Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10026154/Gau-10307.inp" -scrdir="/home/scan-user-1/run/10026154/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10308. 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 14-Feb-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3657599.cx1b/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=4,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=4,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=4,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------- exo IRC ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.10993 -0.70266 -0.72735 C 1.19511 -1.36458 0.07728 C 1.193 1.36447 0.07912 C 2.10925 0.70509 -0.72622 H 2.64977 -1.24227 -1.50311 H 2.64857 1.2465 -1.50107 C 0.79269 -0.78046 1.41604 H -0.18075 -1.1854 1.71388 H 1.50763 -1.14375 2.16734 C 0.79233 0.77772 1.41739 H -0.18093 1.18165 1.71705 H 1.50806 1.14007 2.16836 H 1.08729 2.44471 -0.01025 H 1.08997 -2.44467 -0.01444 C -0.75835 0.69549 -0.97006 H -0.5069 1.34607 -1.7911 C -0.75872 -0.69372 -0.97172 H -0.50563 -1.34314 -1.79308 O -1.8157 -1.14801 -0.18674 O -1.81602 1.14787 -0.18441 C -2.40438 -0.00071 0.41851 H -3.48771 -0.00074 0.23958 H -2.20077 -0.00186 1.49813 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 2.109926 -0.702664 -0.727354 2 6 0 1.195110 -1.364576 0.077283 3 6 0 1.192998 1.364472 0.079124 4 6 0 2.109254 0.705091 -0.726222 5 1 0 2.649774 -1.242273 -1.503111 6 1 0 2.648568 1.246504 -1.501070 7 6 0 0.792686 -0.780456 1.416039 8 1 0 -0.180745 -1.185399 1.713883 9 1 0 1.507630 -1.143747 2.167341 10 6 0 0.792326 0.777721 1.417385 11 1 0 -0.180934 1.181652 1.717047 12 1 0 1.508058 1.140069 2.168361 13 1 0 1.087288 2.444713 -0.010254 14 1 0 1.089968 -2.444667 -0.014435 15 6 0 -0.758350 0.695493 -0.970062 16 1 0 -0.506895 1.346070 -1.791097 17 6 0 -0.758717 -0.693722 -0.971716 18 1 0 -0.505627 -1.343139 -1.793084 19 8 0 -1.815700 -1.148007 -0.186736 20 8 0 -1.816015 1.147870 -0.184411 21 6 0 -2.404382 -0.000706 0.418505 22 1 0 -3.487712 -0.000741 0.239575 23 1 0 -2.200765 -0.001861 1.498128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386527 0.000000 3 C 2.400878 2.729049 0.000000 4 C 1.407756 2.401000 1.386683 0.000000 5 H 1.088307 2.151430 3.379465 2.165166 0.000000 6 H 2.165185 3.379568 2.151654 1.088291 2.488778 7 C 2.517003 1.515061 2.558966 2.920528 3.490485 8 H 3.382284 2.145586 3.325876 3.843457 4.285338 9 H 2.989410 2.124800 3.278842 3.486095 3.845311 10 C 2.920191 2.558817 1.515176 2.516868 4.007466 11 H 3.843668 3.326500 2.145671 3.382549 4.925214 12 H 3.484692 3.277772 2.124743 2.988186 4.523138 13 H 3.386149 3.811820 1.089075 2.140867 4.273623 14 H 2.140827 1.089065 3.811681 3.386231 2.468786 15 C 3.200118 3.026024 2.314321 2.877969 3.956563 16 H 3.489500 3.706112 2.527390 2.896385 4.092312 17 C 2.879046 2.316869 3.024834 3.200344 3.493007 18 H 2.896050 2.528090 3.704274 3.488702 3.170302 19 O 3.987623 3.030113 3.928803 4.373818 4.656414 20 O 4.374046 3.930362 3.028288 3.987148 5.234026 21 C 4.710065 3.864313 3.862646 4.709720 5.547845 22 H 5.723740 4.880083 4.878381 5.723372 6.499776 23 H 4.901627 3.925272 3.924037 4.901406 5.837276 6 7 8 9 10 6 H 0.000000 7 C 4.007791 0.000000 8 H 4.924945 1.095563 0.000000 9 H 4.524630 1.098899 1.748705 0.000000 10 C 3.490383 1.558178 2.211022 2.183148 0.000000 11 H 4.285623 2.210975 2.367053 2.908865 1.095533 12 H 3.844062 2.183154 2.909709 2.283816 1.098878 13 H 2.468974 3.538759 4.214056 4.218489 2.214502 14 H 4.273647 2.214550 2.487479 2.574292 3.538712 15 C 3.491801 3.205872 3.327904 4.284947 2.848028 16 H 3.170327 4.061619 4.335850 5.091830 3.507899 17 C 3.956549 2.848815 2.790742 3.897760 3.206038 18 H 4.091512 3.507235 3.525514 4.447238 4.060768 19 O 5.233626 3.083449 2.507355 4.072618 3.617103 20 O 4.655730 3.617347 3.423707 4.672137 3.083213 21 C 5.547306 3.438652 2.833031 4.434953 3.438408 22 H 6.499184 4.507087 3.809597 5.475051 4.506880 23 H 5.836920 3.094139 2.351126 3.937505 3.094004 11 12 13 14 15 11 H 0.000000 12 H 1.748745 0.000000 13 H 2.487424 2.574006 0.000000 14 H 4.214666 4.217787 4.889383 0.000000 15 C 2.791114 3.896659 2.717974 3.766976 0.000000 16 H 3.527089 4.447446 2.630558 4.480646 1.077301 17 C 3.328710 4.284990 3.765889 2.720263 1.389216 18 H 4.336014 5.090609 4.479250 2.631137 2.212974 19 O 3.424056 4.672167 4.622350 3.186522 2.264968 20 O 2.508022 4.072476 3.184541 4.623846 1.393035 21 C 2.833355 4.435149 4.284351 4.286125 2.263235 22 H 3.809955 5.475343 5.193581 5.195426 3.065515 23 H 2.351243 3.938094 4.367177 4.368532 2.942588 16 17 18 19 20 16 H 0.000000 17 C 2.212589 0.000000 18 H 2.689210 1.077238 0.000000 19 O 3.241507 1.392760 2.081999 0.000000 20 O 2.081951 2.264771 3.241924 2.295878 0.000000 21 C 3.208832 2.263007 3.209131 1.424487 1.424398 22 H 3.850039 3.065104 3.850528 2.072097 2.072111 23 H 3.937653 2.942500 3.937588 2.073811 2.073849 21 22 23 21 C 0.000000 22 H 1.098007 0.000000 23 H 1.098657 1.800053 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): 1.9100720 1.0126998 0.9486403 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5273299427 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668906 A.U. after 15 cycles NFock= 15 Conv=0.82D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-01 1.29D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.82D-02 5.02D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-04 1.77D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.41D-07 5.23D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.89D-10 1.94D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.48D-13 6.84D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.29D-16 1.80D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17688 -19.17678 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18645 -10.18640 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51152 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37327 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08377 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19776 Alpha virt. eigenvalues -- 0.20300 0.22883 0.23612 0.24270 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54652 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77535 0.79576 0.79877 0.81067 0.82848 Alpha virt. eigenvalues -- 0.84203 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91381 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02298 Alpha virt. eigenvalues -- 1.02721 1.09206 1.09919 1.11415 1.14919 Alpha virt. eigenvalues -- 1.15182 1.18941 1.20406 1.25129 1.26442 Alpha virt. eigenvalues -- 1.36727 1.37042 1.39833 1.42714 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66106 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79420 1.86000 1.87776 1.88533 Alpha virt. eigenvalues -- 1.90842 1.93559 1.95825 1.97651 1.97836 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01938 2.04155 2.08888 Alpha virt. eigenvalues -- 2.12024 2.14079 2.16028 2.23007 2.25487 Alpha virt. eigenvalues -- 2.26205 2.27982 2.29195 2.30955 2.31853 