O 3.959666 5.106393 4.512735 4.580380 5.595430 19 O 4.580906 5.595567 4.098317 3.959334 5.106307 20 C 3.738650 3.670344 2.509635 3.253549 3.182205 21 H 4.800140 4.732479 3.495146 4.152376 4.083716 22 C 3.253655 3.182065 2.929142 3.738476 3.670571 23 H 4.152471 4.083596 4.014605 4.799928 4.732742 11 12 13 14 15 11 C 0.000000 12 C 2.201445 0.000000 13 C 1.331553 2.201443 0.000000 14 H 1.076344 3.204873 2.205569 0.000000 15 H 3.098087 1.091747 3.098085 4.064013 0.000000 16 H 2.736320 1.106014 2.736317 3.633118 1.813750 17 H 2.205568 3.204868 1.076344 2.783228 4.064010 18 O 1.390039 1.423549 2.231581 2.114047 2.068922 19 O 2.231582 1.423549 1.390038 3.292360 2.068922 20 C 3.515480 3.751136 3.226537 4.094734 3.727390 21 H 4.144115 3.786003 3.720583 4.882737 3.499659 22 C 3.226499 3.751090 3.515495 3.562955 3.727337 23 H 3.720511 3.785873 4.144070 4.108318 3.499513 16 17 18 19 20 16 H 0.000000 17 H 3.633109 0.000000 18 O 2.070977 3.292359 0.000000 19 O 2.070977 2.114043 2.288869 0.000000 20 C 4.824067 3.563011 3.654817 3.163710 0.000000 21 H 4.842096 4.108381 4.023618 3.234775 1.086298 22 C 4.824016 4.094789 3.163631 3.654826 1.463129 23 H 4.841957 4.882733 3.234642 4.023545 2.200052 21 22 23 21 H 0.000000 22 C 2.200052 0.000000 23 H 2.501615 1.086298 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): 1.8348063 0.8752862 0.8287115 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 628.3188384516 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.22D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000355 0.000000 0.000336 Rot= 1.000000 0.000000 0.000100 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.536599673 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.30D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.21D-02 2.80D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.11D-05 1.10D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.98D-07 7.45D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.05D-10 1.82D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.57D-13 4.93D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.50D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.002777962 0.000111052 0.001372998 2 6 -0.002777322 -0.000111131 0.001372850 3 1 -0.000339663 -0.000001023 0.000176185 4 1 -0.000339753 0.000001001 0.000176180 5 6 -0.001881127 -0.000009065 0.000814471 6 1 -0.000046748 0.000019620 0.000118684 7 1 -0.000143944 -0.000012647 -0.000047568 8 6 -0.001881083 0.000008688 0.000814506 9 1 -0.000046689 -0.000019691 0.000118751 10 1 -0.000143901 0.000012619 -0.000047621 11 6 0.003426765 0.000003362 -0.002153592 12 6 0.000716483 -0.000000346 0.001174294 13 6 0.003426899 -0.000002795 -0.002153467 14 1 0.000329165 0.000003399 -0.000214303 15 1 -0.000195677 -0.000000027 0.000093728 16 1 0.000150211 -0.000000070 0.000346446 17 1 0.000329182 -0.000003329 -0.000214276 18 8 0.002295535 -0.000077374 -0.001197015 19 8 0.002295917 0.000077375 -0.001196649 20 6 -0.001111084 0.000046421 0.000298772 21 1 -0.000087190 0.000001676 0.000023989 22 6 -0.001110851 -0.000046071 0.000298661 23 1 -0.000087162 -0.000001643 0.000023976 ------------------------------------------------------------------- Cartesian Forces: Max 0.003426899 RMS 0.001071631 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 = 0.000000082 at pt 68 Maximum DWI gradient std dev = 0.004448192 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 = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 5.57436 # 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 -1.455040 1.426970 0.462138 2 6 0 -1.455089 -1.427026 0.461834 3 1 0 -1.408436 -2.514106 0.458029 4 1 0 -1.408375 2.514051 0.458589 5 6 0 -2.212633 -0.779569 -0.673090 6 1 0 -1.820767 -1.157887 -1.626511 7 1 0 -3.248792 -1.144158 -0.640401 8 6 0 -2.212455 0.779788 -0.673029 9 1 0 -1.820248 1.158099 -1.626312 10 1 0 -3.248540 1.144604 -0.640589 11 6 0 1.051347 -0.665568 -1.152064 12 6 0 2.603509 -0.000112 0.261475 13 6 0 1.051418 0.665855 -1.151897 14 1 0 0.544481 -1.391312 -1.764552 15 1 0 2.764518 -0.000255 1.341347 16 1 0 3.564294 -0.000092 -0.286340 17 1 0 0.544636 1.391807 -1.764209 18 8 0 1.846414 -1.144773 -0.117531 19 8 0 1.846531 1.144721 -0.117244 20 6 0 -0.883443 0.731589 1.455105 21 1 0 -0.366120 1.250675 2.256987 22 6 0 -0.883436 -0.731880 1.454933 23 1 0 -0.366062 -1.251152 2.256661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.853996 0.000000 3 H 3.941354 1.088087 0.000000 4 H 1.088088 3.941355 5.028157 0.000000 5 C 2.594514 1.510340 2.221437 3.574278 0.000000 6 H 3.343305 2.137134 2.520844 4.242739 1.098041 7 H 3.323227 2.124219 2.543662 4.239977 1.098918 8 C 1.510340 2.594522 3.574280 2.221435 1.559357 9 H 2.137122 3.343137 4.242541 2.520924 2.194802 10 H 2.124235 3.323414 4.240178 2.543577 2.185544 11 C 3.642299 3.076802 3.472755 4.330636 3.300906 12 C 4.306815 4.306791 4.738619 4.738679 4.967514 13 C 3.076807 3.642370 4.330693 3.472762 3.601741 14 H 4.110833 2.992717 3.164556 4.899782 3.027738 15 H 4.540336 4.540298 4.951085 4.951164 5.425617 16 H 5.271664 5.271633 5.621601 5.621678 5.842092 17 H 2.992752 4.110960 4.899897 3.164572 3.675316 18 O 4.224865 3.363815 3.577763 4.930776 4.113135 19 O 3.363885 4.224916 4.930798 3.577856 4.526441 20 C 1.340247 2.443969 3.435741 2.108499 2.929089 21 H 2.106730 3.402721 4.300727 2.432416 4.014580 22 C 2.443973 1.340246 2.108500 3.435743 2.509486 23 H 3.402723 2.106731 2.432422 4.300724 3.495090 6 7 8 9 10 6 H 0.000000 7 H 1.735470 0.000000 8 C 2.194796 2.185549 0.000000 9 H 2.315986 2.883253 1.098041 0.000000 10 H 2.883061 2.288762 1.098915 1.735468 0.000000 11 C 2.952375 4.356839 3.601518 3.434637 4.693331 12 C 4.947641 6.030892 4.967399 4.947203 6.030802 13 C 3.435220 4.693568 3.300782 2.951921 4.356635 14 H 2.380744 3.964054 3.675023 3.480022 4.699061 15 H 5.583290 6.433952 5.425536 5.582908 6.433944 16 H 5.668811 6.917542 5.841966 5.668353 6.917407 17 H 3.480665 4.699379 3.027672 2.380402 3.963813 18 O 3.965527 5.121964 4.526249 4.585199 5.610115 19 O 4.585734 5.610256 4.113081 3.965190 5.121878 20 C 3.734307 3.674840 2.509492 3.248791 3.186879 21 H 4.795698 4.737075 3.495094 4.147658 4.088464 22 C 3.248902 3.186739 2.929104 3.734127 3.675067 23 H 4.147756 4.088343 4.014594 4.795479 4.737339 11 12 13 14 15 11 C 0.000000 12 C 2.202302 0.000000 13 C 1.331423 2.202299 0.000000 14 H 1.076457 3.206216 2.205509 0.000000 15 H 3.097530 1.091809 3.097529 4.063276 0.000000 16 H 2.739934 1.105988 2.739931 3.638663 1.813562 17 H 2.205508 3.206212 1.076457 2.783119 4.063274 18 O 1.389974 1.423759 2.231660 2.113880 2.069097 19 O 2.231662 1.423759 1.389973 3.292479 2.069097 20 C 3.534514 3.757522 3.247225 4.112404 3.722386 21 H 4.159667 3.790150 3.737903 4.897149 3.493439 22 C 3.247186 3.757474 3.534528 3.583138 3.722331 23 H 3.737829 3.790016 4.159619 4.125395 3.493289 16 17 18 19 20 16 H 0.000000 17 H 3.638655 0.000000 18 O 2.071208 3.292478 0.000000 19 O 2.071208 2.113876 2.289495 0.000000 20 C 4.832220 3.583195 3.666884 3.177376 0.000000 21 H 4.845729 4.125459 4.033834 3.247156 1.086318 22 C 4.832168 4.112458 3.177295 3.666891 1.463469 23 H 4.845585 4.897142 3.247022 4.033757 2.200326 21 22 23 21 H 0.000000 22 C 2.200325 0.000000 23 H 2.501827 1.086318 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): 1.8307095 0.8680071 0.8228378 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 627.1708058786 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.21D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000365 0.000000 0.000350 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.537278509 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.30D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.21D-02 2.81D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.21D-05 1.10D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.03D-07 7.72D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.12D-10 1.84D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.65D-13 5.05D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.46D-16 1.87D-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 -0.002468671 0.000084493 0.001201490 2 6 -0.002467998 -0.000084564 0.001201302 3 1 -0.000292819 -0.000000167 0.000150154 4 1 -0.000292917 0.000000147 0.000150162 5 6 -0.001769794 -0.000008073 0.000768551 6 1 -0.000058665 0.000016525 0.000105529 7 1 -0.000136745 -0.000011019 -0.000028299 8 6 -0.001769552 0.000007743 0.000768411 9 1 -0.000058547 -0.000016614 0.000105591 10 1 -0.000136676 0.000011014 -0.000028412 11 6 0.003139097 0.000002838 -0.001946793 12 6 0.000656383 -0.000000318 0.001087749 13 6 0.003139220 -0.000002315 -0.001946666 14 1 0.000306613 0.000003636 -0.000196904 15 1 -0.000189293 -0.000000023 0.000077460 16 1 0.000131900 -0.000000066 0.000331593 17 1 0.000306630 -0.000003570 -0.000196878 18 8 0.002178305 -0.000076712 -0.001146496 19 8 0.002178649 0.000076721 -0.001146140 20 6 -0.001110364 0.000037067 0.000319010 21 1 -0.000087374 0.000001109 0.000025373 22 6 -0.001110053 -0.000036771 0.000318860 23 1 -0.000087329 -0.000001080 0.000025351 ------------------------------------------------------------------- Cartesian Forces: Max 0.003139220 RMS 0.000985201 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 = 0.000000081 at pt 68 Maximum DWI gradient std dev = 0.004987814 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 = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 5.83982 # 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 -1.466691 1.427337 0.467724 2 6 0 -1.466736 -1.427394 0.467419 3 1 0 -1.424605 -2.514655 0.466234 4 1 0 -1.424549 2.514598 0.466796 5 6 0 -2.221163 -0.779565 -0.669341 6 1 0 -1.824302 -1.157152 -1.621035 7 1 0 -3.257165 -1.144945 -0.641544 8 6 0 -2.220984 0.779782 -0.669281 9 1 0 -1.823774 1.157359 -1.620833 10 1 0 -3.256908 1.145393 -0.641740 11 6 0 1.066332 -0.665507 -1.161368 12 6 0 2.606546 -0.000113 0.266676 13 6 0 1.066403 0.665797 -1.161201 14 1 0 0.561724 -1.391253 -1.775900 15 1 0 2.754046 -0.000257 1.348546 16 1 0 3.574286 -0.000096 -0.268688 17 1 0 0.561880 1.391752 -1.775556 18 8 0 1.854314 -1.145109 -0.121711 19 8 0 1.854432 1.145057 -0.121423 20 6 0 -0.888935 0.731740 1.456772 21 1 0 -0.371307 1.250758 2.258529 22 6 0 -0.888926 -0.732030 1.456599 23 1 0 -0.371245 -1.251233 2.258201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.854731 0.000000 3 H 3.942217 1.088077 0.000000 4 H 1.088078 3.942217 5.029253 0.000000 5 C 2.594719 1.510320 2.221390 3.574481 0.000000 6 H 3.342212 2.136007 2.521758 4.242710 1.098085 7 H 3.324592 2.124903 2.541958 4.240183 1.098897 8 C 1.510320 2.594726 3.574483 2.221388 1.559347 9 H 2.135994 3.342038 4.242507 2.521840 2.194295 10 H 2.124919 3.324783 4.240388 2.541872 2.186091 11 C 3.667444 3.106421 3.503313 4.355282 3.326068 12 C 4.320798 4.320770 4.755304 4.755371 4.979001 13 C 3.106430 3.667512 4.355335 3.503324 3.624789 14 H 4.134340 3.024639 3.199172 4.922463 3.056648 15 H 4.541859 4.541817 4.955985 4.956071 5.425117 16 H 5.290682 5.290646 5.643760 5.643844 5.861342 17 H 3.024677 4.134465 4.922576 3.199191 3.699143 18 O 4.241932 3.384691 3.601756 4.948812 4.128322 19 O 3.384765 4.241980 4.948829 3.601856 4.540360 20 C 1.340102 2.444285 3.436158 2.108440 2.929033 21 H 2.106662 3.403018 4.301173 2.432471 4.014549 22 C 2.444289 1.340101 2.108441 3.436160 2.509330 23 H 3.403020 2.106663 2.432477 4.301170 3.495021 6 7 8 9 10 6 H 0.000000 7 H 1.735698 0.000000 8 C 2.194289 2.186096 0.000000 9 H 2.314511 2.883439 1.098085 0.000000 10 H 2.883243 2.290338 1.098894 1.735696 0.000000 11 C 2.967958 4.380948 3.624563 3.447704 4.715907 12 C 4.953242 6.043063 4.978886 4.952794 6.042971 13 C 3.448300 4.716150 3.325943 2.967494 4.380739 14 H 2.402480 3.991409 3.698847 3.494291 4.722589 15 H 5.578359 6.434704 5.425036 5.577968 6.434697 16 H 5.684398 6.936744 5.861215 5.683930 6.936608 17 H 3.494947 4.722914 3.056581 2.402129 3.991162 18 O 3.972447 5.137844 4.540165 4.590976 5.625071 19 O 4.591524 5.625216 4.128268 3.972101 5.137755 20 C 3.730378 3.678775 2.509335 3.244492 3.190950 21 H 4.791684 4.741096 3.495024 4.143408 4.092598 22 C 3.244608 3.190807 2.929047 3.730190 3.679005 23 H 4.143512 4.092474 4.014562 4.791457 4.741363 11 12 13 14 15 11 C 0.000000 12 C 2.203252 0.000000 13 C 1.331305 2.203250 0.000000 14 H 1.076562 3.207598 2.205451 0.000000 15 H 3.096870 1.091878 3.096869 4.062427 0.000000 16 H 2.743991 1.105954 2.743988 3.644522 1.813350 17 H 2.205451 3.207594 1.076562 2.783005 4.062424 18 O 1.389900 1.423977 2.231754 2.113698 2.069265 19 O 2.231755 1.423977 1.389899 3.292607 2.069265 20 C 3.553875 3.764349 3.268253 4.130579 3.717370 21 H 4.175473 3.794702 3.755495 4.911964 3.487254 22 C 3.268212 3.764299 3.553887 3.603888 3.717313 23 H 3.755417 3.794563 4.175422 4.142947 3.487099 16 17 18 19 20 16 H 0.000000 17 H 3.644514 0.000000 18 O 2.071463 3.292606 0.000000 19 O 2.071463 2.113695 2.290166 0.000000 20 C 4.840779 3.603946 3.679617 3.191801 0.000000 21 H 4.849656 4.143013 4.044639 3.260254 1.086339 22 C 4.840724 4.130631 3.191718 3.679623 1.463770 23 H 4.849508 4.911953 3.260116 4.044558 2.200562 21 22 23 21 H 0.000000 22 C 2.200561 0.000000 23 H 2.501991 1.086339 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): 1.8266816 0.8607314 0.8169448 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 626.0242108076 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.22D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000374 0.000000 0.000360 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.537901003 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.30D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.21D-02 2.81D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.30D-05 1.12D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.08D-07 7.93D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.19D-10 1.86D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.73D-13 5.15D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.42D-16 1.89D-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 -0.002193761 0.000064585 0.001051804 2 6 -0.002193043 -0.000064649 0.001051572 3 1 -0.000252267 0.000000135 0.000127740 4 1 -0.000252374 -0.000000155 0.000127761 5 6 -0.001657201 -0.000007141 0.000721437 6 1 -0.000067211 0.000013785 0.000093493 7 1 -0.000129336 -0.000009537 -0.000012963 8 6 -0.001656747 0.000006852 0.000721119 9 1 -0.000067029 -0.000013894 0.000093552 10 1 -0.000129238 0.000009557 -0.000013137 11 6 0.002875648 0.000002330 -0.001761605 12 6 0.000599733 -0.000000293 0.000999509 13 6 0.002875765 -0.000001843 -0.001761477 14 1 0.000285124 0.000003802 -0.000180525 15 1 -0.000180926 -0.000000020 0.000061697 16 1 0.000113818 -0.000000062 0.000314412 17 1 0.000285141 -0.000003740 -0.000180500 18 8 0.002054839 -0.000073520 -0.001087177 19 8 0.002055153 0.000073533 -0.001086828 20 6 -0.001096687 0.000029417 0.000333754 21 1 -0.000086587 0.000000711 0.000026420 22 6 -0.001096290 -0.000029168 0.000333557 23 1 -0.000086524 -0.000000684 0.000026386 ------------------------------------------------------------------- Cartesian Forces: Max 0.002875765 RMS 0.000905223 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 = 0.000000079 at pt 68 Maximum DWI gradient std dev = 0.005616990 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 = 0.26547 NET REACTION COORDINATE UP TO THIS POINT = 6.10529 # 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 -1.477985 1.427646 0.473064 2 6 0 -1.478026 -1.427703 0.472758 3 1 0 -1.439806 -2.515098 0.473850 4 1 0 -1.439758 2.515041 0.474413 5 6 0 -2.229863 -0.779566 -0.665516 6 1 0 -1.828645 -1.156480 -1.615696 7 1 0 -3.265691 -1.145671 -0.641918 8 6 0 -2.229681 0.779781 -0.665457 9 1 0 -1.828102 1.156680 -1.615493 10 1 0 -3.265429 1.146121 -0.642128 11 6 0 1.081307 -0.665452 -1.170558 12 6 0 2.609556 -0.000115 0.271867 13 6 0 1.081379 0.665745 -1.170390 14 1 0 0.579170 -1.391195 -1.787285 15 1 0 2.743215 -0.000259 1.355609 16 1 0 3.584245 -0.000100 -0.250654 17 1 0 0.579327 1.391697 -1.786939 18 8 0 1.862414 -1.145460 -0.126019 19 8 0 1.862533 1.145408 -0.125730 20 6 0 -0.894826 0.731874 1.458645 21 1 0 -0.376885 1.250822 2.260274 22 6 0 -0.894814 -0.732163 1.458470 23 1 0 -0.376819 -1.251295 2.259944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.855348 0.000000 3 H 3.942929 1.088068 0.000000 4 H 1.088068 3.942930 5.030140 0.000000 5 C 2.594892 1.510301 2.221355 3.574652 0.000000 6 H 3.341196 2.134979 2.522547 4.242624 1.098127 7 H 3.325814 2.125509 2.540497 4.240406 1.098876 8 C 1.510300 2.594899 3.574654 2.221354 1.559346 9 H 2.134965 3.341014 4.242415 2.522630 2.193836 10 H 2.125527 3.326011 4.240617 2.540409 2.186598 11 C 3.692225 3.135554 3.532885 4.379182 3.351408 12 C 4.334393 4.334361 4.771087 4.771161 4.990612 13 C 3.135566 3.692291 4.379231 3.532903 3.648033 14 H 4.157755 3.056334 3.232979 4.944697 3.085956 15 H 4.542722 4.542675 4.959796 4.959889 5.424368 16 H 5.309275 5.309234 5.664911 5.665004 5.880777 17 H 3.056376 4.157878 4.944807 3.233005 3.723375 18 O 4.258877 3.405398 3.624970 4.966299 4.143871 19 O 3.405477 4.258923 4.966311 3.625079 4.554624 20 C 1.339979 2.444559 3.436518 2.108400 2.928965 21 H 2.106610 3.403266 4.301543 2.432539 4.014505 22 C 2.444563 1.339978 2.108401 3.436519 2.509167 23 H 3.403268 2.106611 2.432544 4.301540 3.494942 6 7 8 9 10 6 H 0.000000 7 H 1.735933 0.000000 8 C 2.193830 2.186604 0.000000 9 H 2.313160 2.883631 1.098128 0.000000 10 H 2.883428 2.291792 1.098874 1.735931 0.000000 11 C 2.984473 4.405277 3.647803 3.461617 4.738686 12 C 4.959607 6.055231 4.990493 4.959144 6.055137 13 C 3.462231 4.738937 3.351280 2.983993 4.405060 14 H 2.425306 4.019341 3.723073 3.509436 4.746609 15 H 5.573814 6.434985 5.424284 5.573409 6.434977 16 H 5.700872 6.956080 5.880647 5.700389 6.955941 17 H 3.510109 4.746944 3.085885 2.424942 4.019085 18 O 3.980349 5.153990 4.554425 4.597640 5.640255 19 O 4.598205 5.640406 4.143815 3.979989 5.153898 20 C 3.726859 3.682193 2.509173 3.240647 3.194465 21 H 4.788096 4.744586 3.494945 4.139621 4.096167 22 C 3.240770 3.194319 2.928978 3.726661 3.682428 23 H 4.139732 4.096040 4.014516 4.787857 4.744860 11 12 13 14 15 11 C 0.000000 12 C 2.204270 0.000000 13 C 1.331197 2.204268 0.000000 14 H 1.076660 3.208999 2.205397 0.000000 15 H 3.096116 1.091953 3.096115 4.061474 0.000000 16 H 2.748385 1.105915 2.748382 3.650597 1.813122 17 H 2.205396 3.208996 1.076660 2.782892 4.061472 18 O 1.389819 1.424201 2.231858 2.113505 2.069424 19 O 2.231859 1.424201 1.389818 3.292741 2.069424 20 C 3.573560 3.771596 3.289617 4.149234 3.712408 21 H 4.191544 3.799663 3.773368 4.927173 3.481185 22 C 3.289574 3.771542 3.573569 3.625173 3.712347 23 H 3.773286 3.799518 4.191488 4.160955 3.481023 16 17 18 19 20 16 H 0.000000 17 H 3.650590 0.000000 18 O 2.071735 3.292740 0.000000 19 O 2.071735 2.113503 2.290868 0.000000 20 C 4.849697 3.625232 3.692954 3.206911 0.000000 21 H 4.853877 4.161024 4.055986 3.274007 1.086360 22 C 4.849639 4.149284 3.206825 3.692957 1.464037 23 H 4.853722 4.927158 3.273864 4.055900 2.200766 21 22 23 21 H 0.000000 22 C 2.200766 0.000000 23 H 2.502118 1.086360 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): 1.8227117 0.8534725 0.8110447 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 624.8804765507 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.22D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000383 0.000000 0.000367 Rot= 1.000000 0.000000 0.000092 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.538471670 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: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008721. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.30D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-02 2.82D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.40D-05 1.14D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.12D-07 8.07D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.26D-10 1.90D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.82D-13 5.24D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.38D-16 1.90D-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 -0.001950981 0.000049669 0.000921962 2 6 -0.001950202 -0.000049728 0.000921677 3 1 -0.000217448 0.000000137 0.000108629 4 1 -0.000217567 -0.000000156 0.000108664 5 6 -0.001544791 -0.000006208 0.000674004 6 1 -0.000072871 0.000011401 0.000082634 7 1 -0.000121747 -0.000008189 -0.000001049 8 6 -0.001544107 0.000005955 0.000673506 9 1 -0.000072621 -0.000011531 0.000082691 10 1 -0.000121618 0.000008235 -0.000001289 11 6 0.002634511 0.000001641 -0.001595483 12 6 0.000546663 -0.000000272 0.000911792 13 6 0.002634625 -0.000001181 -0.001595360 14 1 0.000264658 0.000003861 -0.000165122 15 1 -0.000171107 -0.000000018 0.000046839 16 1 0.000096443 -0.000000058 0.000295673 17 1 0.000264677 -0.000003805 -0.000165095 18 8 0.001928113 -0.000068579 -0.001022325 19 8 0.001928404 0.000068593 -0.001021981 20 6 -0.001071830 0.000023205 0.000342854 21 1 -0.000084975 0.000000429 0.000027110 22 6 -0.001071340 -0.000022997 0.000342604 23 1 -0.000084890 -0.000000406 0.000027063 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634625 RMS 0.000831226 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 = 0.006310744 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 = 0.26547 NET REACTION COORDINATE UP TO THIS POINT = 6.37076 # 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 -1.488949 1.427907 0.478179 2 6 0 -1.488986 -1.427965 0.477871 3 1 0 -1.454121 -2.515460 0.480924 4 1 0 -1.454082 2.515402 0.481490 5 6 0 -2.238701 -0.779569 -0.661628 6 1 0 -1.833717 -1.155871 -1.610500 7 1 0 -3.274349 -1.146334 -0.641599 8 6 0 -2.238513 0.779783 -0.661573 9 1 0 -1.833153 1.156062 -1.610294 10 1 0 -3.274079 1.146790 -0.641828 11 6 0 1.096277 -0.665401 -1.179646 12 6 0 2.612533 -0.000117 0.277013 13 6 0 1.096349 0.665697 -1.179478 14 1 0 0.596796 -1.391140 -1.798689 15 1 0 2.732112 -0.000260 1.362477 16 1 0 3.594105 -0.000103 -0.232363 17 1 0 0.596954 1.391646 -1.798341 18 8 0 1.870679 -1.145820 -0.130429 19 8 0 1.870800 1.145768 -0.130138 20 6 0 -0.901082 0.731993 1.460718 21 1 0 -0.382832 1.250871 2.262221 22 6 0 -0.901068 -0.732281 1.460541 23 1 0 -0.382758 -1.251343 2.261887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.855872 0.000000 3 H 3.943522 1.088058 0.000000 4 H 1.088059 3.943523 5.030862 0.000000 5 C 2.595042 1.510281 2.221330 3.574798 0.000000 6 H 3.340263 2.134050 2.523218 4.242499 1.098168 7 H 3.326902 2.126041 2.539250 4.240639 1.098857 8 C 1.510281 2.595048 3.574800 2.221329 1.559352 9 H 2.134033 3.340072 4.242279 2.523304 2.193423 10 H 2.126060 3.327107 4.240860 2.539160 2.187066 11 C 3.716682 3.164246 3.561564 4.402410 3.376899 12 C 4.347629 4.347592 4.786043 4.786126 5.002306 13 C 3.164263 3.716744 4.402453 3.561590 3.671446 14 H 4.181087 3.087810 3.266036 4.966527 3.115600 15 H 4.543017 4.542965 4.962652 4.962753 5.423403 16 H 5.327432 5.327385 5.685102 5.685204 5.900293 17 H 3.087856 4.181208 4.966633 3.266069 3.747964 18 O 4.275696 3.425928 3.647460 4.983275 4.159725 19 O 3.426014 4.275738 4.983281 3.647578 4.569179 20 C 1.339875 2.444798 3.436830 2.108374 2.928890 21 H 2.106571 3.403475 4.301852 2.432615 4.014453 22 C 2.444802 1.339875 2.108375 3.436832 2.509004 23 H 3.403476 2.106572 2.432620 4.301850 3.494858 6 7 8 9 10 6 H 0.000000 7 H 1.736169 0.000000 8 C 2.193417 2.187072 0.000000 9 H 2.311933 2.883825 1.098169 0.000000 10 H 2.883611 2.293124 1.098854 1.736168 0.000000 11 C 3.001843 4.429804 3.671210 3.476312 4.761648 12 C 4.966650 6.067376 5.002183 4.966166 6.067278 13 C 3.476950 4.761909 3.376766 3.001340 4.429578 14 H 2.449114 4.047784 3.747654 3.525391 4.771067 15 H 5.569634 6.434857 5.423316 5.569209 6.434850 16 H 5.718069 6.975456 5.900159 5.717564 6.975312 17 H 3.526088 4.771414 3.115525 2.448731 4.047515 18 O 3.989143 5.170359 4.568974 4.605110 5.655628 19 O 4.605699 5.655784 4.159666 3.988764 5.170262 20 C 3.723737 3.685139 2.509009 3.237237 3.197479 21 H 4.784918 4.747593 3.494861 4.136278 4.099225 22 C 3.237369 3.197327 2.928902 3.723527 3.685383 23 H 4.136396 4.099092 4.014463 4.784666 4.747877 11 12 13 14 15 11 C 0.000000 12 C 2.205333 0.000000 13 C 1.331098 2.205331 0.000000 14 H 1.076750 3.210402 2.205346 0.000000 15 H 3.095280 1.092032 3.095279 4.060430 0.000000 16 H 2.753019 1.105869 2.753016 3.656805 1.812884 17 H 2.205346 3.210398 1.076750 2.782786 4.060428 18 O 1.389733 1.424427 2.231968 2.113304 2.069575 19 O 2.231970 1.424426 1.389732 3.292878 2.069574 20 C 3.593560 3.779237 3.311308 4.168341 3.707552 21 H 4.207887 3.805027 3.791529 4.942760 3.475304 22 C 3.311261 3.779179 3.593566 3.646954 3.707487 23 H 3.791440 3.804873 4.207825 4.179395 3.475134 16 17 18 19 20 16 H 0.000000 17 H 3.656798 0.000000 18 O 2.072016 3.292878 0.000000 19 O 2.072016 2.113302 2.291587 0.000000 20 C 4.858929 3.647015 3.706830 3.222632 0.000000 21 H 4.858385 4.179469 4.067826 3.288355 1.086381 22 C 4.858867 4.168387 3.222543 3.706828 1.464275 23 H 4.858222 4.942740 3.288204 4.067732 2.200944 21 22 23 21 H 0.000000 22 C 2.200943 0.000000 23 H 2.502214 1.086381 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): 1.8187924 0.8462419 0.8051478 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 623.7409510766 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.23D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000390 0.000000 0.000371 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.538994656 A.U. after 9 cycles NFock= 9 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: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008721. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-02 2.82D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.49D-05 1.15D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.17D-07 8.15D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.32D-10 1.94D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.90D-13 5.31D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.35D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 -0.001738111 0.000038516 0.000810210 2 6 -0.001737254 -0.000038571 0.000809866 3 1 -0.000187828 0.000000020 0.000092517 4 1 -0.000187961 -0.000000039 0.000092566 5 6 -0.001433890 -0.000005254 0.000626903 6 1 -0.000076034 0.000009360 0.000072970 7 1 -0.000114050 -0.000006960 0.000007885 8 6 -0.001432958 0.000005032 0.000626219 9 1 -0.000075713 -0.000009514 0.000073027 10 1 -0.000113888 0.000007033 0.000007576 11 6 0.002413942 0.000000892 -0.001446229 12 6 0.000497373 -0.000000254 0.000826337 13 6 0.002414062 -0.000000459 -0.001446100 14 1 0.000245214 0.000003832 -0.000150677 15 1 -0.000160254 -0.000000016 0.000033171 16 1 0.000080139 -0.000000054 0.000276031 17 1 0.000245233 -0.000003771 -0.000150663 18 8 0.001800796 -0.000062546 -0.000954617 19 8 0.001801073 0.000062561 -0.000954278 20 6 -0.001037628 0.000018227 0.000346394 21 1 -0.000082667 0.000000229 0.000027433 22 6 -0.001037035 -0.000018055 0.000346085 23 1 -0.000082560 -0.000000208 0.000027373 ------------------------------------------------------------------- Cartesian Forces: Max 0.002414062 RMS 0.000762836 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 = 0.007045335 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 = 0.26547 NET REACTION COORDINATE UP TO THIS POINT = 6.63623 # 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 -1.499620 1.428131 0.483098 2 6 0 -1.499651 -1.428189 0.482787 3 1 0 -1.467647 -2.515758 0.487515 4 1 0 -1.467619 2.515699 0.488086 5 6 0 -2.247643 -0.779575 -0.657693 6 1 0 -1.839429 -1.155323 -1.605443 7 1 0 -3.283116 -1.146935 -0.640671 8 6 0 -2.247449 0.779787 -0.657643 9 1 0 -1.838836 1.155502 -1.605235 10 1 0 -3.282834 1.147398 -0.640927 11 6 0 1.111248 -0.665355 -1.188644 12 6 0 2.615477 -0.000118 0.282084 13 6 0 1.111322 0.665654 -1.188475 14 1 0 0.614581 -1.391090 -1.810094 15 1 0 2.720821 -0.000262 1.369104 16 1 0 3.603811 -0.000107 -0.213930 17 1 0 0.614741 1.391601 -1.809745 18 8 0 1.879081 -1.146183 -0.134913 19 8 0 1.879202 1.146131 -0.134620 20 6 0 -0.907669 0.732100 1.462978 21 1 0 -0.389120 1.250908 2.264362 22 6 0 -0.907650 -0.732387 1.462799 23 1 0 -0.389037 -1.251379 2.264022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.856321 0.000000 3 H 3.944021 1.088049 0.000000 4 H 1.088050 3.944022 5.031456 0.000000 5 C 2.595170 1.510261 2.221312 3.574923 0.000000 6 H 3.339418 2.133215 2.523782 4.242347 1.098205 7 H 3.327865 2.126502 2.538189 4.240874 1.098839 8 C 1.510261 2.595176 3.574925 2.221311 1.559362 9 H 2.133197 3.339213 4.242114 2.523873 2.193053 10 H 2.126522 3.328082 4.241108 2.538095 2.187494 11 C 3.740861 3.192553 3.589457 4.425052 3.402515 12 C 4.360542 4.360498 4.800265 4.800359 5.014047 13 C 3.192576 3.740918 4.425088 3.589493 3.695004 14 H 4.204353 3.119079 3.298418 4.988005 3.145521 15 H 4.542845 4.542787 4.964694 4.964805 5.422257 16 H 5.345159 5.345105 5.704402 5.704516 5.919798 17 H 3.119132 4.204471 4.988106 3.298461 3.772860 18 O 4.292394 3.446289 3.669297 4.999790 4.175829 19 O 3.446381 4.292431 4.999788 3.669427 4.583972 20 C 1.339788 2.445009 3.437104 2.108360 2.928812 21 H 2.106542 3.403652 4.302113 2.432696 4.014396 22 C 2.445012 1.339787 2.108361 3.437105 2.508843 23 H 3.403654 2.106543 2.432700 4.302111 3.494772 6 7 8 9 10 6 H 0.000000 7 H 1.736400 0.000000 8 C 2.193047 2.187499 0.000000 9 H 2.310825 2.884015 1.098206 0.000000 10 H 2.883788 2.294334 1.098836 1.736400 0.000000 11 C 3.019981 4.454507 3.694759 3.491714 4.784771 12 C 4.974279 6.079479 5.013919 4.973765 6.079377 13 C 3.492385 4.785044 3.402374 3.019449 4.454267 14 H 2.473789 4.076665 3.772541 3.542083 4.795906 15 H 5.565787 6.434386 5.422166 5.565336 6.434379 16 H 5.735825 6.994790 5.919658 5.735291 6.994639 17 H 3.542812 4.796268 3.145439 2.473380 4.076379 18 O 3.998732 5.186913 4.583759 4.613296 5.671149 19 O 4.613917 5.671311 4.175765 3.998326 5.186808 20 C 3.720988 3.687664 2.508848 3.234235 3.200047 21 H 4.782126 4.750167 3.494775 4.133347 4.101829 22 C 3.234377 3.199887 2.928823 3.720762 3.687921 23 H 4.133476 4.101688 4.014406 4.781856 4.750466 11 12 13 14 15 11 C 0.000000 12 C 2.206419 0.000000 13 C 1.331009 2.206418 0.000000 14 H 1.076833 3.211791 2.205302 0.000000 15 H 3.094374 1.092113 3.094373 4.059305 0.000000 16 H 2.757805 1.105818 2.757803 3.663068 1.812641 17 H 2.205302 3.211787 1.076833 2.782691 4.059303 18 O 1.389644 1.424651 2.232084 2.113095 2.069717 19 O 2.232085 1.424651 1.389643 3.293019 2.069717 20 C 3.613864 3.787243 3.333308 4.187862 3.702851 21 H 4.224503 3.810787 3.809978 4.958706 3.469676 22 C 3.333256 3.787180 3.613865 3.669184 3.702782 23 H 3.809880 3.810622 4.224432 4.198237 3.469494 16 17 18 19 20 16 H 0.000000 17 H 3.663061 0.000000 18 O 2.072300 3.293018 0.000000 19 O 2.072300 2.113093 2.292314 0.000000 20 C 4.868429 3.669249 3.721179 3.238888 0.000000 21 H 4.863175 4.198319 4.080110 3.303238 1.086403 22 C 4.868361 4.187905 3.238793 3.721173 1.464487 23 H 4.863000 4.958679 3.303077 4.080006 2.201100 21 22 23 21 H 0.000000 22 C 2.201099 0.000000 23 H 2.502287 1.086402 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): 1.8149189 0.8390492 0.7992628 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 622.6068477812 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.24D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000397 0.000000 0.000374 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.539473798 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008721. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-02 2.83D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.57D-05 1.17D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.21D-07 8.19D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.38D-10 1.98D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.98D-13 5.36D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.32D-16 1.91D-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 -0.001552675 0.000030207 0.000714895 2 6 -0.001551721 -0.000030259 0.000714483 3 1 -0.000162888 -0.000000114 0.000079108 4 1 -0.000163039 0.000000095 0.000079173 5 6 -0.001325738 -0.000004325 0.000580605 6 1 -0.000077056 0.000007629 0.000064479 7 1 -0.000106331 -0.000005845 0.000014221 8 6 -0.001324536 0.000004128 0.000579726 9 1 -0.000076658 -0.000007810 0.000064535 10 1 -0.000106132 0.000005947 0.000013836 11 6 0.002212110 0.000000269 -0.001311825 12 6 0.000452085 -0.000000238 0.000744304 13 6 0.002212235 0.000000151 -0.001311709 14 1 0.000226963 0.000003781 -0.000137297 15 1 -0.000148721 -0.000000014 0.000020896 16 1 0.000065170 -0.000000051 0.000256002 17 1 0.000226985 -0.000003726 -0.000137278 18 8 0.001675103 -0.000055928 -0.000886130 19 8 0.001675377 0.000055943 -0.000885801 20 6 -0.000995902 0.000014302 0.000344717 21 1 -0.000079786 0.000000086 0.000027400 22 6 -0.000995191 -0.000014158 0.000344339 23 1 -0.000079653 -0.000000067 0.000027323 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212235 RMS 0.000699686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 68 Maximum DWI gradient std dev = 0.007800333 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 = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 6.90171 # 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 -1.510039 1.428326 0.487849 2 6 0 -1.510063 -1.428384 0.487535 3 1 0 -1.480495 -2.516005 0.493692 4 1 0 -1.480480 2.515946 0.494269 5 6 0 -2.256661 -0.779582 -0.653724 6 1 0 -1.845686 -1.154834 -1.600516 7 1 0 -3.291966 -1.147475 -0.639228 8 6 0 -2.256457 0.779792 -0.653681 9 1 0 -1.845054 1.154997 -1.600307 10 1 0 -3.291670 1.147949 -0.639520 11 6 0 1.126227 -0.665313 -1.197562 12 6 0 2.618389 -0.000120 0.287053 13 6 0 1.126302 0.665615 -1.197392 14 1 0 0.632514 -1.391048 -1.821494 15 1 0 2.709426 -0.000264 1.375449 16 1 0 3.613320 -0.000111 -0.195464 17 1 0 0.632676 1.391564 -1.821143 18 8 0 1.887590 -1.146544 -0.139450 19 8 0 1.887713 1.146492 -0.139155 20 6 0 -0.914549 0.732196 1.465411 21 1 0 -0.395722 1.250937 2.266686 22 6 0 -0.914525 -0.732482 1.465229 23 1 0 -0.395626 -1.251406 2.266340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.856709 0.000000 3 H 3.944446 1.088041 0.000000 4 H 1.088041 3.944447 5.031952 0.000000 5 C 2.595282 1.510241 2.221298 3.575032 0.000000 6 H 3.338659 2.132471 2.524255 4.242184 1.098239 7 H 3.328711 2.126896 2.537285 4.241103 1.098823 8 C 1.510241 2.595288 3.575034 2.221297 1.559374 9 H 2.132450 3.338437 4.241933 2.524351 2.192723 10 H 2.126918 3.328944 4.241355 2.537184 2.187881 11 C 3.764816 3.220537 3.616684 4.447205 3.428228 12 C 4.373179 4.373128 4.813858 4.813965 5.025807 13 C 3.220568 3.764867 4.447230 3.616733 3.718683 14 H 4.227584 3.150182 3.330228 5.009202 3.175674 15 H 4.542311 4.542246 4.966073 4.966196 5.420969 16 H 5.362477 5.362415 5.722901 5.723030 5.939213 17 H 3.150242 4.227698 5.009296 3.330285 3.798027 18 O 4.308984 3.466495 3.690567 5.015908 4.192130 19 O 3.466596 4.309015 5.015896 3.690712 4.598954 20 C 1.339713 2.445196 3.437346 2.108354 2.928732 21 H 2.106521 3.403806 4.302336 2.432778 4.014337 22 C 2.445199 1.339712 2.108355 3.437347 2.508687 23 H 3.403807 2.106522 2.432783 4.302334 3.494688 6 7 8 9 10 6 H 0.000000 7 H 1.736622 0.000000 8 C 2.192717 2.187887 0.000000 9 H 2.309831 2.884200 1.098241 0.000000 10 H 2.883954 2.295425 1.098820 1.736623 0.000000 11 C 3.038794 4.479359 3.718426 3.507741 4.808029 12 C 4.982394 6.091529 5.025671 4.981842 6.091420 13 C 3.508454 4.808319 3.428077 3.038222 4.479100 14 H 2.499220 4.105926 3.797695 3.559439 4.821077 15 H 5.562234 6.433640 5.420872 5.561748 6.433634 16 H 5.753981 7.014011 5.939065 5.753408 7.013851 17 H 3.560210 4.821458 3.175582 2.498775 4.105614 18 O 4.009006 5.203612 4.598731 4.622102 5.686783 19 O 4.622764 5.686954 4.192058 4.008565 5.203497 20 C 3.718576 3.689822 2.508692 3.231598 3.202232 21 H 4.779684 4.752363 3.494690 4.130788 4.104042 22 C 3.231754 3.202060 2.928743 3.718330 3.690096 23 H 4.130929 4.103890 4.014346 4.779391 4.752683 11 12 13 14 15 11 C 0.000000 12 C 2.207513 0.000000 13 C 1.330928 2.207511 0.000000 14 H 1.076910 3.213153 2.205264 0.000000 15 H 3.093411 1.092196 3.093410 4.058114 0.000000 16 H 2.762666 1.105762 2.762664 3.669316 1.812399 17 H 2.205264 3.213150 1.076909 2.782611 4.058112 18 O 1.389553 1.424872 2.232201 2.112882 2.069852 19 O 2.232202 1.424872 1.389553 3.293159 2.069852 20 C 3.634450 3.795585 3.355596 4.207768 3.698349 21 H 4.241387 3.816930 3.828707 4.974994 3.464354 22 C 3.355539 3.795515 3.634446 3.691827 3.698273 23 H 3.828598 3.816750 4.241305 4.217458 3.464158 16 17 18 19 20 16 H 0.000000 17 H 3.669309 0.000000 18 O 2.072580 3.293158 0.000000 19 O 2.072580 2.112880 2.293036 0.000000 20 C 4.878153 3.691898 3.735937 3.255602 0.000000 21 H 4.868235 4.217550 4.092788 3.318593 1.086423 22 C 4.878078 4.207808 3.255501 3.735925 1.464679 23 H 4.868045 4.974958 3.318418 4.092672 2.201237 21 22 23 21 H 0.000000 22 C 2.201237 0.000000 23 H 2.502342 1.086423 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): 1.8110883 0.8319021 0.7933963 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 621.4791651817 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.25D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000403 0.000000 0.000374 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.539912631 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008721. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.23D-02 2.84D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.65D-05 1.18D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.26D-07 8.18D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.44D-10 2.02D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.05D-13 5.39D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.51D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 -0.001391562 0.000024013 0.000634089 2 6 -0.001390494 -0.000024064 0.000633600 3 1 -0.000142078 -0.000000213 0.000068087 4 1 -0.000142250 0.000000194 0.000068168 5 6 -0.001221509 -0.000003513 0.000535560 6 1 -0.000076227 0.000006166 0.000057060 7 1 -0.000098673 -0.000004847 0.000018341 8 6 -0.001220010 0.000003335 0.000534472 9 1 -0.000075748 -0.000006376 0.000057117 10 1 -0.000098435 0.000004980 0.000017875 11 6 0.002027080 -0.000000153 -0.001190425 12 6 0.000410904 -0.000000226 0.000666451 13 6 0.002027213 0.000000561 -0.001190315 14 1 0.000210041 0.000003759 -0.000125056 15 1 -0.000136810 -0.000000013 0.000010060 16 1 0.000051666 -0.000000049 0.000235984 17 1 0.000210066 -0.000003706 -0.000125039 18 8 0.001552626 -0.000049079 -0.000818374 19 8 0.001552907 0.000049095 -0.000818054 20 6 -0.000948410 0.000011253 0.000338443 21 1 -0.000076446 -0.000000021 0.000027034 22 6 -0.000947564 -0.000011134 0.000337984 23 1 -0.000076285 0.000000038 0.000026939 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027213 RMS 0.000641368 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 68 Maximum DWI gradient std dev = 0.008566011 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 = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 7.16719 # 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 -1.520253 1.428496 0.492467 2 6 0 -1.520267 -1.428555 0.492149 3 1 0 -1.492780 -2.516215 0.499527 4 1 0 -1.492783 2.516155 0.500113 5 6 0 -2.265728 -0.779589 -0.649735 6 1 0 -1.852386 -1.154399 -1.595707 7 1 0 -3.300877 -1.147957 -0.637367 8 6 0 -2.265511 0.779798 -0.649701 9 1 0 -1.851704 1.154543 -1.595497 10 1 0 -3.300561 1.148447 -0.637706 11 6 0 1.141220 -0.665275 -1.206408 12 6 0 2.621273 -0.000121 0.291896 13 6 0 1.141295 0.665579 -1.206237 14 1 0 0.650598 -1.391013 -1.832890 15 1 0 2.698005 -0.000266 1.381478 16 1 0 3.622600 -0.000116 -0.177061 17 1 0 0.650763 1.391534 -1.832538 18 8 0 1.896184 -1.146900 -0.144019 19 8 0 1.896309 1.146848 -0.143723 20 6 0 -0.921684 0.732283 1.467999 21 1 0 -0.402606 1.250959 2.269182 22 6 0 -0.921653 -0.732568 1.467814 23 1 0 -0.402494 -1.251426 2.268826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857051 0.000000 3 H 3.944813 1.088033 0.000000 4 H 1.088033 3.944814 5.032370 0.000000 5 C 2.595380 1.510220 2.221288 3.575126 0.000000 6 H 3.337983 2.131808 2.524652 4.242022 1.098270 7 H 3.329453 2.127231 2.536508 4.241319 1.098809 8 C 1.510220 2.595386 3.575128 2.221287 1.559388 9 H 2.131784 3.337740 4.241747 2.524756 2.192430 10 H 2.127255 3.329707 4.241593 2.536399 2.188229 11 C 3.788600 3.248262 3.643371 4.468969 3.454019 12 C 4.385591 4.385531 4.826932 4.827055 5.037561 13 C 3.248303 3.788644 4.468982 3.643436 3.742461 14 H 4.250824 3.181175 3.361595 5.030204 3.206034 15 H 4.541520 4.541447 4.966943 4.967081 5.419578 16 H 5.379417 5.379346 5.740701 5.740847 5.958474 17 H 3.181245 4.250934 5.030289 3.361670 3.823443 18 O 4.325484 3.486571 3.711368 5.031697 4.208584 19 O 3.486683 4.325508 5.031672 3.711532 4.614083 20 C 1.339649 2.445364 3.437562 2.108354 2.928653 21 H 2.106507 3.403940 4.302529 2.432861 4.014278 22 C 2.445368 1.339649 2.108355 3.437563 2.508538 23 H 3.403941 2.106508 2.432865 4.302527 3.494605 6 7 8 9 10 6 H 0.000000 7 H 1.736832 0.000000 8 C 2.192424 2.188236 0.000000 9 H 2.308942 2.884376 1.098272 0.000000 10 H 2.884108 2.296404 1.098805 1.736833 0.000000 11 C 3.058181 4.504333 3.742188 3.524304 4.831400 12 C 4.990895 6.103517 5.037414 4.990293 6.103400 13 C 3.525073 4.831710 3.453854 3.057556 4.504051 14 H 2.525307 4.135518 3.823095 3.577391 4.846543 15 H 5.558932 6.432692 5.419473 5.558401 6.432686 16 H 5.772383 7.033062 5.958314 5.771759 7.032890 17 H 3.578215 4.846949 3.205929 2.524816 4.135175 18 O 4.019855 5.220425 4.613847 4.631424 5.702499 19 O 4.632139 5.702680 4.208502 4.019367 5.220295 20 C 3.716460 3.691670 2.508542 3.229280 3.204097 21 H 4.777550 4.754240 3.494608 4.128550 4.105928 22 C 3.229453 3.203910 2.928664 3.716189 3.691969 23 H 4.128707 4.105762 4.014287 4.777226 4.754588 11 12 13 14 15 11 C 0.000000 12 C 2.208597 0.000000 13 C 1.330854 2.208596 0.000000 14 H 1.076979 3.214476 2.205232 0.000000 15 H 3.092406 1.092281 3.092405 4.056873 0.000000 16 H 2.767533 1.105702 2.767531 3.675481 1.812159 17 H 2.205232 3.214473 1.076979 2.782546 4.056872 18 O 1.389462 1.425088 2.232318 2.112667 2.069983 19 O 2.232319 1.425088 1.389461 3.293299 2.069982 20 C 3.655297 3.804232 3.378146 4.228041 3.694085 21 H 4.258529 3.823441 3.847705 4.991618 3.459389 22 C 3.378081 3.804154 3.655286 3.714858 3.694002 23 H 3.847581 3.823243 4.258434 4.237047 3.459174 16 17 18 19 20 16 H 0.000000 17 H 3.675474 0.000000 18 O 2.072853 3.293298 0.000000 19 O 2.072853 2.112665 2.293747 0.000000 20 C 4.888062 3.714936 3.751041 3.272705 0.000000 21 H 4.873559 4.237152 4.105812 3.334360 1.086444 22 C 4.887979 4.228076 3.272595 3.751022 1.464852 23 H 4.873348 4.991570 3.334167 4.105679 2.201359 21 22 23 21 H 0.000000 22 C 2.201359 0.000000 23 H 2.502384 1.086443 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): 1.8072991 0.8248060 0.7875534 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 620.3586433878 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.26D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000407 0.000000 0.000373 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.540314344 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008721. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.23D-02 2.84D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.73D-05 1.20D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.30D-07 8.13D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.49D-10 2.04D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.12D-13 5.40D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.51D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.001251095 0.000019287 0.000565413 2 6 -0.001249895 -0.000019338 0.000564839 3 1 -0.000124753 -0.000000282 0.000059096 4 1 -0.000124951 0.000000261 0.000059196 5 6 -0.001121997 -0.000002854 0.000492123 6 1 -0.000073859 0.000004948 0.000050661 7 1 -0.000091181 -0.000003985 0.000020664 8 6 -0.001120168 0.000002689 0.000490809 9 1 -0.000073291 -0.000005193 0.000050718 10 1 -0.000090899 0.000004152 0.000020108 11 6 0.001856849 -0.000000338 -0.001080254 12 6 0.000373660 -0.000000215 0.000593078 13 6 0.001856990 0.000000742 -0.001080147 14 1 0.000194403 0.000003832 -0.000113835 15 1 -0.000124766 -0.000000012 0.000000739 16 1 0.000039750 -0.000000047 0.000216258 17 1 0.000194434 -0.000003780 -0.000113820 18 8 0.001434217 -0.000042382 -0.000752431 19 8 0.001434514 0.000042397 -0.000752123 20 6 -0.000896845 0.000008877 0.000328376 21 1 -0.000072733 -0.000000083 0.000026412 22 6 -0.000895844 -0.000008775 0.000327824 23 1 -0.000072540 0.000000099 0.000026297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856990 RMS 0.000587387 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 = 0.009312961 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 = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 7.43267 # 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 -1.530304 1.428647 0.496980 2 6 0 -1.530308 -1.428706 0.496657 3 1 0 -1.504616 -2.516395 0.505090 4 1 0 -1.504640 2.516335 0.505687 5 6 0 -2.274824 -0.779597 -0.645735 6 1 0 -1.859436 -1.154015 -1.590999 7 1 0 -3.309829 -1.148388 -0.635178 8 6 0 -2.274590 0.779805 -0.645713 9 1 0 -1.858688 1.154133 -1.590789 10 1 0 -3.309487 1.148897 -0.635578 11 6 0 1.156229 -0.665239 -1.215189 12 6 0 2.624136 -0.000123 0.296591 13 6 0 1.156306 0.665547 -1.215017 14 1 0 0.668840 -1.390984 -1.844291 15 1 0 2.686634 -0.000268 1.387168 16 1 0 3.631631 -0.000120 -0.158810 17 1 0 0.669008 1.391511 -1.843937 18 8 0 1.904842 -1.147246 -0.148605 19 8 0 1.904969 1.147194 -0.148307 20 6 0 -0.929040 0.732362 1.470727 21 1 0 -0.409745 1.250975 2.271836 22 6 0 -0.929000 -0.732646 1.470536 23 1 0 -0.409612 -1.251441 2.271468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857353 0.000000 3 H 3.945134 1.088025 0.000000 4 H 1.088025 3.945135 5.032730 0.000000 5 C 2.595468 1.510201 2.221280 3.575210 0.000000 6 H 3.337383 2.131218 2.524989 4.241867 1.098299 7 H 3.330105 2.127516 2.535834 4.241517 1.098797 8 C 1.510201 2.595474 3.575212 2.221279 1.559402 9 H 2.131191 3.337112 4.241562 2.525105 2.192170 10 H 2.127543 3.330386 4.241822 2.535714 2.188543 11 C 3.812262 3.275787 3.669637 4.490440 3.479868 12 C 4.397830 4.397759 4.839596 4.839739 5.049294 13 C 3.275840 3.812298 4.490438 3.669723 3.766321 14 H 4.274120 3.212119 3.392647 5.051094 3.236586 15 H 4.540572 4.540489 4.967447 4.967602 5.418128 16 H 5.396018 5.395934 5.757902 5.758071 5.977532 17 H 3.212203 4.274224 5.051168 3.392743 3.849097 18 O 4.341915 3.506541 3.731794 5.047225 4.225152 19 O 3.506666 4.341931 5.047185 3.731981 4.629323 20 C 1.339595 2.445517 3.437756 2.108359 2.928578 21 H 2.106498 3.404059 4.302698 2.432943 4.014221 22 C 2.445520 1.339594 2.108359 3.437757 2.508396 23 H 3.404060 2.106499 2.432947 4.302697 3.494528 6 7 8 9 10 6 H 0.000000 7 H 1.737029 0.000000 8 C 2.192162 2.188551 0.000000 9 H 2.308148 2.884546 1.098301 0.000000 10 H 2.884247 2.297285 1.098792 1.737030 0.000000 11 C 3.078047 4.529407 3.766029 3.541316 4.854860 12 C 4.999688 6.115444 5.049133 4.999022 6.115315 13 C 3.542156 4.855197 3.479685 3.077354 4.529093 14 H 2.551958 4.165407 3.848726 3.595870 4.872276 15 H 5.555840 6.431612 5.418012 5.555251 6.431605 16 H 5.790894 7.051902 5.977358 5.790204 7.051714 17 H 3.596763 4.872713 3.236463 2.551408 4.165024 18 O 4.031170 5.237323 4.629070 4.641163 5.718273 19 O 4.641947 5.718467 4.225056 4.030622 5.237174 20 C 3.714596 3.693266 2.508400 3.227230 3.205706 21 H 4.775676 4.755855 3.494530 4.126583 4.107552 22 C 3.227424 3.205499 2.928589 3.714292 3.693595 23 H 4.126758 4.107368 4.014230 4.775315 4.756239 11 12 13 14 15 11 C 0.000000 12 C 2.209663 0.000000 13 C 1.330787 2.209661 0.000000 14 H 1.077043 3.215750 2.205205 0.000000 15 H 3.091373 1.092367 3.091372 4.055602 0.000000 16 H 2.772352 1.105638 2.772350 3.681505 1.811924 17 H 2.205205 3.215747 1.077043 2.782495 4.055601 18 O 1.389371 1.425298 2.232434 2.112453 2.070110 19 O 2.232435 1.425298 1.389371 3.293437 2.070109 20 C 3.676382 3.813161 3.400934 4.248666 3.690098 21 H 4.275921 3.830310 3.866961 5.008572 3.454824 22 C 3.400859 3.813072 3.676363 3.738259 3.690004 23 H 3.866816 3.830087 4.275806 4.256994 3.454585 16 17 18 19 20 16 H 0.000000 17 H 3.681497 0.000000 18 O 2.073115 3.293436 0.000000 19 O 2.073115 2.112451 2.294440 0.000000 20 C 4.898127 3.738346 3.766437 3.290131 0.000000 21 H 4.879140 4.257117 4.119139 3.350487 1.086464 22 C 4.898032 4.248695 3.290010 3.766408 1.465008 23 H 4.878904 5.008510 3.350269 4.118986 2.201469 21 22 23 21 H 0.000000 22 C 2.201468 0.000000 23 H 2.502416 1.086463 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): 1.8035514 0.8177644 0.7817372 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 619.2457760378 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.27D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000410 0.000000 0.000369 Rot= 1.000000 0.000000 0.000079 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.540681737 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008721. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.24D-02 2.85D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.81D-05 1.21D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.35D-07 8.07D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.54D-10 2.05D-06. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.18D-13 5.40D-08. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.73D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001127350 0.000015605 0.000506373 2 6 -0.001125995 -0.000015658 0.000505704 3 1 -0.000110231 -0.000000307 0.000051721 4 1 -0.000110458 0.000000285 0.000051840 5 6 -0.001027667 -0.000002397 0.000450621 6 1 -0.000070322 0.000003930 0.000045092 7 1 -0.000083900 -0.000003255 0.000021610 8 6 -0.001025470 0.000002239 0.000449055 9 1 -0.000069653 -0.000004216 0.000045150 10 1 -0.000083568 0.000003458 0.000020955 11 6 0.001699375 -0.000000441 -0.000979623 12 6 0.000340112 -0.000000207 0.000524363 13 6 0.001699523 0.000000845 -0.000979518 14 1 0.000179769 0.000003942 -0.000103468 15 1 -0.000112835 -0.000000011 -0.000007258 16 1 0.000029319 -0.000000045 0.000197045 17 1 0.000179805 -0.000003891 -0.000103455 18 8 0.001320413 -0.000035948 -0.000688911 19 8 0.001320736 0.000035966 -0.000688612 20 6 -0.000842742 0.000007023 0.000315496 21 1 -0.000068764 -0.000000125 0.000025562 22 6 -0.000841562 -0.000006935 0.000314834 23 1 -0.000068535 0.000000140 0.000025424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001699523 RMS 0.000537224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 46 Maximum DWI gradient std dev = 0.010058020 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 = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 7.69816 # 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 -1.540228 1.428782 0.501415 2 6 0 -1.540219 -1.428842 0.501085 3 1 0 -1.516095 -2.516551 0.510440 4 1 0 -1.516146 2.516490 0.511051 5 6 0 -2.283934 -0.779606 -0.641733 6 1 0 -1.866753 -1.153674 -1.586376 7 1 0 -3.318808 -1.148772 -0.632739 8 6 0 -2.283677 0.779811 -0.641726 9 1 0 -1.865921 1.153761 -1.586165 10 1 0 -3.318432 1.149309 -0.633217 11 6 0 1.171260 -0.665206 -1.223910 12 6 0 2.626989 -0.000125 0.301118 13 6 0 1.171338 0.665518 -1.223737 14 1 0 0.687242 -1.390961 -1.855696 15 1 0 2.675378 -0.000270 1.392499 16 1 0 3.640404 -0.000125 -0.140787 17 1 0 0.687414 1.391493 -1.855341 18 8 0 1.913549 -1.147581 -0.153196 19 8 0 1.913678 1.147529 -0.152895 20 6 0 -0.936590 0.732434 1.473581 21 1 0 -0.417115 1.250988 2.274638 22 6 0 -0.936537 -0.732718 1.473384 23 1 0 -0.416954 -1.251452 2.274253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857624 0.000000 3 H 3.945417 1.088017 0.000000 4 H 1.088017 3.945418 5.033041 0.000000 5 C 2.595546 1.510183 2.221274 3.575284 0.000000 6 H 3.336850 2.130689 2.525279 4.241725 1.098325 7 H 3.330681 2.127762 2.535242 4.241697 1.098785 8 C 1.510183 2.595553 3.575287 2.221273 1.559417 9 H 2.130658 3.336544 4.241382 2.525409 2.191938 10 H 2.127793 3.330997 4.242040 2.535107 2.188829 11 C 3.835845 3.303160 3.695582 4.511700 3.505764 12 C 4.409943 4.409857 4.851944 4.852112 5.060999 13 C 3.303228 3.835870 4.511677 3.695695 3.790253 14 H 4.297504 3.243059 3.423485 5.071941 3.267314 15 H 4.539555 4.539459 4.967710 4.967887 5.416662 16 H 5.412315 5.412216 5.774597 5.774794 5.996358 17 H 3.243159 4.297602 5.072000 3.423610 3.874974 18 O 4.358295 3.526429 3.751926 5.062553 4.241808 19 O 3.526570 4.358301 5.062494 3.752142 4.644648 20 C 1.339547 2.445655 3.437931 2.108366 2.928507 21 H 2.106493 3.404165 4.302848 2.433023 4.014168 22 C 2.445659 1.339547 2.108366 3.437933 2.508265 23 H 3.404167 2.106494 2.433027 4.302847 3.494457 6 7 8 9 10 6 H 0.000000 7 H 1.737214 0.000000 8 C 2.191929 2.188838 0.000000 9 H 2.307435 2.884711 1.098327 0.000000 10 H 2.884375 2.298081 1.098781 1.737216 0.000000 11 C 3.098307 4.554561 3.789935 3.558699 4.878393 12 C 5.008695 6.127314 5.060820 5.007946 6.127170 13 C 3.559630 4.878764 3.505557 3.097528 4.554208 14 H 2.579094 4.195558 3.874575 3.614815 4.898249 15 H 5.552926 6.430467 5.416532 5.552262 6.430460 16 H 5.809404 7.070504 5.996163 5.808630 7.070296 17 H 3.615797 4.898726 3.267170 2.578467 4.195121 18 O 4.042861 5.254286 4.644374 4.651232 5.734086 19 O 4.652103 5.734297 4.241694 4.042236 5.254112 20 C 3.712943 3.694656 2.508269 3.225402 3.207110 21 H 4.774022 4.757259 3.494459 4.124838 4.108966 22 C 3.225622 3.206878 2.928518 3.712599 3.695025 23 H 4.125038 4.108759 4.014177 4.773613 4.757689 11 12 13 14 15 11 C 0.000000 12 C 2.210699 0.000000 13 C 1.330724 2.210697 0.000000 14 H 1.077101 3.216969 2.205182 0.000000 15 H 3.090324 1.092453 3.090323 4.054315 0.000000 16 H 2.777077 1.105572 2.777075 3.687344 1.811695 17 H 2.205182 3.216966 1.077101 2.782454 4.054315 18 O 1.389283 1.425500 2.232546 2.112243 2.070235 19 O 2.232547 1.425500 1.389283 3.293571 2.070235 20 C 3.697687 3.822356 3.423940 4.269628 3.686426 21 H 4.293551 3.837530 3.886463 5.025849 3.450700 22 C 3.423852 3.822253 3.697657 3.762010 3.686320 23 H 3.886291 3.837274 4.293412 4.277288 3.450430 16 17 18 19 20 16 H 0.000000 17 H 3.687336 0.000000 18 O 2.073364 3.293570 0.000000 19 O 2.073364 2.112242 2.295110 0.000000 20 C 4.908329 3.762110 3.782082 3.307833 0.000000 21 H 4.884979 4.277436 4.132736 3.366931 1.086483 22 C 4.908221 4.269649 3.307698 3.782042 1.465152 23 H 4.884710 5.025768 3.366681 4.132555 2.201568 21 22 23 21 H 0.000000 22 C 2.201567 0.000000 23 H 2.502440 1.086482 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): 1.7998461 0.8107791 0.7759493 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.1408308433 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.28D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000411 0.000000 0.000364 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.541017227 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008721. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.24D-02 2.85D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.88D-05 1.23D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.39D-07 7.99D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.59D-10 2.03D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.25D-13 5.39D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.80D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.001016808 0.000012638 0.000454648 2 6 -0.001015266 -0.000012694 0.000453869 3 1 -0.000097840 -0.000000306 0.000045559 4 1 -0.000098102 0.000000283 0.000045701 5 6 -0.000938569 -0.000002104 0.000411233 6 1 -0.000066077 0.000003084 0.000040222 7 1 -0.000076887 -0.000002652 0.000021600 8 6 -0.000935942 0.000001948 0.000409374 9 1 -0.000065284 -0.000003419 0.000040283 10 1 -0.000076496 0.000002897 0.000020828 11 6 0.001552922 -0.000000505 -0.000887088 12 6 0.000309948 -0.000000201 0.000460247 13 6 0.001553082 0.000000919 -0.000886985 14 1 0.000165832 0.000004063 -0.000093714 15 1 -0.000101187 -0.000000011 -0.000014033 16 1 0.000020306 -0.000000044 0.000178494 17 1 0.000165876 -0.000004011 -0.000093702 18 8 0.001211454 -0.000029953 -0.000628226 19 8 0.001211813 0.000029973 -0.000627932 20 6 -0.000787578 0.000005554 0.000300739 21 1 -0.000064639 -0.000000146 0.000024550 22 6 -0.000786187 -0.000005474 0.000299948 23 1 -0.000064367 0.000000160 0.000024386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001553082 RMS 0.000490415 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 = 0.000000052 at pt 46 Maximum DWI gradient std dev = 0.010802552 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 = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 7.96364 # 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 -1.550054 1.428903 0.505790 2 6 0 -1.550028 -1.428963 0.505452 3 1 0 -1.527286 -2.516688 0.515621 4 1 0 -1.527372 2.516626 0.516251 5 6 0 -2.293049 -0.779614 -0.637733 6 1 0 -1.874279 -1.153374 -1.581824 7 1 0 -3.327803 -1.149118 -0.630105 8 6 0 -2.292763 0.779818 -0.637746 9 1 0 -1.873337 1.153419 -1.581612 10 1 0 -3.327383 1.149690 -0.630685 11 6 0 1.186316 -0.665175 -1.232575 12 6 0 2.629843 -0.000127 0.305460 13 6 0 1.186396 0.665491 -1.232401 14 1 0 0.705791 -1.390940 -1.867099 15 1 0 2.664301 -0.000273 1.397456 16 1 0 3.648917 -0.000130 -0.123059 17 1 0 0.705968 1.391480 -1.866742 18 8 0 1.922295 -1.147902 -0.157783 19 8 0 1.922427 1.147851 -0.157480 20 6 0 -0.944314 0.732500 1.476554 21 1 0 -0.424702 1.250999 2.277582 22 6 0 -0.944247 -0.732783 1.476348 23 1 0 -0.424504 -1.251461 2.277175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857866 0.000000 3 H 3.945668 1.088010 0.000000 4 H 1.088010 3.945669 5.033314 0.000000 5 C 2.595618 1.510167 2.221270 3.575352 0.000000 6 H 3.336377 2.130213 2.525530 4.241599 1.098350 7 H 3.331192 2.127977 2.534718 4.241859 1.098775 8 C 1.510167 2.595625 3.575354 2.221269 1.559432 9 H 2.130177 3.336025 4.241205 2.525679 2.191731 10 H 2.128012 3.331554 4.242251 2.534564 2.189090 11 C 3.859377 3.330418 3.721280 4.532808 3.531701 12 C 4.421967 4.421865 4.864049 4.864249 5.072680 13 C 3.330505 3.859389 4.532760 3.721427 3.814249 14 H 4.320990 3.274012 3.454170 5.092784 3.298196 15 H 4.538545 4.538435 4.967835 4.968040 5.415227 16 H 5.428341 5.428224 5.790860 5.791092 6.014935 17 H 3.274133 4.321079 5.092824 3.454333 3.901054 18 O 4.374638 3.546251 3.771824 5.077725 4.258534 19 O 3.546413 4.374630 5.077640 3.772078 4.660043 20 C 1.339507 2.445782 3.438091 2.108375 2.928443 21 H 2.106493 3.404262 4.302983 2.433101 4.014121 22 C 2.445786 1.339506 2.108375 3.438092 2.508146 23 H 3.404264 2.106493 2.433105 4.302981 3.494393 6 7 8 9 10 6 H 0.000000 7 H 1.737388 0.000000 8 C 2.191721 2.189100 0.000000 9 H 2.306794 2.884877 1.098353 0.000000 10 H 2.884490 2.298809 1.098770 1.737391 0.000000 11 C 3.118902 4.579786 3.813898 3.576393 4.901988 12 C 5.017862 6.139137 5.072475 5.017006 6.138973 13 C 3.577443 4.902403 3.531463 3.118010 4.579379 14 H 2.606641 4.225933 3.900618 3.634167 4.924430 15 H 5.550176 6.429320 5.415078 5.549415 6.429312 16 H 5.827835 7.088857 6.014714 5.826950 7.088620 17 H 3.635263 4.924959 3.298022 2.605914 4.225426 18 O 4.054861 5.271301 4.659741 4.661566 5.749929 19 O 4.662550 5.750161 4.258396 4.054135 5.271094 20 C 3.711472 3.695878 2.508150 3.223761 3.208351 21 H 4.772556 4.758487 3.494396 4.123281 4.110211 22 C 3.224014 3.208086 2.928455 3.711076 3.696299 23 H 4.123511 4.109975 4.014131 4.772086 4.758979 11 12 13 14 15 11 C 0.000000 12 C 2.211699 0.000000 13 C 1.330666 2.211697 0.000000 14 H 1.077154 3.218129 2.205161 0.000000 15 H 3.089271 1.092539 3.089270 4.053028 0.000000 16 H 2.781675 1.105505 2.781673 3.692969 1.811473 17 H 2.205161 3.218125 1.077154 2.782420 4.053027 18 O 1.389197 1.425695 2.232655 2.112040 2.070360 19 O 2.232656 1.425694 1.389197 3.293700 2.070360 20 C 3.719201 3.831815 3.447151 4.290904 3.683112 21 H 4.311415 3.845104 3.906204 5.043434 3.447062 22 C 3.447046 3.831694 3.719156 3.786083 3.682989 23 H 3.905998 3.844806 4.311244 4.297910 3.446751 16 17 18 19 20 16 H 0.000000 17 H 3.692961 0.000000 18 O 2.073599 3.293700 0.000000 19 O 2.073599 2.112038 2.295753 0.000000 20 C 4.918667 3.786201 3.797949 3.325777 0.000000 21 H 4.891091 4.298089 4.146579 3.383664 1.086501 22 C 4.918540 4.290915 3.325623 3.797894 1.465283 23 H 4.890779 5.043328 3.383373 4.146363 2.201658 21 22 23 21 H 0.000000 22 C 2.201657 0.000000 23 H 2.502460 1.086501 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): 1.7961850 0.8038505 0.7701898 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.0438904492 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.29D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000412 0.000000 0.000358 Rot= 1.000000 0.000000 0.000074 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.541322932 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008721. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.25D-02 2.86D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.95D-05 1.25D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.43D-07 7.91D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.64D-10 2.04D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.31D-13 5.36D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.84D-16 1.87D-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 -0.000916776 0.000010192 0.000408450 2 6 -0.000914996 -0.000010254 0.000407535 3 1 -0.000087023 -0.000000293 0.000040269 4 1 -0.000087328 0.000000266 0.000040438 5 6 -0.000854649 -0.000001934 0.000374055 6 1 -0.000061538 0.000002391 0.000035924 7 1 -0.000070191 -0.000002152 0.000021004 8 6 -0.000851500 0.000001775 0.000371837 9 1 -0.000060590 -0.000002789 0.000035990 10 1 -0.000069726 0.000002448 0.000020088 11 6 0.001416168 -0.000000596 -0.000801561 12 6 0.000282932 -0.000000199 0.000400667 13 6 0.001416345 0.000001030 -0.000801458 14 1 0.000152451 0.000004139 -0.000084440 15 1 -0.000089969 -0.000000010 -0.000019697 16 1 0.000012614 -0.000000043 0.000160724 17 1 0.000152500 -0.000004086 -0.000084428 18 8 0.001107612 -0.000024483 -0.000570648 19 8 0.001108017 0.000024509 -0.000570352 20 6 -0.000732692 0.000004372 0.000284941 21 1 -0.000060470 -0.000000153 0.000023432 22 6 -0.000731045 -0.000004297 0.000283994 23 1 -0.000060146 0.000000168 0.000023236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416345 RMS 0.000446631 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 = 0.011555949 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 = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 8.22913 # 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 -1.559798 1.429010 0.510118 2 6 0 -1.559750 -1.429071 0.509768 3 1 0 -1.538235 -2.516807 0.520659 4 1 0 -1.538365 2.516745 0.521314 5 6 0 -2.302166 -0.779624 -0.633737 6 1 0 -1.881979 -1.153113 -1.577333 7 1 0 -3.336810 -1.149429 -0.627311 8 6 0 -2.301841 0.779825 -0.633777 9 1 0 -1.880893 1.153103 -1.577122 10 1 0 -3.336333 1.150048 -0.628024 11 6 0 1.201397 -0.665146 -1.241185 12 6 0 2.632714 -0.000129 0.309601 13 6 0 1.201479 0.665467 -1.241010 14 1 0 0.724467 -1.390923 -1.878482 15 1 0 2.653461 -0.000275 1.402028 16 1 0 3.657178 -0.000135 -0.105687 17 1 0 0.724652 1.391471 -1.878125 18 8 0 1.931072 -1.148209 -0.162360 19 8 0 1.931208 1.148158 -0.162055 20 6 0 -0.952206 0.732560 1.479641 21 1 0 -0.432499 1.251008 2.280665 22 6 0 -0.952118 -0.732843 1.479423 23 1 0 -0.432253 -1.251468 2.280229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858082 0.000000 3 H 3.945891 1.088003 0.000000 4 H 1.088003 3.945891 5.033552 0.000000 5 C 2.595685 1.510154 2.221267 3.575414 0.000000 6 H 3.335957 2.129783 2.525747 4.241491 1.098374 7 H 3.331646 2.128166 2.534252 4.242001 1.098766 8 C 1.510154 2.595692 3.575416 2.221266 1.559449 9 H 2.129741 3.335546 4.241031 2.525921 2.191547 10 H 2.128207 3.332068 4.242460 2.534073 2.189331 11 C 3.882879 3.357581 3.746776 4.553804 3.557675 12 C 4.433938 4.433814 4.875965 4.876206 5.084343 13 C 3.357693 3.882873 4.553722 3.746967 3.838306 14 H 4.344572 3.304972 3.484726 5.113639 3.329202 15 H 4.537611 4.537481 4.967903 4.968144 5.413867 16 H 5.444126 5.443986 5.806743 5.807020 6.033259 17 H 3.305121 4.344650 5.113654 3.484938 3.927312 18 O 4.390952 3.566018 3.791526 5.092769 4.275319 19 O 3.566205 4.390928 5.092652 3.791828 4.675498 20 C 1.339472 2.445898 3.438236 2.108385 2.928388 21 H 2.106496 3.404350 4.303104 2.433176 4.014082 22 C 2.445902 1.339471 2.108386 3.438238 2.508039 23 H 3.404352 2.106497 2.433180 4.303103 3.494339 6 7 8 9 10 6 H 0.000000 7 H 1.737553 0.000000 8 C 2.191536 2.189343 0.000000 9 H 2.306216 2.885046 1.098377 0.000000 10 H 2.884594 2.299478 1.098759 1.737556 0.000000 11 C 3.139796 4.605073 3.837911 3.594356 4.925636 12 C 5.027161 6.150928 5.084105 5.026164 6.150738 13 C 3.595561 4.926109 3.557395 3.138755 4.604597 14 H 2.634541 4.256492 3.926828 3.653873 4.950786 15 H 5.547598 6.428228 5.413693 5.546709 6.428218 16 H 5.846141 7.106957 6.033003 5.845110 7.106683 17 H 3.655121 4.951382 3.328989 2.633683 4.255894 18 O 4.067129 5.288361 4.675158 4.672116 5.765794 19 O 4.673249 5.766055 4.275149 4.066271 5.288111 20 C 3.710166 3.696953 2.508044 3.222284 3.209456 21 H 4.771262 4.759563 3.494342 4.121886 4.111316 22 C 3.222581 3.209147 2.928400 3.709701 3.697444 23 H 4.122156 4.111040 4.014093 4.770710 4.760136 11 12 13 14 15 11 C 0.000000 12 C 2.212658 0.000000 13 C 1.330612 2.212656 0.000000 14 H 1.077201 3.219227 2.205142 0.000000 15 H 3.088223 1.092624 3.088222 4.051749 0.000000 16 H 2.786118 1.105437 2.786115 3.698362 1.811258 17 H 2.205142 3.219224 1.077201 2.782394 4.051749 18 O 1.389115 1.425881 2.232759 2.111843 2.070485 19 O 2.232760 1.425880 1.389115 3.293824 2.070484 20 C 3.740920 3.841547 3.470562 4.312471 3.680205 21 H 4.329513 3.853046 3.926186 5.061311 3.443960 22 C 3.470435 3.841403 3.740857 3.810451 3.680061 23 H 3.925933 3.852694 4.329301 4.318835 3.443596 16 17 18 19 20 16 H 0.000000 17 H 3.698353 0.000000 18 O 2.073819 3.293824 0.000000 19 O 2.073819 2.111842 2.296367 0.000000 20 C 4.929151 3.810591 3.814021 3.343944 0.000000 21 H 4.897498 4.319057 4.160658 3.400672 1.086519 22 C 4.929001 4.312470 3.343766 3.813946 1.465403 23 H 4.897130 5.061172 3.400326 4.160397 2.201740 21 22 23 21 H 0.000000 22 C 2.201739 0.000000 23 H 2.502476 1.086518 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): 1.7925704 0.7969780 0.7644580 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 615.9548984564 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.30D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000412 0.000000 0.000351 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.541600794 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008721. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-02 2.87D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.03D-05 1.26D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.47D-07 7.83D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.68D-10 2.05D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.36D-13 5.32D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.89D-16 1.85D-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 -0.000825610 0.000008159 0.000366681 2 6 -0.000823511 -0.000008229 0.000365588 3 1 -0.000077389 -0.000000273 0.000035607 4 1 -0.000077751 0.000000242 0.000035811 5 6 -0.000775875 -0.000001834 0.000339142 6 1 -0.000057034 0.000001830 0.000032099 7 1 -0.000063856 -0.000001725 0.000020098 8 6 -0.000772061 0.000001664 0.000336464 9 1 -0.000055882 -0.000002308 0.000032174 10 1 -0.000063296 0.000002086 0.000018995 11 6 0.001288391 -0.000000751 -0.000722384 12 6 0.000258857 -0.000000200 0.000345671 13 6 0.001288595 0.000001217 -0.000722282 14 1 0.000139622 0.000004143 -0.000075635 15 1 -0.000079308 -0.000000011 -0.000024326 16 1 0.000006153 -0.000000044 0.000143849 17 1 0.000139675 -0.000004087 -0.000075622 18 8 0.001009227 -0.000019579 -0.000516387 19 8 0.001009693 0.000019613 -0.000516081 20 6 -0.000679140 0.000003408 0.000268705 21 1 -0.000056360 -0.000000155 0.000022254 22 6 -0.000677169 -0.000003335 0.000267563 23 1 -0.000055970 0.000000169 0.000022017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288595 RMS 0.000405710 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 = 0.012326804 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 = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 8.49461 # 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 -1.569472 1.429106 0.514404 2 6 0 -1.569396 -1.429168 0.514039 3 1 0 -1.548964 -2.516912 0.525569 4 1 0 -1.549153 2.516849 0.526257 5 6 0 -2.311282 -0.779634 -0.629747 6 1 0 -1.889837 -1.152890 -1.572900 7 1 0 -3.345829 -1.149705 -0.624373 8 6 0 -2.310904 0.779832 -0.629823 9 1 0 -1.888557 1.152807 -1.572689 10 1 0 -3.345273 1.150389 -0.625266 11 6 0 1.216506 -0.665118 -1.249742 12 6 0 2.635620 -0.000132 0.313526 13 6 0 1.216591 0.665445 -1.249565 14 1 0 0.743250 -1.390909 -1.889829 15 1 0 2.642914 -0.000278 1.406208 16 1 0 3.665198 -0.000142 -0.088729 17 1 0 0.743443 1.391467 -1.889470 18 8 0 1.939876 -1.148500 -0.166922 19 8 0 1.940017 1.148450 -0.166615 20 6 0 -0.960263 0.732616 1.482842 21 1 0 -0.440507 1.251016 2.283888 22 6 0 -0.960148 -0.732898 1.482609 23 1 0 -0.440198 -1.251473 2.283415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858274 0.000000 3 H 3.946088 1.087997 0.000000 4 H 1.087997 3.946088 5.033761 0.000000 5 C 2.595746 1.510144 2.221265 3.575470 0.000000 6 H 3.335593 2.129396 2.525930 4.241404 1.098396 7 H 3.332045 2.128331 2.533840 4.242123 1.098757 8 C 1.510144 2.595754 3.575473 2.221264 1.559467 9 H 2.129346 3.335100 4.240855 2.526139 2.191385 10 H 2.128380 3.332547 4.242669 2.533627 2.189554 11 C 3.906362 3.384664 3.772095 4.574708 3.583685 12 C 4.445883 4.445730 4.887729 4.888024 5.096001 13 C 3.384807 3.906332 4.574582 3.772345 3.862424 14 H 4.368239 3.335922 3.515150 5.134507 3.360302 15 H 4.536811 4.536656 4.967979 4.968266 5.412630 16 H 5.459697 5.459526 5.822283 5.822620 6.051332 17 H 3.336107 4.368302 5.134489 3.515426 3.953724 18 O 4.407243 3.585732 3.811050 5.107701 4.292157 19 O 3.585954 4.407197 5.107542 3.811417 4.691007 20 C 1.339442 2.446004 3.438368 2.108396 2.928342 21 H 2.106502 3.404430 4.303214 2.433248 4.014052 22 C 2.446008 1.339441 2.108397 3.438370 2.507946 23 H 3.404433 2.106503 2.433253 4.303212 3.494295 6 7 8 9 10 6 H 0.000000 7 H 1.737707 0.000000 8 C 2.191371 2.189569 0.000000 9 H 2.305698 2.885222 1.098400 0.000000 10 H 2.884683 2.300094 1.098750 1.737710 0.000000 11 C 3.160969 4.630423 3.861969 3.612556 4.949330 12 C 5.036588 6.162702 5.095719 5.035400 6.162476 13 C 3.613971 4.949880 3.583349 3.159727 4.629852 14 H 2.662752 4.287205 3.953175 3.673892 4.977282 15 H 5.545217 6.427245 5.412422 5.544156 6.427232 16 H 5.864299 7.124809 6.051028 5.863072 7.124485 17 H 3.675342 4.977969 3.360037 2.661716 4.286482 18 O 4.079644 5.305463 4.690616 4.682851 5.781675 19 O 4.684185 5.781974 4.291943 4.078608 5.305153 20 C 3.709016 3.697893 2.507950 3.220956 3.210440 21 H 4.770130 4.760498 3.494298 4.120641 4.112295 22 C 3.221311 3.210073 2.928355 3.708459 3.698476 23 H 4.120963 4.111967 4.014063 4.769470 4.761179 11 12 13 14 15 11 C 0.000000 12 C 2.213571 0.000000 13 C 1.330562 2.213569 0.000000 14 H 1.077245 3.220263 2.205126 0.000000 15 H 3.087187 1.092707 3.087186 4.050486 0.000000 16 H 2.790382 1.105368 2.790380 3.703508 1.811050 17 H 2.205126 3.220259 1.077245 2.782377 4.050486 18 O 1.389036 1.426058 2.232857 2.111654 2.070608 19 O 2.232859 1.426057 1.389036 3.293943 2.070607 20 C 3.762844 3.851570 3.494174 4.334308 3.677756 21 H 4.347851 3.861381 3.946412 5.079465 3.441445 22 C 3.494018 3.851396 3.762756 3.835085 3.677584 23 H 3.946097 3.860955 4.347583 4.340041 3.441011 16 17 18 19 20 16 H 0.000000 17 H 3.703497 0.000000 18 O 2.074024 3.293942 0.000000 19 O 2.074024 2.111653 2.296950 0.000000 20 C 4.939803 3.835256 3.830291 3.362327 0.000000 21 H 4.904235 4.340321 4.174970 3.417950 1.086536 22 C 4.939621 4.334289 3.362115 3.830191 1.465514 23 H 4.903792 5.079282 3.417530 4.174649 2.201816 21 22 23 21 H 0.000000 22 C 2.201815 0.000000 23 H 2.502489 1.086536 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): 1.7890046 0.7901603 0.7587527 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 614.8737308234 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.30D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000411 0.000000 0.000344 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.541852698 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008721. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-02 2.88D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.10D-05 1.28D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.51D-07 7.75D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.73D-10 2.05D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.42D-13 5.27D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.93D-16 1.82D-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 -0.000742557 0.000006464 0.000328865 2 6 -0.000740016 -0.000006548 0.000327527 3 1 -0.000068723 -0.000000249 0.000031438 4 1 -0.000069162 0.000000213 0.000031687 5 6 -0.000702382 -0.000001759 0.000306596 6 1 -0.000052735 0.000001371 0.000028668 7 1 -0.000057926 -0.000001345 0.000019058 8 6 -0.000697676 0.000001570 0.000303302 9 1 -0.000051307 -0.000001958 0.000028756 10 1 -0.000057236 0.000001793 0.000017702 11 6 0.001169441 -0.000001010 -0.000649300 12 6 0.000237476 -0.000000205 0.000295442 13 6 0.001169683 0.000001525 -0.000649199 14 1 0.000127465 0.000004099 -0.000067411 15 1 -0.000069327 -0.000000011 -0.000027969 16 1 0.000000843 -0.000000045 0.000127996 17 1 0.000127524 -0.000004040 -0.000067397 18 8 0.000916673 -0.000015242 -0.000465653 19 8 0.000917214 0.000015288 -0.000465326 20 6 -0.000627692 0.000002625 0.000252408 21 1 -0.000052383 -0.000000156 0.000021046 22 6 -0.000625288 -0.000002551 0.000251008 23 1 -0.000051907 0.000000171 0.000020756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169683 RMS 0.000367640 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 = 0.013112998 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 = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 8.76010 # 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 -1.579087 1.429191 0.518655 2 6 0 -1.578972 -1.429255 0.518269 3 1 0 -1.559489 -2.517004 0.530359 4 1 0 -1.559758 2.516940 0.531092 5 6 0 -2.320397 -0.779646 -0.625762 6 1 0 -1.897848 -1.152710 -1.568522 7 1 0 -3.354859 -1.149944 -0.621298 8 6 0 -2.319947 0.779840 -0.625889 9 1 0 -1.896299 1.152526 -1.568311 10 1 0 -3.354195 1.150716 -0.622439 11 6 0 1.231644 -0.665091 -1.258246 12 6 0 2.638576 -0.000135 0.317220 13 6 0 1.231733 0.665425 -1.258068 14 1 0 0.762125 -1.390900 -1.901126 15 1 0 2.632710 -0.000282 1.409992 16 1 0 3.672991 -0.000149 -0.072234 17 1 0 0.762329 1.391469 -1.900766 18 8 0 1.948701 -1.148775 -0.171465 19 8 0 1.948847 1.148725 -0.171154 20 6 0 -0.968486 0.732667 1.486157 21 1 0 -0.448732 1.251024 2.287256 22 6 0 -0.968335 -0.732948 1.485903 23 1 0 -0.448335 -1.251478 2.286730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858446 0.000000 3 H 3.946261 1.087991 0.000000 4 H 1.087992 3.946262 5.033944 0.000000 5 C 2.595803 1.510136 2.221263 3.575522 0.000000 6 H 3.335285 2.129050 2.526081 4.241345 1.098417 7 H 3.332386 2.128474 2.533480 4.242219 1.098750 8 C 1.510136 2.595812 3.575526 2.221262 1.559486 9 H 2.128989 3.334682 4.240673 2.526336 2.191243 10 H 2.128533 3.332999 4.242887 2.533220 2.189760 11 C 3.929836 3.411674 3.797251 4.595539 3.609731 12 C 4.457828 4.457636 4.899368 4.899736 5.107667 13 C 3.411861 3.929774 4.595351 3.797581 3.886602 14 H 4.391984 3.366850 3.545437 5.155389 3.391479 15 H 4.536199 4.536011 4.968116 4.968466 5.411559 16 H 5.475078 5.474866 5.837510 5.837928 6.069160 17 H 3.367084 4.392028 5.155325 3.545801 3.980273 18 O 4.423512 3.605396 3.830405 5.122532 4.309042 19 O 3.605665 4.423437 5.122315 3.830858 4.706563 20 C 1.339417 2.446101 3.438488 2.108407 2.928304 21 H 2.106512 3.404504 4.303313 2.433318 4.014029 22 C 2.446106 1.339416 2.108408 3.438491 2.507865 23 H 3.404507 2.106513 2.433323 4.303312 3.494260 6 7 8 9 10 6 H 0.000000 7 H 1.737850 0.000000 8 C 2.191226 2.189779 0.000000 9 H 2.305236 2.885411 1.098422 0.000000 10 H 2.884751 2.300661 1.098740 1.737854 0.000000 11 C 3.182415 4.655835 3.886065 3.630964 4.973060 12 C 5.046146 6.174474 5.107324 5.044694 6.174198 13 C 3.632667 4.973718 3.609317 3.180897 4.655133 14 H 2.691248 4.318052 3.979637 3.694184 5.003893 15 H 5.543066 6.426417 5.411303 5.541766 6.426398 16 H 5.882305 7.142420 6.068790 5.880807 7.142027 17 H 3.695913 5.004703 3.391139 2.689967 4.317158 18 O 4.092397 5.322602 4.706103 4.693739 5.797563 19 O 4.695349 5.797914 4.308766 4.091114 5.322210 20 C 3.708022 3.698698 2.507870 3.219766 3.211316 21 H 4.769161 4.761292 3.494263 4.119533 4.113162 22 C 3.220203 3.210869 2.928318 3.707338 3.699409 23 H 4.119928 4.112762 4.014041 4.768351 4.762123 11 12 13 14 15 11 C 0.000000 12 C 2.214434 0.000000 13 C 1.330516 2.214432 0.000000 14 H 1.077284 3.221235 2.205114 0.000000 15 H 3.086171 1.092788 3.086170 4.049247 0.000000 16 H 2.794449 1.105301 2.794446 3.708392 1.810851 17 H 2.205114 3.221230 1.077284 2.782369 4.049248 18 O 1.388961 1.426225 2.232951 2.111471 2.070728 19 O 2.232953 1.426223 1.388961 3.294056 2.070726 20 C 3.784977 3.861904 3.517991 4.356402 3.675816 21 H 4.366434 3.870130 3.966890 5.097890 3.439570 22 C 3.517793 3.861688 3.784855 3.859968 3.675606 23 H 3.966489 3.869606 4.366090 4.361512 3.439040 16 17 18 19 20 16 H 0.000000 17 H 3.708380 0.000000 18 O 2.074214 3.294055 0.000000 19 O 2.074215 2.111470 2.297500 0.000000 20 C 4.950647 3.860180 3.846754 3.380920 0.000000 21 H 4.911337 4.361871 4.189514 3.435496 1.086553 22 C 4.950423 4.356360 3.380662 3.846620 1.465616 23 H 4.910791 5.097646 3.434975 4.189111 2.201887 21 22 23 21 H 0.000000 22 C 2.201885 0.000000 23 H 2.502502 1.086552 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): 1.7854892 0.7833967 0.7530734 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 613.8002855534 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.31D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000411 0.000000 0.000337 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.542080563 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008721. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-02 2.88D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.18D-05 1.29D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.56D-07 7.68D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.77D-10 2.06D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.47D-13 5.21D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.97D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -0.000667440 0.000005092 0.000294904 2 6 -0.000664272 -0.000005194 0.000293216 3 1 -0.000060937 -0.000000223 0.000027709 4 1 -0.000061483 0.000000180 0.000028022 5 6 -0.000634393 -0.000001683 0.000276559 6 1 -0.000048655 0.000000985 0.000025571 7 1 -0.000052438 -0.000000992 0.000017979 8 6 -0.000628449 0.000001463 0.000272411 9 1 -0.000046848 -0.000001721 0.000025681 10 1 -0.000051567 0.000001561 0.000016271 11 6 0.001059575 -0.000001355 -0.000582394 12 6 0.000218396 -0.000000216 0.000250272 13 6 0.001059869 0.000001940 -0.000582293 14 1 0.000116159 0.000004061 -0.000059898 15 1 -0.000060145 -0.000000013 -0.000030661 16 1 -0.000003413 -0.000000047 0.000113308 17 1 0.000116226 -0.000003995 -0.000059882 18 8 0.000830227 -0.000011456 -0.000418676 19 8 0.000830868 0.000011520 -0.000418312 20 6 -0.000578849 0.000001984 0.000236336 21 1 -0.000048594 -0.000000157 0.000019831 22 6 -0.000575841 -0.000001907 0.000234576 23 1 -0.000047997 0.000000173 0.000019470 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059869 RMS 0.000332494 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 = 0.013906911 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 = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 9.02558 # 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 -1.588654 1.429266 0.522879 2 6 0 -1.588485 -1.429332 0.522463 3 1 0 -1.569822 -2.517085 0.535035 4 1 0 -1.570204 2.517019 0.535833 5 6 0 -2.329508 -0.779658 -0.621784 6 1 0 -1.906004 -1.152576 -1.564195 7 1 0 -3.363900 -1.150140 -0.618091 8 6 0 -2.328954 0.779847 -0.621981 9 1 0 -1.904075 1.152250 -1.563985 10 1 0 -3.363083 1.151039 -0.619584 11 6 0 1.246814 -0.665066 -1.266700 12 6 0 2.641592 -0.000138 0.320678 13 6 0 1.246908 0.665410 -1.266520 14 1 0 0.781090 -1.390893 -1.912373 15 1 0 2.622885 -0.000286 1.413382 16 1 0 3.680569 -0.000157 -0.056243 17 1 0 0.781308 1.391478 -1.912011 18 8 0 1.957536 -1.149033 -0.175982 19 8 0 1.957691 1.148984 -0.175667 20 6 0 -0.976876 0.732715 1.489588 21 1 0 -0.457179 1.251031 2.290772 22 6 0 -0.976673 -0.732995 1.489304 23 1 0 -0.456659 -1.251481 2.290171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858598 0.000000 3 H 3.946415 1.087986 0.000000 4 H 1.087986 3.946415 5.034104 0.000000 5 C 2.595856 1.510130 2.221262 3.575570 0.000000 6 H 3.335041 2.128745 2.526197 4.241321 1.098436 7 H 3.332664 2.128594 2.533171 4.242280 1.098743 8 C 1.510130 2.595866 3.575574 2.221260 1.559506 9 H 2.128669 3.334281 4.240475 2.526519 2.191120 10 H 2.128669 3.333434 4.243119 2.532845 2.189948 11 C 3.953315 3.438623 3.822259 4.616316 3.635812 12 C 4.469795 4.469549 4.910905 4.911374 5.119348 13 C 3.438872 3.953209 4.616042 3.822702 3.910839 14 H 4.415816 3.397763 3.575598 5.176299 3.422725 15 H 4.535821 4.535586 4.968356 4.968794 5.410686 16 H 5.490296 5.490025 5.852448 5.852978 6.086747 17 H 3.398064 4.415830 5.176168 3.576086 4.006956 18 O 4.439763 3.625005 3.849594 5.137273 4.325960 19 O 3.625339 4.439646 5.136975 3.850168 4.722156 20 C 1.339396 2.446190 3.438598 2.108418 2.928273 21 H 2.106525 3.404572 4.303404 2.433385 4.014013 22 C 2.446195 1.339395 2.108419 3.438601 2.507795 23 H 3.404576 2.106526 2.433390 4.303403 3.494233 6 7 8 9 10 6 H 0.000000 7 H 1.737981 0.000000 8 C 2.191099 2.189972 0.000000 9 H 2.304826 2.885620 1.098443 0.000000 10 H 2.884789 2.301179 1.098731 1.737986 0.000000 11 C 3.204128 4.681311 3.910186 3.649536 4.996813 12 C 5.055838 6.186253 5.118917 5.054013 6.185905 13 C 3.651649 4.997623 3.635288 3.202217 4.680425 14 H 2.720018 4.349031 4.006195 3.714709 5.030595 15 H 5.541171 6.425779 5.410362 5.539533 6.425753 16 H 5.900152 7.159796 6.086283 5.898269 7.159304 17 H 3.716832 5.031581 3.422281 2.718389 4.347891 18 O 4.105374 5.339770 4.721599 4.704731 5.813441 19 O 4.706732 5.813866 4.325596 4.103739 5.339260 20 C 3.707182 3.699371 2.507800 3.218698 3.212100 21 H 4.768353 4.761946 3.494236 4.118545 4.113933 22 C 3.219249 3.211538 2.928290 3.706319 3.700263 23 H 4.119044 4.113430 4.014027 4.767332 4.762990 11 12 13 14 15 11 C 0.000000 12 C 2.215244 0.000000 13 C 1.330475 2.215242 0.000000 14 H 1.077320 3.222140 2.205106 0.000000 15 H 3.085182 1.092865 3.085181 4.048042 0.000000 16 H 2.798299 1.105234 2.798295 3.712997 1.810662 17 H 2.205107 3.222135 1.077320 2.782371 4.048043 18 O 1.388890 1.426382 2.233040 2.111297 2.070842 19 O 2.233042 1.426380 1.388891 3.294164 2.070841 20 C 3.807324 3.872562 3.542016 4.378755 3.674421 21 H 4.385274 3.879314 3.987630 5.116591 3.438372 22 C 3.541761 3.872287 3.807153 3.885095 3.674159 23 H 3.987109 3.878650 4.384822 4.383244 3.437708 16 17 18 19 20 16 H 0.000000 17 H 3.712983 0.000000 18 O 2.074391 3.294163 0.000000 19 O 2.074391 2.111296 2.298017 0.000000 20 C 4.961703 3.885365 3.863402 3.399711 0.000000 21 H 4.918833 4.383716 4.204288 3.453307 1.086568 22 C 4.961418 4.378679 3.399389 3.863219 1.465710 23 H 4.918143 5.116262 3.452643 4.203769 2.201952 21 22 23 21 H 0.000000 22 C 2.201950 0.000000 23 H 2.502512 1.086568 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): 1.7820240 0.7766877 0.7474205 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 612.7345735325 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.32D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000409 0.000000 0.000329 Rot= 1.000000 0.000000 0.000061 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.542286370 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008721. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-02 2.89D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.25D-05 1.30D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.60D-07 7.74D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.82D-10 2.06D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.53D-13 5.15D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.02D-16 1.76D-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 -0.000600242 0.000004030 0.000264886 2 6 -0.000596165 -0.000004157 0.000262690 3 1 -0.000054003 -0.000000195 0.000024413 4 1 -0.000054705 0.000000143 0.000024819 5 6 -0.000572038 -0.000001588 0.000249161 6 1 -0.000044801 0.000000634 0.000022785 7 1 -0.000047411 -0.000000653 0.000016901 8 6 -0.000564333 0.000001326 0.000243803 9 1 -0.000042455 -0.000001581 0.000022925 10 1 -0.000046283 0.000001394 0.000014688 11 6 0.000959172 -0.000001676 -0.000521912 12 6 0.000201022 -0.000000235 0.000210452 13 6 0.000959538 0.000002360 -0.000521814 14 1 0.000105834 0.000004071 -0.000053146 15 1 -0.000051867 -0.000000014 -0.000032477 16 1 -0.000006746 -0.000000052 0.000099923 17 1 0.000105916 -0.000003995 -0.000053127 18 8 0.000749990 -0.000008189 -0.000375659 19 8 0.000750770 0.000008279 -0.000375246 20 6 -0.000532886 0.000001476 0.000220697 21 1 -0.000045032 -0.000000160 0.000018641 22 6 -0.000529013 -0.000001394 0.000218419 23 1 -0.000044261 0.000000177 0.000018176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959538 RMS 0.000300340 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 = 0.014702647 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 = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 9.29107 # 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 -1.598188 1.429333 0.527087 2 6 0 -1.597941 -1.429401 0.526628 3 1 0 -1.579979 -2.517157 0.539610 4 1 0 -1.580524 2.517088 0.540502 5 6 0 -2.338611 -0.779672 -0.617811 6 1 0 -1.914302 -1.152498 -1.559916 7 1 0 -3.372953 -1.150284 -0.614756 8 6 0 -2.337907 0.779854 -0.618110 9 1 0 -1.911818 1.151966 -1.559705 10 1 0 -3.371911 1.151368 -0.616760 11 6 0 1.262020 -0.665041 -1.275112 12 6 0 2.644671 -0.000142 0.323898 13 6 0 1.262121 0.665398 -1.274930 14 1 0 0.800153 -1.390889 -1.923582 15 1 0 2.613456 -0.000292 1.416390 16 1 0 3.687942 -0.000168 -0.040777 17 1 0 0.800392 1.391494 -1.923219 18 8 0 1.966368 -1.149274 -0.180468 19 8 0 1.966534 1.149226 -0.180147 20 6 0 -0.985429 0.732759 1.493134 21 1 0 -0.465853 1.251038 2.294440 22 6 0 -0.985151 -0.733039 1.492806 23 1 0 -0.465154 -1.251483 2.293731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858734 0.000000 3 H 3.946551 1.087981 0.000000 4 H 1.087981 3.946552 5.034245 0.000000 5 C 2.595905 1.510126 2.221261 3.575614 0.000000 6 H 3.334870 2.128479 2.526277 4.241347 1.098452 7 H 3.332869 2.128692 2.532915 4.242292 1.098738 8 C 1.510127 2.595917 3.575619 2.221259 1.559527 9 H 2.128379 3.333881 4.240248 2.526695 2.191014 10 H 2.128790 3.333868 4.243381 2.532492 2.190120 11 C 3.976822 3.465529 3.847143 4.637074 3.661930 12 C 4.481801 4.481477 4.922353 4.922970 5.131042 13 C 3.465867 3.976651 4.636674 3.847750 3.935138 14 H 4.439760 3.428683 3.605666 5.197270 3.454051 15 H 4.535706 4.535404 4.968727 4.969290 5.410026 16 H 5.505371 5.505017 5.867118 5.867810 6.104092 17 H 3.429084 4.439730 5.197042 3.606334 4.033782 18 O 4.455997 3.644552 3.868617 5.151937 4.342894 19 O 3.644980 4.455820 5.151520 3.869367 4.737771 20 C 1.339379 2.446271 3.438699 2.108429 2.928249 21 H 2.106539 3.404635 4.303487 2.433448 4.014003 22 C 2.446278 1.339377 2.108430 3.438702 2.507735 23 H 3.404639 2.106540 2.433455 4.303485 3.494213 6 7 8 9 10 6 H 0.000000 7 H 1.738100 0.000000 8 C 2.190987 2.190152 0.000000 9 H 2.304465 2.885861 1.098462 0.000000 10 H 2.884781 2.301653 1.098722 1.738108 0.000000 11 C 3.226104 4.706857 3.934316 3.668209 5.020567 12 C 5.065660 6.198040 5.130483 5.063290 6.197586 13 C 3.670917 5.021597 3.661245 3.223621 4.705700 14 H 2.749064 4.380152 4.032840 3.735412 5.057368 15 H 5.539546 6.425350 5.409603 5.537413 6.425312 16 H 5.917836 7.176939 6.103491 5.915392 7.176303 17 H 3.738108 5.058608 3.453452 2.746925 4.378654 18 O 4.118554 5.356954 4.737072 4.715753 5.829282 19 O 4.718324 5.829815 4.342402 4.116406 5.356270 20 C 3.706496 3.699908 2.507741 3.217726 3.212816 21 H 4.767709 4.762457 3.494216 4.117653 4.114632 22 C 3.218443 3.212088 2.928269 3.705371 3.701065 23 H 4.118303 4.113979 4.014019 4.766379 4.763810 11 12 13 14 15 11 C 0.000000 12 C 2.215998 0.000000 13 C 1.330439 2.215996 0.000000 14 H 1.077352 3.222978 2.205103 0.000000 15 H 3.084226 1.092937 3.084225 4.046880 0.000000 16 H 2.801916 1.105170 2.801913 3.717308 1.810485 17 H 2.205103 3.222972 1.077352 2.782383 4.046882 18 O 1.388824 1.426529 2.233124 2.111132 2.070951 19 O 2.233126 1.426527 1.388825 3.294266 2.070949 20 C 3.829891 3.883540 3.566258 4.401379 3.673585 21 H 4.404386 3.888940 4.008650 5.135588 3.437869 22 C 3.565918 3.883181 3.829650 3.910471 3.673245 23 H 4.007952 3.888073 4.403777 4.405242 3.437011 16 17 18 19 20 16 H 0.000000 17 H 3.717291 0.000000 18 O 2.074554 3.294265 0.000000 19 O 2.074554 2.111132 2.298500 0.000000 20 C 4.972973 3.910826 3.880219 3.418684 0.000000 21 H 4.926741 4.405877 4.219286 3.471377 1.086583 22 C 4.972603 4.401253 3.418269 3.879966 1.465798 23 H 4.925842 5.135134 3.470505 4.218599 2.202012 21 22 23 21 H 0.000000 22 C 2.202010 0.000000 23 H 2.502522 1.086583 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): 1.7786061 0.7700351 0.7417970 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 611.6767914420 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.33D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000406 0.000000 0.000320 Rot= 1.000000 0.000001 0.000058 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.542472119 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008721. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-02 2.90D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.32D-05 1.30D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.64D-07 7.93D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.86D-10 2.05D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.59D-13 5.12D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.07D-16 1.85D-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 -0.000540673 0.000003256 0.000238704 2 6 -0.000535244 -0.000003415 0.000235750 3 1 -0.000047885 -0.000000166 0.000021542 4 1 -0.000048818 0.000000100 0.000022086 5 6 -0.000515427 -0.000001466 0.000224572 6 1 -0.000041229 0.000000272 0.000020301 7 1 -0.000042863 -0.000000313 0.000015876 8 6 -0.000505132 0.000001148 0.000217442 9 1 -0.000038099 -0.000001526 0.000020488 10 1 -0.000041354 0.000001305 0.000012925 11 6 0.000868333 -0.000001852 -0.000467913 12 6 0.000184678 -0.000000264 0.000176116 13 6 0.000868794 0.000002671 -0.000467817 14 1 0.000096505 0.000004145 -0.000047121 15 1 -0.000044580 -0.000000017 -0.000033535 16 1 -0.000009336 -0.000000059 0.000087955 17 1 0.000096612 -0.000004057 -0.000047099 18 8 0.000675905 -0.000005395 -0.000336747 19 8 0.000676884 0.000005522 -0.000336268 20 6 -0.000489900 0.000001074 0.000205696 21 1 -0.000041724 -0.000000163 0.000017506 22 6 -0.000484751 -0.000000979 0.000202651 23 1 -0.000040697 0.000000180 0.000016890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868794 RMS 0.000271155 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 = 0.000000051 at pt 47 Maximum DWI gradient std dev = 0.015494420 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 = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 9.55655 # 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 -1.607709 1.429392 0.531295 2 6 0 -1.607344 -1.429465 0.530770 3 1 0 -1.589972 -2.517221 0.544097 4 1 0 -1.590762 2.517149 0.545131 5 6 0 -2.347707 -0.779687 -0.613838 6 1 0 -1.922751 -1.152493 -1.555675 7 1 0 -3.382023 -1.150359 -0.611278 8 6 0 -2.346775 0.779860 -0.614290 9 1 0 -1.919432 1.151651 -1.555465 10 1 0 -3.380645 1.151722 -0.614051 11 6 0 1.277269 -0.665017 -1.283493 12 6 0 2.647802 -0.000147 0.326891 13 6 0 1.277381 0.665391 -1.283307 14 1 0 0.819331 -1.390883 -1.934771 15 1 0 2.604408 -0.000299 1.419035 16 1 0 3.695111 -0.000182 -0.025829 17 1 0 0.819599 1.391516 -1.934408 18 8 0 1.975179 -1.149497 -0.184919 19 8 0 1.975359 1.149451 -0.184591 20 6 0 -0.994140 0.732801 1.496794 21 1 0 -0.474760 1.251046 2.298268 22 6 0 -0.993750 -0.733079 1.496400 23 1 0 -0.473793 -1.251483 2.297395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858857 0.000000 3 H 3.946674 1.087976 0.000000 4 H 1.087977 3.946675 5.034370 0.000000 5 C 2.595951 1.510124 2.221260 3.575655 0.000000 6 H 3.334790 2.128250 2.526315 4.241447 1.098467 7 H 3.332984 2.128770 2.532716 4.242230 1.098733 8 C 1.510124 2.595966 3.575661 2.221258 1.559548 9 H 2.128116 3.333457 4.239967 2.526878 2.190924 10 H 2.128901 3.334327 4.243696 2.532148 2.190275 11 C 4.000388 3.492409 3.871927 4.657859 3.688094 12 C 4.493856 4.493415 4.933718 4.934555 5.142739 13 C 3.492881 4.000116 4.657267 3.872781 3.959507 14 H 4.463850 3.459643 3.635679 5.218350 3.485477 15 H 4.535860 4.535459 4.969230 4.969980 5.409571 16 H 5.520323 5.519844 5.881531 5.882465 6.121195 17 H 3.460194 4.463752 5.217973 3.636619 4.060770 18 O 4.472216 3.664022 3.887472 5.166546 4.359824 19 O 3.664592 4.471947 5.165952 3.888484 4.753391 20 C 1.339364 2.446347 3.438792 2.108440 2.928230 21 H 2.106555 3.404693 4.303562 2.433509 4.013997 22 C 2.446356 1.339362 2.108441 3.438796 2.507683 23 H 3.404698 2.106556 2.433517 4.303561 3.494198 6 7 8 9 10 6 H 0.000000 7 H 1.738208 0.000000 8 C 2.190887 2.190318 0.000000 9 H 2.304146 2.886159 1.098481 0.000000 10 H 2.884704 2.302083 1.098712 1.738218 0.000000 11 C 3.248360 4.732487 3.958433 3.686889 5.044289 12 C 5.075619 6.209826 5.141987 5.072428 6.209215 13 C 3.690491 5.045653 3.687165 3.245016 4.730922 14 H 2.778409 4.411447 4.059559 3.756218 5.084185 15 H 5.538197 6.425120 5.408999 5.535320 6.425064 16 H 5.935370 7.193851 6.120386 5.932081 7.192997 17 H 3.759774 5.085807 3.484645 2.775504 4.409409 18 O 4.131929 5.374142 4.752479 4.726697 5.845050 19 O 4.730125 5.845745 4.359138 4.129007 5.373194 20 C 3.705971 3.700303 2.507691 3.216813 3.213498 21 H 4.767238 4.762812 3.494203 4.116821 4.115293 22 C 3.217781 3.212519 2.928254 3.704453 3.701857 23 H 4.117697 4.114415 4.014016 4.765444 4.764630 11 12 13 14 15 11 C 0.000000 12 C 2.216697 0.000000 13 C 1.330408 2.216694 0.000000 14 H 1.077382 3.223751 2.205103 0.000000 15 H 3.083311 1.093006 3.083310 4.045768 0.000000 16 H 2.805295 1.105109 2.805291 3.721320 1.810321 17 H 2.205103 3.223744 1.077383 2.782399 4.045772 18 O 1.388763 1.426666 2.233203 2.110979 2.071052 19 O 2.233206 1.426664 1.388764 3.294363 2.071049 20 C 3.852686 3.894821 3.590726 4.424291 3.673286 21 H 4.423790 3.899001 4.029972 5.154909 3.438051 22 C 3.590259 3.894334 3.852340 3.936102 3.672832 23 H 4.029010 3.897831 4.422945 4.427509 3.436903 16 17 18 19 20 16 H 0.000000 17 H 3.721299 0.000000 18 O 2.074705 3.294362 0.000000 19 O 2.074706 2.110980 2.298948 0.000000 20 C 4.984448 3.936585 3.897186 3.437816 0.000000 21 H 4.935061 4.428391 4.234505 3.489699 1.086598 22 C 4.983947 4.424090 3.437263 3.896827 1.465880 23 H 4.933851 5.154266 3.488517 4.233567 2.202068 21 22 23 21 H 0.000000 22 C 2.202066 0.000000 23 H 2.502529 1.086596 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): 1.7752308 0.7634429 0.7362071 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 610.6273369643 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.34D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000402 0.000000 0.000311 Rot= 1.000000 0.000001 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.542639745 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008721. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.30D-02 2.91D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.39D-05 1.31D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.67D-07 8.11D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.90D-10 2.05D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.65D-13 5.27D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.12D-16 1.90D-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 -0.000488041 0.000002711 0.000215980 2 6 -0.000480550 -0.000002910 0.000211870 3 1 -0.000042483 -0.000000140 0.000019048 4 1 -0.000043769 0.000000055 0.000019803 5 6 -0.000464647 -0.000001324 0.000202953 6 1 -0.000038000 -0.000000142 0.000018113 7 1 -0.000038817 0.000000055 0.000015022 8 6 -0.000450431 0.000000934 0.000193152 9 1 -0.000033697 -0.000001577 0.000018375 10 1 -0.000036724 0.000001314 0.000010956 11 6 0.000786486 -0.000001845 -0.000419982 12 6 0.000168768 -0.000000311 0.000147155 13 6 0.000787080 0.000002855 -0.000419893 14 1 0.000088072 0.000004266 -0.000041737 15 1 -0.000038327 -0.000000019 -0.000034034 16 1 -0.000011412 -0.000000071 0.000077467 17 1 0.000088218 -0.000004161 -0.000041707 18 8 0.000607818 -0.000003036 -0.000301978 19 8 0.000609089 0.000003213 -0.000301415 20 6 -0.000449887 0.000000743 0.000191502 21 1 -0.000038684 -0.000000164 0.000016456 22 6 -0.000442798 -0.000000624 0.000187284 23 1 -0.000037266 0.000000180 0.000015611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787080 RMS 0.000244763 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 = 0.000000047 at pt 47 Maximum DWI gradient std dev = 0.016309931 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 = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 9.82204 # 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 -1.617237 1.429446 0.535521 2 6 0 -1.616688 -1.429524 0.534893 3 1 0 -1.599802 -2.517280 0.548501 4 1 0 -1.600972 2.517204 0.549759 5 6 0 -2.356804 -0.779705 -0.609849 6 1 0 -1.931401 -1.152591 -1.551466 7 1 0 -3.391134 -1.150336 -0.607602 8 6 0 -2.355518 0.779864 -0.610540 9 1 0 -1.926782 1.151270 -1.551253 10 1 0 -3.389229 1.152136 -0.611572 11 6 0 1.292566 -0.664992 -1.291855 12 6 0 2.650964 -0.000154 0.329676 13 6 0 1.292693 0.665389 -1.291666 14 1 0 0.838632 -1.390874 -1.945958 15 1 0 2.595693 -0.000308 1.421348 16 1 0 3.702075 -0.000200 -0.011355 17 1 0 0.838943 1.391543 -1.945596 18 8 0 1.983950 -1.149704 -0.189336 19 8 0 1.984153 1.149660 -0.189000 20 6 0 -1.003004 0.732839 1.500570 21 1 0 -0.483915 1.251054 2.302270 22 6 0 -1.002439 -0.733116 1.500072 23 1 0 -0.482529 -1.251481 2.301142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858971 0.000000 3 H 3.946786 1.087972 0.000000 4 H 1.087972 3.946787 5.034484 0.000000 5 C 2.595993 1.510123 2.221260 3.575693 0.000000 6 H 3.334835 2.128057 2.526301 4.241665 1.098478 7 H 3.332974 2.128826 2.532584 4.242053 1.098731 8 C 1.510124 2.596013 3.575701 2.221257 1.559569 9 H 2.127869 3.332966 4.239592 2.527089 2.190850 10 H 2.129009 3.334855 4.244106 2.531791 2.190414 11 C 4.024043 3.519272 3.896624 4.678725 3.714323 12 C 4.505959 4.505337 4.944979 4.946159 5.154430 13 C 3.519955 4.023614 4.677833 3.897866 3.983968 14 H 4.488121 3.490660 3.665662 5.239593 3.517034 15 H 4.536260 4.535704 4.969827 4.970868 5.409292 16 H 5.535164 5.534491 5.895679 5.896990 6.138065 17 H 3.491446 4.487914 5.238979 3.667028 4.087951 18 O 4.488427 3.683395 3.906143 5.181133 4.376743 19 O 3.684185 4.488014 5.180260 3.907565 4.769012 20 C 1.339352 2.446417 3.438877 2.108451 2.928213 21 H 2.106572 3.404746 4.303632 2.433567 4.013992 22 C 2.446428 1.339349 2.108452 3.438883 2.507637 23 H 3.404754 2.106573 2.433577 4.303631 3.494188 6 7 8 9 10 6 H 0.000000 7 H 1.738305 0.000000 8 C 2.190798 2.190475 0.000000 9 H 2.303865 2.886554 1.098498 0.000000 10 H 2.884515 2.302476 1.098702 1.738319 0.000000 11 C 3.270951 4.758236 3.982502 3.705441 5.067933 12 C 5.085752 6.221604 5.153377 5.081282 6.220744 13 C 3.710435 5.069816 3.713016 3.266265 4.756033 14 H 2.808111 4.442969 4.086323 3.777009 5.110997 15 H 5.537143 6.425052 5.408486 5.533106 6.424965 16 H 5.952815 7.210544 6.136935 5.948210 7.209351 17 H 3.781900 5.113212 3.515837 2.804010 4.440088 18 O 4.145526 5.391334 4.767770 4.737417 5.860700 19 O 4.742177 5.861648 4.375751 4.141395 5.389973 20 C 3.705629 3.700527 2.507647 3.215909 3.214191 21 H 4.766970 4.762978 3.494193 4.116001 4.115959 22 C 3.217268 3.212822 2.928245 3.703499 3.702700 23 H 4.117231 4.114730 4.014018 4.764454 4.765520 11 12 13 14 15 11 C 0.000000 12 C 2.217344 0.000000 13 C 1.330380 2.217340 0.000000 14 H 1.077410 3.224462 2.205104 0.000000 15 H 3.082436 1.093070 3.082435 4.044710 0.000000 16 H 2.808445 1.105051 2.808439 3.725046 1.810171 17 H 2.205105 3.224454 1.077410 2.782417 4.044716 18 O 1.388706 1.426795 2.233277 2.110838 2.071145 19 O 2.233281 1.426791 1.388708 3.294455 2.071141 20 C 3.875721 3.906373 3.615433 4.447509 3.673473 21 H 4.443518 3.909490 4.051632 5.174587 3.438883 22 C 3.614768 3.905689 3.875209 3.961983 3.672840 23 H 4.050254 3.907848 4.442305 4.450029 3.437284 16 17 18 19 20 16 H 0.000000 17 H 3.725018 0.000000 18 O 2.074847 3.294454 0.000000 19 O 2.074848 2.110839 2.299364 0.000000 20 C 4.996102 3.962666 3.914288 3.457093 0.000000 21 H 4.943785 4.451298 4.249953 3.508285 1.086611 22 C 4.995401 4.447189 3.456323 3.913763 1.465956 23 H 4.942091 5.173649 3.506617 4.248624 2.202121 21 22 23 21 H 0.000000 22 C 2.202117 0.000000 23 H 2.502535 1.086610 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): 1.7718923 0.7569156 0.7306566 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 609.5867563163 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.35D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000397 0.000000 0.000302 Rot= 1.000000 0.000001 0.000054 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.542791006 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008721. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.31D-02 2.92D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.47D-05 1.32D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.71D-07 8.28D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.95D-10 2.06D-06. 52 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.71D-13 5.43D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.20D-16 2.04D-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 -0.000441414 0.000002310 0.000196173 2 6 -0.000430668 -0.000002561 0.000190251 3 1 -0.000037632 -0.000000126 0.000016839 4 1 -0.000039473 0.000000010 0.000017925 5 6 -0.000419749 -0.000001192 0.000184415 6 1 -0.000035321 -0.000000654 0.000016231 7 1 -0.000035299 0.000000507 0.000014521 8 6 -0.000399390 0.000000706 0.000170442 9 1 -0.000029183 -0.000001797 0.000016617 10 1 -0.000032274 0.000001447 0.000008711 11 6 0.000712417 -0.000001680 -0.000377297 12 6 0.000152948 -0.000000383 0.000123190 13 6 0.000713198 0.000002969 -0.000377216 14 1 0.000080442 0.000004405 -0.000036876 15 1 -0.000033081 -0.000000023 -0.000034221 16 1 -0.000013237 -0.000000088 0.000068445 17 1 0.000080639 -0.000004280 -0.000036829 18 8 0.000545414 -0.000001074 -0.000271209 19 8 0.000547127 0.000001323 -0.000270529 20 6 -0.000412887 0.000000455 0.000178323 21 1 -0.000035934 -0.000000164 0.000015521 22 6 -0.000402746 -0.000000288 0.000172254 23 1 -0.000033899 0.000000178 0.000014319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713198 RMS 0.000220850 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 = 0.000000041 at pt 59 Maximum DWI gradient std dev = 0.017217830 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 = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 10.08753 # 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 -1.626797 1.429495 0.539787 2 6 0 -1.625950 -1.429581 0.538990 3 1 0 -1.609433 -2.517335 0.552810 4 1 0 -1.611222 2.517253 0.554433 5 6 0 -2.365939 -0.779725 -0.605813 6 1 0 -1.940394 -1.152852 -1.547279 7 1 0 -3.400340 -1.150159 -0.603590 8 6 0 -2.364079 0.779864 -0.606890 9 1 0 -1.933666 1.150757 -1.547061 10 1 0 -3.397582 1.152668 -0.609499 11 6 0 1.307911 -0.664962 -1.300211 12 6 0 2.654125 -0.000164 0.332280 13 6 0 1.308061 0.665393 -1.300018 14 1 0 0.858058 -1.390855 -1.957157 15 1 0 2.587227 -0.000321 1.423362 16 1 0 3.708832 -0.000228 0.002718 17 1 0 0.858435 1.391579 -1.956798 18 8 0 1.992668 -1.149895 -0.193728 19 8 0 1.992905 1.149856 -0.193379 20 6 0 -1.012026 0.732876 1.504471 21 1 0 -0.493355 1.251063 2.306476 22 6 0 -1.011177 -0.733151 1.503804 23 1 0 -0.491291 -1.251474 2.304932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859077 0.000000 3 H 3.946890 1.087967 0.000000 4 H 1.087968 3.946892 5.034589 0.000000 5 C 2.596032 1.510123 2.221260 3.575728 0.000000 6 H 3.335072 2.127903 2.526207 4.242077 1.098486 7 H 3.332774 2.128856 2.532544 4.241683 1.098732 8 C 1.510124 2.596059 3.575740 2.221257 1.559590 9 H 2.127628 3.332333 4.239043 2.527362 2.190791 10 H 2.129125 3.335524 4.244686 2.531385 2.190535 11 C 4.047821 3.546102 3.921208 4.699738 3.740660 12 C 4.518106 4.517190 4.956079 4.957815 5.166118 13 C 3.547129 4.047133 4.698351 3.923083 4.008561 14 H 4.512606 3.521724 3.695593 5.261058 3.548770 15 H 4.536858 4.536051 4.970431 4.971941 5.409147 16 H 5.549909 5.548922 5.909516 5.911435 6.154735 17 H 3.522890 4.512213 5.260049 3.697652 4.115375 18 O 4.504645 3.702633 3.924582 5.195743 4.393665 19 O 3.703778 4.503994 5.194413 3.926668 4.784652 20 C 1.339341 2.446482 3.438957 2.108461 2.928197 21 H 2.106590 3.404796 4.303697 2.433623 4.013988 22 C 2.446498 1.339338 2.108463 3.438965 2.507595 23 H 3.404806 2.106591 2.433635 4.303696 3.494179 6 7 8 9 10 6 H 0.000000 7 H 1.738390 0.000000 8 C 2.190715 2.190624 0.000000 9 H 2.303619 2.887124 1.098517 0.000000 10 H 2.884138 2.302836 1.098689 1.738412 0.000000 11 C 3.294019 4.784175 4.006461 3.723654 5.091417 12 C 5.096178 6.233369 5.164577 5.089634 6.232105 13 C 3.730899 5.094142 3.738735 3.287157 4.780934 14 H 2.838305 4.474822 4.113078 3.797590 5.137719 15 H 5.536459 6.425078 5.407961 5.530540 6.424940 16 H 5.970325 7.227052 6.153081 5.963586 7.225309 17 H 3.804639 5.140892 3.546977 2.832263 4.470568 18 O 4.159457 5.408561 4.782877 4.747695 5.876177 19 O 4.754613 5.877536 4.392174 4.153362 5.406525 20 C 3.705538 3.700511 2.507608 3.214948 3.214960 21 H 4.766986 4.762869 3.494187 4.115132 4.116689 22 C 3.216939 3.212959 2.928239 3.702414 3.703686 23 H 4.116935 4.114892 4.014022 4.763298 4.766585 11 12 13 14 15 11 C 0.000000 12 C 2.217944 0.000000 13 C 1.330355 2.217939 0.000000 14 H 1.077436 3.225120 2.205106 0.000000 15 H 3.081597 1.093130 3.081597 4.043701 0.000000 16 H 2.811390 1.104997 2.811383 3.728521 1.810034 17 H 2.205107 3.225109 1.077436 2.782434 4.043709 18 O 1.388653 1.426916 2.233346 2.110707 2.071231 19 O 2.233351 1.426911 1.388656 3.294541 2.071226 20 C 3.899013 3.918169 3.640400 4.471053 3.674069 21 H 4.463620 3.920414 4.073685 5.194672 3.440326 22 C 3.639412 3.917164 3.898231 3.988090 3.673149 23 H 4.071631 3.918007 4.461806 4.472759 3.437998 16 17 18 19 20 16 H 0.000000 17 H 3.728483 0.000000 18 O 2.074980 3.294539 0.000000 19 O 2.074982 2.110710 2.299751 0.000000 20 C 5.007914 3.989097 3.931526 3.476517 0.000000 21 H 4.952918 4.474661 4.265669 3.527181 1.086624 22 C 5.006887 4.470536 3.475395 3.930731 1.466027 23 H 4.950438 5.193249 3.524723 4.263704 2.202169 21 22 23 21 H 0.000000 22 C 2.202164 0.000000 23 H 2.502539 1.086622 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): 1.7685846 0.7504590 0.7251516 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 608.5557057700 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.35D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000393 -0.000001 0.000295 Rot= 1.000000 0.000002 0.000053 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.542927429 A.U. after 9 cycles NFock= 9 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: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008721. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.33D-02 2.93D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.54D-05 1.32D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.75D-07 8.46D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.99D-10 2.06D-06. 52 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.77D-13 5.59D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.27D-16 2.12D-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 -0.000400022 0.000001965 0.000178811 2 6 -0.000383917 -0.000002285 0.000169933 3 1 -0.000033103 -0.000000129 0.000014781 4 1 -0.000035858 -0.000000037 0.000016411 5 6 -0.000381115 -0.000001101 0.000169239 6 1 -0.000033550 -0.000001347 0.000014642 7 1 -0.000032355 0.000001150 0.000014670 8 6 -0.000350680 0.000000483 0.000148432 9 1 -0.000024397 -0.000002316 0.000015255 10 1 -0.000027773 0.000001752 0.000006006 11 6 0.000644716 -0.000001381 -0.000338903 12 6 0.000137088 -0.000000495 0.000103639 13 6 0.000645760 0.000003099 -0.000338822 14 1 0.000073480 0.000004537 -0.000032423 15 1 -0.000028746 -0.000000028 -0.000034333 16 1 -0.000015042 -0.000000116 0.000060792 17 1 0.000073742 -0.000004384 -0.000032343 18 8 0.000488239 0.000000551 -0.000244035 19 8 0.000490624 -0.000000193 -0.000243176 20 6 -0.000379107 0.000000203 0.000166415 21 1 -0.000033542 -0.000000168 0.000014745 22 6 -0.000363951 0.000000064 0.000157299 23 1 -0.000030492 0.000000176 0.000012963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645760 RMS 0.000199052 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 64 Maximum DWI gradient std dev = 0.018319919 at pt 95 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 = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 10.35301 # 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 -1.636430 1.429538 0.544123 2 6 0 -1.635073 -1.429637 0.543036 3 1 0 -1.618767 -2.517388 0.556970 4 1 0 -1.621610 2.517296 0.559218 5 6 0 -2.375193 -0.779750 -0.601665 6 1 0 -1.950053 -1.153398 -1.543110 7 1 0 -3.409769 -1.149713 -0.598932 8 6 0 -2.372355 0.779856 -0.603397 9 1 0 -1.939734 1.149987 -1.542881 10 1 0 -3.405554 1.153431 -0.608142 11 6 0 1.323297 -0.664924 -1.308569 12 6 0 2.657251 -0.000179 0.334735 13 6 0 1.323481 0.665407 -1.308369 14 1 0 0.877596 -1.390821 -1.968374 15 1 0 2.578911 -0.000341 1.425113 16 1 0 3.715372 -0.000268 0.016487 17 1 0 0.878077 1.391627 -1.968021 18 8 0 2.001320 -1.150073 -0.198105 19 8 0 2.001609 1.150040 -0.197737 20 6 0 -1.021234 0.732911 1.508519 21 1 0 -0.503171 1.251077 2.310949 22 6 0 -1.019900 -0.733181 1.507564 23 1 0 -0.499952 -1.251461 2.308695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859176 0.000000 3 H 3.946987 1.087963 0.000000 4 H 1.087964 3.946989 5.034686 0.000000 5 C 2.596066 1.510122 2.221262 3.575759 0.000000 6 H 3.335635 2.127798 2.525976 4.242835 1.098488 7 H 3.332243 2.128848 2.532654 4.240965 1.098739 8 C 1.510124 2.596104 3.575776 2.221258 1.559610 9 H 2.127376 3.331415 4.238164 2.527757 2.190752 10 H 2.129261 3.336473 4.245587 2.530873 2.190633 11 C 4.071759 3.572839 3.945579 4.720978 3.767190 12 C 4.530301 4.528883 4.966896 4.969580 5.177844 13 C 3.574451 4.070621 4.718739 3.948536 4.033373 14 H 4.537334 3.552772 3.725365 5.282815 3.580773 15 H 4.537597 4.536365 4.970885 4.973192 5.409108 16 H 5.564578 5.563058 5.922926 5.925881 6.171279 17 H 3.554582 4.536613 5.281118 3.728606 4.143136 18 O 4.520898 3.721666 3.942679 5.210447 4.410654 19 O 3.723413 4.519838 5.208333 3.945895 4.800379 20 C 1.339333 2.446543 3.439032 2.108472 2.928178 21 H 2.106608 3.404842 4.303757 2.433676 4.013981 22 C 2.446565 1.339329 2.108474 3.439043 2.507555 23 H 3.404857 2.106609 2.433693 4.303756 3.494172 6 7 8 9 10 6 H 0.000000 7 H 1.738464 0.000000 8 C 2.190633 2.190773 0.000000 9 H 2.303408 2.888020 1.098538 0.000000 10 H 2.883420 2.303166 1.098673 1.738498 0.000000 11 C 3.317896 4.810459 4.030198 3.741146 5.114591 12 C 5.107197 6.245149 5.175469 5.097116 6.243191 13 C 3.752223 5.118752 3.764211 3.307323 4.805441 14 H 2.869289 4.507217 4.139708 3.817604 5.164187 15 H 5.536370 6.425114 5.407272 5.527241 6.424884 16 H 5.988246 7.243452 6.168733 5.977871 7.240772 17 H 3.828318 5.168988 3.577956 2.859929 4.500612 18 O 4.174014 5.425914 4.797699 4.757164 5.891396 19 O 4.767755 5.893457 4.408305 4.164564 5.422717 20 C 3.705847 3.700098 2.507573 3.213819 3.215910 21 H 4.767466 4.762301 3.494182 4.114114 4.117579 22 C 3.216889 3.212833 2.928237 3.701031 3.704978 23 H 4.116893 4.114813 4.014029 4.761781 4.768015 11 12 13 14 15 11 C 0.000000 12 C 2.218506 0.000000 13 C 1.330331 2.218499 0.000000 14 H 1.077459 3.225735 2.205106 0.000000 15 H 3.080788 1.093188 3.080787 4.042729 0.000000 16 H 2.814172 1.104945 2.814162 3.731793 1.809909 17 H 2.205108 3.225720 1.077460 2.782448 4.042742 18 O 1.388602 1.427032 2.233410 2.110585 2.071311 19 O 2.233417 1.427024 1.388607 3.294622 2.071303 20 C 3.922595 3.930196 3.665666 4.494950 3.675004 21 H 4.484189 3.931835 4.096234 5.215241 3.442379 22 C 3.664127 3.928645 3.921347 4.014364 3.673594 23 H 4.093026 3.928123 4.481344 4.495596 3.438810 16 17 18 19 20 16 H 0.000000 17 H 3.731740 0.000000 18 O 2.075108 3.294619 0.000000 19 O 2.075111 2.110590 2.300114 0.000000 20 C 5.019875 4.015921 3.948928 3.496125 0.000000 21 H 4.962511 4.498575 4.281746 3.546496 1.086636 22 C 5.018293 4.494086 3.494406 3.947669 1.466094 23 H 4.958695 5.212981 3.542695 4.278693 2.202215 21 22 23 21 H 0.000000 22 C 2.202208 0.000000 23 H 2.502541 1.086633 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): 1.7653038 0.7440794 0.7196991 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 607.5350479125 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.36D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000388 -0.000001 0.000289 Rot= 1.000000 0.000004 0.000052 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.543050307 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008728. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.34D-02 2.93D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.60D-05 1.34D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.78D-07 8.63D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.03D-10 2.07D-06. 52 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.83D-13 5.74D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.34D-16 2.20D-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 -0.000363820 0.000001600 0.000163766 2 6 -0.000338444 -0.000002032 0.000149816 3 1 -0.000028608 -0.000000149 0.000012701 4 1 -0.000032944 -0.000000107 0.000015266 5 6 -0.000350067 -0.000001099 0.000158198 6 1 -0.000033280 -0.000002352 0.000013368 7 1 -0.000030046 0.000002228 0.000015994 8 6 -0.000302169 0.000000282 0.000125565 9 1 -0.000018908 -0.000003430 0.000014424 10 1 -0.000022731 0.000002302 0.000002399 11 6 0.000582022 -0.000000976 -0.000303848 12 6 0.000121289 -0.000000664 0.000087825 13 6 0.000583451 0.000003412 -0.000303737 14 1 0.000066998 0.000004657 -0.000028295 15 1 -0.000025176 -0.000000036 -0.000034535 16 1 -0.000016982 -0.000000161 0.000054345 17 1 0.000067360 -0.000004462 -0.000028151 18 8 0.000435783 0.000001913 -0.000219910 19 8 0.000439202 -0.000001384 -0.000218744 20 6 -0.000349128 -0.000000017 0.000156165 21 1 -0.000031662 -0.000000192 0.000014194 22 6 -0.000325291 0.000000486 0.000141775 23 1 -0.000026848 0.000000181 0.000011419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583451 RMS 0.000179042 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 = 0.000000028 at pt 77 Maximum DWI gradient std dev = 0.019731497 at pt 143 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 = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 10.61849 # 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 -1.646213 1.429574 0.548579 2 6 0 -1.643937 -1.429694 0.546965 3 1 0 -1.627575 -2.517440 0.560852 4 1 0 -1.632322 2.517332 0.564229 5 6 0 -2.384747 -0.779784 -0.597275 6 1 0 -1.961082 -1.154482 -1.538961 7 1 0 -3.419691 -1.148756 -0.592969 8 6 0 -2.380140 0.779835 -0.600190 9 1 0 -1.944277 1.148698 -1.538706 10 1 0 -3.412842 1.154660 -0.608139 11 6 0 1.338694 -0.664871 -1.316925 12 6 0 2.660302 -0.000202 0.337073 13 6 0 1.338935 0.665437 -1.316714 14 1 0 0.897200 -1.390760 -1.979594 15 1 0 2.570637 -0.000372 1.426634 16 1 0 3.721683 -0.000333 0.030053 17 1 0 0.897850 1.391699 -1.979251 18 8 0 2.009891 -1.150240 -0.202480 19 8 0 2.010265 1.150219 -0.202083 20 6 0 -1.030700 0.732947 1.512764 21 1 0 -0.513565 1.251099 2.315817 22 6 0 -1.028490 -0.733207 1.511286 23 1 0 -0.508260 -1.251434 2.312282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859269 0.000000 3 H 3.947077 1.087958 0.000000 4 H 1.087959 3.947081 5.034776 0.000000 5 C 2.596089 1.510122 2.221265 3.575781 0.000000 6 H 3.336811 2.127771 2.525490 4.244256 1.098482 7 H 3.331088 2.128774 2.533038 4.239575 1.098757 8 C 1.510126 2.596146 3.575807 2.221261 1.559628 9 H 2.127085 3.329914 4.236627 2.528402 2.190741 10 H 2.129449 3.337990 4.247121 2.530133 2.190701 11 C 4.095909 3.599323 3.969485 4.742583 3.794090 12 C 4.542583 4.540261 4.977193 4.981586 5.189728 13 C 3.601990 4.093946 4.738791 3.974398 4.058579 14 H 4.562334 3.583629 3.754699 5.304970 3.613208 15 H 4.538452 4.536453 4.970935 4.974680 5.409207 16 H 5.579230 5.576751 5.935667 5.940485 6.187857 17 H 3.586588 4.560998 5.302006 3.760069 4.171407 18 O 4.537248 3.740350 3.960186 5.225385 4.427860 19 O 3.743175 4.535439 5.221845 3.965435 4.816349 20 C 1.339328 2.446597 3.439100 2.108483 2.928150 21 H 2.106627 3.404883 4.303813 2.433727 4.013966 22 C 2.446632 1.339321 2.108486 3.439118 2.507515 23 H 3.404907 2.106628 2.433750 4.303813 3.494164 6 7 8 9 10 6 H 0.000000 7 H 1.738526 0.000000 8 C 2.190544 2.190932 0.000000 9 H 2.303240 2.889560 1.098567 0.000000 10 H 2.882043 2.303476 1.098649 1.738584 0.000000 11 C 3.343283 4.837405 4.053469 3.757142 5.137136 12 C 5.119478 6.257034 5.185844 5.103005 6.253815 13 C 3.775130 5.143892 3.789197 3.326004 4.829162 14 H 2.901683 4.540578 4.165957 3.836303 5.190040 15 H 5.537436 6.425077 5.406194 5.522504 6.424673 16 H 6.007302 7.259907 6.183697 5.990357 7.255532 17 H 3.853620 5.197774 3.608519 2.886315 4.529702 18 O 4.189848 5.443606 4.812041 4.765087 5.906197 19 O 4.782309 5.909526 4.423950 4.174322 5.438289 20 C 3.706888 3.698945 2.507541 3.212311 3.217246 21 H 4.768799 4.760873 3.494180 4.112757 4.118814 22 C 3.217329 3.212228 2.928239 3.699010 3.706904 23 H 4.117300 4.114299 4.014036 4.759505 4.770193 11 12 13 14 15 11 C 0.000000 12 C 2.219041 0.000000 13 C 1.330307 2.219031 0.000000 14 H 1.077480 3.226318 2.205104 0.000000 15 H 3.079993 1.093244 3.079992 4.041777 0.000000 16 H 2.816841 1.104895 2.816828 3.734926 1.809792 17 H 2.205107 3.226295 1.077482 2.782459 4.041798 18 O 1.388552 1.427144 2.233469 2.110466 2.071388 19 O 2.233479 1.427131 1.388561 3.294698 2.071375 20 C 3.946525 3.942492 3.691297 4.519236 3.676248 21 H 4.505399 3.943933 4.119471 5.236434 3.445160 22 C 3.688768 3.939957 3.944425 4.040656 3.673953 23 H 4.114175 3.937870 4.500682 4.518288 3.439351 16 17 18 19 20 16 H 0.000000 17 H 3.734847 0.000000 18 O 2.075232 3.294693 0.000000 19 O 2.075237 2.110475 2.300459 0.000000 20 C 5.032025 4.043195 3.966566 3.516003 0.000000 21 H 4.972738 4.523215 4.298381 3.566470 1.086649 22 C 5.029444 4.517727 3.513214 3.964461 1.466156 23 H 4.966512 5.232643 3.560246 4.293359 2.202258 21 22 23 21 H 0.000000 22 C 2.202246 0.000000 23 H 2.502542 1.086643 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): 1.7620519 0.7377879 0.7143094 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.5264483266 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.37D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000384 -0.000002 0.000285 Rot= 1.000000 0.000007 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.543160786 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: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008728. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.35D-02 2.94D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.67D-05 1.36D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.81D-07 8.81D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.07D-10 2.09D-06. 52 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.89D-13 5.87D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.42D-16 2.28D-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 -0.000334329 0.000001192 0.000151585 2 6 -0.000291956 -0.000001846 0.000128382 3 1 -0.000023732 -0.000000163 0.000010344 4 1 -0.000030969 -0.000000263 0.000014619 5 6 -0.000330056 -0.000001342 0.000153029 6 1 -0.000035829 -0.000003802 0.000012815 7 1 -0.000028238 0.000004377 0.000019518 8 6 -0.000250002 0.000000191 0.000098661 9 1 -0.000011845 -0.000005902 0.000014785 10 1 -0.000015851 0.000003127 -0.000003123 11 6 0.000523177 -0.000000401 -0.000271364 12 6 0.000105854 -0.000000922 0.000075063 13 6 0.000525244 0.000004151 -0.000271149 14 1 0.000060822 0.000004760 -0.000024479 15 1 -0.000022197 -0.000000054 -0.000034896 16 1 -0.000019102 -0.000000240 0.000048894 17 1 0.000061363 -0.000004507 -0.000024219 18 8 0.000387512 0.000003095 -0.000198279 19 8 0.000392621 -0.000002267 -0.000196564 20 6 -0.000324504 -0.000000243 0.000148505 21 1 -0.000030665 -0.000000282 0.000014005 22 6 -0.000284718 0.000001118 0.000124435 23 1 -0.000022600 0.000000224 0.000009432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525244 RMS 0.000160657 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 = 0.000000028 at pt 10 Maximum DWI gradient std dev = 0.021575330 at pt 143 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 = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 10.88393 # 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 -1.656309 1.429597 0.553251 2 6 0 -1.652268 -1.429754 0.550624 3 1 0 -1.635349 -2.517492 0.564155 4 1 0 -1.643755 2.517356 0.569706 5 6 0 -2.394983 -0.779833 -0.592375 6 1 0 -1.975012 -1.156653 -1.534846 7 1 0 -3.430684 -1.146745 -0.584275 8 6 0 -2.386967 0.779781 -0.597561 9 1 0 -1.945712 1.146304 -1.534532 10 1 0 -3.418752 1.156865 -0.610913 11 6 0 1.354008 -0.664785 -1.325239 12 6 0 2.663233 -0.000240 0.339316 13 6 0 1.354344 0.665498 -1.325007 14 1 0 0.916721 -1.390648 -1.990751 15 1 0 2.562336 -0.000425 1.427950 16 1 0 3.727730 -0.000442 0.043464 17 1 0 0.917666 1.391819 -1.990425 18 8 0 2.018333 -1.150395 -0.206853 19 8 0 2.018853 1.150396 -0.206401 20 6 0 -1.040579 0.732983 1.517303 21 1 0 -0.524976 1.251138 2.321359 22 6 0 -1.036687 -0.733223 1.514818 23 1 0 -0.515663 -1.251382 2.315356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859355 0.000000 3 H 3.947160 1.087954 0.000000 4 H 1.087956 3.947166 5.034858 0.000000 5 C 2.596089 1.510123 2.221276 3.575784 0.000000 6 H 3.339223 2.127894 2.524492 4.247024 1.098464 7 H 3.328650 2.128580 2.533982 4.236795 1.098802 8 C 1.510129 2.596181 3.575825 2.221271 1.559643 9 H 2.126699 3.327170 4.233700 2.529581 2.190778 10 H 2.129758 3.340694 4.249966 2.528916 2.190718 11 C 4.120336 3.625153 3.992316 4.764810 3.821683 12 C 4.555068 4.551012 4.986474 4.994148 5.202054 13 C 3.629840 4.116770 4.758007 4.000989 4.084506 14 H 4.587615 3.613837 3.782907 5.327708 3.646359 15 H 4.539496 4.536030 4.970144 4.976645 5.409640 16 H 5.593995 5.589680 5.947208 5.955593 6.204786 17 H 3.618987 4.585059 5.322262 3.792358 4.200507 18 O 4.553802 3.758341 3.976531 5.240833 4.445594 19 O 3.763222 4.550537 5.234535 3.985677 4.832878 20 C 1.339325 2.446643 3.439161 2.108495 2.928099 21 H 2.106648 3.404918 4.303866 2.433776 4.013927 22 C 2.446699 1.339316 2.108500 3.439191 2.507470 23 H 3.404958 2.106648 2.433811 4.303867 3.494153 6 7 8 9 10 6 H 0.000000 7 H 1.738582 0.000000 8 C 2.190430 2.191124 0.000000 9 H 2.303143 2.892439 1.098617 0.000000 10 H 2.879306 2.303795 1.098614 1.738687 0.000000 11 C 3.371682 4.865654 4.075681 3.769880 5.158285 12 C 5.134500 6.269236 5.195256 5.105707 6.263575 13 C 3.801168 5.170049 3.813089 3.341474 4.851167 14 H 2.936788 4.575762 4.191192 3.851984 5.214413 15 H 5.540988 6.424904 5.404351 5.514869 6.424150 16 H 6.029026 7.276742 6.197514 5.999420 7.269098 17 H 3.881990 5.227783 3.638029 2.909820 4.556620 18 O 4.208374 5.462074 4.825443 4.769823 5.920187 19 O 4.799812 5.925968 4.438649 4.181115 5.452635 20 C 3.709381 3.696297 2.507509 3.209953 3.219424 21 H 4.771832 4.757698 3.494178 4.110642 4.120807 22 C 3.218727 3.210672 2.928239 3.695604 3.710176 23 H 4.118584 4.112925 4.014036 4.755584 4.773954 11 12 13 14 15 11 C 0.000000 12 C 2.219557 0.000000 13 C 1.330283 2.219542 0.000000 14 H 1.077498 3.226879 2.205100 0.000000 15 H 3.079201 1.093300 3.079200 4.040827 0.000000 16 H 2.819443 1.104846 2.819424 3.737977 1.809681 17 H 2.205104 3.226844 1.077502 2.782467 4.040862 18 O 1.388501 1.427254 2.233522 2.110347 2.071461 19 O 2.233540 1.427233 1.388517 3.294769 2.071440 20 C 3.970875 3.955185 3.717384 4.543927 3.677888 21 H 4.527584 3.957160 4.143767 5.258499 3.449070 22 C 3.712954 3.950757 3.967123 4.066574 3.673895 23 H 4.134452 3.946577 4.519248 4.540228 3.438962 16 17 18 19 20 16 H 0.000000 17 H 3.737854 0.000000 18 O 2.075353 3.294761 0.000000 19 O 2.075361 2.110365 2.300792 0.000000 20 C 5.044491 4.070988 3.984566 3.536313 0.000000 21 H 4.984052 4.548900 4.315975 3.587588 1.086663 22 C 5.039993 4.541149 3.531477 3.980822 1.466213 23 H 4.973202 5.251733 3.576712 4.307153 2.202301 21 22 23 21 H 0.000000 22 C 2.202281 0.000000 23 H 2.502544 1.086653 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): 1.7588488 0.7316175 0.7090115 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 605.5353182052 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.37D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000380 -0.000003 0.000282 Rot= 1.000000 0.000013 0.000051 0.000005 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.543260209 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008728. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.36D-02 2.94D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.72D-05 1.37D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.83D-07 8.95D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.10D-10 2.11D-06. 52 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.94D-13 5.98D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.49D-16 2.35D-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 -0.000316443 0.000000866 0.000143747 2 6 -0.000240881 -0.000002010 0.000102481 3 1 -0.000017733 -0.000000026 0.000007257 4 1 -0.000030649 -0.000000714 0.000014871 5 6 -0.000330080 -0.000002421 0.000157210 6 1 -0.000044859 -0.000005358 0.000015329 7 1 -0.000025304 0.000009602 0.000027469 8 6 -0.000186782 0.000000655 0.000060217 9 1 -0.000001926 -0.000012042 0.000019284 10 1 -0.000002932 0.000003702 -0.000012817 11 6 0.000467713 0.000000656 -0.000241235 12 6 0.000091175 -0.000001356 0.000064763 13 6 0.000470986 0.000005619 -0.000240851 14 1 0.000054876 0.000004853 -0.000021070 15 1 -0.000019657 -0.000000087 -0.000035192 16 1 -0.000021146 -0.000000384 0.000044173 17 1 0.000055751 -0.000004477 -0.000020607 18 8 0.000342807 0.000004201 -0.000178743 19 8 0.000350991 -0.000002741 -0.000175978 20 6 -0.000309200 -0.000000812 0.000145972 21 1 -0.000031501 -0.000000624 0.000014441 22 6 -0.000238166 0.000002458 0.000102895 23 1 -0.000017039 0.000000440 0.000006384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470986 RMS 0.000144328 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 = 0.000000024 at pt 10 Maximum DWI gradient std dev = 0.024151665 at pt 287 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 = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 11.14924 # 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 -1.666983 1.429595 0.558306 2 6 0 -1.659392 -1.429826 0.553631 3 1 0 -1.640908 -2.517546 0.566181 4 1 0 -1.656671 2.517354 0.576114 5 6 0 -2.406625 -0.779899 -0.586425 6 1 0 -1.995060 -1.161070 -1.530822 7 1 0 -3.443875 -1.142473 -0.569819 8 6 0 -2.391712 0.779646 -0.596190 9 1 0 -1.940507 1.141509 -1.530362 10 1 0 -3.421653 1.161120 -0.619604 11 6 0 1.368863 -0.664634 -1.333324 12 6 0 2.665956 -0.000304 0.341444 13 6 0 1.369374 0.665623 -1.333053 14 1 0 0.935638 -1.390434 -2.001579 15 1 0 2.554105 -0.000517 1.429060 16 1 0 3.733378 -0.000637 0.056518 17 1 0 0.937130 1.392036 -2.001289 18 8 0 2.026434 -1.150531 -0.211145 19 8 0 2.027221 1.150579 -0.210592 20 6 0 -1.051111 0.733020 1.522302 21 1 0 -0.538255 1.251201 2.328119 22 6 0 -1.043831 -0.733223 1.517782 23 1 0 -0.520870 -1.251274 2.317138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859435 0.000000 3 H 3.947235 1.087950 0.000000 4 H 1.087954 3.947245 5.034935 0.000000 5 C 2.596025 1.510129 2.221316 3.575725 0.000000 6 H 3.344195 2.128344 2.522474 4.252587 1.098437 7 H 3.323484 2.128165 2.536141 4.231028 1.098919 8 C 1.510141 2.596179 3.575792 2.221308 1.559647 9 H 2.126110 3.321719 4.227758 2.531946 2.190912 10 H 2.130356 3.345900 4.255553 2.526712 2.190648 11 C 4.144928 3.649171 4.012496 4.787992 3.850384 12 C 4.567932 4.560394 4.993604 5.007872 5.215342 13 C 3.657917 4.138104 4.775087 4.028744 4.111588 14 H 4.612940 3.642092 3.808197 5.351204 3.680508 15 H 4.541037 4.534629 4.967708 4.979742 5.410958 16 H 5.609033 5.601042 5.956302 5.971841 6.222561 17 H 3.651622 4.607868 5.340694 3.825853 4.230821 18 O 4.570606 3.774679 3.990283 5.257226 4.464327 19 O 3.783676 4.564389 5.245349 4.007249 4.850463 20 C 1.339329 2.446678 3.439216 2.108512 2.927981 21 H 2.106677 3.404947 4.303919 2.433828 4.013819 22 C 2.446772 1.339313 2.108519 3.439267 2.507404 23 H 3.405014 2.106673 2.433881 4.303924 3.494130 6 7 8 9 10 6 H 0.000000 7 H 1.738659 0.000000 8 C 2.190263 2.191412 0.000000 9 H 2.303226 2.898161 1.098730 0.000000 10 H 2.873683 2.304239 1.098567 1.738867 0.000000 11 C 3.406088 4.896296 4.095270 3.775302 5.176082 12 C 5.155369 6.282116 5.202642 5.101656 6.271484 13 C 3.833450 5.197990 3.834284 3.349732 4.869134 14 H 2.977115 4.614277 4.213743 3.860699 5.235100 15 H 5.550017 6.424589 5.401055 5.501267 6.423092 16 H 6.056505 7.294453 6.208993 6.001304 7.280198 17 H 3.916303 5.259852 3.664767 2.926658 4.578359 18 O 4.232502 5.482060 4.836720 4.767641 5.932303 19 O 4.823430 5.943065 4.451207 4.181475 5.464214 20 C 3.714860 3.690496 2.507467 3.205720 3.223430 21 H 4.778364 4.750825 3.494173 4.106849 4.124460 22 C 3.222092 3.207144 2.928213 3.689150 3.716314 23 H 4.121671 4.109782 4.013996 4.748056 4.781071 11 12 13 14 15 11 C 0.000000 12 C 2.220053 0.000000 13 C 1.330257 2.220029 0.000000 14 H 1.077513 3.227417 2.205091 0.000000 15 H 3.078411 1.093352 3.078409 4.039875 0.000000 16 H 2.821965 1.104795 2.821937 3.740942 1.809573 17 H 2.205099 3.227359 1.077520 2.782471 4.039939 18 O 1.388446 1.427363 2.233567 2.110223 2.071531 19 O 2.233598 1.427326 1.388476 3.294835 2.071495 20 C 3.995536 3.968472 3.743840 4.568803 3.680265 21 H 4.551229 3.972418 4.169668 5.281750 3.455112 22 C 3.735586 3.960235 3.988432 4.090981 3.672857 23 H 4.152242 3.952740 4.535572 4.559836 3.436357 16 17 18 19 20 16 H 0.000000 17 H 3.740736 0.000000 18 O 2.075466 3.294821 0.000000 19 O 2.075480 2.110259 2.301111 0.000000 20 C 5.057480 4.099158 4.002984 3.557162 0.000000 21 H 4.997411 4.576065 4.335182 3.610657 1.086680 22 C 5.049129 4.563419 3.548220 3.995917 1.466268 23 H 4.977260 5.268934 3.590421 4.318691 2.202350 21 22 23 21 H 0.000000 22 C 2.202315 0.000000 23 H 2.502559 1.086663 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): 1.7557843 0.7257058 0.7039247 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 604.5844072506 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.39D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000367 -0.000006 0.000275 Rot= 1.000000 0.000027 0.000050 0.000010 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.543351455 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008728. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.36D-02 2.94D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.74D-05 1.32D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.84D-07 8.85D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.12D-10 2.14D-06. 52 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.97D-13 6.06D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.88D-16 2.02D-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 -0.000322817 0.000001239 0.000141888 2 6 -0.000179698 -0.000003547 0.000063517 3 1 -0.000009130 0.000000971 0.000002500 4 1 -0.000033691 -0.000002259 0.000016980 5 6 -0.000373830 -0.000006765 0.000175185 6 1 -0.000071177 -0.000003213 0.000032130 7 1 -0.000011282 0.000025035 0.000044574 8 6 -0.000099507 0.000003809 -0.000009602 9 1 0.000010891 -0.000029705 0.000040464 10 1 0.000031381 0.000000072 -0.000031312 11 6 0.000416763 0.000002938 -0.000214559 12 6 0.000077714 -0.000002174 0.000056732 13 6 0.000422680 0.000008271 -0.000214091 14 1 0.000049027 0.000004913 -0.000018395 15 1 -0.000017548 -0.000000134 -0.000034016 16 1 -0.000021731 -0.000000649 0.000039771 17 1 0.000050666 -0.000004191 -0.000017652 18 8 0.000301143 0.000005232 -0.000161432 19 8 0.000315503 -0.000002249 -0.000156597 20 6 -0.000312546 -0.000003574 0.000154952 21 1 -0.000036562 -0.000001958 0.000015772 22 6 -0.000177338 0.000006477 0.000072610 23 1 -0.000008913 0.000001461 0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422680 RMS 0.000132964 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 = 0.000000036 at pt 8 Maximum DWI gradient std dev = 0.042320330 at pt 56 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 = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 11.41388 # 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 -1.678225 1.429540 0.563785 2 6 0 -1.663931 -1.429920 0.555200 3 1 0 -1.642125 -2.517599 0.565668 4 1 0 -1.671796 2.517288 0.583932 5 6 0 -2.420374 -0.779936 -0.578774 6 1 0 -2.025757 -1.169317 -1.527050 7 1 0 -3.460463 -1.133975 -0.545201 8 6 0 -2.392286 0.779316 -0.597233 9 1 0 -1.923008 1.132227 -1.526229 10 1 0 -3.418568 1.168918 -0.639042 11 6 0 1.382008 -0.664375 -1.340516 12 6 0 2.668244 -0.000404 0.343316 13 6 0 1.382831 0.665858 -1.340188 14 1 0 0.952285 -1.390051 -2.011173 15 1 0 2.546592 -0.000657 1.429918 16 1 0 3.738179 -0.000972 0.068197 17 1 0 0.954768 1.392414 -2.010977 18 8 0 2.033472 -1.150619 -0.215006 19 8 0 2.034739 1.150773 -0.214290 20 6 0 -1.062234 0.733040 1.527785 21 1 0 -0.554217 1.251259 2.336672 22 6 0 -1.048539 -0.733196 1.519386 23 1 0 -0.521537 -1.251062 2.316221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859509 0.000000 3 H 3.947304 1.087947 0.000000 4 H 1.087954 3.947321 5.035008 0.000000 5 C 2.595768 1.510160 2.221462 3.575464 0.000000 6 H 3.353569 2.129459 2.518830 4.262933 1.098438 7 H 3.313281 2.127439 2.540630 4.219715 1.099207 8 C 1.510177 2.596022 3.575574 2.221442 1.559615 9 H 2.125200 3.311203 4.216178 2.536589 2.191212 10 H 2.131551 3.355432 4.265850 2.522892 2.190446 11 C 4.168437 3.668452 4.026581 4.811674 3.879654 12 C 4.580954 4.566853 4.996498 5.023208 5.229909 13 C 3.684886 4.155423 4.787175 4.057188 4.139377 14 H 4.636818 3.665030 3.826543 5.374726 3.714678 15 H 4.543647 4.531714 4.962587 4.985032 5.414137 16 H 5.624002 5.609086 5.960583 5.989612 6.241244 17 H 3.682856 4.626923 5.354545 3.859758 4.261677 18 O 4.586985 3.787085 3.998512 5.274548 4.484025 19 O 3.803842 4.575178 5.252106 4.030251 4.869139 20 C 1.339348 2.446703 3.439272 2.108546 2.927667 21 H 2.106728 3.404971 4.303985 2.433908 4.013492 22 C 2.446856 1.339323 2.108558 3.439356 2.507268 23 H 3.405082 2.106715 2.433982 4.303996 3.494072 6 7 8 9 10 6 H 0.000000 7 H 1.738867 0.000000 8 C 2.189995 2.191892 0.000000 9 H 2.303837 2.908927 1.099001 0.000000 10 H 2.862835 2.305184 1.098541 1.739294 0.000000 11 C 3.450018 4.929765 4.108773 3.766352 5.186382 12 C 5.186354 6.295673 5.205916 5.085042 6.275477 13 C 3.875727 5.227705 3.849203 3.343753 4.878330 14 H 3.025199 4.656930 4.229839 3.855434 5.247420 15 H 5.569183 6.424190 5.395389 5.477186 6.421187 16 H 6.093668 7.313029 6.215645 5.989606 7.286141 17 H 3.959821 5.293903 3.684743 2.929893 4.588924 18 O 4.266046 5.503874 4.843355 4.752308 5.940101 19 O 4.857343 5.960438 4.459056 4.169568 5.469854 20 C 3.725501 3.678929 2.507365 3.198013 3.230703 21 H 4.790925 4.737172 3.494141 4.099971 4.131121 22 C 3.228920 3.200081 2.928041 3.676992 3.727450 23 H 4.127964 4.103503 4.013770 4.733774 4.794025 11 12 13 14 15 11 C 0.000000 12 C 2.220484 0.000000 13 C 1.330234 2.220444 0.000000 14 H 1.077520 3.227887 2.205075 0.000000 15 H 3.077675 1.093391 3.077673 4.038978 0.000000 16 H 2.824201 1.104740 2.824159 3.743598 1.809465 17 H 2.205092 3.227790 1.077534 2.782467 4.039098 18 O 1.388385 1.427464 2.233598 2.110097 2.071589 19 O 2.233653 1.427396 1.388442 3.294887 2.071523 20 C 4.019234 3.982132 3.769367 4.592388 3.683954 21 H 4.576061 3.990537 4.196921 5.305641 3.464754 22 C 3.753843 3.966686 4.005755 4.110912 3.670093 23 H 4.164062 3.953631 4.546485 4.573599 3.429644 16 17 18 19 20 16 H 0.000000 17 H 3.743242 0.000000 18 O 2.075552 3.294864 0.000000 19 O 2.075578 2.110168 2.301393 0.000000 20 C 5.070812 4.126246 4.021056 3.577789 0.000000 21 H 5.013853 4.604238 4.356170 3.635960 1.086706 22 C 5.055172 4.582021 3.561060 4.007690 1.466324 23 H 4.976094 5.281295 3.597954 4.325141 2.202418 21 22 23 21 H 0.000000 22 C 2.202356 0.000000 23 H 2.502618 1.086675 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): 1.7531788 0.7205266 0.6994603 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 603.7528853839 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.42D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000321 -0.000011 0.000250 Rot= 1.000000 0.000051 0.000046 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.543443513 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: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008728. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.36D-02 2.92D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.72D-05 1.30D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.82D-07 8.11D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.11D-10 2.18D-06. 52 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.96D-13 6.07D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.58D-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 -0.000376538 0.000004079 0.000143732 2 6 -0.000106488 -0.000009087 -0.000007127 3 1 0.000004098 0.000005002 -0.000005441 4 1 -0.000042873 -0.000007056 0.000022496 5 6 -0.000507721 -0.000020693 0.000204271 6 1 -0.000139068 0.000017445 0.000098175 7 1 0.000048029 0.000069289 0.000076665 8 6 0.000025576 0.000015578 -0.000151632 9 1 0.000017652 -0.000078103 0.000113800 10 1 0.000127278 -0.000021897 -0.000063879 11 6 0.000374858 0.000007409 -0.000195179 12 6 0.000066250 -0.000003596 0.000051692 13 6 0.000387013 0.000012625 -0.000194907 14 1 0.000043006 0.000004718 -0.000017343 15 1 -0.000016231 -0.000000211 -0.000027194 16 1 -0.000016743 -0.000001147 0.000034981 17 1 0.000046509 -0.000003151 -0.000016522 18 8 0.000263168 0.000005620 -0.000147191 19 8 0.000289746 0.000000551 -0.000139124 20 6 -0.000349656 -0.000014714 0.000186387 21 1 -0.000050201 -0.000006319 0.000017638 22 6 -0.000090542 0.000018399 0.000027505 23 1 0.000002876 0.000005260 -0.000011803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507721 RMS 0.000138691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000082 at pt 8 Maximum DWI gradient std dev = 0.125073684 at pt 58 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 = 0.26308 NET REACTION COORDINATE UP TO THIS POINT = 11.67696 # 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 -1.689101 1.429407 0.569181 2 6 0 -1.665015 -1.430029 0.554757 3 1 0 -1.638140 -2.517617 0.561986 4 1 0 -1.688205 2.517107 0.592640 5 6 0 -2.435447 -0.779736 -0.569670 6 1 0 -2.066904 -1.180922 -1.523533 7 1 0 -3.479305 -1.120531 -0.510388 8 6 0 -2.387637 0.778637 -0.601013 9 1 0 -1.892160 1.117806 -1.521995 10 1 0 -3.407939 1.179915 -0.669704 11 6 0 1.391804 -0.664021 -1.345903 12 6 0 2.669854 -0.000515 0.344734 13 6 0 1.393096 0.666194 -1.345536 14 1 0 0.964524 -1.389521 -2.018307 15 1 0 2.540824 -0.000795 1.430503 16 1 0 3.741609 -0.001442 0.077015 17 1 0 0.968493 1.392926 -2.018345 18 8 0 2.038525 -1.150627 -0.217896 19 8 0 2.040499 1.150970 -0.217009 20 6 0 -1.072972 0.732977 1.533215 21 1 0 -0.571838 1.251161 2.346450 22 6 0 -1.049823 -0.733148 1.519021 23 1 0 -0.516569 -1.250728 2.311895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859574 0.000000 3 H 3.947359 1.087944 0.000000 4 H 1.087954 3.947386 5.035066 0.000000 5 C 2.595058 1.510226 2.221840 3.574704 0.000000 6 H 3.366898 2.131397 2.513957 4.277501 1.098466 7 H 3.297344 2.126492 2.547886 4.202037 1.099679 8 C 1.510234 2.595417 3.574856 2.221777 1.559421 9 H 2.123993 3.294838 4.198071 2.543879 2.191518 10 H 2.133420 3.368812 4.280303 2.517752 2.189972 11 C 4.188313 3.680139 4.031926 4.833631 3.906889 12 C 4.592989 4.569323 4.994178 5.039104 5.244752 13 C 3.707907 4.166211 4.792045 4.083727 4.165384 14 H 4.656520 3.679236 3.834628 5.395902 3.745690 15 H 4.547485 4.527552 4.955044 4.992648 5.419476 16 H 5.637568 5.612547 5.958862 6.007649 6.259391 17 H 3.709370 4.639536 5.361435 3.890896 4.290213 18 O 4.601224 3.793583 3.999343 5.291291 4.503080 19 O 3.821720 4.581268 5.253356 4.052789 4.887340 20 C 1.339399 2.446731 3.439340 2.108628 2.926904 21 H 2.106831 3.404994 4.304068 2.434080 4.012647 22 C 2.446941 1.339369 2.108639 3.439459 2.506941 23 H 3.405145 2.106802 2.434155 4.304086 3.493901 6 7 8 9 10 6 H 0.000000 7 H 1.739248 0.000000 8 C 2.189471 2.192439 0.000000 9 H 2.305361 2.924471 1.099428 0.000000 10 H 2.846217 2.307060 1.098526 1.740070 0.000000 11 C 3.501628 4.963284 4.113429 3.740365 5.186027 12 C 5.226917 6.308552 5.203819 5.054433 6.273920 13 C 3.926209 5.256439 3.854983 3.320842 4.875509 14 H 3.078615 4.700403 4.236344 3.833231 5.247777 15 H 5.599124 6.423614 5.387420 5.442413 6.418156 16 H 6.139361 7.330689 6.215778 5.962290 7.284863 17 H 4.010382 5.326753 3.694562 2.916399 4.584469 18 O 4.308149 5.525658 4.843526 4.721943 5.941340 19 O 4.900560 5.976121 4.460323 4.143657 5.467289 20 C 3.740938 3.660907 2.507061 3.186451 3.241091 21 H 4.809056 4.715910 3.493987 4.089731 4.140740 22 C 3.239149 3.189192 2.927419 3.658325 3.743132 23 H 4.137502 4.093903 4.013010 4.711785 4.812274 11 12 13 14 15 11 C 0.000000 12 C 2.220790 0.000000 13 C 1.330216 2.220727 0.000000 14 H 1.077518 3.228227 2.205053 0.000000 15 H 3.077101 1.093409 3.077101 4.038264 0.000000 16 H 2.825826 1.104687 2.825757 3.745576 1.809369 17 H 2.205085 3.228073 1.077543 2.782450 4.038470 18 O 1.388320 1.427546 2.233605 2.109982 2.071628 19 O 2.233697 1.427432 1.388421 3.294919 2.071517 20 C 4.039313 3.994903 3.791195 4.611908 3.688969 21 H 4.599705 4.010253 4.223022 5.327731 3.477789 22 C 3.764852 3.968841 4.016429 4.123240 3.665641 23 H 4.167206 3.947917 4.549529 4.578597 3.418602 16 17 18 19 20 16 H 0.000000 17 H 3.744992 0.000000 18 O 2.075596 3.294882 0.000000 19 O 2.075639 2.110107 2.301598 0.000000 20 C 5.083314 4.149300 4.036802 3.596068 0.000000 21 H 5.032413 4.630783 4.377037 3.661375 1.086739 22 C 5.056936 4.594208 3.567781 4.014199 1.466377 23 H 4.968650 5.286331 3.596995 4.324593 2.202502 21 22 23 21 H 0.000000 22 C 2.202406 0.000000 23 H 2.502738 1.086692 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): 1.7515362 0.7167013 0.6961591 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 603.1505508321 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.48D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000228 -0.000017 0.000203 Rot= 1.000000 0.000072 0.000038 0.000034 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.543556265 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008735. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.35D-02 2.89D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.65D-05 1.28D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.78D-07 8.17D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.07D-10 2.21D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.92D-13 6.01D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.56D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -0.000476794 0.000007902 0.000151697 2 6 -0.000028436 -0.000017638 -0.000111673 3 1 0.000021384 0.000012101 -0.000017205 4 1 -0.000058651 -0.000014559 0.000031600 5 6 -0.000739503 -0.000038277 0.000252858 6 1 -0.000241967 0.000056144 0.000217462 7 1 0.000154944 0.000143304 0.000121304 8 6 0.000194853 0.000029872 -0.000361870 9 1 0.000009718 -0.000153358 0.000234880 10 1 0.000279399 -0.000061709 -0.000107114 11 6 0.000348291 0.000014575 -0.000186383 12 6 0.000058055 -0.000005672 0.000050509 13 6 0.000370890 0.000017265 -0.000186950 14 1 0.000037514 0.000004273 -0.000017774 15 1 -0.000016015 -0.000000324 -0.000014582 16 1 -0.000005944 -0.000001940 0.000030248 17 1 0.000044269 -0.000001322 -0.000017778 18 8 0.000231121 0.000005403 -0.000136679 19 8 0.000277849 0.000005605 -0.000125722 20 6 -0.000425024 -0.000036925 0.000239709 21 1 -0.000072452 -0.000013531 0.000020948 22 6 0.000018432 0.000036793 -0.000035700 23 1 0.000018068 0.000012017 -0.000031786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739503 RMS 0.000176414 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 = 0.000000352 at pt 11 Maximum DWI gradient std dev = 0.195384602 at pt 37 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 = 0.26349 NET REACTION COORDINATE UP TO THIS POINT = 11.94044 # 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 -1.699045 1.429213 0.574054 2 6 0 -1.663779 -1.430107 0.552786 3 1 0 -1.630923 -2.517535 0.556059 4 1 0 -1.704554 2.516799 0.601320 5 6 0 -2.450533 -0.779056 -0.559929 6 1 0 -2.113122 -1.193338 -1.519616 7 1 0 -3.497915 -1.103545 -0.470466 8 6 0 -2.379552 0.777543 -0.606279 9 1 0 -1.854374 1.099986 -1.517207 10 1 0 -3.391972 1.191752 -0.705913 11 6 0 1.398673 -0.663638 -1.349697 12 6 0 2.670924 -0.000649 0.345780 13 6 0 1.400559 0.666566 -1.349332 14 1 0 0.972905 -1.388932 -2.023269 15 1 0 2.536700 -0.000923 1.430931 16 1 0 3.743927 -0.002029 0.083268 17 1 0 0.978730 1.393483 -2.023695 18 8 0 2.041838 -1.150590 -0.219881 19 8 0 2.044697 1.151140 -0.218858 20 6 0 -1.082811 0.732788 1.538161 21 1 0 -0.589601 1.250765 2.356396 22 6 0 -1.048642 -0.733076 1.517113 23 1 0 -0.507871 -1.250265 2.305155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859617 0.000000 3 H 3.947377 1.087929 0.000000 4 H 1.087941 3.947415 5.035075 0.000000 5 C 2.593666 1.510293 2.222498 3.573184 0.000000 6 H 3.381226 2.133734 2.508873 4.293065 1.098397 7 H 3.277471 2.125498 2.557104 4.179923 1.100138 8 C 1.510282 2.594125 3.573375 2.222370 1.558905 9 H 2.122708 3.274533 4.175502 2.553030 2.191480 10 H 2.135581 3.383063 4.295657 2.512366 2.188995 11 C 4.204367 3.685855 4.030793 4.853005 3.931087 12 C 4.603612 4.569010 4.988469 5.054468 5.258855 13 C 3.726739 4.171841 4.791544 4.107326 4.188543 14 H 4.671975 3.686442 3.834919 5.414055 3.772698 15 H 4.552039 4.523022 4.946495 5.001541 5.426003 16 H 5.649360 5.612765 5.953177 6.024850 6.276051 17 H 3.730959 4.646909 5.362973 3.918234 4.315366 18 O 4.613017 3.795621 3.994971 5.306559 4.520517 19 O 3.836878 4.583783 5.250700 4.073647 4.903986 20 C 1.339498 2.446754 3.439411 2.108774 2.925460 21 H 2.107001 3.404988 4.304143 2.434390 4.011009 22 C 2.447014 1.339467 2.108783 3.439562 2.506295 23 H 3.405174 2.106956 2.434451 4.304169 3.493519 6 7 8 9 10 6 H 0.000000 7 H 1.739664 0.000000 8 C 2.188502 2.192640 0.000000 9 H 2.307876 2.941503 1.099805 0.000000 10 H 2.825991 2.309772 1.098403 1.740927 0.000000 11 C 3.555582 4.994311 4.111528 3.704152 5.177568 12 C 5.271557 6.319590 5.198010 5.016018 6.267901 13 C 3.979220 5.282115 3.854048 3.287951 4.863965 14 H 3.132968 4.741400 4.235616 3.800568 5.239037 15 H 5.634574 6.422434 5.378268 5.402318 6.413869 16 H 6.188172 7.346035 6.211297 5.925954 7.277979 17 H 4.062670 5.356120 3.696825 2.892948 4.569495 18 O 4.353715 5.545617 4.838977 4.682800 5.937094 19 O 4.947323 5.988945 4.456866 4.109876 5.458593 20 C 3.757859 3.638602 2.506425 3.172604 3.252497 21 H 4.828895 4.689586 3.493610 4.077645 4.151445 22 C 3.250643 3.175949 2.926104 3.635439 3.760053 23 H 4.148366 4.082396 4.011439 4.684784 4.831978 11 12 13 14 15 11 C 0.000000 12 C 2.220995 0.000000 13 C 1.330205 2.220903 0.000000 14 H 1.077511 3.228466 2.205029 0.000000 15 H 3.076717 1.093420 3.076722 4.037762 0.000000 16 H 2.826894 1.104649 2.826789 3.746940 1.809308 17 H 2.205078 3.228240 1.077549 2.782421 4.038078 18 O 1.388261 1.427616 2.233598 2.109889 2.071667 19 O 2.233733 1.427443 1.388416 3.294936 2.071502 20 C 4.055550 4.006273 3.809084 4.627250 3.694683 21 H 4.620963 4.029843 4.246698 5.347046 3.492416 22 C 3.769983 3.967826 4.021702 4.129298 3.660349 23 H 4.163770 3.937693 4.546605 4.576809 3.405075 16 17 18 19 20 16 H 0.000000 17 H 3.746072 0.000000 18 O 2.075620 3.294883 0.000000 19 O 2.075684 2.110084 2.301733 0.000000 20 C 5.094513 4.168127 4.049846 3.611570 0.000000 21 H 5.051344 4.654592 4.396383 3.685293 1.086768 22 C 5.055597 4.601066 3.569669 4.016542 1.466413 23 H 4.957082 5.285672 3.589813 4.318911 2.202575 21 22 23 21 H 0.000000 22 C 2.202440 0.000000 23 H 2.502890 1.086705 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): 1.7509273 0.7140507 0.6938697 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.7598622502 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.60D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000143 -0.000020 0.000173 Rot= 1.000000 0.000075 0.000028 0.000051 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.543708438 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008735. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.33D-02 2.83D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.55D-05 1.27D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.71D-07 8.24D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.02D-10 2.23D-06. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.85D-13 5.82D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.49D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000582796 0.000007165 0.000176145 2 6 0.000051554 -0.000022726 -0.000213035 3 1 0.000039256 0.000017542 -0.000031082 4 1 -0.000077282 -0.000019891 0.000041560 5 6 -0.000981033 -0.000034825 0.000354862 6 1 -0.000322275 0.000076182 0.000305095 7 1 0.000224987 0.000205467 0.000169410 8 6 0.000394890 0.000019361 -0.000541150 9 1 0.000013132 -0.000212458 0.000312155 10 1 0.000386494 -0.000082242 -0.000150943 11 6 0.000334888 0.000023021 -0.000183848 12 6 0.000052633 -0.000008039 0.000051532 13 6 0.000370745 0.000023846 -0.000185777 14 1 0.000033825 0.000003764 -0.000018648 15 1 -0.000016135 -0.000000427 -0.000006161 16 1 0.000001268 -0.000003014 0.000027588 17 1 0.000044596 0.000000409 -0.000019490 18 8 0.000205623 0.000006404 -0.000128386 19 8 0.000278289 0.000009693 -0.000117471 20 6 -0.000521046 -0.000056811 0.000294662 21 1 -0.000095963 -0.000019199 0.000028174 22 6 0.000128217 0.000049150 -0.000112644 23 1 0.000036134 0.000017627 -0.000052549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981033 RMS 0.000225296 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 = 0.000000659 at pt 13 Maximum DWI gradient std dev = 0.180864407 at pt 27 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 = 0.26484 NET REACTION COORDINATE UP TO THIS POINT = 12.20528 # 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 -1.708351 1.428963 0.578414 2 6 0 -1.661417 -1.430138 0.549975 3 1 0 -1.622082 -2.517328 0.548822 4 1 0 -1.720778 2.516359 0.609735 5 6 0 -2.465267 -0.777906 -0.549836 6 1 0 -2.160978 -1.205270 -1.514672 7 1 0 -3.515296 -1.084361 -0.428609 8 6 0 -2.369874 0.776006 -0.612035 9 1 0 -1.814610 1.080089 -1.511702 10 1 0 -3.373059 1.202984 -0.743724 11 6 0 1.403892 -0.663219 -1.352614 12 6 0 2.671696 -0.000817 0.346619 13 6 0 1.406482 0.666977 -1.352273 14 1 0 0.979095 -1.388282 -2.027039 15 1 0 2.533515 -0.001064 1.431284 16 1 0 3.745634 -0.002736 0.088067 17 1 0 0.987068 1.394098 -2.027929 18 8 0 2.044135 -1.150531 -0.221358 19 8 0 2.048043 1.151288 -0.220217 20 6 0 -1.092107 0.732492 1.542692 21 1 0 -0.607370 1.250107 2.366239 22 6 0 -1.046119 -0.732946 1.514279 23 1 0 -0.497099 -1.249598 2.296966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859627 0.000000 3 H 3.947344 1.087902 0.000000 4 H 1.087918 3.947395 5.035022 0.000000 5 C 2.591552 1.510353 2.223420 3.570861 0.000000 6 H 3.394859 2.136093 2.503979 4.307830 1.098244 7 H 3.255141 2.124631 2.567688 4.154953 1.100532 8 C 1.510342 2.592151 3.571110 2.223258 1.558079 9 H 2.121695 3.251956 4.150209 2.563624 2.191047 10 H 2.137842 3.396572 4.310141 2.507357 2.187602 11 C 4.218074 3.688376 4.026127 4.870738 3.953226 12 C 4.613330 4.567294 4.980988 5.069441 5.272180 13 C 3.743042 4.174738 4.788127 4.129097 4.209754 14 H 4.684828 3.689857 3.830917 5.430295 3.797145 15 H 4.556949 4.518452 4.937541 5.011124 5.432875 16 H 5.660049 5.611330 5.945405 6.041493 6.291510 17 H 3.749603 4.651490 5.361582 3.943243 4.338315 18 O 4.623265 3.795293 3.987789 5.320843 4.536679 19 O 3.850378 4.584435 5.245949 4.093439 4.919391 20 C 1.339649 2.446747 3.439474 2.108984 2.923276 21 H 2.107241 3.404929 4.304208 2.434825 4.008505 22 C 2.447089 1.339608 2.108995 3.439672 2.505309 23 H 3.405179 2.107181 2.434899 4.304250 3.492916 6 7 8 9 10 6 H 0.000000 7 H 1.740209 0.000000 8 C 2.187201 2.192396 0.000000 9 H 2.311460 2.958085 1.100085 0.000000 10 H 2.804138 2.313325 1.098195 1.741740 0.000000 11 C 3.609484 5.022902 4.106231 3.663766 5.164564 12 C 5.316940 6.328816 5.190366 4.974802 6.259157 13 C 4.032178 5.305114 3.849767 3.251386 4.847851 14 H 3.186859 4.779842 4.231072 3.763404 5.225208 15 H 5.671598 6.420346 5.368632 5.360619 6.408432 16 H 6.237221 7.359210 6.204516 5.886262 7.267836 17 H 4.114649 5.382551 3.695383 2.866093 4.549332 18 O 4.399844 5.563686 4.831940 4.640104 5.929409 19 O 4.994481 5.999358 4.451107 4.073462 5.446566 20 C 3.774239 3.613700 2.505479 3.157872 3.263710 21 H 4.848097 4.660145 3.493037 4.065066 4.162106 22 C 3.261985 3.161509 2.924119 3.610296 3.776381 23 H 4.159212 4.070083 4.009070 4.655022 4.850990 11 12 13 14 15 11 C 0.000000 12 C 2.221147 0.000000 13 C 1.330198 2.221024 0.000000 14 H 1.077505 3.228654 2.205007 0.000000 15 H 3.076456 1.093431 3.076470 4.037399 0.000000 16 H 2.827642 1.104625 2.827494 3.747953 1.809272 17 H 2.205073 3.228348 1.077555 2.782391 4.037836 18 O 1.388209 1.427681 2.233586 2.109815 2.071712 19 O 2.233762 1.427443 1.388420 3.294947 2.071485 20 C 4.069498 4.016783 3.824665 4.640101 3.700764 21 H 4.640674 4.049192 4.268837 5.364593 3.507810 22 C 3.771802 3.965047 4.023948 4.131814 3.654630 23 H 4.156566 3.924865 4.540245 4.571148 3.390112 16 17 18 19 20 16 H 0.000000 17 H 3.746768 0.000000 18 O 2.075639 3.294879 0.000000 19 O 2.075723 2.110082 2.301824 0.000000 20 C 5.104923 4.184498 4.061239 3.625435 0.000000 21 H 5.070338 4.676716 4.414658 3.708198 1.086796 22 C 5.052543 4.604933 3.568822 4.016548 1.466435 23 H 4.943145 5.281722 3.579056 4.310245 2.202645 21 22 23 21 H 0.000000 22 C 2.202461 0.000000 23 H 2.503095 1.086716 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): 1.7511045 0.7120612 0.6921501 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.4988408772 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.76D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000090 -0.000021 0.000168 Rot= 1.000000 0.000073 0.000015 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.543904402 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008735. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.31D-02 2.76D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.41D-05 1.28D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.64D-07 8.32D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.97D-10 2.20D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.79D-13 5.56D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.44D-16 2.05D-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 -0.000675797 0.000002122 0.000200096 2 6 0.000123958 -0.000024214 -0.000292082 3 1 0.000055204 0.000021422 -0.000044677 4 1 -0.000095538 -0.000023755 0.000049339 5 6 -0.001180199 -0.000012719 0.000487924 6 1 -0.000381271 0.000083781 0.000345508 7 1 0.000252027 0.000244688 0.000209452 8 6 0.000581452 -0.000019209 -0.000655691 9 1 0.000040731 -0.000251711 0.000342633 10 1 0.000438115 -0.000085830 -0.000184842 11 6 0.000328134 0.000032463 -0.000184237 12 6 0.000048754 -0.000010928 0.000053249 13 6 0.000382440 0.000032010 -0.000187629 14 1 0.000032389 0.000004451 -0.000019528 15 1 -0.000016317 -0.000000470 -0.000002641 16 1 0.000004055 -0.000004215 0.000026574 17 1 0.000046608 0.000001937 -0.000020519 18 8 0.000183286 0.000009469 -0.000122343 19 8 0.000286406 0.000013473 -0.000112504 20 6 -0.000618261 -0.000070293 0.000337805 21 1 -0.000117527 -0.000023269 0.000036069 22 6 0.000227131 0.000058306 -0.000190764 23 1 0.000054220 0.000022491 -0.000071193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180199 RMS 0.000268273 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 = 0.000000583 at pt 15 Maximum DWI gradient std dev = 0.156029264 at pt 12 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 = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 12.47056 # 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 -1.717275 1.428633 0.582338 2 6 0 -1.658534 -1.430143 0.546688 3 1 0 -1.612420 -2.517015 0.540803 4 1 0 -1.736978 2.515761 0.617804 5 6 0 -2.479662 -0.776379 -0.539469 6 1 0 -2.209403 -1.216262 -1.508595 7 1 0 -3.531270 -1.063674 -0.386019 8 6 0 -2.359446 0.773987 -0.617843 9 1 0 -1.774511 1.058529 -1.505316 10 1 0 -3.352312 1.213182 -0.781735 11 6 0 1.408193 -0.662740 -1.355055 12 6 0 2.672299 -0.000989 0.347339 13 6 0 1.411602 0.667449 -1.354758 14 1 0 0.984105 -1.387545 -2.030193 15 1 0 2.530864 -0.001185 1.431593 16 1 0 3.746994 -0.003519 0.092038 17 1 0 0.994430 1.394796 -2.031565 18 8 0 2.045828 -1.150430 -0.222543 19 8 0 2.050932 1.151451 -0.221302 20 6 0 -1.101104 0.732104 1.546892 21 1 0 -0.625144 1.249215 2.375892 22 6 0 -1.042844 -0.732745 1.510848 23 1 0 -0.485103 -1.248686 2.287831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859602 0.000000 3 H 3.947260 1.087866 0.000000 4 H 1.087885 3.947325 5.034906 0.000000 5 C 2.588776 1.510428 2.224614 3.567779 0.000000 6 H 3.407296 2.138549 2.499676 4.321199 1.098064 7 H 3.231081 2.124001 2.579377 4.127893 1.100893 8 C 1.510424 2.589517 3.568081 2.224425 1.556994 9 H 2.120979 3.227639 4.122789 2.575378 2.190202 10 H 2.140201 3.408924 4.323275 2.502944 2.185993 11 C 4.230354 3.689221 4.019542 4.887448 3.974105 12 C 4.622490 4.564903 4.972588 5.084182 5.284918 13 C 3.757874 4.176257 4.783165 4.149797 4.229807 14 H 4.696130 3.691296 3.824613 5.445363 3.820139 15 H 4.562050 4.513982 4.928459 5.021130 5.439796 16 H 5.670070 5.609073 5.936528 6.057818 6.306137 17 H 3.766561 4.654663 5.358639 3.966902 4.360008 18 O 4.632531 3.793712 3.979073 5.334488 4.551968 19 O 3.862907 4.584166 5.240095 4.112627 4.933968 20 C 1.339845 2.446722 3.439539 2.109259 2.920418 21 H 2.107552 3.404827 4.304272 2.435403 4.005196 22 C 2.447150 1.339793 2.109271 3.439788 2.504026 23 H 3.405142 2.107475 2.435489 4.304329 3.492129 6 7 8 9 10 6 H 0.000000 7 H 1.740917 0.000000 8 C 2.185645 2.191783 0.000000 9 H 2.315991 2.973680 1.100327 0.000000 10 H 2.781504 2.317906 1.097969 1.742683 0.000000 11 C 3.662918 5.049562 4.099119 3.621457 5.148805 12 C 5.362127 6.336512 5.181759 4.932446 6.248597 13 C 4.084570 5.326089 3.843851 3.213553 4.829188 14 H 3.240354 4.816307 4.224486 3.724075 5.208353 15 H 5.708875 6.417326 5.358751 5.318334 6.401974 16 H 6.285813 7.370590 6.196536 5.845212 7.255618 17 H 4.166014 5.406835 3.692222 2.838494 4.526503 18 O 4.445813 5.580167 4.823492 4.595649 5.919398 19 O 5.041195 6.007902 4.444227 4.036253 5.432582 20 C 3.789520 3.587014 2.504248 3.142611 3.274428 21 H 4.865974 4.628518 3.492291 4.052305 4.172452 22 C 3.272872 3.146408 2.921474 3.583468 3.791598 23 H 4.169787 4.057443 4.005910 4.623178 4.868668 11 12 13 14 15 11 C 0.000000 12 C 2.221266 0.000000 13 C 1.330194 2.221103 0.000000 14 H 1.077499 3.228807 2.204987 0.000000 15 H 3.076273 1.093440 3.076292 4.037130 0.000000 16 H 2.828187 1.104606 2.827981 3.748727 1.809250 17 H 2.205067 3.228412 1.077559 2.782361 4.037680 18 O 1.388165 1.427742 2.233571 2.109757 2.071760 19 O 2.233786 1.427434 1.388424 3.294952 2.071465 20 C 4.082090 4.026776 3.838937 4.651509 3.707047 21 H 4.659399 4.068313 4.290050 5.381057 3.523576 22 C 3.771722 3.961251 4.024493 4.132343 3.648678 23 H 4.147111 3.910428 4.531834 4.563243 3.374235 16 17 18 19 20 16 H 0.000000 17 H 3.747210 0.000000 18 O 2.075653 3.294871 0.000000 19 O 2.075757 2.110086 2.301887 0.000000 20 C 5.114860 4.199497 4.071610 3.638364 0.000000 21 H 5.089295 4.697860 4.432184 3.730463 1.086823 22 C 5.048499 4.607126 3.566371 4.015220 1.466449 23 H 4.927738 5.275813 3.566125 4.299754 2.202720 21 22 23 21 H 0.000000 22 C 2.202485 0.000000 23 H 2.503374 1.086726 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): 1.7518992 0.7104411 0.6907486 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.3185010258 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.97D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000055 -0.000023 0.000173 Rot= 1.000000 0.000072 0.000003 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.544140978 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008735. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D-02 2.68D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.28D-05 1.27D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.57D-07 8.47D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.94D-10 2.11D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.76D-13 5.37D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.43D-16 1.94D-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 -0.000757655 -0.000005977 0.000214738 2 6 0.000178146 -0.000022810 -0.000358148 3 1 0.000068309 0.000024467 -0.000057533 4 1 -0.000112231 -0.000026995 0.000054922 5 6 -0.001348590 0.000024764 0.000626964 6 1 -0.000430543 0.000088260 0.000370197 7 1 0.000261275 0.000271308 0.000239877 8 6 0.000750538 -0.000073361 -0.000732011 9 1 0.000073933 -0.000280253 0.000359630 10 1 0.000469217 -0.000086428 -0.000209343 11 6 0.000330400 0.000040548 -0.000187191 12 6 0.000045930 -0.000014394 0.000056076 13 6 0.000401897 0.000041802 -0.000191669 14 1 0.000033172 0.000005924 -0.000020531 15 1 -0.000016597 -0.000000562 -0.000000949 16 1 0.000005174 -0.000005600 0.000026344 17 1 0.000049609 0.000003267 -0.000021485 18 8 0.000161415 0.000014137 -0.000118387 19 8 0.000299997 0.000017364 -0.000108281 20 6 -0.000709265 -0.000082246 0.000369235 21 1 -0.000136582 -0.000026777 0.000043261 22 6 0.000311681 0.000066641 -0.000267547 23 1 0.000070771 0.000026918 -0.000088172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348590 RMS 0.000306693 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 = 0.000000528 at pt 23 Maximum DWI gradient std dev = 0.128832411 at pt 17 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 = 0.26539 NET REACTION COORDINATE UP TO THIS POINT = 12.73596 # 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 -1.725918 1.428225 0.585892 2 6 0 -1.655522 -1.430114 0.543089 3 1 0 -1.602458 -2.516585 0.532228 4 1 0 -1.753155 2.515006 0.625512 5 6 0 -2.493815 -0.774469 -0.528870 6 1 0 -2.258083 -1.226125 -1.501367 7 1 0 -3.545888 -1.041723 -0.343285 8 6 0 -2.348595 0.771524 -0.623517 9 1 0 -1.734597 1.035554 -1.497900 10 1 0 -3.330159 1.222313 -0.819394 11 6 0 1.412006 -0.662216 -1.357234 12 6 0 2.672798 -0.001167 0.348001 13 6 0 1.416300 0.667971 -1.356982 14 1 0 0.988563 -1.386740 -2.033066 15 1 0 2.528540 -0.001296 1.431890 16 1 0 3.748140 -0.004366 0.095512 17 1 0 1.001301 1.395560 -2.034869 18 8 0 2.047132 -1.150295 -0.223535 19 8 0 2.053555 1.151626 -0.222207 20 6 0 -1.109913 0.731616 1.550819 21 1 0 -0.642908 1.248063 2.385343 22 6 0 -1.039152 -0.732480 1.506962 23 1 0 -0.472359 -1.247562 2.277957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859525 0.000000 3 H 3.947106 1.087821 0.000000 4 H 1.087844 3.947188 5.034711 0.000000 5 C 2.585385 1.510529 2.226076 3.563961 0.000000 6 H 3.418395 2.141143 2.496125 4.332970 1.097868 7 H 3.205667 2.123674 2.592038 4.099119 1.101238 8 C 1.510514 2.586219 3.564285 2.225837 1.555680 9 H 2.120485 3.201782 4.093479 2.588050 2.188975 10 H 2.142619 3.419961 4.334880 2.499150 2.184265 11 C 4.241727 3.689258 4.011950 4.903495 3.994274 12 C 4.631248 4.562270 4.963777 5.098745 5.297244 13 C 3.771774 4.177119 4.777385 4.169804 4.249165 14 H 4.706525 3.691834 3.817154 5.459732 3.842452 15 H 4.567237 4.509752 4.919473 5.031394 5.446689 16 H 5.679622 5.606482 5.927129 6.073909 6.320198 17 H 3.782483 4.657146 5.354850 3.989713 4.380969 18 O 4.641104 3.791525 3.969563 5.347662 4.566692 19 O 3.874784 4.583483 5.233677 4.131401 4.947975 20 C 1.340078 2.446688 3.439613 2.109605 2.916947 21 H 2.107936 3.404690 4.304340 2.436144 4.001141 22 C 2.447174 1.340020 2.109609 3.439901 2.502482 23 H 3.405045 2.107835 2.436209 4.304408 3.491186 6 7 8 9 10 6 H 0.000000 7 H 1.741724 0.000000 8 C 2.183899 2.190868 0.000000 9 H 2.321473 2.988141 1.100569 0.000000 10 H 2.758493 2.323591 1.097745 1.743865 0.000000 11 C 3.715954 5.074725 4.090974 3.578173 5.131164 12 C 5.406873 6.342925 5.172552 4.889507 6.236602 13 C 4.136367 5.345460 3.837073 3.175394 4.808863 14 H 3.293814 4.851355 4.216818 3.683682 5.189558 15 H 5.745952 6.413456 5.348682 5.275706 6.394517 16 H 6.333832 7.380481 6.187825 5.803516 7.241830 17 H 4.216804 5.429432 3.688243 2.811242 4.502103 18 O 4.491490 5.595356 4.814124 4.550101 5.907586 19 O 5.087255 6.014915 4.436717 3.998871 5.417195 20 C 3.803535 3.558979 2.502731 3.126867 3.284537 21 H 4.882306 4.595196 3.491375 4.039372 4.182382 22 C 3.283218 3.130937 2.918151 3.555107 3.805503 23 H 4.180020 4.044732 4.001940 4.589441 4.884760 11 12 13 14 15 11 C 0.000000 12 C 2.221354 0.000000 13 C 1.330194 2.221149 0.000000 14 H 1.077491 3.228923 2.204969 0.000000 15 H 3.076146 1.093446 3.076166 4.036942 0.000000 16 H 2.828561 1.104590 2.828295 3.749275 1.809237 17 H 2.205064 3.228439 1.077562 2.782330 4.037583 18 O 1.388121 1.427798 2.233550 2.109710 2.071807 19 O 2.233807 1.427421 1.388427 3.294953 2.071443 20 C 4.093851 4.036415 3.852416 4.662109 3.713441 21 H 4.677469 4.087205 4.310666 5.396871 3.539499 22 C 3.770508 3.956841 4.024013 4.131765 3.642622 23 H 4.136191 3.894900 4.522066 4.553964 3.357739 16 17 18 19 20 16 H 0.000000 17 H 3.747458 0.000000 18 O 2.075661 3.294855 0.000000 19 O 2.075784 2.110091 2.301931 0.000000 20 C 5.124477 4.213692 4.081281 3.650693 0.000000 21 H 5.108151 4.718416 4.449121 3.752270 1.086850 22 C 5.043858 4.608315 3.562912 4.013069 1.466461 23 H 4.911335 5.268609 3.551727 4.288026 2.202805 21 22 23 21 H 0.000000 22 C 2.202524 0.000000 23 H 2.503750 1.086738 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): 1.7532222 0.7090388 0.6895339 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.1936400706 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000026 -0.000024 0.000182 Rot= 1.000000 0.000068 -0.000005 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.544412893 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008735. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-02 2.59D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.17D-05 1.24D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.51D-07 8.60D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.93D-10 1.98D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.75D-13 5.17D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.44D-16 1.80D-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 -0.000825539 -0.000015848 0.000221560 2 6 0.000206664 -0.000018034 -0.000414123 3 1 0.000077922 0.000027143 -0.000069659 4 1 -0.000126942 -0.000029837 0.000058781 5 6 -0.001487856 0.000075644 0.000761805 6 1 -0.000457961 0.000087134 0.000391039 7 1 0.000263464 0.000292212 0.000263080 8 6 0.000902930 -0.000134186 -0.000783686 9 1 0.000085278 -0.000299967 0.000371057 10 1 0.000492533 -0.000087191 -0.000226944 11 6 0.000343647 0.000048693 -0.000193707 12 6 0.000043858 -0.000017965 0.000060826 13 6 0.000427975 0.000050940 -0.000199562 14 1 0.000034229 0.000006765 -0.000021641 15 1 -0.000016966 -0.000000716 0.000000124 16 1 0.000005705 -0.000006965 0.000026627 17 1 0.000053606 0.000004441 -0.000022881 18 8 0.000142936 0.000018418 -0.000113931 19 8 0.000315371 0.000020316 -0.000103174 20 6 -0.000792167 -0.000095023 0.000391330 21 1 -0.000153277 -0.000030343 0.000049598 22 6 0.000379398 0.000073507 -0.000342498 23 1 0.000085196 0.000030861 -0.000104020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001487856 RMS 0.000340457 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 = 0.000000633 at pt 31 Maximum DWI gradient std dev = 0.112646867 at pt 70 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 = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 13.00139 # 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 -1.734408 1.427745 0.589113 2 6 0 -1.652613 -1.430020 0.539302 3 1 0 -1.592393 -2.516001 0.523138 4 1 0 -1.769504 2.514092 0.632930 5 6 0 -2.507800 -0.772171 -0.518015 6 1 0 -2.306588 -1.234938 -1.492817 7 1 0 -3.559223 -1.018667 -0.300745 8 6 0 -2.337560 0.768654 -0.628979 9 1 0 -1.695644 1.011499 -1.489613 10 1 0 -3.306987 1.230322 -0.856220 11 6 0 1.415657 -0.661659 -1.359312 12 6 0 2.673237 -0.001375 0.348665 13 6 0 1.420901 0.668530 -1.359104 14 1 0 0.992854 -1.385880 -2.035857 15 1 0 2.526374 -0.001422 1.432205 16 1 0 3.749166 -0.005310 0.098759 17 1 0 1.008105 1.396380 -2.038056 18 8 0 2.048195 -1.150148 -0.224399 19 8 0 2.056075 1.151796 -0.222993 20 6 0 -1.118743 0.731034 1.554557 21 1 0 -0.660963 1.246650 2.394727 22 6 0 -1.035200 -0.732139 1.502687 23 1 0 -0.458962 -1.246200 2.267356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859368 0.000000 3 H 3.946853 1.087769 0.000000 4 H 1.087797 3.946954 5.034407 0.000000 5 C 2.581375 1.510639 2.227759 3.559394 0.000000 6 H 3.428075 2.143653 2.493045 4.343096 1.097669 7 H 3.179108 2.123688 2.605611 4.068812 1.101570 8 C 1.510609 2.582286 3.559719 2.227477 1.554168 9 H 2.120345 3.174802 4.062645 2.601620 2.187483 10 H 2.144987 3.429556 4.344812 2.495894 2.182444 11 C 4.252632 3.689092 4.003819 4.919317 4.014163 12 C 4.639777 4.559644 4.954734 5.113348 5.309276 13 C 3.785225 4.177840 4.771164 4.189628 4.268225 14 H 4.716451 3.692139 3.809085 5.473832 3.864590 15 H 4.572481 4.505785 4.910575 5.041946 5.453469 16 H 5.688908 5.603846 5.917425 6.090028 6.333885 17 H 3.797944 4.659478 5.350610 4.012301 4.401673 18 O 4.649238 3.789136 3.959577 5.360643 4.581066 19 O 3.886313 4.582710 5.226927 4.150122 4.961617 20 C 1.340348 2.446613 3.439681 2.110019 2.912845 21 H 2.108393 3.404487 4.304410 2.437048 3.996313 22 C 2.447163 1.340279 2.110010 3.440013 2.500678 23 H 3.404884 2.108260 2.437079 4.304493 3.490090 6 7 8 9 10 6 H 0.000000 7 H 1.742672 0.000000 8 C 2.182099 2.189684 0.000000 9 H 2.328034 3.001318 1.100782 0.000000 10 H 2.735609 2.330263 1.097526 1.745134 0.000000 11 C 3.768498 5.098770 4.082379 3.535058 5.112344 12 C 5.450816 6.348242 5.163024 4.846886 6.223496 13 C 4.187510 5.363618 3.830031 3.138075 4.787633 14 H 3.347237 4.885373 4.208679 3.643328 5.169593 15 H 5.782286 6.408775 5.338478 5.233399 6.386093 16 H 6.381007 7.389116 6.178742 5.762186 7.226898 17 H 4.267119 5.450797 3.684157 2.785531 4.477089 18 O 4.536542 5.609479 4.804200 4.504422 5.894388 19 O 5.132424 6.020675 4.428956 3.962248 5.400887 20 C 3.816086 3.529808 2.500952 3.111021 3.293865 21 H 4.896872 4.560388 3.490309 4.026656 4.191702 22 C 3.292762 3.115310 2.914193 3.525666 3.817946 23 H 4.189600 4.032187 3.997189 4.554273 4.899095 11 12 13 14 15 11 C 0.000000 12 C 2.221412 0.000000 13 C 1.330199 2.221168 0.000000 14 H 1.077484 3.229007 2.204954 0.000000 15 H 3.076065 1.093448 3.076087 4.036814 0.000000 16 H 2.828786 1.104577 2.828469 3.749642 1.809231 17 H 2.205066 3.228439 1.077564 2.782303 4.037537 18 O 1.388076 1.427851 2.233526 2.109667 2.071851 19 O 2.233825 1.427405 1.388430 3.294953 2.071418 20 C 4.105291 4.045950 3.865633 4.672391 3.719991 21 H 4.695402 4.106193 4.331238 5.412522 3.555734 22 C 3.768648 3.951998 4.022953 4.130578 3.636443 23 H 4.124149 3.878355 4.511239 4.543668 3.340536 16 17 18 19 20 16 H 0.000000 17 H 3.747549 0.000000 18 O 2.075665 3.294836 0.000000 19 O 2.075807 2.110099 2.301958 0.000000 20 C 5.134012 4.227652 4.090602 3.662812 0.000000 21 H 5.127193 4.738963 4.465870 3.774089 1.086879 22 C 5.038794 4.608964 3.558775 4.010382 1.466474 23 H 4.893972 5.260426 3.536086 4.275235 2.202918 21 22 23 21 H 0.000000 22 C 2.202588 0.000000 23 H 2.504262 1.086751 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): 1.7550056 0.7077385 0.6884060 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.1050547643 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.05D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000008 -0.000025 0.000196 Rot= 1.000000 0.000063 -0.000008 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.544710691 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008735. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.25D-02 2.49D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.07D-05 1.22D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.47D-07 8.58D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.94D-10 2.02D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.76D-13 4.93D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.46D-16 1.67D-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 -0.000867143 -0.000026389 0.000216603 2 6 0.000209733 -0.000011018 -0.000447434 3 1 0.000083168 0.000030333 -0.000079256 4 1 -0.000138280 -0.000033175 0.000059765 5 6 -0.001574128 0.000122841 0.000869937 6 1 -0.000466604 0.000088307 0.000401482 7 1 0.000265292 0.000304675 0.000273574 8 6 0.000994945 -0.000193579 -0.000797666 9 1 0.000087973 -0.000311467 0.000373544 10 1 0.000500500 -0.000088864 -0.000231290 11 6 0.000364137 0.000055812 -0.000203063 12 6 0.000042353 -0.000021159 0.000067196 13 6 0.000460038 0.000058267 -0.000210833 14 1 0.000034693 0.000007719 -0.000022377 15 1 -0.000017448 -0.000000785 0.000000882 16 1 0.000005927 -0.000008194 0.000027312 17 1 0.000058218 0.000005465 -0.000024604 18 8 0.000128554 0.000022045 -0.000108044 19 8 0.000331327 0.000022246 -0.000098648 20 6 -0.000857877 -0.000106018 0.000401093 21 1 -0.000166894 -0.000034175 0.000052953 22 6 0.000426073 0.000081601 -0.000403188 23 1 0.000095442 0.000035510 -0.000117939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001574128 RMS 0.000362956 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 = 0.000000634 at pt 12 Maximum DWI gradient std dev = 0.102817060 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 = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 13.26683 # 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 -1.742852 1.427181 0.592032 2 6 0 -1.649928 -1.429858 0.535425 3 1 0 -1.582337 -2.515249 0.513614 4 1 0 -1.786176 2.512999 0.640075 5 6 0 -2.521663 -0.769545 -0.506899 6 1 0 -2.354694 -1.242738 -1.482948 7 1 0 -3.571324 -0.994730 -0.258585 8 6 0 -2.326550 0.765380 -0.634170 9 1 0 -1.657988 0.986502 -1.480496 10 1 0 -3.283119 1.237200 -0.891987 11 6 0 1.419354 -0.661063 -1.361392 12 6 0 2.673644 -0.001604 0.349367 13 6 0 1.425640 0.669130 -1.361247 14 1 0 0.997137 -1.384954 -2.038646 15 1 0 2.524239 -0.001542 1.432560 16 1 0 3.750137 -0.006359 0.101971 17 1 0 1.015154 1.397262 -2.041299 18 8 0 2.049112 -1.149981 -0.225176 19 8 0 2.058614 1.151970 -0.223721 20 6 0 -1.127721 0.730367 1.558155 21 1 0 -0.679468 1.244990 2.404091 22 6 0 -1.031088 -0.731701 1.498084 23 1 0 -0.444998 -1.244551 2.256069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859110 0.000000 3 H 3.946476 1.087713 0.000000 4 H 1.087744 3.946598 5.033967 0.000000 5 C 2.576781 1.510752 2.229633 3.554094 0.000000 6 H 3.436330 2.146052 2.490398 4.351552 1.097480 7 H 3.151589 2.124041 2.619988 4.037141 1.101888 8 C 1.510714 2.577758 3.554404 2.229322 1.552502 9 H 2.120560 3.146871 4.030442 2.615998 2.185756 10 H 2.147285 3.437734 4.353073 2.493134 2.180627 11 C 4.263353 3.689099 3.995473 4.935176 4.034048 12 C 4.648199 4.557171 4.945580 5.128132 5.321103 13 C 3.798589 4.178783 4.764798 4.209620 4.287294 14 H 4.726109 3.692534 3.800695 5.487842 3.886763 15 H 4.577751 4.502067 4.901750 5.052785 5.460078 16 H 5.698081 5.601333 5.907559 6.106348 6.347334 17 H 3.813387 4.662057 5.346240 4.035106 4.422500 18 O 4.657101 3.786785 3.949328 5.373595 4.595224 19 O 3.897735 4.582076 5.220027 4.169047 4.975072 20 C 1.340645 2.446477 3.439733 2.110501 2.908136 21 H 2.108918 3.404191 4.304471 2.438114 3.990726 22 C 2.447102 1.340559 2.110474 3.440119 2.498639 23 H 3.404643 2.108746 2.438106 4.304576 3.488861 6 7 8 9 10 6 H 0.000000 7 H 1.743778 0.000000 8 C 2.180311 2.188267 0.000000 9 H 2.335576 3.013171 1.100971 0.000000 10 H 2.713172 2.337899 1.097319 1.746494 0.000000 11 C 3.820544 5.121951 4.073744 3.492663 5.092838 12 C 5.493812 6.352600 5.153402 4.804976 6.209559 13 C 4.238039 5.380886 3.823196 3.102210 4.766058 14 H 3.400557 4.918508 4.200402 3.603473 5.148893 15 H 5.817623 6.403303 5.328198 5.191643 6.376787 16 H 6.427251 7.396666 6.169571 5.721695 7.211178 17 H 4.317086 5.471332 3.680525 2.762048 4.452155 18 O 4.580840 5.622679 4.793986 4.459033 5.880132 19 O 5.176637 6.025424 4.421265 3.926830 5.384046 20 C 3.827129 3.499671 2.498941 3.095188 3.302396 21 H 4.909607 4.524270 3.489116 4.014266 4.200380 22 C 3.301461 3.099656 2.909635 3.495306 3.828923 23 H 4.198474 4.019926 3.991683 4.517838 4.911647 11 12 13 14 15 11 C 0.000000 12 C 2.221447 0.000000 13 C 1.330208 2.221170 0.000000 14 H 1.077477 3.229077 2.204937 0.000000 15 H 3.076021 1.093448 3.076049 4.036724 0.000000 16 H 2.828890 1.104565 2.828530 3.749903 1.809230 17 H 2.205075 3.228421 1.077565 2.782276 4.037535 18 O 1.388028 1.427904 2.233504 2.109629 2.071895 19 O 2.233840 1.427384 1.388437 3.294946 2.071391 20 C 4.116725 4.055531 3.878957 4.682582 3.726698 21 H 4.713486 4.125439 4.352109 5.428215 3.572318 22 C 3.766465 3.946851 4.021642 4.129030 3.630121 23 H 4.111240 3.860876 4.499603 4.532553 3.322591 16 17 18 19 20 16 H 0.000000 17 H 3.747519 0.000000 18 O 2.075664 3.294817 0.000000 19 O 2.075826 2.110111 2.301971 0.000000 20 C 5.143611 4.241784 4.099786 3.674991 0.000000 21 H 5.146555 4.759876 4.482642 3.796200 1.086911 22 C 5.033425 4.609427 3.554183 4.007379 1.466489 23 H 4.875697 5.251532 3.519390 4.261542 2.203065 21 22 23 21 H 0.000000 22 C 2.202679 0.000000 23 H 2.504935 1.086765 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): 1.7571957 0.7064606 0.6872956 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.0389161902 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.08D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000004 -0.000026 0.000211 Rot= 1.000000 0.000062 -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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.545022763 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008735. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.24D-02 2.38D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.98D-05 1.21D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.45D-07 8.16D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.97D-10 1.97D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.78D-13 4.79D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.48D-16 1.52D-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 -0.000880726 -0.000036935 0.000201163 2 6 0.000190627 -0.000004505 -0.000456485 3 1 0.000083755 0.000033749 -0.000085363 4 1 -0.000145193 -0.000036707 0.000057923 5 6 -0.001609089 0.000158262 0.000937825 6 1 -0.000462461 0.000094217 0.000405622 7 1 0.000269147 0.000307937 0.000269581 8 6 0.001023391 -0.000243004 -0.000780512 9 1 0.000084360 -0.000316035 0.000372871 10 1 0.000496279 -0.000092622 -0.000221978 11 6 0.000385297 0.000061733 -0.000212890 12 6 0.000041202 -0.000023941 0.000074222 13 6 0.000495103 0.000063958 -0.000222469 14 1 0.000036007 0.000008975 -0.000023182 15 1 -0.000018100 -0.000000685 0.000001394 16 1 0.000005945 -0.000009388 0.000028306 17 1 0.000062899 0.000006103 -0.000026308 18 8 0.000116331 0.000025453 -0.000101275 19 8 0.000349385 0.000023748 -0.000096866 20 6 -0.000897470 -0.000114334 0.000398141 21 1 -0.000175616 -0.000037711 0.000053069 22 6 0.000448535 0.000091301 -0.000444293 23 1 0.000100392 0.000040431 -0.000128497 ------------------------------------------------------------------- Cartesian Forces: Max 0.001609089 RMS 0.000373115 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 = 0.000000609 at pt 12 Maximum DWI gradient std dev = 0.097210959 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 = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 13.53228 # 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 -1.751276 1.426524 0.594679 2 6 0 -1.647586 -1.429635 0.531532 3 1 0 -1.572472 -2.514333 0.503772 4 1 0 -1.803166 2.511713 0.646921 5 6 0 -2.535472 -0.766641 -0.495532 6 1 0 -2.402375 -1.249534 -1.471835 7 1 0 -3.582277 -0.970070 -0.216918 8 6 0 -2.315706 0.761719 -0.639041 9 1 0 -1.621711 0.960616 -1.470507 10 1 0 -3.258758 1.243018 -0.926585 11 6 0 1.423226 -0.660417 -1.363538 12 6 0 2.674036 -0.001852 0.350135 13 6 0 1.430676 0.669782 -1.363487 14 1 0 1.001572 -1.383941 -2.041523 15 1 0 2.522041 -0.001639 1.432965 16 1 0 3.751096 -0.007534 0.105290 17 1 0 1.022665 1.398214 -2.044709 18 8 0 2.049936 -1.149788 -0.225891 19 8 0 2.061271 1.152159 -0.224436 20 6 0 -1.136865 0.729615 1.561628 21 1 0 -0.698386 1.243081 2.413409 22 6 0 -1.026922 -0.731162 1.493205 23 1 0 -0.430628 -1.242605 2.244169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858737 0.000000 3 H 3.945958 1.087651 0.000000 4 H 1.087685 3.946105 5.033374 0.000000 5 C 2.571672 1.510881 2.231682 3.548109 0.000000 6 H 3.443210 2.148401 2.488268 4.358344 1.097301 7 H 3.123286 2.124713 2.635044 4.004282 1.102184 8 C 1.510831 2.572675 3.548371 2.231339 1.550735 9 H 2.121050 3.118033 3.996933 2.631032 2.183794 10 H 2.149517 3.444569 4.359722 2.490835 2.178918 11 C 4.274038 3.689563 3.987237 4.951158 4.054134 12 C 4.656549 4.554985 4.936497 5.143096 5.332826 13 C 3.812072 4.180233 4.758587 4.229916 4.306621 14 H 4.735657 3.693337 3.792363 5.501855 3.909197 15 H 4.582970 4.498616 4.893063 5.063815 5.466513 16 H 5.707199 5.599091 5.897729 6.122891 6.360673 17 H 3.829089 4.665189 5.342052 4.058334 4.443747 18 O 4.664755 3.784663 3.939065 5.386538 4.609281 19 O 3.909187 4.581786 5.213208 4.188260 4.988519 20 C 1.340960 2.446281 3.439769 2.111047 2.902894 21 H 2.109504 3.403799 4.304521 2.439353 3.984445 22 C 2.446966 1.340859 2.110996 3.440202 2.496408 23 H 3.404288 2.109287 2.439279 4.304645 3.487531 6 7 8 9 10 6 H 0.000000 7 H 1.745018 0.000000 8 C 2.178577 2.186661 0.000000 9 H 2.343972 3.023716 1.101147 0.000000 10 H 2.691376 2.346498 1.097123 1.748006 0.000000 11 C 3.872210 5.144480 4.065339 3.451207 5.072965 12 C 5.535904 6.356135 5.143835 4.763877 6.194979 13 C 4.288099 5.397540 3.816890 3.068078 4.744500 14 H 3.453905 4.950974 4.192272 3.564354 5.127808 15 H 5.851921 6.397083 5.317868 5.150414 6.366655 16 H 6.472642 7.403286 6.160508 5.682209 7.194908 17 H 4.366881 5.491364 3.677737 2.741153 4.427739 18 O 4.624435 5.635087 4.783658 4.414053 5.865043 19 O 5.219987 6.029390 4.413872 3.892780 5.366933 20 C 3.836723 3.468746 2.496726 3.079331 3.310169 21 H 4.920552 4.487035 3.487819 4.002140 4.208452 22 C 3.309387 3.084061 2.904502 3.464026 3.838472 23 H 4.206723 4.008006 3.985440 4.480143 4.922431 11 12 13 14 15 11 C 0.000000 12 C 2.221466 0.000000 13 C 1.330220 2.221157 0.000000 14 H 1.077470 3.229139 2.204913 0.000000 15 H 3.076006 1.093446 3.076041 4.036664 0.000000 16 H 2.828903 1.104554 2.828500 3.750092 1.809235 17 H 2.205086 3.228388 1.077566 2.782237 4.037565 18 O 1.387981 1.427958 2.233482 2.109601 2.071939 19 O 2.233851 1.427360 1.388443 3.294931 2.071362 20 C 4.128299 4.065185 3.892575 4.692838 3.733481 21 H 4.731794 4.144900 4.373388 5.444036 3.589116 22 C 3.764202 3.941522 4.020339 4.127374 3.623669 23 H 4.097715 3.842626 4.487411 4.520877 3.303983 16 17 18 19 20 16 H 0.000000 17 H 3.747393 0.000000 18 O 2.075661 3.294799 0.000000 19 O 2.075841 2.110127 2.301975 0.000000 20 C 5.153297 4.256320 4.108902 3.687362 0.000000 21 H 5.166173 4.781307 4.499445 3.818665 1.086942 22 C 5.027863 4.609977 3.549310 4.004263 1.466505 23 H 4.856647 5.242181 3.501858 4.247171 2.203244 21 22 23 21 H 0.000000 22 C 2.202804 0.000000 23 H 2.505787 1.086779 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): 1.7597490 0.7051508 0.6861548 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.9852644569 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.12D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000012 -0.000027 0.000227 Rot= 1.000000 0.000062 -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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.545337732 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: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008735. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.23D-02 2.28D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.92D-05 1.20D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.46D-07 6.59D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.02D-10 1.67D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.82D-13 4.84D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.50D-16 1.51D-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 -0.000866995 -0.000047010 0.000177807 2 6 0.000148793 0.000000987 -0.000444703 3 1 0.000079672 0.000036737 -0.000087990 4 1 -0.000147051 -0.000039821 0.000053810 5 6 -0.001601258 0.000184857 0.000966746 6 1 -0.000441885 0.000099233 0.000408102 7 1 0.000273771 0.000302541 0.000253380 8 6 0.001003039 -0.000280535 -0.000739897 9 1 0.000061671 -0.000310726 0.000368910 10 1 0.000483832 -0.000097699 -0.000202357 11 6 0.000405986 0.000067704 -0.000222566 12 6 0.000040045 -0.000026740 0.000081558 13 6 0.000530837 0.000068602 -0.000232866 14 1 0.000038824 0.000009708 -0.000024585 15 1 -0.000018934 -0.000000481 0.000001738 16 1 0.000005825 -0.000010595 0.000029574 17 1 0.000067517 0.000006463 -0.000027785 18 8 0.000105195 0.000028652 -0.000094318 19 8 0.000369634 0.000025148 -0.000097543 20 6 -0.000906896 -0.000120638 0.000383894 21 1 -0.000178384 -0.000040653 0.000050468 22 6 0.000446731 0.000099600 -0.000466163 23 1 0.000100029 0.000044666 -0.000135216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601258 RMS 0.000372185 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 = 0.000000615 at pt 16 Maximum DWI gradient std dev = 0.095177873 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 = 0.26545 NET REACTION COORDINATE UP TO THIS POINT = 13.79773 # 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 -1.759693 1.425763 0.597062 2 6 0 -1.645727 -1.429350 0.527711 3 1 0 -1.562981 -2.513248 0.493689 4 1 0 -1.820468 2.510220 0.653450 5 6 0 -2.549332 -0.763492 -0.483887 6 1 0 -2.449583 -1.255451 -1.459441 7 1 0 -3.592215 -0.944819 -0.175793 8 6 0 -2.305210 0.757701 -0.643550 9 1 0 -1.587238 0.934041 -1.459797 10 1 0 -3.234218 1.247827 -0.959746 11 6 0 1.427434 -0.659701 -1.365842 12 6 0 2.674426 -0.002140 0.351006 13 6 0 1.436213 0.670503 -1.365906 14 1 0 1.006439 -1.382817 -2.044659 15 1 0 2.519668 -0.001723 1.433441 16 1 0 3.752082 -0.008889 0.108876 17 1 0 1.030926 1.399263 -2.048404 18 8 0 2.050706 -1.149567 -0.226573 19 8 0 2.064163 1.152364 -0.225174 20 6 0 -1.146197 0.728773 1.564986 21 1 0 -0.717714 1.240916 2.422669 22 6 0 -1.022782 -0.730521 1.488084 23 1 0 -0.415933 -1.240360 2.231668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858228 0.000000 3 H 3.945274 1.087584 0.000000 4 H 1.087622 3.945448 5.032599 0.000000 5 C 2.566090 1.511026 2.233873 3.541465 0.000000 6 H 3.448777 2.150628 2.486530 4.363528 1.097124 7 H 3.094366 2.125677 2.650654 3.970394 1.102454 8 C 1.510964 2.567092 3.541655 2.233497 1.548908 9 H 2.121839 3.088564 3.962385 2.646611 2.181661 10 H 2.151636 3.450088 4.364766 2.488921 2.177364 11 C 4.284849 3.690829 3.979456 4.967374 4.074713 12 C 4.664854 4.553227 4.927641 5.158246 5.344563 13 C 3.825896 4.182526 4.752845 4.250686 4.326531 14 H 4.745345 3.695029 3.784575 5.516061 3.932313 15 H 4.588048 4.495440 4.884559 5.074941 5.472769 16 H 5.716311 5.597274 5.888106 6.139689 6.374058 17 H 3.845354 4.669250 5.338383 4.082241 4.465811 18 O 4.672242 3.782967 3.929013 5.399488 4.623378 19 O 3.920803 4.582070 5.206692 4.207863 5.002177 20 C 1.341286 2.446010 3.439780 2.111656 2.897158 21 H 2.110149 3.403292 4.304555 2.440765 3.977505 22 C 2.446736 1.341170 2.111575 3.440250 2.494015 23 H 3.403797 2.109876 2.440601 4.304688 3.486120 6 7 8 9 10 6 H 0.000000 7 H 1.746383 0.000000 8 C 2.176994 2.184892 0.000000 9 H 2.353193 3.032938 1.101290 0.000000 10 H 2.670533 2.355937 1.096931 1.749587 0.000000 11 C 3.923638 5.166661 4.057507 3.411318 5.053174 12 C 5.577094 6.359006 5.134518 4.724111 6.180013 13 C 4.337910 5.413938 3.811516 3.036367 4.723473 14 H 3.507533 4.983184 4.184727 3.526621 5.106906 15 H 5.885071 6.390163 5.307548 5.110104 6.355779 16 H 6.517222 7.409163 6.151796 5.644306 7.178417 17 H 4.416823 5.511336 3.676278 2.723540 4.404493 18 O 4.667310 5.646863 4.773421 4.370001 5.849399 19 O 5.262593 6.032845 4.407064 3.860659 5.349911 20 C 3.844883 3.437183 2.494349 3.063652 3.317156 21 H 4.929706 4.448843 3.486451 3.990462 4.215872 22 C 3.316507 3.068614 2.898843 3.432110 3.846580 23 H 4.214291 3.996496 3.978504 4.441496 4.931422 11 12 13 14 15 11 C 0.000000 12 C 2.221474 0.000000 13 C 1.330233 2.221128 0.000000 14 H 1.077463 3.229189 2.204888 0.000000 15 H 3.076019 1.093441 3.076054 4.036640 0.000000 16 H 2.828841 1.104543 2.828393 3.750193 1.809245 17 H 2.205095 3.228342 1.077568 2.782190 4.037618 18 O 1.387938 1.428010 2.233459 2.109583 2.071984 19 O 2.233859 1.427335 1.388445 3.294912 2.071329 20 C 4.140192 4.074940 3.906708 4.703423 3.740253 21 H 4.750455 4.164563 4.395234 5.460192 3.606018 22 C 3.762109 3.936094 4.019302 4.125955 3.617055 23 H 4.083778 3.823663 4.474861 4.508925 3.284683 16 17 18 19 20 16 H 0.000000 17 H 3.747191 0.000000 18 O 2.075657 3.294778 0.000000 19 O 2.075854 2.110144 2.301971 0.000000 20 C 5.163094 4.271534 4.118013 3.700069 0.000000 21 H 5.186012 4.803469 4.516309 3.841582 1.086972 22 C 5.022181 4.610905 3.544288 4.001217 1.466521 23 H 4.836850 5.232593 3.483604 4.232266 2.203460 21 22 23 21 H 0.000000 22 C 2.202971 0.000000 23 H 2.506848 1.086793 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): 1.7626257 0.7037474 0.6849279 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.9329372195 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.15D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000014 -0.000029 0.000244 Rot= 1.000000 0.000062 -0.000009 0.000042 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.545643817 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: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008735. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-02 2.25D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.86D-05 1.18D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.50D-07 8.02D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.09D-10 1.96D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.86D-13 5.02D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.52D-16 1.51D-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 -0.000823738 -0.000055497 0.000146870 2 6 0.000086960 0.000005469 -0.000409367 3 1 0.000070925 0.000039256 -0.000086572 4 1 -0.000143025 -0.000042432 0.000047316 5 6 -0.001546322 0.000197480 0.000955167 6 1 -0.000407397 0.000103045 0.000404801 7 1 0.000277806 0.000286207 0.000224291 8 6 0.000921022 -0.000303793 -0.000670948 9 1 0.000029079 -0.000293211 0.000355375 10 1 0.000457485 -0.000102161 -0.000172308 11 6 0.000428495 0.000073524 -0.000232183 12 6 0.000038562 -0.000029807 0.000089437 13 6 0.000565789 0.000073167 -0.000242547 14 1 0.000041910 0.000009856 -0.000026273 15 1 -0.000019941 -0.000000272 0.000001911 16 1 0.000005518 -0.000011734 0.000031132 17 1 0.000071992 0.000006789 -0.000028938 18 8 0.000095711 0.000031694 -0.000088190 19 8 0.000390647 0.000026425 -0.000098627 20 6 -0.000882122 -0.000123495 0.000356760 21 1 -0.000174266 -0.000042698 0.000044580 22 6 0.000421111 0.000104012 -0.000463961 23 1 0.000093801 0.000048178 -0.000137725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001546322 RMS 0.000358733 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 = 0.000000590 at pt 24 Maximum DWI gradient std dev = 0.095704378 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 = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 14.06317 # 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 -1.768142 1.424883 0.599191 2 6 0 -1.644505 -1.429012 0.524069 3 1 0 -1.554080 -2.512000 0.483486 4 1 0 -1.838063 2.508505 0.659617 5 6 0 -2.563361 -0.760159 -0.471927 6 1 0 -2.496297 -1.260624 -1.445752 7 1 0 -3.601295 -0.919217 -0.135275 8 6 0 -2.295344 0.753346 -0.647621 9 1 0 -1.555081 0.907038 -1.448540 10 1 0 -3.209975 1.251644 -0.991126 11 6 0 1.432199 -0.658880 -1.368420 12 6 0 2.674826 -0.002486 0.352033 13 6 0 1.442521 0.671326 -1.368612 14 1 0 1.012042 -1.381537 -2.048235 15 1 0 2.516979 -0.001803 1.434015 16 1 0 3.753141 -0.010489 0.112937 17 1 0 1.040316 1.400460 -2.052538 18 8 0 2.051467 -1.149311 -0.227254 19 8 0 2.067437 1.152593 -0.225969 20 6 0 -1.155726 0.727844 1.568219 21 1 0 -0.737363 1.238514 2.431793 22 6 0 -1.018759 -0.729783 1.482767 23 1 0 -0.401022 -1.237813 2.218603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857559 0.000000 3 H 3.944396 1.087514 0.000000 4 H 1.087556 3.944601 5.031614 0.000000 5 C 2.560093 1.511181 2.236159 3.534206 0.000000 6 H 3.453107 2.152695 2.485090 4.367172 1.096950 7 H 3.065077 2.126887 2.666629 3.935749 1.102696 8 C 1.511107 2.561081 3.534312 2.235746 1.547062 9 H 2.122913 3.058809 3.927155 2.662536 2.179438 10 H 2.153602 3.454334 4.368236 2.487327 2.176012 11 C 4.296014 3.693335 3.972590 4.983962 4.096151 12 C 4.673161 4.552054 4.919206 5.173572 5.356453 13 C 3.840371 4.186095 4.747994 4.272139 4.347446 14 H 4.755447 3.698141 3.777901 5.530641 3.956560 15 H 4.592888 4.492535 4.876280 5.086033 5.478829 16 H 5.725495 5.596054 5.878899 6.156764 6.387665 17 H 3.862603 4.674728 5.335696 4.107142 4.489220 18 O 4.679626 3.781922 3.919444 5.412449 4.637666 19 O 3.932772 4.583204 5.200765 4.227966 5.016314 20 C 1.341616 2.445646 3.439756 2.112321 2.890983 21 H 2.110846 3.402648 4.304566 2.442341 3.969956 22 C 2.446398 1.341485 2.112210 3.440253 2.491494 23 H 3.403155 2.110510 2.442074 4.304699 3.484654 6 7 8 9 10 6 H 0.000000 7 H 1.747835 0.000000 8 C 2.175655 2.182996 0.000000 9 H 2.363188 3.040865 1.101400 0.000000 10 H 2.650945 2.366062 1.096743 1.751186 0.000000 11 C 3.975067 5.188880 4.050742 3.373776 5.034107 12 C 5.617425 6.361412 5.125737 4.686301 6.165047 13 C 4.387787 5.430564 3.807649 3.007918 4.703720 14 H 3.561748 5.015579 4.178307 3.491036 5.086900 15 H 5.916978 6.382600 5.297349 5.071173 6.344323 16 H 6.561084 7.414520 6.143782 5.608680 7.162186 17 H 4.467348 5.531849 3.676844 2.710050 4.383346 18 O 4.709489 5.658190 4.763568 4.327506 5.833597 19 O 5.304636 6.036153 4.401255 3.831138 5.333513 20 C 3.851644 3.405218 2.491853 3.048349 3.323335 21 H 4.937094 4.409960 3.485037 3.979388 4.222601 22 C 3.322820 3.053430 2.892731 3.399910 3.853262 23 H 4.221160 3.985472 3.970946 4.402293 4.938621 11 12 13 14 15 11 C 0.000000 12 C 2.221472 0.000000 13 C 1.330246 2.221085 0.000000 14 H 1.077457 3.229229 2.204869 0.000000 15 H 3.076059 1.093435 3.076083 4.036653 0.000000 16 H 2.828710 1.104533 2.828219 3.750208 1.809260 17 H 2.205101 3.228288 1.077571 2.782144 4.037689 18 O 1.387903 1.428061 2.233435 2.109574 2.072026 19 O 2.233866 1.427310 1.388442 3.294894 2.071296 20 C 4.152615 4.084803 3.921615 4.714599 3.746886 21 H 4.769562 4.184318 4.417769 5.476836 3.622801 22 C 3.760517 3.930661 4.018877 4.125156 3.610232 23 H 4.069717 3.804071 4.462239 4.497033 3.264663 16 17 18 19 20 16 H 0.000000 17 H 3.746929 0.000000 18 O 2.075653 3.294756 0.000000 19 O 2.075864 2.110159 2.301959 0.000000 20 C 5.173002 4.287762 4.127169 3.713261 0.000000 21 H 5.205932 4.826552 4.533190 3.864970 1.087001 22 C 5.016458 4.612604 3.539275 3.998466 1.466539 23 H 4.816349 5.223082 3.464787 4.217021 2.203721 21 22 23 21 H 0.000000 22 C 2.203186 0.000000 23 H 2.508142 1.086807 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): 1.7657760 0.7021723 0.6835433 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.8676928099 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.19D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000007 -0.000031 0.000262 Rot= 1.000000 0.000063 -0.000010 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.545929350 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: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008735. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-02 2.24D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.83D-05 1.22D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.55D-07 8.39D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.18D-10 2.10D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.90D-13 5.19D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.53D-16 1.56D-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 -0.000754412 -0.000061202 0.000112753 2 6 0.000012369 0.000007056 -0.000350999 3 1 0.000057868 0.000040859 -0.000080630 4 1 -0.000132882 -0.000044084 0.000038833 5 6 -0.001447318 0.000188870 0.000901000 6 1 -0.000360899 0.000107817 0.000393538 7 1 0.000279457 0.000258448 0.000183232 8 6 0.000776147 -0.000308655 -0.000577329 9 1 -0.000006241 -0.000264002 0.000332847 10 1 0.000415370 -0.000104597 -0.000133663 11 6 0.000451146 0.000078876 -0.000241011 12 6 0.000036540 -0.000032759 0.000097801 13 6 0.000598582 0.000078045 -0.000251998 14 1 0.000044912 0.000010158 -0.000027747 15 1 -0.000021124 -0.000000107 0.000001797 16 1 0.000004885 -0.000012758 0.000033006 17 1 0.000076080 0.000006897 -0.000029508 18 8 0.000088795 0.000034598 -0.000083780 19 8 0.000411154 0.000027470 -0.000099499 20 6 -0.000820690 -0.000121089 0.000316064 21 1 -0.000162176 -0.000043107 0.000035581 22 6 0.000371038 0.000102695 -0.000434993 23 1 0.000081400 0.000050573 -0.000135293 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447318 RMS 0.000333387 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 = 0.000000549 at pt 32 Maximum DWI gradient std dev = 0.098921517 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 = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 14.32859 # 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 -1.776700 1.423873 0.601102 2 6 0 -1.644129 -1.428650 0.520745 3 1 0 -1.546101 -2.510628 0.473385 4 1 0 -1.855892 2.506567 0.665370 5 6 0 -2.577688 -0.756745 -0.459646 6 1 0 -2.542382 -1.265118 -1.430843 7 1 0 -3.609729 -0.893679 -0.095593 8 6 0 -2.286503 0.748686 -0.651133 9 1 0 -1.525795 0.879944 -1.436864 10 1 0 -3.186673 1.254486 -1.020319 11 6 0 1.437803 -0.657902 -1.371421 12 6 0 2.675245 -0.002910 0.353290 13 6 0 1.449969 0.672303 -1.371760 14 1 0 1.018742 -1.380030 -2.052466 15 1 0 2.513763 -0.001883 1.434729 16 1 0 3.754324 -0.012426 0.117766 17 1 0 1.051357 1.401878 -2.057326 18 8 0 2.052272 -1.149001 -0.227980 19 8 0 2.071297 1.152862 -0.226872 20 6 0 -1.165423 0.726835 1.571296 21 1 0 -0.757080 1.235918 2.440617 22 6 0 -1.015008 -0.728962 1.477334 23 1 0 -0.386129 -1.234989 2.205087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.856733 0.000000 3 H 3.943321 1.087441 0.000000 4 H 1.087487 3.943564 5.030415 0.000000 5 C 2.553794 1.511342 2.238487 3.526450 0.000000 6 H 3.456262 2.154599 2.483939 4.369324 1.096775 7 H 3.035857 2.128298 2.682689 3.900857 1.102903 8 C 1.511248 2.554748 3.526452 2.238024 1.545243 9 H 2.124175 3.029166 3.891715 2.678480 2.177197 10 H 2.155394 3.457390 4.370207 2.486007 2.174918 11 C 4.307860 3.697655 3.967314 5.001081 4.118892 12 C 4.681552 4.551677 4.911500 5.189034 5.368653 13 C 3.855961 4.191542 4.744686 4.294548 4.369914 14 H 4.766318 3.703331 3.773141 5.545790 3.982444 15 H 4.597367 4.489888 4.868313 5.096874 5.484646 16 H 5.734875 5.595658 5.870433 6.174118 6.401702 17 H 3.881447 4.682305 5.334696 4.133462 4.514665 18 O 4.687012 3.781821 3.910783 5.425403 4.652317 19 O 3.945385 4.585578 5.195872 4.248697 5.031286 20 C 1.341938 2.445186 3.439693 2.113030 2.884481 21 H 2.111579 3.401865 4.304551 2.444062 3.961923 22 C 2.445947 1.341797 2.112890 3.440207 2.488901 23 H 3.402352 2.111179 2.443682 4.304669 3.483166 6 7 8 9 10 6 H 0.000000 7 H 1.749311 0.000000 8 C 2.174587 2.181035 0.000000 9 H 2.373769 3.047545 1.101490 0.000000 10 H 2.632878 2.376701 1.096558 1.752801 0.000000 11 C 4.026676 5.211613 4.045709 3.339486 5.016601 12 C 5.656849 6.363636 5.117881 4.651109 6.150604 13 C 4.438013 5.448068 3.806095 2.983709 4.686246 14 H 3.616797 5.048627 4.173704 3.458484 5.068680 15 H 5.947425 6.374507 5.287412 5.034053 6.332511 16 H 6.604237 7.419664 6.136945 5.576097 7.146870 17 H 4.518884 5.553711 3.680400 2.701684 4.365548 18 O 4.750917 5.669301 4.754497 4.287258 5.818170 19 O 5.346233 6.039836 4.397019 3.804948 5.318471 20 C 3.857038 3.373310 2.489275 3.033536 3.328715 21 H 4.942741 4.370943 3.483597 3.968942 4.228634 22 C 3.328337 3.038718 2.886263 3.367794 3.858558 23 H 4.227331 3.975075 3.962875 4.362979 4.944065 11 12 13 14 15 11 C 0.000000 12 C 2.221464 0.000000 13 C 1.330261 2.221039 0.000000 14 H 1.077453 3.229261 2.204856 0.000000 15 H 3.076121 1.093429 3.076128 4.036695 0.000000 16 H 2.828531 1.104525 2.828002 3.750155 1.809280 17 H 2.205107 3.228236 1.077576 2.782103 4.037774 18 O 1.387878 1.428109 2.233417 2.109575 2.072065 19 O 2.233869 1.427289 1.388435 3.294876 2.071263 20 C 4.165797 4.094728 3.937617 4.726638 3.753144 21 H 4.789122 4.203865 4.441052 5.494044 3.639008 22 C 3.759885 3.925378 4.019576 4.125471 3.603149 23 H 4.056004 3.784069 4.450040 4.485695 3.243975 16 17 18 19 20 16 H 0.000000 17 H 3.746640 0.000000 18 O 2.075651 3.294741 0.000000 19 O 2.075874 2.110176 2.301942 0.000000 20 C 5.182969 4.305426 4.136389 3.727098 0.000000 21 H 5.225588 4.850719 4.549913 3.888716 1.087026 22 C 5.010826 4.615643 3.534506 3.996356 1.466561 23 H 4.795302 5.214172 3.445723 4.201809 2.204029 21 22 23 21 H 0.000000 22 C 2.203450 0.000000 23 H 2.509673 1.086819 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): 1.7691182 0.7003236 0.6819064 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.7702024820 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.22D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000010 -0.000035 0.000279 Rot= 1.000000 0.000064 -0.000010 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.546183943 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008735. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-02 2.24D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.83D-05 1.25D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.61D-07 8.13D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.28D-10 2.09D-06. 52 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.96D-13 5.36D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.55D-16 1.65D-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 -0.000665464 -0.000062861 0.000082498 2 6 -0.000068169 0.000004728 -0.000273432 3 1 0.000041146 0.000040595 -0.000070005 4 1 -0.000117137 -0.000044049 0.000029449 5 6 -0.001307868 0.000158908 0.000805128 6 1 -0.000300698 0.000110903 0.000371548 7 1 0.000274908 0.000219991 0.000134369 8 6 0.000581235 -0.000291760 -0.000466961 9 1 -0.000044770 -0.000225009 0.000302578 10 1 0.000359677 -0.000103884 -0.000090893 11 6 0.000469790 0.000083162 -0.000247155 12 6 0.000033502 -0.000035128 0.000105878 13 6 0.000625935 0.000082714 -0.000259910 14 1 0.000048055 0.000010785 -0.000028818 15 1 -0.000022472 0.000000136 0.000001079 16 1 0.000003612 -0.000013562 0.000035216 17 1 0.000079502 0.000006708 -0.000029322 18 8 0.000084283 0.000037977 -0.000082506 19 8 0.000430359 0.000028648 -0.000101048 20 6 -0.000723101 -0.000112850 0.000264560 21 1 -0.000141814 -0.000041178 0.000024697 22 6 0.000296383 0.000093938 -0.000379675 23 1 0.000063106 0.000051088 -0.000127275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307868 RMS 0.000298361 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 = 0.000000495 at pt 32 Maximum DWI gradient std dev = 0.105266212 at pt 47 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 = 0.26535 NET REACTION COORDINATE UP TO THIS POINT = 14.59394 # 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 -1.785487 1.422727 0.602873 2 6 0 -1.644913 -1.428318 0.517960 3 1 0 -1.539595 -2.509216 0.463801 4 1 0 -1.873842 2.504425 0.670678 5 6 0 -2.592434 -0.753419 -0.447107 6 1 0 -2.587327 -1.269000 -1.414919 7 1 0 -3.617825 -0.868937 -0.057281 8 6 0 -2.279293 0.743785 -0.653892 9 1 0 -1.500286 0.853314 -1.424983 10 1 0 -3.165308 1.256348 -1.046682 11 6 0 1.444642 -0.656685 -1.375053 12 6 0 2.675686 -0.003443 0.354888 13 6 0 1.459092 0.673513 -1.375573 14 1 0 1.027063 -1.378180 -2.057677 15 1 0 2.509680 -0.001962 1.435636 16 1 0 3.755704 -0.014842 0.123826 17 1 0 1.064812 1.403629 -2.063078 18 8 0 2.053193 -1.148610 -0.228825 19 8 0 2.076052 1.153202 -0.227967 20 6 0 -1.175206 0.725766 1.574170 21 1 0 -0.776404 1.233207 2.448885 22 6 0 -1.011797 -0.728101 1.471940 23 1 0 -0.371715 -1.231968 2.191390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.855771 0.000000 3 H 3.942077 1.087366 0.000000 4 H 1.087417 3.942360 5.029027 0.000000 5 C 2.547397 1.511502 2.240769 3.518432 0.000000 6 H 3.458298 2.156281 2.483036 4.370070 1.096591 7 H 3.007489 2.129834 2.698348 3.866649 1.103057 8 C 1.511379 2.548276 3.518296 2.240252 1.543515 9 H 2.125505 3.000299 3.856897 2.693976 2.174999 10 H 2.156993 3.459355 4.370808 2.484936 2.174129 11 C 4.320866 3.704628 3.964709 5.018961 4.143480 12 C 4.690151 4.552410 4.905033 5.204548 5.381333 13 C 3.873353 4.199763 4.743963 4.318313 4.394662 14 H 4.778498 3.711587 3.771581 5.561815 4.010614 15 H 4.601271 4.487457 4.860804 5.107093 5.490080 16 H 5.744640 5.596420 5.863247 6.191732 6.416410 17 H 3.902803 4.693005 5.336517 4.161834 4.543091 18 O 4.694566 3.783108 3.903729 5.438324 4.667512 19 O 3.959094 4.589797 5.192759 4.270249 5.047573 20 C 1.342242 2.444644 3.439594 2.113768 2.877861 21 H 2.112327 3.400955 4.304503 2.445892 3.953658 22 C 2.445390 1.342094 2.113595 3.440111 2.486321 23 H 3.401402 2.111860 2.445377 4.304600 3.481704 6 7 8 9 10 6 H 0.000000 7 H 1.750759 0.000000 8 C 2.173788 2.179102 0.000000 9 H 2.384529 3.052987 1.101558 0.000000 10 H 2.616685 2.387576 1.096370 1.754379 0.000000 11 C 4.078394 5.235471 4.043400 3.309863 5.001916 12 C 5.695012 6.366101 5.111536 4.619601 6.137481 13 C 4.488699 5.467370 3.808055 2.965246 4.672573 14 H 3.672721 5.082903 4.171970 3.430358 5.053595 15 H 5.975829 6.366064 5.277928 4.999446 6.320659 16 H 6.646405 7.425040 6.132010 5.547786 7.133472 17 H 4.571781 5.578071 3.688392 2.699952 4.353007 18 O 4.791215 5.680501 4.746817 4.250377 5.803917 19 O 5.387302 6.044702 4.395232 3.783249 5.305920 20 C 3.861066 3.342319 2.486683 3.019414 3.333299 21 H 4.946662 4.332846 3.482160 3.959189 4.233956 22 C 3.332990 3.024853 2.879610 3.336414 3.862525 23 H 4.232703 3.965545 3.954501 4.324375 4.947826 11 12 13 14 15 11 C 0.000000 12 C 2.221461 0.000000 13 C 1.330277 2.221006 0.000000 14 H 1.077452 3.229292 2.204849 0.000000 15 H 3.076189 1.093423 3.076182 4.036751 0.000000 16 H 2.828357 1.104518 2.827801 3.750083 1.809305 17 H 2.205118 3.228208 1.077585 2.782070 4.037862 18 O 1.387862 1.428155 2.233410 2.109584 2.072103 19 O 2.233870 1.427273 1.388431 3.294861 2.071234 20 C 4.180035 4.104602 3.955154 4.739925 3.758613 21 H 4.809079 4.222682 4.465107 5.511890 3.653856 22 C 3.760925 3.920518 4.022206 4.127680 3.595747 23 H 4.043466 3.764128 4.439137 4.475771 3.222812 16 17 18 19 20 16 H 0.000000 17 H 3.746400 0.000000 18 O 2.075653 3.294739 0.000000 19 O 2.075889 2.110202 2.301925 0.000000 20 C 5.192868 4.325131 4.145676 3.741802 0.000000 21 H 5.244381 4.876160 4.566158 3.912601 1.087045 22 C 5.005519 4.620923 3.530381 3.995472 1.466589 23 H 4.774076 5.206773 3.427034 4.187349 2.204378 21 22 23 21 H 0.000000 22 C 2.203761 0.000000 23 H 2.511406 1.086828 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): 1.7724983 0.6980544 0.6798817 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.6112781952 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.26D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000039 -0.000041 0.000297 Rot= 1.000000 0.000061 -0.000007 0.000035 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.546399585 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008735. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.30D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-02 2.25D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.87D-05 1.27D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.68D-07 7.64D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.40D-10 2.03D-06. 52 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.03D-13 5.52D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.71D-16 2.11D-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 -0.000562877 -0.000059949 0.000060771 2 6 -0.000145689 -0.000000374 -0.000181897 3 1 0.000022152 0.000037472 -0.000054864 4 1 -0.000096712 -0.000041516 0.000020345 5 6 -0.001127233 0.000110827 0.000672502 6 1 -0.000232561 0.000107145 0.000333610 7 1 0.000257321 0.000172564 0.000083244 8 6 0.000352542 -0.000253324 -0.000344450 9 1 -0.000079188 -0.000178319 0.000261151 10 1 0.000290542 -0.000097982 -0.000048740 11 6 0.000480561 0.000085644 -0.000248470 12 6 0.000028868 -0.000036266 0.000112395 13 6 0.000641792 0.000086761 -0.000262641 14 1 0.000050627 0.000011297 -0.000029350 15 1 -0.000023954 0.000000638 -0.000000873 16 1 0.000001035 -0.000013988 0.000037743 17 1 0.000081985 0.000005688 -0.000027734 18 8 0.000082117 0.000041896 -0.000085127 19 8 0.000446415 0.000030236 -0.000104878 20 6 -0.000593954 -0.000098066 0.000206007 21 1 -0.000113893 -0.000036191 0.000013790 22 6 0.000200009 0.000077037 -0.000299775 23 1 0.000040096 0.000048768 -0.000112760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127233 RMS 0.000256362 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 = 0.000000405 at pt 31 Maximum DWI gradient std dev = 0.114105667 at pt 47 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 = 0.26519 NET REACTION COORDINATE UP TO THIS POINT = 14.85912 # 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 -1.794587 1.421446 0.604594 2 6 0 -1.647307 -1.428110 0.516061 3 1 0 -1.535456 -2.507936 0.455510 4 1 0 -1.891511 2.502144 0.675445 5 6 0 -2.607637 -0.750480 -0.434545 6 1 0 -2.630074 -1.272401 -1.398480 7 1 0 -3.626001 -0.846262 -0.021416 8 6 0 -2.274677 0.738789 -0.655607 9 1 0 -1.480156 0.828218 -1.413402 10 1 0 -3.147581 1.257182 -1.069006 11 6 0 1.453231 -0.655118 -1.379588 12 6 0 2.676136 -0.004114 0.356989 13 6 0 1.470581 0.675064 -1.380331 14 1 0 1.037685 -1.375831 -2.064280 15 1 0 2.504197 -0.002025 1.436808 16 1 0 3.757365 -0.017925 0.131816 17 1 0 1.081673 1.405864 -2.070188 18 8 0 2.054346 -1.148094 -0.229901 19 8 0 2.082150 1.153662 -0.229390 20 6 0 -1.184842 0.724682 1.576740 21 1 0 -0.794416 1.230561 2.456137 22 6 0 -1.009603 -0.727283 1.466912 23 1 0 -0.358725 -1.228954 2.178165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.854733 0.000000 3 H 3.940738 1.087290 0.000000 4 H 1.087347 3.941058 5.027529 0.000000 5 C 2.541283 1.511644 2.242860 3.510623 0.000000 6 H 3.459358 2.157671 2.482341 4.369649 1.096393 7 H 2.981353 2.131351 2.712747 3.834826 1.103138 8 C 1.511494 2.542017 3.510307 2.242306 1.541964 9 H 2.126757 2.973514 3.824371 2.708233 2.172939 10 H 2.158359 3.460355 4.370264 2.484100 2.173657 11 C 4.335598 3.715419 3.966456 5.037734 4.170474 12 C 4.699030 4.554693 4.900647 5.219784 5.394613 13 C 3.893370 4.211992 4.747427 4.343742 4.422505 14 H 4.792641 3.724255 3.775190 5.578976 4.041717 15 H 4.604171 4.485140 4.854002 5.115935 5.494815 16 H 5.754952 5.598817 5.858233 6.209354 6.432002 17 H 3.927795 4.708230 5.342879 4.192870 4.575605 18 O 4.702467 3.786437 3.899441 5.451025 4.683382 19 O 3.974459 4.596749 5.192636 4.292681 5.065763 20 C 1.342511 2.444060 3.439463 2.114495 2.871535 21 H 2.113052 3.399978 4.304417 2.447735 3.945672 22 C 2.444755 1.342364 2.114279 3.439969 2.483905 23 H 3.400359 2.112509 2.447045 4.304497 3.480344 6 7 8 9 10 6 H 0.000000 7 H 1.752076 0.000000 8 C 2.173259 2.177306 0.000000 9 H 2.394813 3.057148 1.101597 0.000000 10 H 2.602913 2.398084 1.096171 1.755826 0.000000 11 C 4.129742 5.261156 4.045297 3.287277 4.992076 12 C 5.731150 6.369406 5.107622 4.593672 6.126990 13 C 4.539639 5.489647 3.815265 2.954894 4.665105 14 H 3.729134 5.118955 4.174652 3.408958 5.043786 15 H 6.001121 6.357553 5.269216 4.968709 6.309303 16 H 6.686919 7.431266 6.130105 5.525874 7.123633 17 H 4.626161 5.606401 3.702853 2.707030 4.348685 18 O 4.829577 5.692180 4.741518 4.218908 5.792192 19 O 5.427486 6.051936 4.397240 3.768000 5.297713 20 C 3.863803 3.313793 2.484213 3.006474 3.337046 21 H 4.948992 4.297596 3.480798 3.950374 4.238482 22 C 3.336697 3.012443 2.873128 3.307146 3.865220 23 H 4.237134 3.957234 3.946283 4.288230 4.950021 11 12 13 14 15 11 C 0.000000 12 C 2.221486 0.000000 13 C 1.330296 2.221018 0.000000 14 H 1.077454 3.229345 2.204849 0.000000 15 H 3.076223 1.093424 3.076212 4.036783 0.000000 16 H 2.828319 1.104513 2.827755 3.750120 1.809333 17 H 2.205138 3.228240 1.077600 2.782049 4.037913 18 O 1.387856 1.428199 2.233422 2.109599 2.072138 19 O 2.233871 1.427272 1.388429 3.294854 2.071220 20 C 4.195611 4.114133 3.974670 4.754872 3.762538 21 H 4.829129 4.239761 4.489685 5.530284 3.665944 22 C 3.764747 3.916577 4.027987 4.132955 3.587994 23 H 4.033618 3.745303 4.431087 4.468766 3.201763 16 17 18 19 20 16 H 0.000000 17 H 3.746374 0.000000 18 O 2.075667 3.294761 0.000000 19 O 2.075917 2.110236 2.301924 0.000000 20 C 5.202373 4.347550 4.154946 3.757575 0.000000 21 H 5.261169 4.902862 4.581292 3.936064 1.087053 22 C 5.000965 4.629776 3.527611 3.996790 1.466620 23 H 4.753560 5.202453 3.410019 4.175051 2.204739 21 22 23 21 H 0.000000 22 C 2.204093 0.000000 23 H 2.513227 1.086829 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): 1.7756310 0.6951687 0.6772878 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.3479765044 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.29D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000091 -0.000052 0.000314 Rot= 1.000000 0.000055 -0.000001 0.000030 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.546572889 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008749. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.23D-02 2.28D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 8.96D-05 1.29D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.75D-07 7.02D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.53D-10 1.94D-06. 