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52230 2.54540 2.59889 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67570 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80386 2.86686 2.87992 2.94456 Alpha virt. eigenvalues -- 3.10579 3.13118 4.00625 4.10573 4.12767 Alpha virt. eigenvalues -- 4.25201 4.26810 4.36204 4.37019 4.44855 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.905855 0.553620 -0.043917 0.509930 0.367121 -0.051735 2 C 0.553620 4.999106 -0.022709 -0.043977 -0.052125 0.006076 3 C -0.043917 -0.022709 4.999439 0.553207 0.006078 -0.052129 4 C 0.509930 -0.043977 0.553207 4.906638 -0.051766 0.367141 5 H 0.367121 -0.052125 0.006078 -0.051766 0.624236 -0.007408 6 H -0.051735 0.006076 -0.052129 0.367141 -0.007408 0.624204 7 C -0.023536 0.374522 -0.033017 -0.031226 0.005699 -0.000155 8 H 0.003488 -0.033807 0.001383 0.001075 -0.000199 0.000017 9 H -0.005854 -0.039443 0.002391 0.001684 -0.000050 -0.000001 10 C -0.031234 -0.033031 0.374438 -0.023503 -0.000156 0.005697 11 H 0.001072 0.001393 -0.033814 0.003498 0.000017 -0.000199 12 H 0.001693 0.002377 -0.039431 -0.005875 -0.000001 -0.000050 13 H 0.007381 0.000138 0.361909 -0.042418 -0.000145 -0.007992 14 H -0.042415 0.361918 0.000136 0.007378 -0.007996 -0.000145 15 C -0.022804 -0.006313 0.109809 -0.017022 -0.000073 0.000629 16 H 0.002103 0.001042 -0.018693 -0.004218 0.000020 0.000299 17 C -0.016775 0.109514 -0.006332 -0.022867 0.000633 -0.000075 18 H -0.004211 -0.018572 0.001040 0.002111 0.000297 0.000020 19 O 0.000576 -0.010785 -0.000390 0.000475 -0.000014 0.000001 20 O 0.000473 -0.000387 -0.010809 0.000584 0.000001 -0.000014 21 C -0.000126 0.000262 0.000260 -0.000127 0.000000 0.000000 22 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 23 H -0.000061 0.000712 0.000715 -0.000062 0.000000 0.000000 7 8 9 10 11 12 1 C -0.023536 0.003488 -0.005854 -0.031234 0.001072 0.001693 2 C 0.374522 -0.033807 -0.039443 -0.033031 0.001393 0.002377 3 C -0.033017 0.001383 0.002391 0.374438 -0.033814 -0.039431 4 C -0.031226 0.001075 0.001684 -0.023503 0.003498 -0.005875 5 H 0.005699 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 6 H -0.000155 0.000017 -0.000001 0.005697 -0.000199 -0.000050 7 C 5.060533 0.352733 0.375835 0.333672 -0.027677 -0.034050 8 H 0.352733 0.605962 -0.042585 -0.027667 -0.012409 0.004407 9 H 0.375835 -0.042585 0.602115 -0.034072 0.004403 -0.012449 10 C 0.333672 -0.027667 -0.034072 5.060596 0.352765 0.375812 11 H -0.027677 -0.012409 0.004403 0.352765 0.605910 -0.042557 12 H -0.034050 0.004407 -0.012449 0.375812 -0.042557 0.602082 13 H 0.005214 -0.000156 -0.000112 -0.051193 -0.000667 -0.000657 14 H -0.051205 -0.000665 -0.000655 0.005215 -0.000156 -0.000112 15 C -0.014393 0.000553 0.000341 -0.004171 -0.010481 0.002067 16 H 0.000285 -0.000050 0.000003 0.000467 0.000522 -0.000059 17 C -0.004070 -0.010528 0.002061 -0.014443 0.000554 0.000341 18 H 0.000456 0.000522 -0.000059 0.000286 -0.000050 0.000003 19 O -0.004502 0.013093 0.000029 0.000324 0.000122 -0.000028 20 O 0.000317 0.000124 -0.000028 -0.004489 0.013059 0.000029 21 C -0.000447 -0.000292 -0.000014 -0.000443 -0.000289 -0.000014 22 H 0.000065 0.000259 -0.000002 0.000065 0.000258 -0.000002 23 H 0.000526 -0.001805 0.000088 0.000519 -0.001797 0.000088 13 14 15 16 17 18 1 C 0.007381 -0.042415 -0.022804 0.002103 -0.016775 -0.004211 2 C 0.000138 0.361918 -0.006313 0.001042 0.109514 -0.018572 3 C 0.361909 0.000136 0.109809 -0.018693 -0.006332 0.001040 4 C -0.042418 0.007378 -0.017022 -0.004218 -0.022867 0.002111 5 H -0.000145 -0.007996 -0.000073 0.000020 0.000633 0.000297 6 H -0.007992 -0.000145 0.000629 0.000299 -0.000075 0.000020 7 C 0.005214 -0.051205 -0.014393 0.000285 -0.004070 0.000456 8 H -0.000156 -0.000665 0.000553 -0.000050 -0.010528 0.000522 9 H -0.000112 -0.000655 0.000341 0.000003 0.002061 -0.000059 10 C -0.051193 0.005215 -0.004171 0.000467 -0.014443 0.000286 11 H -0.000667 -0.000156 -0.010481 0.000522 0.000554 -0.000050 12 H -0.000657 -0.000112 0.002067 -0.000059 0.000341 0.000003 13 H 0.613637 -0.000004 -0.008924 -0.000385 0.001104 -0.000034 14 H -0.000004 0.613631 0.001095 -0.000033 -0.008883 -0.000375 15 C -0.008924 0.001095 4.923859 0.381029 0.490225 -0.042185 16 H -0.000385 -0.000033 0.381029 0.540804 -0.042174 -0.000191 17 C 0.001104 -0.008883 0.490225 -0.042174 4.923564 0.381022 18 H -0.000034 -0.000375 -0.042185 -0.000191 0.381022 0.540614 19 O -0.000011 0.000523 -0.039173 0.002499 0.230714 -0.036727 20 O 0.000524 -0.000011 0.230567 -0.036741 -0.039167 0.002501 21 C -0.000038 -0.000038 -0.058185 0.005646 -0.058166 0.005652 22 H 0.000000 0.000000 0.003986 0.000082 0.003977 0.000081 23 H 0.000009 0.000009 0.004880 -0.000394 0.004893 -0.000393 19 20 21 22 23 1 C 0.000576 0.000473 -0.000126 0.000006 -0.000061 2 C -0.010785 -0.000387 0.000262 -0.000074 0.000712 3 C -0.000390 -0.010809 0.000260 -0.000074 0.000715 4 C 0.000475 0.000584 -0.000127 0.000006 -0.000062 5 H -0.000014 0.000001 0.000000 0.000000 0.000000 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C -0.004502 0.000317 -0.000447 0.000065 0.000526 8 H 0.013093 0.000124 -0.000292 0.000259 -0.001805 9 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 10 C 0.000324 -0.004489 -0.000443 0.000065 0.000519 11 H 0.000122 0.013059 -0.000289 0.000258 -0.001797 12 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 13 H -0.000011 0.000524 -0.000038 0.000000 0.000009 14 H 0.000523 -0.000011 -0.000038 0.000000 0.000009 15 C -0.039173 0.230567 -0.058185 0.003986 0.004880 16 H 0.002499 -0.036741 0.005646 0.000082 -0.000394 17 C 0.230714 -0.039167 -0.058166 0.003977 0.004893 18 H -0.036727 0.002501 0.005652 0.000081 -0.000393 19 O 8.190449 -0.042480 0.255593 -0.035479 -0.050917 20 O -0.042480 8.190692 0.255716 -0.035491 -0.050921 21 C 0.255593 0.255716 4.669033 0.366206 0.360638 22 H -0.035479 -0.035491 0.366206 0.618374 -0.072758 23 H -0.050917 -0.050921 0.360638 -0.072758 0.665453 Mulliken charges: 1 1 C -0.110649 2 C -0.149456 3 C -0.149490 4 C -0.110666 5 H 0.115831 6 H 0.115820 7 C -0.285579 8 H 0.146546 9 H 0.146373 10 C -0.285455 11 H 0.146521 12 H 0.146384 13 H 0.122819 14 H 0.122790 15 C 0.074684 16 H 0.168136 17 C 0.074878 18 H 0.168191 19 O -0.473893 20 O -0.474050 21 C 0.199173 22 H 0.150514 23 H 0.140578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005182 2 C -0.026666 3 C -0.026671 4 C 0.005154 7 C 0.007340 10 C 0.007450 15 C 0.242820 17 C 0.243069 19 O -0.473893 20 O -0.474050 21 C 0.490265 APT charges: 1 1 C -0.405476 2 C -0.690804 3 C -0.691199 4 C -0.405395 5 H 0.579662 6 H 0.579663 7 C -0.855648 8 H 0.329249 9 H 0.553145 10 C -0.855523 11 H 0.329388 12 H 0.553078 13 H 0.476045 14 H 0.476030 15 C -0.405509 16 H 0.522980 17 C -0.404861 18 H 0.522800 19 O -0.299475 20 O -0.299849 21 C -0.600521 22 H 0.656806 23 H 0.335416 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.174185 2 C -0.214774 3 C -0.215154 4 C 0.174268 7 C 0.026745 10 C 0.026943 15 C 0.117470 17 C 0.117940 19 O -0.299475 20 O -0.299849 21 C 0.391701 Electronic spatial extent (au): = 1462.9237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2917 Y= -0.0011 Z= -0.2507 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0602 YY= -66.2577 ZZ= -61.0978 XY= 0.0033 XZ= -2.5909 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5883 YY= -1.7858 ZZ= 3.3742 XY= 0.0033 XZ= -2.5909 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3397 YYY= 0.0101 ZZZ= -4.5870 XYY= 4.5856 XXY= -0.0159 XXZ= 2.3228 XZZ= -4.2935 YZZ= -0.0057 YYZ= -4.6296 XYZ= 0.0114 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4128 YYYY= -454.0233 ZZZZ= -400.8073 XXXY= 0.0379 XXXZ= -25.2319 YYYX= -0.0023 YYYZ= -0.0032 ZZZX= 1.4139 ZZZY= 0.0233 XXYY= -270.3197 XXZZ= -230.4656 YYZZ= -137.0174 XXYZ= -0.0233 YYXZ= -2.4747 ZZXY= -0.0062 N-N= 6.505273299427D+02 E-N=-2.466023295394D+03 KE= 4.958566687143D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 204.013 0.067 180.115 -8.215 0.014 127.239 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034015 0.000006664 -0.000008698 2 6 -0.000044202 -0.000009580 -0.000009253 3 6 0.000036006 -0.000010996 0.000010338 4 6 -0.000031302 0.000002280 0.000008946 5 1 0.000000942 0.000001685 0.000001462 6 1 -0.000001620 0.000001082 -0.000002170 7 6 0.000002335 0.000002721 0.000017782 8 1 0.000002599 -0.000000380 -0.000010197 9 1 -0.000001903 0.000001279 -0.000000705 10 6 -0.000000054 0.000003014 -0.000008411 11 1 -0.000008921 0.000002328 -0.000002010 12 1 -0.000000330 0.000000300 0.000001887 13 1 -0.000010205 -0.000001801 -0.000007288 14 1 0.000012448 -0.000002199 0.000005549 15 6 -0.000056132 0.000002070 -0.000017195 16 1 0.000014978 0.000000155 0.000011221 17 6 0.000062578 -0.000010505 0.000019128 18 1 -0.000014579 -0.000000201 -0.000013039 19 8 -0.000014576 0.000004999 -0.000002948 20 8 0.000010225 -0.000001344 0.000005017 21 6 0.000002331 0.000004179 -0.000002149 22 1 0.000000212 0.000004312 -0.000000449 23 1 0.000005153 -0.000000061 0.000003182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062578 RMS 0.000015236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2636 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.131604 -0.699413 -0.709952 2 6 0 1.200059 -1.360220 0.088947 3 6 0 1.197909 1.360068 0.090763 4 6 0 2.130930 0.701809 -0.708826 5 1 0 2.680374 -1.242558 -1.477027 6 1 0 2.679156 1.246758 -1.474986 7 6 0 0.814846 -0.780352 1.435783 8 1 0 -0.156764 -1.184872 1.740388 9 1 0 1.535846 -1.144709 2.180653 10 6 0 0.814484 0.777580 1.437122 11 1 0 -0.156945 1.181077 1.743549 12 1 0 1.536274 1.141021 2.181640 13 1 0 1.101311 2.441694 0.005948 14 1 0 1.103987 -2.441692 0.001763 15 6 0 -0.721145 0.700935 -0.940783 16 1 0 -0.496590 1.338045 -1.782139 17 6 0 -0.721538 -0.699210 -0.942457 18 1 0 -0.495357 -1.335153 -1.784171 19 8 0 -1.791860 -1.147157 -0.169375 20 8 0 -1.792169 1.146989 -0.167041 21 6 0 -2.380002 -0.000720 0.436647 22 1 0 -3.463202 -0.000753 0.257749 23 1 0 -2.176489 -0.001886 1.516328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393801 0.000000 3 C 2.398831 2.720289 0.000000 4 C 1.401222 2.398943 1.393979 0.000000 5 H 1.088375 2.158113 3.380729 2.161616 0.000000 6 H 2.161636 3.380821 2.158357 1.088358 2.489317 7 C 2.518845 1.516115 2.556797 2.920313 3.489741 8 H 3.387693 2.144521 3.321614 3.846006 4.290039 9 H 2.984764 2.129421 3.279596 3.480351 3.833816 10 C 2.919972 2.556645 1.516241 2.518703 4.006840 11 H 3.846215 3.322252 2.144614 3.387952 4.929148 12 H 3.478925 3.278508 2.129376 2.983508 4.514007 13 H 3.382391 3.804102 1.089238 2.144346 4.273917 14 H 2.144312 1.089226 3.803961 3.382476 2.471788 15 C 3.186289 2.999955 2.276249 2.861492 3.954119 16 H 3.494027 3.695973 2.525782 2.908721 4.104352 17 C 2.862600 2.278873 2.998740 3.186536 3.486258 18 H 2.908443 2.526586 3.694150 3.493274 3.191893 19 O 3.985759 3.010599 3.910571 4.370122 4.660465 20 O 4.370348 3.912167 3.008725 3.985275 5.237330 21 C 4.707169 3.845253 3.843543 4.706820 5.550829 22 H 5.720701 4.860313 4.858567 5.720330 6.503464 23 H 4.899238 3.909420 3.908160 4.899016 5.838541 6 7 8 9 10 6 H 0.000000 7 C 4.007169 0.000000 8 H 4.928884 1.095649 0.000000 9 H 4.515526 1.098831 1.749393 0.000000 10 C 3.489628 1.557932 2.210545 2.183667 0.000000 11 H 4.290310 2.210498 2.365951 2.909619 1.095619 12 H 3.832529 2.183674 2.910474 2.285730 1.098808 13 H 2.471970 3.536675 4.212246 4.216687 2.213550 14 H 4.273945 2.213610 2.488354 2.572203 3.536634 15 C 3.485017 3.193986 3.326180 4.271274 2.831689 16 H 3.191871 4.069704 4.346124 5.098881 3.520891 17 C 3.954124 2.832505 2.784330 3.879184 3.194161 18 H 4.103583 3.520304 3.543974 4.458912 4.068913 19 O 5.236930 3.083179 2.514390 4.073852 3.616417 20 O 4.659766 3.616657 3.427887 4.673247 3.082927 21 C 5.550281 3.437026 2.836326 4.436681 3.436777 22 H 6.502862 4.505245 3.812203 5.476923 4.505032 23 H 5.838181 3.092019 2.351372 3.940661 3.091886 11 12 13 14 15 11 H 0.000000 12 H 1.749434 0.000000 13 H 2.488297 2.571883 0.000000 14 H 4.212864 4.215989 4.883388 0.000000 15 C 2.784690 3.878034 2.692190 3.754412 0.000000 16 H 3.545487 4.459025 2.639807 4.475553 1.078987 17 C 3.326992 4.271317 3.753335 2.694501 1.400147 18 H 4.346349 5.097708 4.474198 2.640435 2.215387 19 O 3.428250 4.673276 4.613136 3.176640 2.270891 20 O 2.515050 4.073681 3.174651 4.614634 1.394536 21 C 2.836656 4.436867 4.274391 4.276172 2.267473 22 H 3.812566 5.477205 5.183023 5.184875 3.073714 23 H 2.351508 3.941255 4.358475 4.359826 2.940982 16 17 18 19 20 16 H 0.000000 17 C 2.214967 0.000000 18 H 2.673199 1.078918 0.000000 19 O 3.233413 1.394239 2.079382 0.000000 20 O 2.079318 2.270676 3.233861 2.294147 0.000000 21 C 3.203520 2.267227 3.203846 1.423899 1.423805 22 H 3.841133 3.073281 3.841635 2.071245 2.071258 23 H 3.936668 2.940879 3.936636 2.073928 2.073969 21 22 23 21 C 0.000000 22 H 1.097874 0.000000 23 H 1.098695 1.799903 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): 1.9150616 1.0171056 0.9525295 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.1797161681 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.041995 -0.000035 0.035532 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489054659 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 1.29D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.91D-02 4.70D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.74D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.64D-07 5.15D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.84D-10 1.95D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.53D-13 6.92D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.28D-16 1.80D-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 0.000005819 0.000892362 -0.000532072 2 6 -0.004631402 0.001008052 -0.001706910 3 6 -0.004560505 -0.001031432 -0.001692997 4 6 -0.000060193 -0.000881750 -0.000516376 5 1 0.000170955 0.000014434 0.000213867 6 1 0.000168117 -0.000011592 0.000210190 7 6 0.000051679 0.000008690 0.000253400 8 1 0.000059811 0.000014476 0.000122562 9 1 0.000097102 -0.000011158 -0.000125015 10 6 0.000048684 -0.000003025 0.000225333 11 1 0.000048431 -0.000012675 0.000130695 12 1 0.000098560 0.000013279 -0.000123211 13 1 -0.000152361 -0.000084569 -0.000047321 14 1 -0.000129862 0.000080222 -0.000034575 15 6 0.003807695 0.002077224 0.002237664 16 1 -0.000283486 -0.000426250 0.000111201 17 6 0.003921650 -0.002088441 0.002267775 18 1 -0.000314943 0.000426636 0.000086389 19 8 0.000499134 0.000302567 -0.000446721 20 8 0.000526528 -0.000296572 -0.000435908 21 6 0.000540403 0.000005189 -0.000171614 22 1 0.000052759 0.000004499 -0.000024426 23 1 0.000035427 -0.000000168 -0.000001930 ------------------------------------------------------------------- Cartesian Forces: Max 0.004631402 RMS 0.001223784 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 = 0.000002473 at pt 44 Maximum DWI gradient std dev = 0.051348345 at pt 27 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 = 0.26356 NET REACTION COORDINATE UP TO THIS POINT = 0.26356 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.131239 -0.696040 -0.711628 2 6 0 1.182404 -1.355956 0.081906 3 6 0 1.180402 1.355811 0.083824 4 6 0 2.130453 0.698437 -0.710542 5 1 0 2.689710 -1.243044 -1.468878 6 1 0 2.688263 1.247276 -1.466937 7 6 0 0.814936 -0.780228 1.436695 8 1 0 -0.155021 -1.184187 1.747365 9 1 0 1.541398 -1.145779 2.175453 10 6 0 0.814556 0.777479 1.438027 11 1 0 -0.155261 1.180391 1.750461 12 1 0 1.541702 1.142128 2.176537 13 1 0 1.094159 2.438880 0.004064 14 1 0 1.097095 -2.438938 0.000043 15 6 0 -0.706436 0.707056 -0.930769 16 1 0 -0.507756 1.329629 -1.790810 17 6 0 -0.706580 -0.705418 -0.932346 18 1 0 -0.507034 -1.326551 -1.793220 19 8 0 -1.790359 -1.146345 -0.170728 20 8 0 -1.790606 1.146199 -0.168377 21 6 0 -2.377898 -0.000718 0.435929 22 1 0 -3.460902 -0.000678 0.256678 23 1 0 -2.174905 -0.001864 1.515773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401953 0.000000 3 C 2.397275 2.711769 0.000000 4 C 1.394478 2.397353 1.402054 0.000000 5 H 1.088361 2.165560 3.382742 2.158052 0.000000 6 H 2.158065 3.382801 2.165706 1.088352 2.490321 7 C 2.520919 1.517218 2.554700 2.920216 3.488743 8 H 3.392922 2.142887 3.316974 3.848243 4.294203 9 H 2.980841 2.134477 3.280730 3.475211 3.822202 10 C 2.919919 2.554589 1.517293 2.520750 4.006096 11 H 3.848501 3.317602 2.143000 3.393126 4.932650 12 H 3.473890 3.279787 2.134396 2.979717 4.505110 13 H 3.378679 3.796660 1.089420 2.147954 4.274564 14 H 2.147934 1.089417 3.796588 3.378740 2.474735 15 C 3.173185 2.974769 2.238401 2.845437 3.953006 16 H 3.497465 3.684572 2.522858 2.919850 4.116561 17 C 2.846405 2.240573 2.973545 3.173131 3.480186 18 H 2.920251 2.524116 3.683178 3.497014 3.214240 19 O 3.984254 2.990833 3.892429 4.366622 4.665358 20 O 4.366902 3.893868 2.989052 3.983609 5.241471 21 C 4.704537 3.825932 3.824349 4.704087 5.554486 22 H 5.717795 4.840208 4.838558 5.717300 6.507768 23 H 4.897558 3.893722 3.892537 4.897245 5.840646 6 7 8 9 10 6 H 0.000000 7 C 4.006396 0.000000 8 H 4.932344 1.095681 0.000000 9 H 4.506553 1.098698 1.750021 0.000000 10 C 3.488596 1.557708 2.209957 2.184266 0.000000 11 H 4.294386 2.209923 2.364581 2.910385 1.095673 12 H 3.821068 2.184263 2.911151 2.287908 1.098684 13 H 2.474859 3.534551 4.210246 4.214823 2.212392 14 H 4.274578 2.212443 2.489042 2.569450 3.534539 15 C 3.478979 3.182998 3.324645 4.258448 2.815950 16 H 3.213442 4.076493 4.354581 5.104696 3.532529 17 C 3.952690 2.816552 2.777461 3.860795 3.183003 18 H 4.115941 3.532481 3.560888 4.469801 4.076089 19 O 5.240958 3.083086 2.520882 4.074945 3.615906 20 O 4.664413 3.616107 3.431604 4.674287 3.082752 21 C 5.553771 3.435602 2.839304 4.438242 3.435339 22 H 6.506955 4.503658 3.814668 5.478683 4.503405 23 H 5.840147 3.090511 2.351905 3.943936 3.090356 11 12 13 14 15 11 H 0.000000 12 H 1.750054 0.000000 13 H 2.488925 2.569338 0.000000 14 H 4.210927 4.214123 4.877820 0.000000 15 C 2.777920 3.859892 2.667446 3.743850 0.000000 16 H 3.561899 4.469370 2.649177 4.470436 1.080158 17 C 3.325309 4.258327 3.742477 2.669773 1.412475 18 H 4.355018 5.103985 4.469062 2.650740 2.217914 19 O 3.431941 4.674334 4.604871 3.168178 2.277641 20 O 2.521401 4.074667 3.165854 4.606559 1.396250 21 C 2.839565 4.438364 4.265363 4.267375 2.272134 22 H 3.814915 5.478860 5.173378 5.175550 3.081883 23 H 2.351971 3.944426 4.350779 4.352328 2.940160 16 17 18 19 20 16 H 0.000000 17 C 2.217636 0.000000 18 H 2.656182 1.080152 0.000000 19 O 3.224932 1.396086 2.076506 0.000000 20 O 2.076449 2.277552 3.225239 2.292545 0.000000 21 C 3.197752 2.272021 3.197979 1.423270 1.423205 22 H 3.831840 3.081676 3.832148 2.070252 2.070237 23 H 3.935194 2.940112 3.935229 2.074127 2.074149 21 22 23 21 C 0.000000 22 H 1.097738 0.000000 23 H 1.098759 1.799753 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): 1.9196876 1.0213878 0.9562718 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.7869193078 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000002 0.000003 -0.000036 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490274349 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.25D-01 1.27D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.01D-02 4.35D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.46D-04 1.78D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.91D-07 5.94D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.02D-10 1.90D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.71D-13 6.48D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.29D-16 1.67D-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 -0.000166824 0.001759858 -0.001013705 2 6 -0.009613986 0.002225803 -0.003712498 3 6 -0.009603385 -0.002226007 -0.003706799 4 6 -0.000177171 -0.001756655 -0.001020067 5 1 0.000395071 0.000001567 0.000427041 6 1 0.000394123 -0.000000921 0.000425469 7 6 0.000081386 0.000046948 0.000485943 8 1 0.000097540 0.000033429 0.000303280 9 1 0.000233934 -0.000043711 -0.000252200 10 6 0.000077149 -0.000043837 0.000485300 11 1 0.000096594 -0.000033830 0.000301829 12 1 0.000232516 0.000045136 -0.000250710 13 1 -0.000307012 -0.000156637 -0.000079849 14 1 -0.000308771 0.000159673 -0.000080568 15 6 0.008056943 0.003775310 0.005102258 16 1 -0.000538739 -0.000607268 -0.000106095 17 6 0.008071782 -0.003803268 0.005087224 18 1 -0.000544045 0.000618114 -0.000092232 19 8 0.001103127 0.000570867 -0.000920870 20 8 0.001112915 -0.000566110 -0.000917224 21 6 0.001138320 0.000000932 -0.000392672 22 1 0.000107101 0.000000493 -0.000055974 23 1 0.000061434 0.000000116 -0.000016878 ------------------------------------------------------------------- Cartesian Forces: Max 0.009613986 RMS 0.002555388 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 = 0.000001826 at pt 35 Maximum DWI gradient std dev = 0.025112713 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 = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 0.52704 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.130815 -0.692738 -0.713407 2 6 0 1.164674 -1.351764 0.074974 3 6 0 1.162682 1.351624 0.076898 4 6 0 2.130019 0.695141 -0.712333 5 1 0 2.699245 -1.243703 -1.460263 6 1 0 2.697777 1.247942 -1.458331 7 6 0 0.815088 -0.780114 1.437571 8 1 0 -0.153221 -1.183457 1.754228 9 1 0 1.546861 -1.146923 2.170232 10 6 