52 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.12D-13 5.68D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.78D-16 2.18D-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 -0.000453511 -0.000053666 0.000048693 2 6 -0.000208239 -0.000007208 -0.000085582 3 1 0.000003717 0.000029991 -0.000036660 4 1 -0.000073239 -0.000035210 0.000012675 5 6 -0.000915536 0.000054258 0.000520483 6 1 -0.000165044 0.000093113 0.000275525 7 1 0.000217602 0.000120670 0.000039632 8 6 0.000120419 -0.000201870 -0.000214596 9 1 -0.000096397 -0.000126868 0.000203044 10 1 0.000207078 -0.000082897 -0.000014878 11 6 0.000478424 0.000085410 -0.000241808 12 6 0.000022285 -0.000034897 0.000115606 13 6 0.000638987 0.000088116 -0.000255631 14 1 0.000051804 0.000011669 -0.000028286 15 1 -0.000025187 0.000001574 -0.000005401 16 1 -0.000004182 -0.000013832 0.000040557 17 1 0.000082910 0.000003329 -0.000023969 18 8 0.000082621 0.000046529 -0.000092517 19 8 0.000456081 0.000031537 -0.000110589 20 6 -0.000447746 -0.000076927 0.000144173 21 1 -0.000080786 -0.000027433 0.000005684 22 6 0.000091703 0.000052481 -0.000204964 23 1 0.000016236 0.000042132 -0.000091190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915536 RMS 0.000212558 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 = 0.000000287 at pt 15 Maximum DWI gradient std dev = 0.121053145 at pt 70 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 = 0.26481 NET REACTION COORDINATE UP TO THIS POINT = 15.12393 # 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 -1.803839 1.420075 0.606311 2 6 0 -1.651802 -1.428175 0.515524 3 1 0 -1.534882 -2.507085 0.449731 4 1 0 -1.907851 2.499897 0.679418 5 6 0 -2.623027 -0.748365 -0.422535 6 1 0 -2.668547 -1.275466 -1.382589 7 1 0 -3.634710 -0.827643 0.010016 8 6 0 -2.273904 0.734011 -0.655925 9 1 0 -1.467738 0.806560 -1.403171 10 1 0 -3.136012 1.256974 -1.085361 11 6 0 1.463958 -0.653101 -1.385223 12 6 0 2.676556 -0.004930 0.359746 13 6 0 1.484963 0.677049 -1.386229 14 1 0 1.051083 -1.372852 -2.072548 15 1 0 2.496688 -0.002025 1.438289 16 1 0 3.759363 -0.021813 0.142515 17 1 0 1.102683 1.408701 -2.078913 18 8 0 2.055893 -1.147408 -0.231353 19 8 0 2.090035 1.154307 -0.231305 20 6 0 -1.193802 0.723666 1.578823 21 1 0 -0.809524 1.228303 2.461630 22 6 0 -1.009108 -0.726670 1.462822 23 1 0 -0.348729 -1.226351 2.166660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.853749 0.000000 3 H 3.939472 1.087219 0.000000 4 H 1.087281 3.939819 5.026105 0.000000 5 C 2.536084 1.511745 2.244550 3.503853 0.000000 6 H 3.459680 2.158686 2.481829 4.368513 1.096180 7 H 2.959711 2.132628 2.724547 3.808237 1.103127 8 C 1.511583 2.536603 3.503332 2.243989 1.540713 9 H 2.127764 2.951155 3.797104 2.719976 2.171205 10 H 2.159407 3.460598 4.369012 2.483482 2.173448 11 C 4.352328 3.731158 3.974588 5.056998 4.199915 12 C 4.708012 4.559010 4.899498 5.233845 5.408349 13 C 3.916442 4.229412 4.756986 4.370453 4.453773 14 H 4.809086 3.742561 3.786237 5.597034 4.075734 15 H 4.605332 4.482786 4.848312 5.122056 5.498287 16 H 5.765705 5.603364 5.856619 6.226122 6.448415 17 H 3.957073 4.729287 5.355760 4.226394 4.612747 18 O 4.710751 3.792579 3.899520 5.462930 4.699795 19 O 3.991802 4.607419 5.197078 4.315451 5.086224 20 C 1.342725 2.443520 3.439322 2.115134 2.866181 21 H 2.113681 3.399064 4.304301 2.449398 3.938834 22 C 2.444120 1.342586 2.114869 3.439796 2.481889 23 H 3.399354 2.113051 2.448486 4.304379 3.479200 6 7 8 9 10 6 H 0.000000 7 H 1.753101 0.000000 8 C 2.172967 2.175784 0.000000 9 H 2.403581 3.059982 1.101610 0.000000 10 H 2.592320 2.407110 1.095964 1.756990 0.000000 11 C 4.179108 5.289005 4.053093 3.275023 4.989792 12 C 5.763690 6.374265 5.107316 4.576196 6.121004 13 C 4.589551 5.515855 3.829579 2.955589 4.666931 14 H 3.784333 5.156644 4.183447 3.397405 5.042052 15 H 6.021516 6.349461 5.261751 4.944126 6.299301 16 H 6.724255 7.439034 6.132624 5.513431 7.119632 17 H 4.681004 5.639836 3.725781 2.725117 4.356226 18 O 4.864368 5.704688 4.739952 4.196084 5.785003 19 O 5.465652 6.062926 4.404647 3.761907 5.296368 20 C 3.865406 3.290251 2.482101 2.995697 3.339832 21 H 4.950035 4.268372 3.479638 3.943070 4.241994 22 C 3.339353 3.002437 2.867470 3.282538 3.866756 23 H 4.240417 3.950665 3.939074 4.257771 4.950909 11 12 13 14 15 11 C 0.000000 12 C 2.221585 0.000000 13 C 1.330316 2.221130 0.000000 14 H 1.077462 3.229463 2.204854 0.000000 15 H 3.076142 1.093442 3.076138 4.036696 0.000000 16 H 2.828673 1.104511 2.828136 3.750546 1.809356 17 H 2.205165 3.228388 1.077620 2.782039 4.037834 18 O 1.387855 1.428243 2.233459 2.109613 2.072174 19 O 2.233880 1.427298 1.388429 3.294864 2.071235 20 C 4.212451 4.122702 3.996184 4.771521 3.763787 21 H 4.848369 4.253414 4.513820 5.548571 3.673142 22 C 3.772642 3.914308 4.038305 4.142557 3.579988 23 H 4.028688 3.729498 4.428135 4.466747 3.182121 16 17 18 19 20 16 H 0.000000 17 H 3.746873 0.000000 18 O 2.075705 3.294811 0.000000 19 O 2.075971 2.110268 2.301968 0.000000 20 C 5.210812 4.372888 4.163913 3.774334 0.000000 21 H 5.274069 4.930072 4.594211 3.957880 1.087049 22 C 4.997834 4.643636 3.527248 4.001603 1.466643 23 H 4.735451 5.203363 3.396897 4.167174 2.205055 21 22 23 21 H 0.000000 22 C 2.204398 0.000000 23 H 2.514889 1.086817 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): 1.7780645 0.6914983 0.6739657 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 600.9328445803 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.31D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000173 -0.000065 0.000328 Rot= 1.000000 0.000046 0.000009 0.000022 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.546707738 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008749. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.25D-02 2.33D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.11D-05 1.31D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.81D-07 6.39D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.65D-10 1.84D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.16D-13 5.53D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.77D-16 2.18D-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 -0.000349064 -0.000046485 0.000045126 2 6 -0.000243586 -0.000014139 0.000000227 3 1 -0.000010275 0.000017685 -0.000018387 4 1 -0.000050111 -0.000024252 0.000007607 5 6 -0.000695978 0.000007704 0.000380827 6 1 -0.000107555 0.000066396 0.000195917 7 1 0.000148775 0.000071735 0.000016533 8 6 -0.000070310 -0.000151949 -0.000088112 9 1 -0.000084359 -0.000077856 0.000128787 10 1 0.000114668 -0.000056144 0.000001451 11 6 0.000457348 0.000082824 -0.000224471 12 6 0.000015225 -0.000030252 0.000113887 13 6 0.000611516 0.000084889 -0.000236651 14 1 0.000050869 0.000011877 -0.000024668 15 1 -0.000025355 0.000003121 -0.000014351 16 1 -0.000014003 -0.000012819 0.000043238 17 1 0.000081767 -0.000000712 -0.000017418 18 8 0.000085567 0.000051729 -0.000102890 19 8 0.000455071 0.000031123 -0.000115357 20 6 -0.000311296 -0.000052240 0.000085685 21 1 -0.000048020 -0.000015637 0.000002828 22 6 -0.000009685 0.000023295 -0.000115979 23 1 -0.000001210 0.000030107 -0.000063827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695978 RMS 0.000173807 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 = 0.000000226 at pt 11 Maximum DWI gradient std dev = 0.112599630 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26424 NET REACTION COORDINATE UP TO THIS POINT = 15.38817 # 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 -1.812734 1.418715 0.607982 2 6 0 -1.658452 -1.428646 0.516639 3 1 0 -1.538538 -2.506961 0.447475 4 1 0 -1.921436 2.497938 0.682324 5 6 0 -2.637884 -0.747419 -0.411891 6 1 0 -2.700325 -1.278309 -1.368679 7 1 0 -3.644145 -0.814837 0.034901 8 6 0 -2.277529 0.729857 -0.654752 9 1 0 -1.464325 0.790222 -1.395465 10 1 0 -3.132343 1.255917 -1.094418 11 6 0 1.476471 -0.650654 -1.391760 12 6 0 2.676892 -0.005830 0.363123 13 6 0 1.501828 0.679432 -1.393065 14 1 0 1.066726 -1.369296 -2.082128 15 1 0 2.486987 -0.001880 1.439981 16 1 0 3.761616 -0.026398 0.156048 17 1 0 1.127222 1.412076 -2.088921 18 8 0 2.057926 -1.146545 -0.233256 19 8 0 2.099706 1.155167 -0.233785 20 6 0 -1.201433 0.722806 1.580255 21 1 0 -0.820223 1.226756 2.464774 22 6 0 -1.010769 -0.726445 1.460238 23 1 0 -0.343137 -1.224630 2.158238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.853001 0.000000 3 H 3.938512 1.087164 0.000000 4 H 1.087228 3.938867 5.025016 0.000000 5 C 2.532420 1.511795 2.245676 3.498992 0.000000 6 H 3.459616 2.159288 2.481482 4.367301 1.095986 7 H 2.944698 2.133498 2.732597 3.789639 1.103055 8 C 1.511640 2.532696 3.498286 2.245147 1.539865 9 H 2.128425 2.935507 3.778009 2.728086 2.170023 10 H 2.160101 3.460453 4.367711 2.483088 2.173405 11 C 4.370369 3.751666 3.989854 5.075552 4.230534 12 C 4.716569 4.565433 4.902307 5.245509 5.421941 13 C 3.941707 4.251862 4.773313 4.396924 4.487296 14 H 4.827110 3.766126 3.805335 5.614874 4.111029 15 H 4.604119 4.480277 4.844105 5.124190 5.499960 16 H 5.776329 5.610121 5.859159 6.240699 6.464984 17 H 3.989571 4.755904 5.375726 4.260659 4.653157 18 O 4.719136 3.801761 3.904956 5.473195 4.716126 19 O 4.010638 4.622010 5.206930 4.337266 5.108455 20 C 1.342868 2.443131 3.439218 2.115604 2.862446 21 H 2.114144 3.398385 4.304197 2.450653 3.934013 22 C 2.443603 1.342743 2.115294 3.439638 2.480485 23 H 3.398570 2.113415 2.449503 4.304284 3.478384 6 7 8 9 10 6 H 0.000000 7 H 1.753750 0.000000 8 C 2.172827 2.174705 0.000000 9 H 2.409820 3.061663 1.101635 0.000000 10 H 2.585374 2.413571 1.095788 1.757779 0.000000 11 C 4.223755 5.318179 4.067125 3.274815 4.996458 12 C 5.790751 6.381045 5.111124 4.569026 6.120755 13 C 4.635886 5.545536 3.851128 2.968222 4.679430 14 H 3.835097 5.194376 4.198558 3.397240 5.049703 15 H 6.035399 6.342392 5.255850 4.927478 6.291431 16 H 6.756386 7.448598 6.140080 5.512215 7.122827 17 H 4.733607 5.677650 3.756939 2.753852 4.376907 18 O 4.893619 5.718003 4.742859 4.184261 5.783798 19 O 5.500008 6.078235 4.417951 3.766298 5.303318 20 C 3.866180 3.274036 2.480582 2.988070 3.341631 21 H 4.950302 4.248167 3.478806 3.937876 4.244361 22 C 3.340946 2.995675 2.863333 3.265123 3.867441 23 H 4.242447 3.946283 3.933803 4.236212 4.951015 11 12 13 14 15 11 C 0.000000 12 C 2.221805 0.000000 13 C 1.330328 2.221386 0.000000 14 H 1.077472 3.229694 2.204860 0.000000 15 H 3.075842 1.093482 3.075853 4.036362 0.000000 16 H 2.829716 1.104504 2.829238 3.751698 1.809354 17 H 2.205190 3.228692 1.077642 2.782038 4.037497 18 O 1.387850 1.428291 2.233516 2.109602 2.072214 19 O 2.233901 1.427360 1.388421 3.294895 2.071288 20 C 4.229707 4.129615 4.018722 4.788996 3.761553 21 H 4.865421 4.262161 4.535902 5.565463 3.673878 22 C 3.784970 3.914306 4.053514 4.156633 3.572073 23 H 4.030248 3.718667 4.431828 4.470944 3.165535 16 17 18 19 20 16 H 0.000000 17 H 3.748216 0.000000 18 O 2.075775 3.294881 0.000000 19 O 2.076056 2.110274 2.302091 0.000000 20 C 5.217425 4.400066 4.172135 3.791464 0.000000 21 H 5.281463 4.956109 4.603874 3.976598 1.087042 22 C 4.996662 4.662704 3.530056 4.010640 1.466657 23 H 4.721601 5.210809 3.389755 4.165656 2.205275 21 22 23 21 H 0.000000 22 C 2.204630 0.000000 23 H 2.516121 1.086796 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): 1.7793941 0.6871193 0.6699768 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 600.3559044450 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.33D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000271 -0.000077 0.000329 Rot= 1.000000 0.000036 0.000023 0.000014 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.546814791 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008749. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-02 2.39D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.32D-05 1.32D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.88D-07 5.85D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.76D-10 1.77D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.25D-13 5.65D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.84D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000265000 -0.000040509 0.000044220 2 6 -0.000248781 -0.000019193 0.000057941 3 1 -0.000017415 0.000005270 -0.000004107 4 1 -0.000032100 -0.000012158 0.000004999 5 6 -0.000508184 -0.000015872 0.000279865 6 1 -0.000069193 0.000034173 0.000113260 7 1 0.000069593 0.000035738 0.000014801 8 6 -0.000180732 -0.000113888 0.000007774 9 1 -0.000053939 -0.000042385 0.000061133 10 1 0.000037876 -0.000027281 0.000002779 11 6 0.000417315 0.000078629 -0.000198613 12 6 0.000010196 -0.000022903 0.000106367 13 6 0.000561615 0.000077945 -0.000209363 14 1 0.000047348 0.000011580 -0.000019711 15 1 -0.000023585 0.000005045 -0.000026895 16 1 -0.000027517 -0.000011020 0.000044593 17 1 0.000077867 -0.000005087 -0.000009962 18 8 0.000088245 0.000056122 -0.000109725 19 8 0.000441150 0.000028760 -0.000114743 20 6 -0.000211781 -0.000031158 0.000042089 21 1 -0.000023917 -0.000005525 0.000002778 22 6 -0.000081248 -0.000002134 -0.000052767 23 1 -0.000007813 0.000015853 -0.000036714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561615 RMS 0.000145476 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 = 0.000000093 at pt 9 Maximum DWI gradient std dev = 0.078280441 at pt 92 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 = 0.26427 NET REACTION COORDINATE UP TO THIS POINT = 15.65244 # 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 -1.820876 1.417424 0.609541 2 6 0 -1.666639 -1.429514 0.519120 3 1 0 -1.545636 -2.507575 0.448417 4 1 0 -1.931912 2.496354 0.684216 5 6 0 -2.651733 -0.747509 -0.402854 6 1 0 -2.725473 -1.281025 -1.357230 7 1 0 -3.654123 -0.807280 0.053498 8 6 0 -2.284430 0.726416 -0.652516 9 1 0 -1.467932 0.778861 -1.390323 10 1 0 -3.135168 1.254404 -1.097494 11 6 0 1.489758 -0.647920 -1.398664 12 6 0 2.677134 -0.006704 0.366821 13 6 0 1.519933 0.682066 -1.400315 14 1 0 1.083223 -1.365385 -2.092162 15 1 0 2.475742 -0.001493 1.441644 16 1 0 3.763927 -0.031364 0.171488 17 1 0 1.153499 1.415759 -2.099435 18 8 0 2.060340 -1.145528 -0.235521 19 8 0 2.110612 1.156219 -0.236731 20 6 0 -1.207665 0.722080 1.581127 21 1 0 -0.826835 1.225885 2.465895 22 6 0 -1.014288 -0.726661 1.459150 23 1 0 -0.341697 -1.223909 2.153024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852547 0.000000 3 H 3.937935 1.087132 0.000000 4 H 1.087196 3.938282 5.024352 0.000000 5 C 2.530258 1.511813 2.246318 3.496071 0.000000 6 H 3.459496 2.159599 2.481290 4.366444 1.095860 7 H 2.935862 2.134027 2.737276 3.778599 1.103002 8 C 1.511676 2.530302 3.495220 2.245842 1.539382 9 H 2.128799 2.926154 3.766651 2.732905 2.169398 10 H 2.160535 3.460266 4.366800 2.482893 2.173452 11 C 4.388488 3.775132 4.010441 5.092413 4.260693 12 C 4.724315 4.573396 4.908442 5.254460 5.434890 13 C 3.967528 4.277527 4.794719 4.421781 4.521218 14 H 4.845309 3.792710 3.830149 5.631371 4.145532 15 H 4.600723 4.477679 4.841325 5.122534 5.499974 16 H 5.786269 5.618427 5.865132 6.252586 6.481006 17 H 4.023115 4.785978 5.400873 4.293735 4.694455 18 O 4.727229 3.813201 3.914844 5.481541 4.731813 19 O 4.030013 4.639499 5.221203 4.357305 5.131444 20 C 1.342949 2.442923 3.439175 2.115900 2.860282 21 H 2.114440 3.397991 4.304139 2.451462 3.931190 22 C 2.443260 1.342840 2.115553 3.439532 2.479662 23 H 3.398081 2.113619 2.450092 4.304247 3.477893 6 7 8 9 10 6 H 0.000000 7 H 1.754132 0.000000 8 C 2.172777 2.174105 0.000000 9 H 2.413635 3.062661 1.101716 0.000000 10 H 2.581417 2.417569 1.095688 1.758285 0.000000 11 C 4.262711 5.347305 4.085344 3.283855 5.009939 12 C 5.812436 6.389359 5.117972 4.570147 6.125151 13 C 4.677505 5.576968 3.877415 2.989449 4.699919 14 H 3.879872 5.230467 4.217737 3.405696 5.064335 15 H 6.043470 6.336520 5.251152 4.917474 6.285445 16 H 6.783137 7.459453 6.151085 5.519789 7.131692 17 H 4.782252 5.717538 3.793168 2.789333 4.407106 18 O 4.917377 5.731756 4.749220 4.181572 5.787571 19 O 5.530225 6.096862 4.435539 3.778777 5.316838 20 C 3.866538 3.264621 2.479638 2.983367 3.342702 21 H 4.950324 4.236387 3.478296 3.934622 4.245817 22 C 3.341777 2.991836 2.860739 3.254518 3.867710 23 H 4.243529 3.943825 3.930526 4.223127 4.950898 11 12 13 14 15 11 C 0.000000 12 C 2.222152 0.000000 13 C 1.330329 2.221777 0.000000 14 H 1.077481 3.230041 2.204863 0.000000 15 H 3.075285 1.093540 3.075314 4.035727 0.000000 16 H 2.831495 1.104483 2.831088 3.753651 1.809312 17 H 2.205204 3.229131 1.077658 2.782042 4.036852 18 O 1.387832 1.428346 2.233581 2.109552 2.072259 19 O 2.233935 1.427449 1.388399 3.294941 2.071366 20 C 4.246427 4.134892 4.041087 4.806114 3.756394 21 H 4.879811 4.266519 4.555287 5.580222 3.669136 22 C 3.800467 3.916391 4.072264 4.173648 3.564616 23 H 4.037385 3.712877 4.441242 4.480181 3.152511 16 17 18 19 20 16 H 0.000000 17 H 3.750412 0.000000 18 O 2.075868 3.294955 0.000000 19 O 2.076161 2.110236 2.302296 0.000000 20 C 5.222211 4.427507 4.179477 3.808418 0.000000 21 H 5.283945 4.979961 4.610534 3.992197 1.087043 22 C 4.997285 4.685381 3.535633 4.023214 1.466671 23 H 4.712197 5.223683 3.388373 4.170103 2.205412 21 22 23 21 H 0.000000 22 C 2.204792 0.000000 23 H 2.516890 1.086782 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): 1.7796924 0.6823567 0.6656168 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.6677097986 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.34D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000348 -0.000085 0.000318 Rot= 1.000000 0.000029 0.000033 0.000009 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.546904568 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: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008749. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.30D-02 2.46D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.57D-05 1.33D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.96D-07 6.04D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.85D-10 1.81D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.34D-13 5.77D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.92D-16 2.28D-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 -0.000205754 -0.000035863 0.000039535 2 6 -0.000236876 -0.000022652 0.000084169 3 1 -0.000019579 -0.000001159 0.000003866 4 1 -0.000020977 -0.000005118 0.000003181 5 6 -0.000383256 -0.000023413 0.000214746 6 1 -0.000048041 0.000012845 0.000059659 7 1 0.000019050 0.000016712 0.000017398 8 6 -0.000214929 -0.000087380 0.000051820 9 1 -0.000033999 -0.000023905 0.000025154 10 1 -0.000000213 -0.000011020 0.000002364 11 6 0.000367305 0.000074512 -0.000171105 12 6 0.000008762 -0.000014820 0.000094443 13 6 0.000500556 0.000069277 -0.000181279 14 1 0.000041788 0.000010665 -0.000015426 15 1 -0.000020185 0.000006673 -0.000037742 16 1 -0.000039244 -0.000009001 0.000043345 17 1 0.000071350 -0.000007939 -0.000004376 18 8 0.000086814 0.000058473 -0.000107883 19 8 0.000416228 0.000025657 -0.000107944 20 6 -0.000152697 -0.000020244 0.000019441 21 1 -0.000011862 -0.000001379 0.000001060 22 6 -0.000115554 -0.000016844 -0.000016105 23 1 -0.000008687 0.000005923 -0.000018323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500556 RMS 0.000126024 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 = 0.000000025 at pt 8 Maximum DWI gradient std dev = 0.048944678 at pt 141 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 = 0.26494 NET REACTION COORDINATE UP TO THIS POINT = 15.91739 # 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 -1.828291 1.416152 0.610961 2 6 0 -1.675738 -1.430684 0.522461 3 1 0 -1.554885 -2.508721 0.451410 4 1 0 -1.940085 2.495004 0.685379 5 6 0 -2.664777 -0.748213 -0.394945 6 1 0 -2.746346 -1.283699 -1.347507 7 1 0 -3.664400 -0.802795 0.068038 8 6 0 -2.292929 0.723413 -0.649773 9 1 0 -1.475243 0.770434 -1.386803 10 1 0 -3.141469 1.252730 -1.097248 11 6 0 1.503097 -0.644999 -1.405566 12 6 0 2.677355 -0.007470 0.370543 13 6 0 1.538412 0.684851 -1.407635 14 1 0 1.099577 -1.361267 -2.102068 15 1 0 2.463804 -0.000791 1.443076 16 1 0 3.766180 -0.036497 0.187742 17 1 0 1.180290 1.419595 -2.109969 18 8 0 2.062939 -1.144360 -0.237998 19 8 0 2.122267 1.157435 -0.240014 20 6 0 -1.213016 0.721368 1.581703 21 1 0 -0.831016 1.225357 2.465868 22 6 0 -1.019040 -0.727258 1.459118 23 1 0 -0.343060 -1.223977 2.150070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852294 0.000000 3 H 3.937619 1.087115 0.000000 4 H 1.087178 3.937949 5.023981 0.000000 5 C 2.529038 1.511820 2.246679 3.494387 0.000000 6 H 3.459424 2.159765 2.481202 4.365922 1.095797 7 H 2.930834 2.134367 2.739929 3.772247 1.102986 8 C 1.511696 2.528871 3.493423 2.246255 1.539121 9 H 2.129003 2.920686 3.760084 2.735719 2.169116 10 H 2.160814 3.460135 4.366247 2.482806 2.173532 11 C 4.406004 3.799944 4.033990 5.107561 4.289893 12 C 4.731316 4.582361 4.916773 5.261392 5.447297 13 C 3.993022 4.304825 4.819071 4.444919 4.554779 14 H 4.862818 3.820385 3.857859 5.646259 4.178572 15 H 4.595892 4.475257 4.839729 5.118333 5.499027 16 H 5.795465 5.627633 5.873257 6.262396 6.496405 17 H 4.056480 4.817745 5.428952 4.325184 4.735530 18 O 4.734831 3.825961 3.927520 5.488333 4.746879 19 O 4.049445 4.658816 5.238341 4.375860 5.154735 20 C 1.342993 2.442833 3.439173 2.116084 2.859094 21 H 2.114625 3.397784 4.304110 2.451974 3.929620 22 C 2.443045 1.342902 2.115707 3.439472 2.479202 23 H 3.397801 2.113733 2.450415 4.304257 3.477617 6 7 8 9 10 6 H 0.000000 7 H 1.754382 0.000000 8 C 2.172767 2.173821 0.000000 9 H 2.415928 3.063335 1.101832 0.000000 10 H 2.579191 2.420028 1.095642 1.758624 0.000000 11 C 4.297566 5.375819 4.105312 3.297623 5.026771 12 C 5.830694 6.398586 5.126300 4.575748 6.131984 13 C 4.715714 5.608918 3.905767 3.014942 4.724416 14 H 3.920014 5.264668 4.238414 3.418400 5.082235 15 H 6.048046 6.331573 5.246998 4.911119 6.280417 16 H 6.806284 7.470948 6.163740 5.531984 7.143453 17 H 4.827797 5.757930 3.831461 2.827762 4.441964 18 O 4.937575 5.745671 4.757280 4.183888 5.793980 19 O 5.557793 6.117427 4.455360 3.795652 5.333933 20 C 3.866738 3.259377 2.479053 2.980470 3.343360 21 H 4.950321 4.229782 3.477981 3.932563 4.246732 22 C 3.342208 2.989773 2.859137 3.248149 3.867825 23 H 4.244101 3.942531 3.928541 4.215327 4.950782 11 12 13 14 15 11 C 0.000000 12 C 2.222586 0.000000 13 C 1.330320 2.222255 0.000000 14 H 1.077489 3.230473 2.204861 0.000000 15 H 3.074528 1.093606 3.074574 4.034855 0.000000 16 H 2.833805 1.104445 2.833465 3.756197 1.809232 17 H 2.205207 3.229653 1.077670 2.782045 4.035967 18 O 1.387804 1.428407 2.233650 2.109472 2.072306 19 O 2.233977 1.427552 1.388367 3.294996 2.071455 20 C 4.262395 4.139215 4.062984 4.822409 3.749631 21 H 4.892271 4.268362 4.572785 5.593197 3.661335 22 C 3.817638 3.920003 4.093029 4.191963 3.557838 23 H 4.047970 3.710730 4.454305 4.492297 3.142373 16 17 18 19 20 16 H 0.000000 17 H 3.753199 0.000000 18 O 2.075968 3.295028 0.000000 19 O 2.076270 2.110161 2.302560 0.000000 20 C 5.225885 4.454647 4.186184 3.825300 0.000000 21 H 5.283591 5.002135 4.615346 4.006031 1.087049 22 C 4.999188 4.710034 3.542989 4.038184 1.466687 23 H 4.706027 5.239943 3.390876 4.178692 2.205500 21 22 23 21 H 0.000000 22 C 2.204904 0.000000 23 H 2.517353 1.086781 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): 1.7793674 0.6774639 0.6611226 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 598.9263947174 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.35D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000391 -0.000090 0.000308 Rot= 1.000000 0.000026 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.546982333 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008749. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.33D-02 2.54D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 9.83D-05 1.34D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.03D-07 6.35D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.95D-10 1.85D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.42D-13 5.89D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.99D-16 2.32D-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 -0.000163807 -0.000032241 0.000031999 2 6 -0.000219160 -0.000024917 0.000090740 3 1 -0.000019520 -0.000002659 0.000007090 4 1 -0.000014593 -0.000002822 0.000001646 5 6 -0.000308101 -0.000024709 0.000171856 6 1 -0.000036545 0.000004176 0.000035530 7 1 -0.000000414 0.000008958 0.000016476 8 6 -0.000206390 -0.000070148 0.000060277 9 1 -0.000026431 -0.000015974 0.000012670 10 1 -0.000010991 -0.000005487 0.000003180 11 6 0.000316499 0.000070443 -0.000145151 12 6 0.000010057 -0.000007415 0.000079744 13 6 0.000438722 0.000060774 -0.000155698 14 1 0.000035576 0.000009423 -0.000012233 15 1 -0.000015998 0.000007853 -0.000044049 16 1 -0.000046180 -0.000007090 0.000039706 17 1 0.000063697 -0.000009452 -0.000000725 18 8 0.000079631 0.000059529 -0.000099723 19 8 0.000384618 0.000022842 -0.000097965 20 6 -0.000119428 -0.000017438 0.000011306 21 1 -0.000007241 -0.000000966 -0.000001100 22 6 -0.000125244 -0.000023935 0.000003476 23 1 -0.000008757 0.000001253 -0.000009053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438722 RMS 0.000110386 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 = 0.000000027 at pt 8 Maximum DWI gradient std dev = 0.045165083 at pt 143 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 = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 16.18272 # 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 -1.835118 1.414823 0.612233 2 6 0 -1.685453 -1.432094 0.526331 3 1 0 -1.565488 -2.510241 0.455586 4 1 0 -1.946737 2.493724 0.686030 5 6 0 -2.677376 -0.749208 -0.387650 6 1 0 -2.765048 -1.286386 -1.338676 7 1 0 -3.674849 -0.799623 0.080417 8 6 0 -2.301912 0.720567 -0.646881 9 1 0 -1.483984 0.763230 -1.384083 10 1 0 -3.149049 1.251022 -1.095605 11 6 0 1.516195 -0.641912 -1.412323 12 6 0 2.677662 -0.008083 0.374091 13 6 0 1.556957 0.687766 -1.414914 14 1 0 1.115369 -1.356982 -2.111617 15 1 0 2.451824 0.000296 1.444163 16 1 0 3.768368 -0.041735 0.204045 17 1 0 1.207176 1.423537 -2.120383 18 8 0 2.065552 -1.143008 -0.240564 19 8 0 2.134457 1.158814 -0.243563 20 6 0 -1.217969 0.720549 1.582190 21 1 0 -0.834104 1.224879 2.465358 22 6 0 -1.024616 -0.728191 1.459777 23 1 0 -0.346186 -1.224641 2.148525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852141 0.000000 3 H 3.937431 1.087105 0.000000 4 H 1.087167 3.937742 5.023755 0.000000 5 C 2.528279 1.511822 2.246904 3.493312 0.000000 6 H 3.459385 2.159863 2.481157 4.365581 1.095763 7 H 2.927662 2.134609 2.741599 3.768192 1.102987 8 C 1.511706 2.527924 3.492259 2.246528 1.538965 9 H 2.129119 2.917142 3.755880 2.737539 2.168993 10 H 2.161008 3.460043 4.365885 2.482757 2.173614 11 C 4.422701 3.825351 4.059126 5.121249 4.318276 12 C 4.737779 4.592140 4.926637 5.267011 5.459482 13 C 4.017973 4.333065 4.845170 4.466690 4.587999 14 H 4.879306 3.848248 3.886841 5.659616 4.210269 15 H 4.590301 4.473390 4.839306 5.112659 5.497817 16 H 5.804070 5.637474 5.882755 6.270828 6.511392 17 H 4.089354 4.850466 5.458744 4.355275 4.776288 18 O 4.741834 3.839497 3.941878 5.493893 4.761521 19 O 4.068839 4.679449 5.257410 4.393434 5.178324 20 C 1.343020 2.442795 3.439187 2.116212 2.858378 21 H 2.114753 3.397664 4.304094 2.452331 3.928654 22 C 2.442898 1.342947 2.115808 3.439437 2.478920 23 H 3.397628 2.113808 2.450614 4.304288 3.477451 6 7 8 9 10 6 H 0.000000 7 H 1.754566 0.000000 8 C 2.172772 2.173683 0.000000 9 H 2.417460 3.063846 1.101949 0.000000 10 H 2.577786 2.421701 1.095617 1.758864 0.000000 11 C 4.330106 5.403710 4.125554 3.313050 5.044603 12 C 5.847283 6.408367 5.135121 4.583164 6.139699 13 C 4.752138 5.640933 3.934694 3.042033 4.750337 14 H 3.957279 5.297344 4.259046 3.432381 5.100904 15 H 6.051075 6.327384 5.243021 4.906285 6.275709 16 H 6.827494 7.482723 6.176850 5.545928 7.156184 17 H 4.871685 5.798286 3.870281 2.867139 4.478463 18 O 4.955917 5.759613 4.765790 4.188148 5.801253 19 O 5.584212 6.139093 4.476169 3.814497 5.352561 20 C 3.866872 3.256148 2.478647 2.978483 3.343808 21 H 4.950320 4.225681 3.477761 3.931115 4.247365 22 C 3.342458 2.988556 2.858041 3.243902 3.867878 23 H 4.244441 3.941790 3.927212 4.210170 4.950690 11 12 13 14 15 11 C 0.000000 12 C 2.223065 0.000000 13 C 1.330305 2.222774 0.000000 14 H 1.077496 3.230948 2.204855 0.000000 15 H 3.073654 1.093676 3.073716 4.033843 0.000000 16 H 2.836395 1.104395 2.836114 3.759064 1.809129 17 H 2.205204 3.230211 1.077679 2.782048 4.034941 18 O 1.387771 1.428472 2.233719 2.109377 2.072355 19 O 2.234024 1.427662 1.388329 3.295056 2.071547 20 C 4.277740 4.143229 4.084595 4.837851 3.742352 21 H 4.903593 4.269203 4.589355 5.604922 3.652365 22 C 3.835639 3.924809 4.115009 4.210674 3.551982 23 H 4.060501 3.711102 4.469603 4.505826 3.134558 16 17 18 19 20 16 H 0.000000 17 H 3.756286 0.000000 18 O 2.076068 3.295099 0.000000 19 O 2.076376 2.110066 2.302855 0.000000 20 C 5.229140 4.481580 4.192468 3.842422 0.000000 21 H 5.282101 5.023476 4.619189 4.019325 1.087054 22 C 5.002077 4.735861 3.551390 4.054861 1.466703 23 H 4.702108 5.258265 3.395716 4.190051 2.205562 21 22 23 21 H 0.000000 22 C 2.204987 0.000000 23 H 2.517656 1.086786 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): 1.7787541 0.6725464 0.6565960 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 598.1648733735 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.35D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000412 -0.000095 0.000301 Rot= 1.000000 0.000026 0.000039 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.547049972 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008749. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.36D-02 2.62D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.01D-04 1.34D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.12D-07 6.68D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.04D-10 1.89D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.51D-13 6.01D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 3.07D-16 2.35D-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 -0.000131425 -0.000029684 0.000024429 2 6 -0.000199935 -0.000025976 0.000088770 3 1 -0.000018567 -0.000002583 0.000008063 4 1 -0.000010521 -0.000002358 0.000000495 5 6 -0.000257731 -0.000023136 0.000141347 6 1 -0.000029512 0.000001459 0.000025326 7 1 -0.000005795 0.000006084 0.000013906 8 6 -0.000181092 -0.000059501 0.000055179 9 1 -0.000022615 -0.000012465 0.000008670 10 1 -0.000011896 -0.000003784 0.000003452 11 6 0.000268845 0.000066607 -0.000121485 12 6 0.000013058 -0.000000807 0.000064001 13 6 0.000380721 0.000052738 -0.000132998 14 1 0.000029572 0.000008109 -0.000009687 15 1 -0.000011596 0.000008762 -0.000046497 16 1 -0.000049052 -0.000005350 0.000034704 17 1 0.000056174 -0.000010558 0.000002064 18 8 0.000068208 0.000060188 -0.000088991 19 8 0.000350348 0.000020447 -0.000087305 20 6 -0.000098933 -0.000018206 0.000009311 21 1 -0.000005449 -0.000001450 -0.000002195 22 6 -0.000124019 -0.000027706 0.000013980 23 1 -0.000008788 -0.000000829 -0.000004538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380721 RMS 0.000096456 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 = 0.000000022 at pt 151 Maximum DWI gradient std dev = 0.050572926 at pt 286 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 = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 16.44815 # 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 -1.841418 1.413377 0.613350 2 6 0 -1.695704 -1.433731 0.530592 3 1 0 -1.577142 -2.512071 0.460535 4 1 0 -1.952232 2.492413 0.686261 5 6 0 -2.689751 -0.750330 -0.380695 6 1 0 -2.782683 -1.289118 -1.330284 7 1 0 -3.685430 -0.796839 0.091590 8 6 0 -2.310823 0.717715 -0.644023 9 1 0 -1.493012 0.756337 -1.381740 10 1 0 -3.156784 1.249332 -1.093544 11 6 0 1.528925 -0.638651 -1.418868 12 6 0 2.678175 -0.008507 0.377329 13 6 0 1.575479 0.690818 -1.422132 14 1 0 1.130390 -1.352526 -2.120696 15 1 0 2.440297 0.001845 1.444843 16 1 0 3.770548 -0.047078 0.219866 17 1 0 1.234045 1.427574 -2.130665 18 8 0 2.068052 -1.141426 -0.243123 19 8 0 2.147123 1.160371 -0.247361 20 6 0 -1.222785 0.719540 1.582701 21 1 0 -0.836789 1.224272 2.464715 22 6 0 -1.030862 -0.729462 1.460964 23 1 0 -0.350613 -1.225837 2.147980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852035 0.000000 3 H 3.937301 1.087098 0.000000 4 H 1.087159 3.937594 5.023595 0.000000 5 C 2.527731 1.511823 2.247064 3.492522 0.000000 6 H 3.459360 2.159930 2.481125 4.365327 1.095741 7 H 2.925350 2.134798 2.742812 3.765208 1.102993 8 C 1.511712 2.527214 3.491397 2.246730 1.538858 9 H 2.129195 2.914531 3.752805 2.738881 2.168944 10 H 2.161154 3.459971 4.365614 2.482720 2.173688 11 C 4.438461 3.851075 4.085280 5.133574 4.345975 12 C 4.743857 4.602779 4.937862 5.271690 5.471703 13 C 4.042333 4.362050 4.872572 4.487294 4.621005 14 H 4.894575 3.875917 3.916380 5.671431 4.240722 15 H 4.584418 4.472498 4.840295 5.106143 5.496885 16 H 5.812221 5.647944 5.893378 6.278276 6.526155 17 H 4.121685 4.883932 5.489800 4.384212 4.816829 18 O 4.748106 3.853562 3.957429 5.498293 4.775832 19 O 4.088189 4.701265 5.278077 4.410294 5.202298 20 C 1.343040 2.442778 3.439206 2.116312 2.857872 21 H 2.114851 3.397580 4.304082 2.452610 3.927962 22 C 2.442787 1.342982 2.115886 3.439414 2.478720 23 H 3.397505 2.113867 2.450764 4.304323 3.477337 6 7 8 9 10 6 H 0.000000 7 H 1.754712 0.000000 8 C 2.172782 2.173601 0.000000 9 H 2.418632 3.064270 1.102058 0.000000 10 H 2.576766 2.422978 1.095599 1.759045 0.000000 11 C 4.361298 5.431022 4.145332 3.328584 5.062231 12 C 5.863180 6.418612 5.143992 4.591090 6.147550 13 C 4.787709 5.672886 3.963523 3.069456 4.776423 14 H 3.992607 5.328707 4.278832 3.446099 5.119040 15 H 6.053713 6.324059 5.239176 4.902015 6.271120 16 H 6.847661 7.494678 6.189853 5.560187 7.168936 17 H 4.914787 5.838464 3.908976 2.906594 4.515171 18 O 4.973265 5.773502 4.774062 4.192746 5.808429 19 O 5.610322 6.161512 4.497395 3.834142 5.371719 20 C 3.866972 3.253835 2.478332 2.976959 3.344147 21 H 4.950319 4.222721 3.477590 3.929989 4.247848 22 C 3.342627 2.987718 2.857199 3.240701 3.867903 23 H 4.244678 3.941292 3.926206 4.206306 4.950609 11 12 13 14 15 11 C 0.000000 12 C 2.223551 0.000000 13 C 1.330288 2.223298 0.000000 14 H 1.077502 3.231433 2.204847 0.000000 15 H 3.072731 1.093746 3.072806 4.032772 0.000000 16 H 2.839063 1.104337 2.838833 3.762028 1.809014 17 H 2.205197 3.230770 1.077685 2.782050 4.033857 18 O 1.387737 1.428536 2.233787 2.109278 2.072406 19 O 2.234072 1.427771 1.388288 3.295115 2.071639 20 C 4.292552 4.147344 4.106108 4.852426 3.735272 21 H 4.914194 4.269882 4.605560 5.615664 3.643317 22 C 3.854112 3.930775 4.137928 4.229362 3.547395 23 H 4.074292 3.713577 4.486546 4.520068 3.129022 16 17 18 19 20 16 H 0.000000 17 H 3.759446 0.000000 18 O 2.076162 3.295169 0.000000 19 O 2.076474 2.109963 2.303158 0.000000 20 C 5.232437 4.508482 4.198384 3.860017 0.000000 21 H 5.280458 5.044522 4.622447 4.032762 1.087059 22 C 5.005947 4.762605 3.560462 4.073012 1.466718 23 H 4.700113 5.278118 3.402123 4.203609 2.205610 21 22 23 21 H 0.000000 22 C 2.205053 0.000000 23 H 2.517881 1.086793 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): 1.7780272 0.6676391 0.6520717 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 597.3970474474 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.35D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000419 -0.000101 0.000292 Rot= 1.000000 0.000028 0.000036 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.547108520 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: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008749. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.33D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.39D-02 2.71D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.04D-04 1.35D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.21D-07 7.00D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.14D-10 1.94D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.60D-13 6.12D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 3.15D-16 2.37D-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 -0.000104584 -0.000027771 0.000017782 2 6 -0.000181066 -0.000026349 0.000083779 3 1 -0.000017342 -0.000002116 0.000008184 4 1 -0.000007510 -0.000002448 -0.000000347 5 6 -0.000218683 -0.000020365 0.000117241 6 1 -0.000024445 0.000000820 0.000020141 7 1 -0.000006499 0.000004962 0.000011072 8 6 -0.000151708 -0.000052303 0.000046452 9 1 -0.000019630 -0.000010583 0.000007171 10 1 -0.000010162 -0.000003115 0.000003080 11 6 0.000225371 0.000063097 -0.000100113 12 6 0.000016999 0.000005099 0.000048519 13 6 0.000327727 0.000044987 -0.000113133 14 1 0.000024015 0.000006828 -0.000007606 15 1 -0.000007449 0.000009494 -0.000046100 16 1 -0.000049019 -0.000003754 0.000029220 17 1 0.000049229 -0.000011561 0.000004362 18 8 0.000054860 0.000060844 -0.000077799 19 8 0.000316429 0.000018466 -0.000077259 20 6 -0.000084224 -0.000020129 0.000009471 21 1 -0.000004561 -0.000001973 -0.000002427 22 6 -0.000119012 -0.000030191 0.000020247 23 1 -0.000008737 -0.000001937 -0.000001935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327727 RMS 0.000083891 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 173 Maximum DWI gradient std dev = 0.057132321 at pt 190 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 = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 16.71359 # 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 -1.847178 1.411772 0.614308 2 6 0 -1.706502 -1.435612 0.535201 3 1 0 -1.589795 -2.514212 0.466117 4 1 0 -1.956653 2.491014 0.686101 5 6 0 -2.701981 -0.751508 -0.373994 6 1 0 -2.799669 -1.291897 -1.322175 7 1 0 -3.696135 -0.794037 0.101878 8 6 0 -2.319372 0.714779 -0.641285 9 1 0 -1.501774 0.749352 -1.379585 10 1 0 -3.164125 1.247692 -1.091509 11 6 0 1.541174 -0.635199 -1.425143 12 6 0 2.679012 -0.008699 0.380154 13 6 0 1.593931 0.694018 -1.429290 14 1 0 1.144440 -1.347895 -2.129195 15 1 0 2.429605 0.003954 1.445076 16 1 0 3.772806 -0.052538 0.234816 17 1 0 1.260835 1.431698 -2.140833 18 8 0 2.070338 -1.139559 -0.245597 19 8 0 2.160280 1.162135 -0.251433 20 6 0 -1.227584 0.718274 1.583309 21 1 0 -0.839377 1.223423 2.464119 22 6 0 -1.037766 -0.731111 1.462646 23 1 0 -0.356242 -1.227594 2.148331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.851955 0.000000 3 H 3.937202 1.087093 0.000000 4 H 1.087153 3.937478 5.023471 0.000000 5 C 2.527294 1.511824 2.247191 3.491886 0.000000 6 H 3.459340 2.159980 2.481096 4.365119 1.095723 7 H 2.923495 2.134954 2.743782 3.762801 1.102998 8 C 1.511715 2.526640 3.490702 2.246893 1.538776 9 H 2.129251 2.912453 3.750362 2.739956 2.168938 10 H 2.161269 3.459909 4.365391 2.482687 2.173754 11 C 4.453132 3.876984 4.112241 5.144449 4.372964 12 C 4.749628 4.614418 4.950526 5.275563 5.484122 13 C 4.066042 4.391743 4.901165 4.506742 4.653822 14 H 4.908396 3.903148 3.946135 5.681539 4.269820 15 H 4.578537 4.472986 4.843047 5.099095 5.496628 16 H 5.820003 5.659146 5.905153 6.284904 6.540801 17 H 4.153426 4.918100 5.522001 4.412022 4.857163 18 O 4.753489 3.868050 3.974014 5.501434 4.789792 19 O 4.107499 4.724307 5.300327 4.426514 5.226723 20 C 1.343057 2.442768 3.439226 2.116396 2.857472 21 H 2.114932 3.397513 4.304074 2.452843 3.927408 22 C 2.442698 1.343012 2.115952 3.439399 2.478563 23 H 3.397407 2.113921 2.450894 4.304355 3.477251 6 7 8 9 10 6 H 0.000000 7 H 1.754835 0.000000 8 C 2.172796 2.173544 0.000000 9 H 2.419612 3.064637 1.102156 0.000000 10 H 2.575956 2.424019 1.095584 1.759187 0.000000 11 C 4.391443 5.457695 4.164216 3.343440 5.079018 12 C 5.878815 6.429362 5.152728 4.598945 6.155206 13 C 4.822764 5.704699 3.991907 3.096598 4.802056 14 H 4.026215 5.358695 4.297265 3.458729 5.135912 15 H 6.056585 6.321841 5.235548 4.897966 6.266655 16 H 6.867143 7.506835 6.202497 5.574093 7.181277 17 H 4.957405 5.878368 3.947215 2.945693 4.551397 18 O 4.989909 5.787257 4.781704 4.196891 5.814992 19 O 5.636475 6.184580 4.518782 3.854057 5.390949 20 C 3.867050 3.251994 2.478071 2.975716 3.344418 21 H 4.950313 4.220355 3.477447 3.929067 4.248239 22 C 3.342755 2.987068 2.856508 3.238109 3.867916 23 H 4.244865 3.940917 3.925385 4.203183 4.950537 11 12 13 14 15 11 C 0.000000 12 C 2.224022 0.000000 13 C 1.330270 2.223803 0.000000 14 H 1.077508 3.231902 2.204840 0.000000 15 H 3.071805 1.093812 3.071892 4.031695 0.000000 16 H 2.841679 1.104278 2.841495 3.764944 1.808897 17 H 2.205190 3.231307 1.077691 2.782053 4.032768 18 O 1.387704 1.428598 2.233852 2.109178 2.072455 19 O 2.234121 1.427878 1.388248 3.295174 2.071729 20 C 4.306819 4.151814 4.127625 4.866028 3.728859 21 H 4.924211 4.270842 4.621676 5.625454 3.634803 22 C 3.872914 3.938034 4.161744 4.247795 3.544474 23 H 4.089112 3.718188 4.505012 4.534726 3.126055 16 17 18 19 20 16 H 0.000000 17 H 3.762534 0.000000 18 O 2.076248 3.295235 0.000000 19 O 2.076562 2.109857 2.303457 0.000000 20 C 5.236074 4.535464 4.203894 3.878261 0.000000 21 H 5.279213 5.065555 4.625222 4.046716 1.087063 22 C 5.010951 4.790237 3.570047 4.092669 1.466733 23 H 4.700141 5.299405 3.409829 4.219306 2.205649 21 22 23 21 H 0.000000 22 C 2.205110 0.000000 23 H 2.518060 1.086800 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): 1.7772593 0.6627552 0.6475637 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 596.6284336056 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.36D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000419 -0.000108 0.000282 Rot= 1.000000 0.000031 0.000031 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.547158941 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: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008749. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.33D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.42D-02 2.79D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.07D-04 1.36D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.30D-07 7.31D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.24D-10 1.99D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.70D-13 6.22D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 3.23D-16 2.38D-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 -0.000081720 -0.000026242 0.000012405 2 6 -0.000163438 -0.000026433 0.000077811 3 1 -0.000016115 -0.000001465 0.000007995 4 1 -0.000005076 -0.000002806 -0.000000957 5 6 -0.000185821 -0.000017204 0.000096746 6 1 -0.000020373 0.000000838 0.000016679 7 1 -0.000005800 0.000004426 0.000008373 8 6 -0.000123200 -0.000046726 0.000037409 9 1 -0.000017011 -0.000009326 0.000006540 10 1 -0.000007830 -0.000002792 0.000002457 11 6 0.000186114 0.000060161 -0.000081150 12 6 0.000021250 0.000010439 0.000034433 13 6 0.000279903 0.000037303 -0.000096180 14 1 0.000018961 0.000005638 -0.000005970 15 1 -0.000003918 0.000010073 -0.000043711 16 1 -0.000047098 -0.000002289 0.000023886 17 1 0.000042882 -0.000012515 0.000006199 18 8 0.000041449 0.000061584 -0.000066999 19 8 0.000284922 0.000016776 -0.000068604 20 6 -0.000072436 -0.000022394 0.000010363 21 1 -0.000003990 -0.000002440 -0.000002220 22 6 -0.000113028 -0.000031961 0.000024598 23 1 -0.000008628 -0.000002643 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284922 RMS 0.000072731 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 = 0.000000027 at pt 6 Maximum DWI gradient std dev = 0.063435800 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 = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 16.97902 # 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 -1.852343 1.409970 0.615115 2 6 0 -1.717875 -1.437763 0.540144 3 1 0 -1.603487 -2.516686 0.472284 4 1 0 -1.959951 2.489482 0.685570 5 6 0 -2.714058 -0.752706 -0.367565 6 1 0 -2.816087 -1.294706 -1.314351 7 1 0 -3.706951 -0.791031 0.111300 8 6 0 -2.327359 0.711730 -0.638721 9 1 0 -1.509929 0.742104 -1.377520 10 1 0 -3.170731 1.246140 -1.089729 11 6 0 1.552798 -0.631543 -1.431078 12 6 0 2.680266 -0.008603 0.382490 13 6 0 1.612239 0.697371 -1.436398 14 1 0 1.157263 -1.343092 -2.136970 15 1 0 2.420008 0.006754 1.444842 16 1 0 3.775223 -0.058124 0.248648 17 1 0 1.287442 1.435885 -2.150913 18 8 0 2.072331 -1.137348 -0.247914 19 8 0 2.173975 1.164141 -0.255847 20 6 0 -1.232423 0.716679 1.584078 21 1 0 -0.842023 1.222227 2.463694 22 6 0 -1.045377 -0.733200 1.464853 23 1 0 -0.363136 -1.229993 2.149612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.851891 0.000000 3 H 3.937125 1.087089 0.000000 4 H 1.087147 3.937385 5.023372 0.000000 5 C 2.526931 1.511826 2.247296 3.491354 0.000000 6 H 3.459322 2.160020 2.481068 4.364943 1.095709 7 H 2.921952 2.135086 2.744586 3.760792 1.103003 8 C 1.511716 2.526165 3.490127 2.247029 1.538712 9 H 2.129293 2.910755 3.748365 2.740837 2.168962 10 H 2.161361 3.459857 4.365203 2.482654 2.173812 11 C 4.466505 3.902949 4.139889 5.153679 4.399069 12 C 4.755103 4.627202 4.964784 5.278627 5.496818 13 C 4.088989 4.422123 4.930935 4.524926 4.686361 14 H 4.920472 3.929672 3.975836 5.689673 4.297264 15 H 4.572794 4.475175 4.847900 5.091608 5.497294 16 H 5.827443 5.671199 5.918197 6.290741 6.555374 17 H 4.184475 4.952936 5.555308 4.438611 4.897170 18 O 4.757806 3.882905 3.991604 5.503144 4.803311 19 O 4.126772 4.748685 5.324273 4.442088 5.251634 20 C 1.343071 2.442761 3.439247 2.116469 2.857139 21 H 2.115003 3.397456 4.304068 2.453043 3.926946 22 C 2.442626 1.343038 2.116010 3.439390 2.478433 23 H 3.397325 2.113972 2.451016 4.304385 3.477185 6 7 8 9 10 6 H 0.000000 7 H 1.754939 0.000000 8 C 2.172812 2.173499 0.000000 9 H 2.420461 3.064963 1.102242 0.000000 10 H 2.575291 2.424886 1.095572 1.759300 0.000000 11 C 4.420471 5.483551 4.181845 3.357093 5.094501 12 C 5.894338 6.440674 5.161207 4.606401 6.162465 13 C 4.857297 5.736244 4.019568 3.123043 4.826813 14 H 4.057900 5.387028 4.313888 3.469686 5.150957 15 H 6.060003 6.320952 5.232181 4.893963 6.262307 16 H 6.886034 7.519238 6.214628 5.587273 7.192957 17 H 4.999491 5.917831 3.984710 2.984083 4.586657 18 O 5.005865 5.800783 4.788433 4.200112 5.820599 19 O 5.662780 6.208284 4.540185 3.873941 5.409988 20 C 3.867111 3.250469 2.477850 2.974679 3.344639 21 H 4.950303 4.218385 3.477327 3.928300 4.248560 22 C 3.342855 2.986541 2.855927 3.235956 3.867920 23 H 4.245020 3.940622 3.924699 4.200590 4.950470 11 12 13 14 15 11 C 0.000000 12 C 2.224470 0.000000 13 C 1.330253 2.224283 0.000000 14 H 1.077512 3.232348 2.204833 0.000000 15 H 3.070894 1.093875 3.070991 4.030631 0.000000 16 H 2.844197 1.104217 2.844055 3.767761 1.808783 17 H 2.205184 3.231815 1.077695 2.782059 4.031696 18 O 1.387670 1.428657 2.233914 2.109079 2.072504 19 O 2.234169 1.427982 1.388208 3.295230 2.071816 20 C 4.320454 4.156800 4.149187 4.878468 3.723391 21 H 4.933648 4.272338 4.637844 5.634191 3.627159 22 C 3.891948 3.946767 4.186492 4.265761 3.543561 23 H 4.104910 3.725160 4.525076 4.549637 3.126042 16 17 18 19 20 16 H 0.000000 17 H 3.765502 0.000000 18 O 2.076328 3.295297 0.000000 19 O 2.076642 2.109753 2.303747 0.000000 20 C 5.240250 4.562580 4.208921 3.897320 0.000000 21 H 5.278702 5.086734 4.627513 4.061469 1.087067 22 C 5.017277 4.818790 3.580086 4.113994 1.466748 23 H 4.702442 5.322201 3.418804 4.237340 2.205679 21 22 23 21 H 0.000000 22 C 2.205160 0.000000 23 H 2.518206 1.086808 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): 1.7764752 0.6579078 0.6430861 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 595.8622223936 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.36D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000414 -0.000115 0.000270 Rot= 1.000000 0.000034 0.000025 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.547202239 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008749. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.33D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.45D-02 2.88D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.10D-04 1.37D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.39D-07 7.58D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.35D-10 2.05D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.80D-13 6.32D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 3.32D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 -0.000062161 -0.000025014 0.000008498 2 6 -0.000147421 -0.000026422 0.000071489 3 1 -0.000015003 -0.000000613 0.000007664 4 1 -0.000003036 -0.000003411 -0.000001356 5 6 -0.000157405 -0.000013957 0.000078908 6 1 -0.000016961 0.000001029 0.000013848 7 1 -0.000004705 0.000004105 0.000005929 8 6 -0.000097179 -0.000042019 0.000029093 9 1 -0.000014736 -0.000008347 0.000006328 10 1 -0.000005406 -0.000002676 0.000001820 11 6 0.000150848 0.000058060 -0.000064709 12 6 0.000025200 0.000015324 0.000022586 13 6 0.000237270 0.000029481 -0.000082290 14 1 0.000014446 0.000004621 -0.000004755 15 1 -0.000001040 0.000010555 -0.000040294 16 1 -0.000044338 -0.000000928 0.000019142 17 1 0.000037174 -0.000013391 0.000007483 18 8 0.000029185 0.000062461 -0.000056797 19 8 0.000257133 0.000015062 -0.000061687 20 6 -0.000062787 -0.000024787 0.000011609 21 1 -0.000003566 -0.000002862 -0.000001773 22 6 -0.000106990 -0.000033183 0.000027950 23 1 -0.000008521 -0.000003091 0.000001314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257133 RMS 0.000063063 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 = 0.000000031 at pt 6 Maximum DWI gradient std dev = 0.069538090 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 = 0.26540 NET REACTION COORDINATE UP TO THIS POINT = 17.24441 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.856834 1.407931 0.615804 2 6 0 -1.729837 -1.440213 0.545396 3 1 0 -1.618253 -2.519517 0.478989 4 1 0 -1.962033 2.487776 0.684718 5 6 0 -2.725909 -0.753891 -0.361482 6 1 0 -2.831856 -1.297496 -1.306902 7 1 0 -3.717834 -0.787719 0.119732 8 6 0 -2.334583 0.708567 -0.636365 9 1 0 -1.517172 0.734529 -1.375465 10 1 0 -3.176304 1.244727 -1.088356 11 6 0 1.563604 -0.627685 -1.436579 12 6 0 2.681994 -0.008151 0.384287 13 6 0 1.630295 0.700863 -1.443473 14 1 0 1.168539 -1.338141 -2.143839 15 1 0 2.411654 0.010410 1.444131 16 1 0 3.777858 -0.063841 0.261221 17 1 0 1.313718 1.440082 -2.160946 18 8 0 2.073951 -1.134734 -0.249997 19 8 0 2.188278 1.166432 -0.260714 20 6 0 -1.237344 0.714678 1.585087 21 1 0 -0.844850 1.220566 2.463580 22 6 0 -1.053753 -0.735802 1.467635 23 1 0 -0.371414 -1.233140 2.151912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.851843 0.000000 3 H 3.937066 1.087087 0.000000 4 H 1.087144 3.937311 5.023295 0.000000 5 C 2.526629 1.511828 2.247382 3.490909 0.000000 6 H 3.459307 2.160052 2.481043 4.364794 1.095696 7 H 2.920665 2.135197 2.745255 3.759111 1.103008 8 C 1.511715 2.525774 3.489652 2.247140 1.538662 9 H 2.129317 2.909371 3.746736 2.741556 2.169009 10 H 2.161434 3.459814 4.365046 2.482622 2.173862 11 C 4.478326 3.928763 4.168051 5.161018 4.423989 12 C 4.760236 4.641230 4.980769 5.280804 5.509783 13 C 4.111038 4.453122 4.961832 4.541704 4.718424 14 H 4.930458 3.955122 4.005133 5.695512 4.322600 15 H 4.567185 4.479284 4.855120 5.083620 5.498996 16 H 5.834518 5.684177 5.932604 6.295748 6.569849 17 H 4.214709 4.988348 5.589646 4.463856 4.936616 18 O 4.760864 3.898048 4.010165 5.503220 4.816236 19 O 4.146026 4.774520 5.350053 4.457002 5.277028 20 C 1.343085 2.442757 3.439268 2.116534 2.856861 21 H 2.115064 3.397407 4.304065 2.453216 3.926556 22 C 2.442570 1.343059 2.116062 3.439388 2.478327 23 H 3.397257 2.114022 2.451132 4.304409 3.477137 6 7 8 9 10 6 H 0.000000 7 H 1.755026 0.000000 8 C 2.172830 2.173462 0.000000 9 H 2.421203 3.065251 1.102317 0.000000 10 H 2.574744 2.425607 1.095563 1.759390 0.000000 11 C 4.448093 5.508294 4.197829 3.369056 5.108220 12 C 5.909744 6.452558 5.169280 4.613165 6.169119 13 C 4.891103 5.767319 4.046201 3.148382 4.850288 14 H 4.087209 5.413257 4.328205 3.478420 5.163615 15 H 6.064091 6.321524 5.229021 4.889800 6.257980 16 H 6.904291 7.531893 6.226091 5.599418 7.203755 17 H 5.040785 5.956602 4.021140 3.021378 4.620489 18 O 5.021004 5.813939 4.793977 4.202022 5.824935 19 O 5.689217 6.232624 4.561472 3.893529 5.428615 20 C 3.867158 3.249198 2.477664 2.973813 3.344819 21 H 4.950289 4.216736 3.477227 3.927660 4.248825 22 C 3.342934 2.986112 2.855441 3.234168 3.867920 23 H 4.245152 3.940391 3.924124 4.198437 4.950411 11 12 13 14 15 11 C 0.000000 12 C 2.224898 0.000000 13 C 1.330238 2.224741 0.000000 14 H 1.077516 3.232776 2.204829 0.000000 15 H 3.069991 1.093937 3.070098 4.029573 0.000000 16 H 2.846641 1.104158 2.846538 3.770504 1.808674 17 H 2.205178 3.232300 1.077699 2.782066 4.030634 18 O 1.387635 1.428713 2.233971 2.108977 2.072551 19 O 2.234218 1.428085 1.388170 3.295287 2.071903 20 C 4.333326 4.162405 4.170818 4.889502 3.719012 21 H 4.942461 4.274556 4.654191 5.641722 3.620576 22 C 3.911100 3.957135 4.212204 4.283005 3.544916 23 H 4.121667 3.734755 4.546867 4.564642 3.129351 16 17 18 19 20 16 H 0.000000 17 H 3.768377 0.000000 18 O 2.076404 3.295354 0.000000 19 O 2.076717 2.109649 2.304029 0.000000 20 C 5.245090 4.589868 4.213376 3.917390 0.000000 21 H 5.279159 5.108214 4.629291 4.077324 1.087072 22 C 5.025080 4.848297 3.590534 4.137203 1.466763 23 H 4.707274 5.346637 3.429091 4.258020 2.205702 21 22 23 21 H 0.000000 22 C 2.205204 0.000000 23 H 2.518322 1.086815 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): 1.7756779 0.6531175 0.6386610 Standard basis: 6-31G(d,p) (6D, 7F) 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 595.1019808464 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.36D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000406 -0.000124 0.000258 Rot= 1.000000 0.000035 0.000019 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=329172671. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.547239459 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008749. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.26D-01 1.33D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.49D-02 2.97D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.13D-04 1.38D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.50D-07 7.80D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.47D-10 2.19D-06. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.91D-13 6.42D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 3.40D-16 2.40D-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 -0.000045566 -0.000024122 0.000006300 2 6 -0.000133212 -0.000026402 0.000064957 3 1 -0.000014056 0.000000442 0.000007211 4 1 -0.000001315 -0.000004272 -0.000001527 5 6 -0.000132780 -0.000010737 0.000063444 6 1 -0.000014082 0.000001212 0.000011290 7 1 -0.000003479 0.000003882 0.000003756 8 6 -0.000074142 -0.000037881 0.000021882 9 1 -0.000012730 -0.000007527 0.000006308 10 1 -0.000002985 -0.000002755 0.000001289 11 6 0.000119526 0.000057127 -0.000050979 12 6 0.000028515 0.000019883 0.000013353 13 6 0.000199984 0.000021313 -0.000071545 14 1 0.000010512 0.000003895 -0.000003860 15 1 0.000001332 0.000010997 -0.000036698 16 1 -0.000041619 0.000000356 0.000015211 17 1 0.000032101 -0.000014201 0.000008186 18 8 0.000018454 0.000063581 -0.000046962 19 8 0.000233816 0.000012882 -0.000056754 20 6 -0.000055265 -0.000027242 0.000013138 21 1 -0.000003242 -0.000003227 -0.000001140 22 6 -0.000101255 -0.000033921 0.000030762 23 1 -0.000008511 -0.000003284 0.000002379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233816 RMS 0.000054972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 6 Maximum DWI gradient std dev = 0.075877893 at pt 284 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26536 NET REACTION COORDINATE UP TO THIS POINT = 17.50978 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001301 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -500.508384 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03886 -17.50978 2 -0.03882 -17.24441 3 -0.03878 -16.97902 4 -0.03872 -16.71359 5 -0.03867 -16.44815 6 -0.03860 -16.18272 7 -0.03852 -15.91739 8 -0.03843 -15.65244 9 -0.03832 -15.38817 10 -0.03819 -15.12393 11 -0.03802 -14.85912 12 -0.03780 -14.59394 13 -0.03755 -14.32859 14 -0.03726 -14.06317 15 -0.03695 -13.79773 16 -0.03664 -13.53228 17 -0.03633 -13.26683 18 -0.03603 -13.00139 19 -0.03576 -12.73596 20 -0.03552 -12.47056 21 -0.03533 -12.20528 22 -0.03517 -11.94044 23 -0.03506 -11.67696 24 -0.03497 -11.41388 25 -0.03488 -11.14924 26 -0.03478 -10.88393 27 -0.03467 -10.61849 28 -0.03454 -10.35301 29 -0.03441 -10.08753 30 -0.03426 -9.82204 31 -0.03409 -9.55655 32 -0.03390 -9.29107 33 -0.03370 -9.02558 34 -0.03347 -8.76010 35 -0.03322 -8.49461 36 -0.03294 -8.22913 37 -0.03263 -7.96364 38 -0.03230 -7.69816 39 -0.03193 -7.43267 40 -0.03153 -7.16719 41 -0.03109 -6.90171 42 -0.03061 -6.63623 43 -0.03009 -6.37076 44 -0.02952 -6.10529 45 -0.02889 -5.83982 46 -0.02822 -5.57436 47 -0.02748 -5.30890 48 -0.02667 -5.04345 49 -0.02579 -4.77800 50 -0.02483 -4.51255 51 -0.02379 -4.24710 52 -0.02266 -3.98166 53 -0.02143 -3.71621 54 -0.02010 -3.45077 55 -0.01867 -3.18532 56 -0.01713 -2.91988 57 -0.01548 -2.65444 58 -0.01373 -2.38899 59 -0.01190 -2.12355 60 -0.00999 -1.85812 61 -0.00805 -1.59268 62 -0.00613 -1.32724 63 -0.00429 -1.06180 64 -0.00263 -0.79636 65 -0.00127 -0.53092 66 -0.00034 -0.26550 67 0.00000 0.00000 68 -0.00039 0.26551 69 -0.00162 0.53094 70 -0.00377 0.79639 71 -0.00687 1.06185 72 -0.01088 1.32731 73 -0.01570 1.59277 74 -0.02123 1.85823 75 -0.02733 2.12369 76 -0.03384 2.38914 77 -0.04063 2.65460 78 -0.04755 2.92005 79 -0.05444 3.18550 80 -0.06117 3.45094 81 -0.06758 3.71637 82 -0.07352 3.98179 83 -0.07883 4.24717 84 -0.08337 4.51247 85 -0.08703 4.77758 86 -0.08978 5.04232 87 -0.09167 5.30653 88 -0.09288 5.57046 89 -0.09355 5.83244 90 -0.09389 6.08831 91 -0.09418 6.35172 92 -0.09446 6.61649 93 -0.09475 6.88160 94 -0.09501 7.14681 95 -0.09525 7.41205 96 -0.09544 7.67725 97 -0.09558 7.94239 98 -0.09566 8.20750 -------------------------------------------------------------------------- Total number of points: 97 Total number of gradient calculations: 98 Total number of Hessian calculations: 98 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.856834 1.407931 0.615804 2 6 0 -1.729837 -1.440213 0.545396 3 1 0 -1.618253 -2.519517 0.478989 4 1 0 -1.962033 2.487776 0.684718 5 6 0 -2.725909 -0.753891 -0.361482 6 1 0 -2.831856 -1.297496 -1.306902 7 1 0 -3.717834 -0.787719 0.119732 8 6 0 -2.334583 0.708567 -0.636365 9 1 0 -1.517172 0.734529 -1.375465 10 1 0 -3.176304 1.244727 -1.088356 11 6 0 1.563604 -0.627685 -1.436579 12 6 0 2.681994 -0.008151 0.384287 13 6 0 1.630295 0.700863 -1.443473 14 1 0 1.168539 -1.338141 -2.143839 15 1 0 2.411654 0.010410 1.444131 16 1 0 3.777858 -0.063841 0.261221 17 1 0 1.313718 1.440082 -2.160946 18 8 0 2.073951 -1.134734 -0.249997 19 8 0 2.188278 1.166432 -0.260714 20 6 0 -1.237344 0.714678 1.585087 21 1 0 -0.844850 1.220566 2.463580 22 6 0 -1.053753 -0.735802 1.467635 23 1 0 -0.371414 -1.233140 2.151912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.851843 0.000000 3 H 3.937066 1.087087 0.000000 4 H 1.087144 3.937311 5.023295 0.000000 5 C 2.526629 1.511828 2.247382 3.490909 0.000000 6 H 3.459307 2.160052 2.481043 4.364794 1.095696 7 H 2.920665 2.135197 2.745255 3.759111 1.103008 8 C 1.511715 2.525774 3.489652 2.247140 1.538662 9 H 2.129317 2.909371 3.746736 2.741556 2.169009 10 H 2.161434 3.459814 4.365046 2.482622 2.173862 11 C 4.478326 3.928763 4.168051 5.161018 4.423989 12 C 4.760236 4.641230 4.980769 5.280804 5.509783 13 C 4.111038 4.453122 4.961832 4.541704 4.718424 14 H 4.930458 3.955122 4.005133 5.695512 4.322600 15 H 4.567185 4.479284 4.855120 5.083620 5.498996 16 H 5.834518 5.684177 5.932604 6.295748 6.569849 17 H 4.214709 4.988348 5.589646 4.463856 4.936616 18 O 4.760864 3.898048 4.010165 5.503220 4.816236 19 O 4.146026 4.774520 5.350053 4.457002 5.277028 20 C 1.343085 2.442757 3.439268 2.116534 2.856861 21 H 2.115064 3.397407 4.304065 2.453216 3.926556 22 C 2.442570 1.343059 2.116062 3.439388 2.478327 23 H 3.397257 2.114022 2.451132 4.304409 3.477137 6 7 8 9 10 6 H 0.000000 7 H 1.755026 0.000000 8 C 2.172830 2.173462 0.000000 9 H 2.421203 3.065251 1.102317 0.000000 10 H 2.574744 2.425607 1.095563 1.759390 0.000000 11 C 4.448093 5.508294 4.197829 3.369056 5.108220 12 C 5.909744 6.452558 5.169280 4.613165 6.169119 13 C 4.891103 5.767319 4.046201 3.148382 4.850288 14 H 4.087209 5.413257 4.328205 3.478420 5.163615 15 H 6.064091 6.321524 5.229021 4.889800 6.257980 16 H 6.904291 7.531893 6.226091 5.599418 7.203755 17 H 5.040785 5.956602 4.021140 3.021378 4.620489 18 O 5.021004 5.813939 4.793977 4.202022 5.824935 19 O 5.689217 6.232624 4.561472 3.893529 5.428615 20 C 3.867158 3.249198 2.477664 2.973813 3.344819 21 H 4.950289 4.216736 3.477227 3.927660 4.248825 22 C 3.342934 2.986112 2.855441 3.234168 3.867920 23 H 4.245152 3.940391 3.924124 4.198437 4.950411 11 12 13 14 15 11 C 0.000000 12 C 2.224898 0.000000 13 C 1.330238 2.224741 0.000000 14 H 1.077516 3.232776 2.204829 0.000000 15 H 3.069991 1.093937 3.070098 4.029573 0.000000 16 H 2.846641 1.104158 2.846538 3.770504 1.808674 17 H 2.205178 3.232300 1.077699 2.782066 4.030634 18 O 1.387635 1.428713 2.233971 2.108977 2.072551 19 O 2.234218 1.428085 1.388170 3.295287 2.071903 20 C 4.333326 4.162405 4.170818 4.889502 3.719012 21 H 4.942461 4.274556 4.654191 5.641722 3.620576 22 C 3.911100 3.957135 4.212204 4.283005 3.544916 23 H 4.121667 3.734755 4.546867 4.564642 3.129351 16 17 18 19 20 16 H 0.000000 17 H 3.768377 0.000000 18 O 2.076404 3.295354 0.000000 19 O 2.076717 2.109649 2.304029 0.000000 20 C 5.245090 4.589868 4.213376 3.917390 0.000000 21 H 5.279159 5.108214 4.629291 4.077324 1.087072 22 C 5.025080 4.848297 3.590534 4.137203 1.466763 23 H 4.707274 5.346637 3.429091 4.258020 2.205702 21 22 23 21 H 0.000000 22 C 2.205204 0.000000 23 H 2.518322 1.086815 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): 1.7756779 0.6531175 0.6386610 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17411 -19.17360 -10.29064 -10.23230 -10.23135 Alpha occ. eigenvalues -- -10.18265 -10.18170 -10.17820 -10.17794 -10.17553 Alpha occ. eigenvalues -- -10.17516 -1.10602 -1.01069 -0.82762 -0.76659 Alpha occ. eigenvalues -- -0.73198 -0.73117 -0.64688 -0.61022 -0.60943 Alpha occ. eigenvalues -- -0.57885 -0.53575 -0.50104 -0.49640 -0.47933 Alpha occ. eigenvalues -- -0.44865 -0.43877 -0.43389 -0.41139 -0.40562 Alpha occ. eigenvalues -- -0.38520 -0.38276 -0.36311 -0.36117 -0.34881 Alpha occ. eigenvalues -- -0.33612 -0.32475 -0.30970 -0.29566 -0.20251 Alpha occ. eigenvalues -- -0.19133 Alpha virt. eigenvalues -- -0.01500 0.04036 0.08808 0.09432 0.11576 Alpha virt. eigenvalues -- 0.12134 0.12691 0.14009 0.14417 0.14632 Alpha virt. eigenvalues -- 0.15833 0.16366 0.17174 0.17537 0.18481 Alpha virt. eigenvalues -- 0.19513 0.20129 0.21653 0.23584 0.25853 Alpha virt. eigenvalues -- 0.27302 0.32563 0.34361 0.39288 0.40758 Alpha virt. eigenvalues -- 0.45697 0.48141 0.48547 0.49324 0.52794 Alpha virt. eigenvalues -- 0.54451 0.54690 0.55200 0.55674 0.57851 Alpha virt. eigenvalues -- 0.59283 0.59627 0.60989 0.62354 0.63425 Alpha virt. eigenvalues -- 0.64106 0.65104 0.67061 0.69390 0.70867 Alpha virt. eigenvalues -- 0.72393 0.73673 0.75749 0.76619 0.80479 Alpha virt. eigenvalues -- 0.81782 0.82063 0.82712 0.83695 0.83760 Alpha virt. eigenvalues -- 0.85373 0.85677 0.86389 0.89421 0.90323 Alpha virt. eigenvalues -- 0.91705 0.93373 0.95068 0.95533 0.97844 Alpha virt. eigenvalues -- 1.00964 1.02793 1.05439 1.05683 1.07173 Alpha virt. eigenvalues -- 1.08511 1.09229 1.13817 1.17670 1.21696 Alpha virt. eigenvalues -- 1.25357 1.28155 1.31550 1.33974 1.35104 Alpha virt. eigenvalues -- 1.37659 1.40146 1.40390 1.41403 1.43664 Alpha virt. eigenvalues -- 1.48093 1.51558 1.53014 1.53678 1.65558 Alpha virt. eigenvalues -- 1.68211 1.69448 1.72314 1.77536 1.79806 Alpha virt. eigenvalues -- 1.80639 1.83806 1.87049 1.87202 1.87922 Alpha virt. eigenvalues -- 1.88387 1.88641 1.90378 1.92812 1.93103 Alpha virt. eigenvalues -- 1.94649 1.94733 1.96469 2.00380 2.02541 Alpha virt. eigenvalues -- 2.03000 2.05438 2.07029 2.08288 2.08727 Alpha virt. eigenvalues -- 2.11460 2.12859 2.17482 2.18842 2.24888 Alpha virt. eigenvalues -- 2.25398 2.32680 2.33791 2.35308 2.38209 Alpha virt. eigenvalues -- 2.39081 2.39430 2.42477 2.43943 2.44809 Alpha virt. eigenvalues -- 2.45159 2.46016 2.47141 2.48607 2.49588 Alpha virt. eigenvalues -- 2.51163 2.51732 2.54039 2.56701 2.56997 Alpha virt. eigenvalues -- 2.59904 2.62519 2.64070 2.67030 2.67511 Alpha virt. eigenvalues -- 2.68075 2.70639 2.72810 2.76664 2.79940 Alpha virt. eigenvalues -- 2.82413 2.82967 2.83626 2.88846 2.89738 Alpha virt. eigenvalues -- 2.94354 3.01884 3.02057 3.03184 3.14789 Alpha virt. eigenvalues -- 3.23748 3.25485 3.26261 3.26765 3.27443 Alpha virt. eigenvalues -- 3.28123 3.32357 3.40543 3.43333 3.49073 Alpha virt. eigenvalues -- 3.53041 3.71957 3.77292 3.95490 4.08456 Alpha virt. eigenvalues -- 4.17131 4.24466 4.26114 4.32433 4.44113 Alpha virt. eigenvalues -- 4.52250 4.53398 4.61244 4.76949 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895715 -0.041103 0.000353 0.370505 -0.028360 0.003863 2 C -0.041103 4.899103 0.370506 0.000334 0.370809 -0.029747 3 H 0.000353 0.370506 0.634305 0.000013 -0.050872 -0.005038 4 H 0.370505 0.000334 0.000013 0.634942 0.003753 -0.000154 5 C -0.028360 0.370809 -0.050872 0.003753 4.932108 0.371783 6 H 0.003863 -0.029747 -0.005038 -0.000154 0.371783 0.640341 7 H 0.001564 -0.042181 0.002565 0.000063 0.368890 -0.038415 8 C 0.374069 -0.029017 0.003716 -0.050282 0.373688 -0.032991 9 H -0.043017 0.001866 0.000069 0.002453 -0.036688 -0.007671 10 H -0.029844 0.003973 -0.000152 -0.005030 -0.033166 -0.000095 11 C -0.000369 0.002061 0.000021 -0.000003 -0.000125 0.000000 12 C 0.000034 0.000056 0.000000 0.000001 -0.000001 -0.000001 13 C 0.000880 -0.000044 0.000002 -0.000023 -0.000062 -0.000002 14 H -0.000015 0.000225 0.000015 0.000000 0.000011 0.000025 15 H 0.000009 0.000078 -0.000002 -0.000001 -0.000001 0.000000 16 H 0.000001 -0.000001 0.000000 0.000000 0.000000 0.000000 17 H 0.000028 -0.000004 0.000000 0.000004 -0.000003 0.000000 18 O 0.000023 -0.000623 -0.000008 0.000000 0.000012 0.000001 19 O -0.000138 -0.000024 0.000000 0.000002 0.000003 0.000000 20 C 0.656840 -0.035971 0.005032 -0.033638 -0.026776 0.000827 21 H -0.048070 0.005954 -0.000176 -0.008869 -0.000081 0.000009 22 C -0.035692 0.656318 -0.032909 0.005026 -0.039287 0.003511 23 H 0.005898 -0.046916 -0.008875 -0.000174 0.006434 -0.000156 7 8 9 10 11 12 1 C 0.001564 0.374069 -0.043017 -0.029844 -0.000369 0.000034 2 C -0.042181 -0.029017 0.001866 0.003973 0.002061 0.000056 3 H 0.002565 0.003716 0.000069 -0.000152 0.000021 0.000000 4 H 0.000063 -0.050282 0.002453 -0.005030 -0.000003 0.000001 5 C 0.368890 0.373688 -0.036688 -0.033166 -0.000125 -0.000001 6 H -0.038415 -0.032991 -0.007671 -0.000095 0.000000 -0.000001 7 H 0.639862 -0.037118 0.006943 -0.007705 0.000003 0.000000 8 C -0.037118 4.942311 0.360018 0.369365 -0.001050 0.000012 9 H 0.006943 0.360018 0.641816 -0.036681 0.003530 -0.000041 10 H -0.007705 0.369365 -0.036681 0.640982 0.000016 0.000000 11 C 0.000003 -0.001050 0.003530 0.000016 4.757066 -0.058186 12 C 0.000000 0.000012 -0.000041 0.000000 -0.058186 4.532786 13 C 0.000000 -0.001870 0.004936 0.000036 0.624675 -0.059288 14 H 0.000001 -0.000005 0.000149 -0.000001 0.383522 0.006144 15 H 0.000000 0.000002 0.000009 0.000000 0.004710 0.378587 16 H 0.000000 0.000000 -0.000003 0.000000 0.006785 0.361844 17 H 0.000000 0.000004 0.000506 -0.000001 -0.041120 0.006131 18 O 0.000000 0.000020 -0.000141 0.000000 0.246443 0.262965 19 O 0.000000 0.000041 -0.000229 -0.000001 -0.045993 0.264612 20 C 0.003790 -0.039938 -0.007360 0.003546 -0.000192 0.000233 21 H 0.000008 0.006447 -0.000169 -0.000154 0.000010 -0.000022 22 C -0.007442 -0.026160 0.003183 0.000783 0.000823 0.000421 23 H -0.000179 -0.000073 0.000004 0.000009 -0.000047 -0.000014 13 14 15 16 17 18 1 C 0.000880 -0.000015 0.000009 0.000001 0.000028 0.000023 2 C -0.000044 0.000225 0.000078 -0.000001 -0.000004 -0.000623 3 H 0.000002 0.000015 -0.000002 0.000000 0.000000 -0.000008 4 H -0.000023 0.000000 -0.000001 0.000000 0.000004 0.000000 5 C -0.000062 0.000011 -0.000001 0.000000 -0.000003 0.000012 6 H -0.000002 0.000025 0.000000 0.000000 0.000000 0.000001 7 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 8 C -0.001870 -0.000005 0.000002 0.000000 0.000004 0.000020 9 H 0.004936 0.000149 0.000009 -0.000003 0.000506 -0.000141 10 H 0.000036 -0.000001 0.000000 0.000000 -0.000001 0.000000 11 C 0.624675 0.383522 0.004710 0.006785 -0.041120 0.246443 12 C -0.059288 0.006144 0.378587 0.361844 0.006131 0.262965 13 C 4.758707 -0.041228 0.004331 0.007249 0.383246 -0.045296 14 H -0.041228 0.562626 -0.000202 -0.000087 0.000979 -0.033696 15 H 0.004331 -0.000202 0.634922 -0.070893 -0.000208 -0.033429 16 H 0.007249 -0.000087 -0.070893 0.706486 -0.000063 -0.052593 17 H 0.383246 0.000979 -0.000208 -0.000063 0.562167 0.002744 18 O -0.045296 -0.033696 -0.033429 -0.052593 0.002744 8.181649 19 O 0.249193 0.002755 -0.032974 -0.052763 -0.033543 -0.041433 20 C 0.001049 -0.000014 0.000275 0.000006 0.000000 -0.000192 21 H 0.000014 0.000000 0.000159 -0.000001 -0.000001 -0.000009 22 C -0.000830 0.000051 0.000265 0.000028 -0.000005 0.001054 23 H -0.000029 -0.000001 0.000440 0.000003 -0.000001 0.000445 19 20 21 22 23 1 C -0.000138 0.656840 -0.048070 -0.035692 0.005898 2 C -0.000024 -0.035971 0.005954 0.656318 -0.046916 3 H 0.000000 0.005032 -0.000176 -0.032909 -0.008875 4 H 0.000002 -0.033638 -0.008869 0.005026 -0.000174 5 C 0.000003 -0.026776 -0.000081 -0.039287 0.006434 6 H 0.000000 0.000827 0.000009 0.003511 -0.000156 7 H 0.000000 0.003790 0.000008 -0.007442 -0.000179 8 C 0.000041 -0.039938 0.006447 -0.026160 -0.000073 9 H -0.000229 -0.007360 -0.000169 0.003183 0.000004 10 H -0.000001 0.003546 -0.000154 0.000783 0.000009 11 C -0.045993 -0.000192 0.000010 0.000823 -0.000047 12 C 0.264612 0.000233 -0.000022 0.000421 -0.000014 13 C 0.249193 0.001049 0.000014 -0.000830 -0.000029 14 H 0.002755 -0.000014 0.000000 0.000051 -0.000001 15 H -0.032974 0.000275 0.000159 0.000265 0.000440 16 H -0.052763 0.000006 -0.000001 0.000028 0.000003 17 H -0.033543 0.000000 -0.000001 -0.000005 -0.000001 18 O -0.041433 -0.000192 -0.000009 0.001054 0.000445 19 O 8.177923 0.000204 -0.000017 0.000013 -0.000006 20 C 0.000204 4.782606 0.370942 0.435682 -0.047603 21 H -0.000017 0.370942 0.650726 -0.047171 -0.005598 22 C 0.000013 0.435682 -0.047171 4.775652 0.371006 23 H -0.000006 -0.047603 -0.005598 0.371006 0.647902 Mulliken charges: 1 1 C -0.083176 2 C -0.085652 3 H 0.081434 4 H 0.081077 5 C -0.212069 6 H 0.093912 7 H 0.109351 8 C -0.211189 9 H 0.106517 10 H 0.094120 11 C 0.117421 12 C 0.303727 13 C 0.114354 14 H 0.118746 15 H 0.113922 16 H 0.094001 17 H 0.119139 18 O -0.487937 19 O -0.487626 20 C -0.069350 21 H 0.076068 22 C -0.064322 23 H 0.077532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002098 2 C -0.004218 5 C -0.008807 8 C -0.010552 11 C 0.236167 12 C 0.511650 13 C 0.233493 18 O -0.487937 19 O -0.487626 20 C 0.006718 22 C 0.013209 APT charges: 1 1 C -0.414124 2 C -0.290345 3 H 0.461770 4 H 0.526658 5 C -0.994379 6 H 0.416664 7 H 0.583080 8 C -0.699046 9 H 0.127252 10 H 0.603512 11 C -0.336475 12 C -0.513750 13 C -0.302703 14 H 0.446286 15 H 0.270565 16 H 0.617992 17 H 0.478300 18 O -0.331365 19 O -0.322882 20 C -0.544215 21 H 0.450167 22 C -0.594271 23 H 0.361311 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.112534 2 C 0.171425 5 C 0.005364 8 C 0.031718 11 C 0.109811 12 C 0.374807 13 C 0.175597 18 O -0.331365 19 O -0.322882 20 C -0.094048 22 C -0.232960 Electronic spatial extent (au): = 1998.7217 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0978 Y= -0.0352 Z= -0.9259 Tot= 0.9317 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.8086 YY= -65.5456 ZZ= -59.9265 XY= -0.4412 XZ= 3.5846 YZ= 0.1322 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3817 YY= -2.1187 ZZ= 3.5004 XY= -0.4412 XZ= 3.5846 YZ= 0.1322 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.6237 YYY= 0.3488 ZZZ= -6.9601 XYY= -1.8136 XXY= -0.3016 XXZ= 0.3504 XZZ= 18.3176 YZZ= 1.2348 YYZ= -4.8705 XYZ= -1.3197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1650.9793 YYYY= -451.3131 ZZZZ= -475.7143 XXXY= -13.0871 XXXZ= 157.2296 YYYX= -11.6855 YYYZ= 4.2637 ZZZX= 119.9778 ZZZY= 6.3546 XXYY= -375.3971 XXZZ= -374.2550 YYZZ= -146.6101 XXYZ= -0.1209 YYXZ= 34.9549 ZZXY= -3.0911 N-N= 5.951019808464D+02 E-N=-2.355312963233D+03 KE= 4.958802180194D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.870 -0.991 176.350 33.393 0.996 137.288 This type of calculation cannot be archived. "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 2 days 7 hours 2 minutes 57.3 seconds. File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 8 Scr= 2 Normal termination of Gaussian 09 at Mon Jan 29 02:55:49 2018.