0 0.814702 0.777370 1.438901 11 1 0 -0.153471 1.179651 1.757294 12 1 0 1.547129 1.143298 2.171328 13 1 0 1.087386 2.436107 0.002466 14 1 0 1.090275 -2.436152 -0.001578 15 6 0 -0.691654 0.713448 -0.920861 16 1 0 -0.518353 1.320864 -1.798657 17 6 0 -0.691790 -0.711837 -0.922443 18 1 0 -0.517661 -1.317768 -1.801063 19 8 0 -1.788814 -1.145598 -0.171992 20 8 0 -1.789052 1.145456 -0.169636 21 6 0 -2.375789 -0.000716 0.435179 22 1 0 -3.458561 -0.000670 0.255348 23 1 0 -2.173613 -0.001863 1.515260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410422 0.000000 3 C 2.396096 2.703389 0.000000 4 C 1.387880 2.396157 1.410530 0.000000 5 H 1.088333 2.173371 3.385205 2.154655 0.000000 6 H 2.154669 3.385248 2.173521 1.088325 2.491647 7 C 2.522990 1.518441 2.552755 2.920189 3.487464 8 H 3.398065 2.141277 3.312351 3.850485 4.298040 9 H 2.977022 2.139657 3.282130 3.470223 3.810230 10 C 2.919898 2.552644 1.518522 2.522821 4.005171 11 H 3.850736 3.312970 2.141393 3.398255 4.935921 12 H 3.468921 3.281205 2.139588 2.975920 4.495954 13 H 3.375039 3.789353 1.089639 2.151507 4.275356 14 H 2.151492 1.089630 3.789281 3.375091 2.477596 15 C 3.160179 2.950041 2.200308 2.829428 3.952164 16 H 3.500065 3.672331 2.518835 2.930103 4.128493 17 C 2.830400 2.202455 2.948834 3.160117 3.474371 18 H 2.930543 2.520103 3.670959 3.499621 3.235756 19 O 3.982676 2.970957 3.874196 4.363204 4.670326 20 O 4.363485 3.875621 2.969177 3.982012 5.245818 21 C 4.701875 3.806567 3.804992 4.701415 5.558209 22 H 5.714768 4.819989 4.818343 5.714262 6.512068 23 H 4.896158 3.878249 3.877070 4.895838 5.843000 6 7 8 9 10 6 H 0.000000 7 C 4.005468 0.000000 8 H 4.935628 1.095709 0.000000 9 H 4.497383 1.098559 1.750620 0.000000 10 C 3.487315 1.557485 2.209332 2.184904 0.000000 11 H 4.298200 2.209300 2.363110 2.911115 1.095702 12 H 3.809116 2.184901 2.911863 2.290221 1.098545 13 H 2.477705 3.532385 4.208208 4.212888 2.211133 14 H 4.275365 2.211186 2.489655 2.566582 3.532371 15 C 3.473155 3.172254 3.323290 4.245796 2.800298 16 H 3.234909 4.082320 4.362102 5.109516 3.543191 17 C 3.951845 2.800894 2.770749 3.842590 3.172255 18 H 4.127878 3.543168 3.576444 4.479131 4.081931 19 O 5.245303 3.082949 2.527236 4.075873 3.615395 20 O 4.669354 3.615588 3.435263 4.675285 3.082598 21 C 5.557481 3.434231 2.842283 4.439749 3.433964 22 H 6.511239 4.502139 3.817185 5.480413 4.501880 23 H 5.842491 3.089343 2.352712 3.947413 3.089185 11 12 13 14 15 11 H 0.000000 12 H 1.750653 0.000000 13 H 2.489544 2.566453 0.000000 14 H 4.208868 4.212208 4.872262 0.000000 15 C 2.771191 3.841686 2.642929 3.733675 0.000000 16 H 3.577411 4.478674 2.658234 4.464566 1.081441 17 C 3.323930 4.245669 3.732355 2.645186 1.425286 18 H 4.362527 5.108825 4.463235 2.659772 2.220555 19 O 3.435590 4.675330 4.596909 3.159703 2.284867 20 O 2.527717 4.075563 3.157419 4.598552 1.398303 21 C 2.842525 4.439849 4.256633 4.258603 2.277099 22 H 3.817410 5.480563 5.164055 5.166187 3.090179 23 H 2.352771 3.947878 4.343542 4.345057 2.939822 16 17 18 19 20 16 H 0.000000 17 C 2.220294 0.000000 18 H 2.638633 1.081409 0.000000 19 O 3.216138 1.398138 2.073486 0.000000 20 O 2.073439 2.284784 3.216436 2.291055 0.000000 21 C 3.191655 2.276990 3.191871 1.422656 1.422593 22 H 3.822331 3.089980 3.822625 2.069187 2.069174 23 H 3.933387 2.939772 3.933418 2.074371 2.074392 21 22 23 21 C 0.000000 22 H 1.097605 0.000000 23 H 1.098840 1.799576 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): 1.9241674 1.0256510 0.9599551 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.3820125771 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000027 0.000001 -0.000003 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.492383436 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-01 1.29D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.10D-02 3.72D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.52D-04 2.16D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.16D-07 6.40D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.25D-10 2.30D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.87D-13 6.36D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.35D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 -0.000352345 0.002614940 -0.001566747 2 6 -0.014908380 0.003452573 -0.005770307 3 6 -0.014906966 -0.003450327 -0.005770962 4 6 -0.000357755 -0.002610005 -0.001574340 5 1 0.000647172 -0.000023105 0.000671040 6 1 0.000646172 0.000023363 0.000670695 7 6 0.000149129 0.000083579 0.000723107 8 1 0.000142915 0.000056377 0.000470833 9 1 0.000367039 -0.000080170 -0.000388078 10 6 0.000144501 -0.000080302 0.000720624 11 1 0.000142328 -0.000056973 0.000469163 12 1 0.000365104 0.000082070 -0.000387802 13 1 -0.000467790 -0.000228205 -0.000110323 14 1 -0.000470871 0.000228471 -0.000111822 15 6 0.012391631 0.005652157 0.007958809 16 1 -0.000729796 -0.000802973 -0.000250767 17 6 0.012392285 -0.005671653 0.007950784 18 1 -0.000732769 0.000803725 -0.000251039 19 8 0.001747609 0.000801428 -0.001345226 20 8 0.001756477 -0.000797197 -0.001340809 21 6 0.001784599 0.000001880 -0.000638504 22 1 0.000167171 0.000000438 -0.000101391 23 1 0.000082542 -0.000000090 -0.000026937 ------------------------------------------------------------------- Cartesian Forces: Max 0.014908380 RMS 0.003943730 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 = 0.000000584 at pt 72 Maximum DWI gradient std dev = 0.012469282 at pt 23 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 = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 0.79054 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.130310 -0.689577 -0.715243 2 6 0 1.146803 -1.347610 0.068053 3 6 0 1.144810 1.347471 0.069974 4 6 0 2.129509 0.691986 -0.714176 5 1 0 2.709039 -1.244547 -1.451096 6 1 0 2.707559 1.248790 -1.449165 7 6 0 0.815272 -0.779997 1.438400 8 1 0 -0.151369 -1.182667 1.761000 9 1 0 1.552281 -1.148185 2.164857 10 6 0 0.814881 0.777258 1.439726 11 1 0 -0.151625 1.178852 1.764045 12 1 0 1.552524 1.144586 2.165952 13 1 0 1.080685 2.433292 0.000968 14 1 0 1.083532 -2.433331 -0.003097 15 6 0 -0.676894 0.719947 -0.911077 16 1 0 -0.527749 1.312014 -1.805253 17 6 0 -0.677033 -0.718358 -0.912671 18 1 0 -0.527092 -1.308909 -1.807676 19 8 0 -1.787216 -1.144914 -0.173175 20 8 0 -1.787446 1.144776 -0.170815 21 6 0 -2.373631 -0.000713 0.434401 22 1 0 -3.456146 -0.000664 0.253803 23 1 0 -2.172506 -0.001865 1.514789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419100 0.000000 3 C 2.395274 2.695082 0.000000 4 C 1.381564 2.395318 1.419219 0.000000 5 H 1.088301 2.181517 3.388070 2.151526 0.000000 6 H 2.151540 3.388097 2.181674 1.088292 2.493338 7 C 2.525010 1.519851 2.550942 2.920195 3.485878 8 H 3.403083 2.139749 3.307756 3.852691 4.301549 9 H 2.973115 2.144941 3.283728 3.465293 3.797695 10 C 2.919906 2.550828 1.519940 2.524840 4.004046 11 H 3.852937 3.308371 2.139873 3.403262 4.938966 12 H 3.463997 3.282808 2.144882 2.972019 4.486481 13 H 3.371496 3.782075 1.089900 2.154904 4.276275 14 H 2.154896 1.089888 3.782005 3.371544 2.480359 15 C 3.147301 2.925638 2.162141 2.813441 3.951632 16 H 3.501395 3.658825 2.513004 2.938691 4.139834 17 C 2.814423 2.164291 2.924440 3.147244 3.468754 18 H 2.939178 2.514316 3.657483 3.500979 3.256353 19 O 3.980977 2.950889 3.855889 4.359772 4.675394 20 O 4.360053 3.857313 2.949100 3.980301 5.250367 21 C 4.699117 3.787056 3.785477 4.698652 5.561991 22 H 5.711580 4.799574 4.797923 5.711068 6.516397 23 H 4.894917 3.862885 3.861707 4.894593 5.845528 6 7 8 9 10 6 H 0.000000 7 C 4.004342 0.000000 8 H 4.938685 1.095722 0.000000 9 H 4.487907 1.098402 1.751203 0.000000 10 C 3.485723 1.557256 2.208656 2.185613 0.000000 11 H 4.301690 2.208625 2.361521 2.911881 1.095716 12 H 3.796582 2.185611 2.912618 2.292771 1.098386 13 H 2.480454 3.530139 4.206046 4.210914 2.209779 14 H 4.276283 2.209839 2.490217 2.563465 3.530127 15 C 3.467526 3.161714 3.322065 4.233263 2.784772 16 H 3.255459 4.086747 4.368439 5.112816 3.552254 17 C 3.951323 2.785373 2.764131 3.824365 3.161715 18 H 4.139242 3.552280 3.590620 4.486719 4.086393 19 O 5.249854 3.082739 2.533467 4.076597 3.614844 20 O 4.674405 3.615033 3.438844 4.676197 3.082372 21 C 5.561256 3.432841 2.845229 4.441166 3.432568 22 H 6.515558 4.500627 3.819729 5.482087 4.500361 23 H 5.845014 3.088388 2.353701 3.951035 3.088227 11 12 13 14 15 11 H 0.000000 12 H 1.751236 0.000000 13 H 2.490109 2.563309 0.000000 14 H 4.206694 4.210252 4.866626 0.000000 15 C 2.764558 3.823446 2.618485 3.723800 0.000000 16 H 3.591531 4.486206 2.665850 4.457758 1.082746 17 C 3.322690 4.233131 3.722526 2.620695 1.438305 18 H 4.368881 5.112158 4.456480 2.667384 2.223193 19 O 3.439167 4.676236 4.588980 3.151212 2.292383 20 O 2.533921 4.076259 3.148961 4.590587 1.400640 21 C 2.845460 4.441247 4.247887 4.249824 2.282231 22 H 3.819941 5.482216 5.154697 5.156796 3.098462 23 H 2.353759 3.951482 4.336460 4.337947 2.939845 16 17 18 19 20 16 H 0.000000 17 C 2.222926 0.000000 18 H 2.620925 1.082713 0.000000 19 O 3.207247 1.400468 2.070362 0.000000 20 O 2.070312 2.292299 3.207550 2.289691 0.000000 21 C 3.185370 2.282118 3.185591 1.422050 1.421986 22 H 3.812919 3.098261 3.813208 2.068078 2.068065 23 H 3.931181 2.939789 3.931224 2.074664 2.074685 21 22 23 21 C 0.000000 22 H 1.097477 0.000000 23 H 1.098950 1.799394 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): 1.9285701 1.0299460 0.9636174 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.9792429182 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000062 0.000000 0.000032 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.495386587 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.19D-01 1.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-02 3.88D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.56D-04 1.70D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.36D-07 7.49D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.40D-10 2.33D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.95D-13 5.82D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.35D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 -0.000621590 0.003329793 -0.002120638 2 6 -0.020164777 0.004631099 -0.007789829 3 6 -0.020167936 -0.004629733 -0.007794928 4 6 -0.000626718 -0.003323246 -0.002129093 5 1 0.000900926 -0.000058238 0.000939170 6 1 0.000900031 0.000058540 0.000939178 7 6 0.000216213 0.000121738 0.000907922 8 1 0.000190348 0.000080685 0.000633646 9 1 0.000497553 -0.000122205 -0.000535938 10 6 0.000210340 -0.000118121 0.000902885 11 1 0.000189902 -0.000081501 0.000631868 12 1 0.000495452 0.000124716 -0.000536340 13 1 -0.000633404 -0.000300196 -0.000142506 14 1 -0.000637180 0.000300389 -0.000144289 15 6 0.016607675 0.007480871 0.010702902 16 1 -0.000835416 -0.000983768 -0.000335798 17 6 0.016603145 -0.007504067 0.010688208 18 1 -0.000838957 0.000984591 -0.000336516 19 8 0.002454057 0.000971041 -0.001698448 20 8 0.002463040 -0.000965423 -0.001692893 21 6 0.002469111 0.000002666 -0.000897754 22 1 0.000231286 0.000000533 -0.000155456 23 1 0.000096898 -0.000000164 -0.000035350 ------------------------------------------------------------------- Cartesian Forces: Max 0.020167936 RMS 0.005303277 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 = 0.000001525 at pt 26 Maximum DWI gradient std dev = 0.007931443 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 1.05405 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.129661 -0.686616 -0.717100 2 6 0 1.128800 -1.343475 0.061104 3 6 0 1.126803 1.343336 0.063019 4 6 0 2.128855 0.689031 -0.716041 5 1 0 2.719013 -1.245591 -1.441345 6 1 0 2.717524 1.249838 -1.439412 7 6 0 0.815461 -0.779877 1.439163 8 1 0 -0.149457 -1.181824 1.767764 9 1 0 1.557713 -1.149584 2.159211 10 6 0 0.815065 0.777140 1.440485 11 1 0 -0.149717 1.178000 1.770791 12 1 0 1.557935 1.146010 2.160299 13 1 0 1.073867 2.430397 -0.000540 14 1 0 1.076676 -2.430432 -0.004624 15 6 0 -0.662148 0.726436 -0.901390 16 1 0 -0.535688 1.303208 -1.810524 17 6 0 -0.662291 -0.724867 -0.902996 18 1 0 -0.535066 -1.300094 -1.812961 19 8 0 -1.785529 -1.144300 -0.174281 20 8 0 -1.785754 1.144165 -0.171918 21 6 0 -2.371396 -0.000711 0.433587 22 1 0 -3.453636 -0.000659 0.252062 23 1 0 -2.171534 -0.001867 1.514351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427861 0.000000 3 C 2.394789 2.686813 0.000000 4 C 1.375648 2.394816 1.427991 0.000000 5 H 1.088265 2.189911 3.391281 2.148747 0.000000 6 H 2.148761 3.391293 2.190076 1.088256 2.495431 7 C 2.526912 1.521470 2.549262 2.920205 3.483923 8 H 3.407955 2.138401 3.303245 3.854879 4.304714 9 H 2.968944 2.150259 3.285476 3.460315 3.784420 10 C 2.919917 2.549143 1.521568 2.526739 4.002674 11 H 3.855121 3.303857 2.138533 3.408125 4.941783 12 H 3.459020 3.284557 2.150209 2.967846 4.476572 13 H 3.368075 3.774775 1.090203 2.158077 4.277302 14 H 2.158076 1.090189 3.774707 3.368122 2.482999 15 C 3.134465 2.901451 2.123911 2.797401 3.951290 16 H 3.501294 3.643960 2.505125 2.945318 4.150392 17 C 2.798395 2.126070 2.900260 3.134415 3.463263 18 H 2.945850 2.506482 3.642641 3.500904 3.275683 19 O 3.979050 2.930596 3.837490 4.356261 4.680450 20 O 4.356542 3.838916 2.928798 3.978364 5.255027 21 C 4.696175 3.767377 3.765791 4.695706 5.565731 22 H 5.708153 4.778948 4.777289 5.707635 6.520665 23 H 4.893724 3.847603 3.846423 4.893397 5.848114 6 7 8 9 10 6 H 0.000000 7 C 4.002971 0.000000 8 H 4.941512 1.095722 0.000000 9 H 4.477999 1.098222 1.751771 0.000000 10 C 3.483762 1.557017 2.207930 2.186403 0.000000 11 H 4.304838 2.207901 2.359826 2.912702 1.095717 12 H 3.783299 2.186400 2.913432 2.295594 1.098205 13 H 2.483078 3.527800 4.203755 4.208906 2.208345 14 H 4.277311 2.208412 2.490739 2.560107 3.527789 15 C 3.462023 3.151268 3.320947 4.220724 2.769315 16 H 3.274746 4.089659 4.373637 5.114422 3.559542 17 C 3.950994 2.769926 2.757674 3.806037 3.151271 18 H 4.149824 3.559615 3.603370 4.492275 4.089335 19 O 5.254516 3.082395 2.539622 4.077068 3.614207 20 O 4.679447 3.614394 3.442392 4.676989 3.082014 21 C 5.564989 3.431376 2.848170 4.442476 3.431098 22 H 6.519819 4.499065 3.822316 5.483691 4.498792 23 H 5.847596 3.087572 2.354849 3.954793 3.087408 11 12 13 14 15 11 H 0.000000 12 H 1.751803 0.000000 13 H 2.490636 2.559921 0.000000 14 H 4.204393 4.208259 4.860831 0.000000 15 C 2.758088 3.805096 2.593986 3.713961 0.000000 16 H 3.604229 4.491704 2.671566 4.449838 1.084059 17 C 3.321562 4.220588 3.712729 2.596157 1.451303 18 H 4.374097 5.113793 4.448606 2.673099 2.225743 19 O 3.442712 4.677023 4.580915 3.142473 2.300070 20 O 2.540056 4.076702 3.140254 4.582493 1.403253 21 C 2.848392 4.442539 4.238937 4.240846 2.287452 22 H 3.822520 5.483800 5.145107 5.147175 3.106690 23 H 2.354909 3.955226 4.329368 4.330829 2.940149 16 17 18 19 20 16 H 0.000000 17 C 2.225471 0.000000 18 H 2.603303 1.084024 0.000000 19 O 3.198388 1.403073 2.067173 0.000000 20 O 2.067121 2.299984 3.198695 2.288466 0.000000 21 C 3.179003 2.287334 3.179227 1.421456 1.421392 22 H 3.803780 3.106484 3.804064 2.066945 2.066933 23 H 3.928613 2.940087 3.928668 2.075002 2.075023 21 22 23 21 C 0.000000 22 H 1.097358 0.000000 23 H 1.099089 1.799211 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): 1.9329505 1.0343164 0.9672900 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.5904802785 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000098 0.000000 0.000067 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.499239171 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.15D-01 1.21D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.23D-02 4.11D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-04 1.68D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.48D-07 7.79D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.46D-10 2.39D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.94D-13 5.95D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.24D-16 2.00D-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 -0.001021669 0.003822925 -0.002614064 2 6 -0.025093486 0.005721138 -0.009698484 3 6 -0.025098390 -0.005719909 -0.009706203 4 6 -0.001027967 -0.003815207 -0.002623644 5 1 0.001136510 -0.000102800 0.001219239 6 1 0.001135491 0.000103121 0.001219453 7 6 0.000255152 0.000161846 0.001015116 8 1 0.000238496 0.000104801 0.000789738 9 1 0.000622963 -0.000168960 -0.000696867 10 6 0.000247865 -0.000157842 0.001007651 11 1 0.000238143 -0.000105818 0.000787822 12 1 0.000620631 0.000172087 -0.000697790 13 1 -0.000808897 -0.000373204 -0.000182812 14 1 -0.000813205 0.000373331 -0.000184755 15 6 0.020501860 0.009063212 0.013209515 16 1 -0.000837619 -0.001139733 -0.000342810 17 6 0.020495392 -0.009090751 0.013190256 18 1 -0.000841894 0.001140785 -0.000343985 19 8 0.003229690 0.001063710 -0.001966699 20 8 0.003239109 -0.001056512 -0.001959821 21 6 0.003177154 0.000003334 -0.001164285 22 1 0.000297471 0.000000649 -0.000214059 23 1 0.000107201 -0.000000203 -0.000042511 ------------------------------------------------------------------- Cartesian Forces: Max 0.025098390 RMS 0.006562226 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 = 0.000002345 at pt 27 Maximum DWI gradient std dev = 0.005663175 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 1.31756 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.128806 -0.683900 -0.718946 2 6 0 1.110681 -1.339345 0.054101 3 6 0 1.108682 1.339207 0.056011 4 6 0 2.127996 0.686320 -0.717894 5 1 0 2.729077 -1.246849 -1.430987 6 1 0 2.727579 1.251100 -1.429052 7 6 0 0.815632 -0.779750 1.439840 8 1 0 -0.147475 -1.180937 1.774590 9 1 0 1.563202 -1.151129 2.153186 10 6 0 0.815231 0.777016 1.441156 11 1 0 -0.147737 1.177105 1.777602 12 1 0 1.563404 1.147583 2.154266 13 1 0 1.066759 2.427390 -0.002162 14 1 0 1.069532 -2.427422 -0.006262 15 6 0 -0.647410 0.732807 -0.891773 16 1 0 -0.541969 1.294552 -1.814430 17 6 0 -0.647558 -0.731258 -0.893393 18 1 0 -0.541381 -1.291428 -1.816882 19 8 0 -1.783720 -1.143761 -0.175314 20 8 0 -1.783940 1.143630 -0.172947 21 6 0 -2.369061 -0.000709 0.432732 22 1 0 -3.451013 -0.000653 0.250140 23 1 0 -2.170654 -0.001868 1.513937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436589 0.000000 3 C 2.394613 2.678553 0.000000 4 C 1.370220 2.394623 1.436729 0.000000 5 H 1.088228 2.198465 3.394780 2.146379 0.000000 6 H 2.146393 3.394776 2.198636 1.088220 2.497950 7 C 2.528630 1.523310 2.547713 2.920184 3.481538 8 H 3.412657 2.137320 3.298874 3.857058 4.307508 9 H 2.964347 2.155542 3.287326 3.455186 3.770242 10 C 2.919897 2.547586 1.523418 2.528453 4.001006 11 H 3.857297 3.299483 2.137462 3.412818 4.944356 12 H 3.453889 3.286405 2.155497 2.963246 4.466110 13 H 3.364795 3.767411 1.090543 2.160977 4.278420 14 H 2.160984 1.090527 3.767347 3.364841 2.485495 15 C 3.121586 2.877390 2.085635 2.781235 3.951007 16 H 3.499627 3.627681 2.495033 2.949754 4.159987 17 C 2.782241 2.087802 2.876207 3.121542 3.457817 18 H 2.950330 2.496434 3.626386 3.499262 3.293447 19 O 3.976791 2.910059 3.818982 4.352598 4.685369 20 O 4.352880 3.820412 2.908253 3.976096 5.259694 21 C 4.692964 3.747521 3.745929 4.692490 5.569320 22 H 5.704413 4.758106 4.756440 5.703889 6.524776 23 H 4.892472 3.832378 3.831197 4.892143 5.850634 6 7 8 9 10 6 H 0.000000 7 C 4.001304 0.000000 8 H 4.944094 1.095712 0.000000 9 H 4.467539 1.098019 1.752324 0.000000 10 C 3.481368 1.556766 2.207161 2.187279 0.000000 11 H 4.307615 2.207134 2.358044 2.913598 1.095707 12 H 3.769109 2.187276 2.914321 2.298712 1.098002 13 H 2.485557 3.525362 4.201338 4.206873 2.206846 14 H 4.278432 2.206921 2.491238 2.556531 3.525353 15 C 3.456565 3.140819 3.319917 4.208064 2.753876 16 H 3.292468 4.090976 4.377755 5.114204 3.564923 17 C 3.950724 2.754497 2.751441 3.787532 3.140822 18 H 4.159442 3.565044 3.614698 4.495597 4.090681 19 O 5.259186 3.081860 2.545743 4.077236 3.613434 20 O 4.684352 3.613620 3.445944 4.677626 3.081465 21 C 5.568572 3.429787 2.851134 4.443661 3.429503 22 H 6.523922 4.497403 3.824968 5.485210 4.497124 23 H 5.850111 3.086826 2.356140 3.958677 3.086659 11 12 13 14 15 11 H 0.000000 12 H 1.752356 0.000000 13 H 2.491139 2.556314 0.000000 14 H 4.201967 4.206239 4.854815 0.000000 15 C 2.751842 3.786567 2.569318 3.703927 0.000000 16 H 3.615509 4.494969 2.675004 4.440665 1.085344 17 C 3.320525 4.207923 3.702733 2.571453 1.464066 18 H 4.378233 5.113600 4.439475 2.676540 2.228138 19 O 3.446264 4.677653 4.572563 3.133276 2.307818 20 O 2.546158 4.076843 3.131085 4.574113 1.406125 21 C 2.851350 4.443707 4.229616 4.231498 2.292692 22 H 3.825164 5.485300 5.135106 5.137147 3.114822 23 H 2.356202 3.959097 4.322117 4.323554 2.940656 16 17 18 19 20 16 H 0.000000 17 C 2.227861 0.000000 18 H 2.585981 1.085309 0.000000 19 O 3.189674 1.405938 2.063967 0.000000 20 O 2.063913 2.307729 3.189982 2.287392 0.000000 21 C 3.172649 2.292571 3.172875 1.420884 1.420818 22 H 3.795068 3.114613 3.795344 2.065809 2.065797 23 H 3.925729 2.940590 3.925793 2.075380 2.075401 21 22 23 21 C 0.000000 22 H 1.097251 0.000000 23 H 1.099259 1.799028 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): 1.9373612 1.0388032 0.9710036 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 654.2270225107 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000135 0.000000 0.000100 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.503857917 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.11D-01 1.22D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-02 4.31D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.55D-07 7.89D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.47D-10 2.33D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.87D-13 6.00D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.20D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001576659 0.004065195 -0.003005440 2 6 -0.029474099 0.006689033 -0.011429691 3 6 -0.029477463 -0.006686913 -0.011437951 4 6 -0.001585002 -0.004056774 -0.003016136 5 1 0.001337574 -0.000154361 0.001499736 6 1 0.001336290 0.000154665 0.001500057 7 6 0.000248110 0.000202765 0.001029170 8 1 0.000286144 0.000126943 0.000936622 9 1 0.000740343 -0.000218293 -0.000869076 10 6 0.000239370 -0.000198304 0.001019546 11 1 0.000285855 -0.000128137 0.000934525 12 1 0.000737706 0.000222008 -0.000870357 13 1 -0.000996123 -0.000445402 -0.000234771 14 1 -0.001000863 0.000445486 -0.000236793 15 6 0.023921939 0.010260709 0.015396769 16 1 -0.000734138 -0.001259199 -0.000277178 17 6 0.023916370 -0.010292993 0.015375109 18 1 -0.000739008 0.001260481 -0.000278570 19 8 0.004075566 0.001075218 -0.002144655 20 8 0.004085465 -0.001066529 -0.002136526 21 6 0.003892821 0.000003848 -0.001431636 22 1 0.000363798 0.000000763 -0.000273585 23 1 0.000116003 -0.000000207 -0.000049169 ------------------------------------------------------------------- Cartesian Forces: Max 0.029477463 RMS 0.007668665 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 = 0.000002863 at pt 28 Maximum DWI gradient std dev = 0.004322935 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 1.58107 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.127690 -0.681453 -0.720755 2 6 0 1.092471 -1.335210 0.047032 3 6 0 1.090471 1.335074 0.048937 4 6 0 2.126874 0.683878 -0.719710 5 1 0 2.739133 -1.248327 -1.420008 6 1 0 2.737625 1.252580 -1.418070 7 6 0 0.815763 -0.779615 1.440413 8 1 0 -0.145412 -1.180019 1.781535 9 1 0 1.568782 -1.152824 2.146694 10 6 0 0.815356 0.776884 1.441723 11 1 0 -0.145675 1.176178 1.784532 12 1 0 1.568964 1.149304 2.147764 13 1 0 1.059213 2.424254 -0.003983 14 1 0 1.061952 -2.424284 -0.008098 15 6 0 -0.632681 0.738969 -0.882209 16 1 0 -0.546455 1.286136 -1.816987 17 6 0 -0.632832 -0.737441 -0.883842 18 1 0 -0.545900 -1.283003 -1.819452 19 8 0 -1.781755 -1.143300 -0.176275 20 8 0 -1.781970 1.143174 -0.173904 21 6 0 -2.366603 -0.000706 0.431830 22 1 0 -3.448259 -0.000648 0.248052 23 1 0 -2.169823 -0.001870 1.513534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445189 0.000000 3 C 2.394708 2.670285 0.000000 4 C 1.365331 2.394702 1.445339 0.000000 5 H 1.088193 2.207091 3.398506 2.144457 0.000000 6 H 2.144470 3.398487 2.207268 1.088185 2.500908 7 C 2.530106 1.525374 2.546287 2.920095 3.478657 8 H 3.417165 2.136572 3.294692 3.859226 4.309889 9 H 2.959195 2.160722 3.289225 3.449814 3.755025 10 C 2.919808 2.546154 1.525489 2.529926 3.998988 11 H 3.859462 3.295297 2.136725 3.417318 4.946657 12 H 3.448514 3.288302 2.160681 2.958089 4.454989 13 H 3.361669 3.759957 1.090913 2.163578 4.279615 14 H 2.163594 1.090896 3.759899 3.361714 2.487831 15 C 3.108587 2.853394 2.047346 2.764885 3.950659 16 H 3.496309 3.610000 2.482658 2.951850 4.168475 17 C 2.765901 2.049518 2.852221 3.108546 3.452336 18 H 2.952470 2.484099 3.608727 3.495966 3.309412 19 O 3.974106 2.889268 3.800360 4.348710 4.690025 20 O 4.348994 3.801791 2.887456 3.973402 5.264260 21 C 4.689406 3.727487 3.725892 4.688927 5.572648 22 H 5.700289 4.737056 4.735385 5.699759 6.528626 23 H 4.891063 3.817196 3.816016 4.890729 5.852963 6 7 8 9 10 6 H 0.000000 7 C 3.999287 0.000000 8 H 4.946404 1.095694 0.000000 9 H 4.456423 1.097796 1.752866 0.000000 10 C 3.478480 1.556500 2.206358 2.188243 0.000000 11 H 4.309979 2.206333 2.356199 2.914580 1.095689 12 H 3.753879 2.188238 2.915297 2.302128 1.097778 13 H 2.487876 3.522829 4.198807 4.204825 2.205303 14 H 4.279630 2.205386 2.491728 2.552766 3.522821 15 C 3.451074 3.130282 3.318958 4.195185 2.738414 16 H 3.308390 4.090675 4.380881 5.112096 3.568342 17 C 3.950387 2.739045 2.745485 3.768792 3.130284 18 H 4.167953 3.568508 3.624653 4.496570 4.090406 19 O 5.263753 3.081079 2.551859 4.077054 3.612480 20 O 4.688994 3.612666 3.449535 4.678068 3.080670 21 C 5.571893 3.428030 2.854150 4.444703 3.427739 22 H 6.527764 4.495598 3.827701 5.486625 4.495312 23 H 5.852435 3.086091 2.357563 3.962670 3.085921 11 12 13 14 15 11 H 0.000000 12 H 1.752897 0.000000 13 H 2.491633 2.552520 0.000000 14 H 4.199430 4.204204 4.848540 0.000000 15 C 2.745875 3.767805 2.544400 3.693512 0.000000 16 H 3.625418 4.495884 2.675905 4.430155 1.086571 17 C 3.319559 4.195038 3.692354 2.546500 1.476411 18 H 4.381375 5.111514 4.429003 2.677446 2.230320 19 O 3.449854 4.678088 4.563795 3.123439 2.315524 20 O 2.552258 4.076634 3.121276 4.565320 1.409235 21 C 2.854361 4.444732 4.219784 4.221641 2.297890 22 H 3.827891 5.486696 5.124547 5.126562 3.122820 23 H 2.357628 3.963077 4.314581 4.315996 2.941297 16 17 18 19 20 16 H 0.000000 17 C 2.230041 0.000000 18 H 2.569140 1.086537 0.000000 19 O 3.181205 1.409041 2.060797 0.000000 20 O 2.060742 2.315436 3.181514 2.286475 0.000000 21 C 3.166398 2.297766 3.166624 1.420338 1.420271 22 H 3.786907 3.122608 3.787175 2.064690 2.064678 23 H 3.922582 2.941227 3.922655 2.075792 2.075813 21 22 23 21 C 0.000000 22 H 1.097158 0.000000 23 H 1.099458 1.798846 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): 1.9418472 1.0434425 0.9747867 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 654.8989226590 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000171 0.000000 0.000130 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.509134686 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-01 1.22D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.27D-02 4.46D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.56D-04 1.79D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.57D-07 7.87D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.46D-10 2.22D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.78D-13 5.97D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.13D-16 1.59D-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 -0.002287427 0.004073562 -0.003274942 2 6 -0.033164694 0.007509304 -0.012925673 3 6 -0.033162812 -0.007505098 -0.012932227 4 6 -0.002298204 -0.004064881 -0.003286605 5 1 0.001492763 -0.000209746 0.001770600 6 1 0.001491137 0.000209984 0.001770954 7 6 0.000187320 0.000242525 0.000945175 8 1 0.000332236 0.000145383 0.001071563 9 1 0.000846767 -0.000267228 -0.001048521 10 6 0.000177208 -0.000237519 0.000933774 11 1 0.000331985 -0.000146725 0.001069229 12 1 0.000843752 0.000271474 -0.001049976 13 1 -0.001193319 -0.000513915 -0.000298810 14 1 -0.001198439 0.000514011 -0.000300865 15 6 0.026773245 0.011010399 0.017214919 16 1 -0.000537679 -0.001337031 -0.000154646 17 6 0.026771392 -0.011047683 0.017193335 18 1 -0.000542865 0.001338418 -0.000156023 19 8 0.004986344 0.001011441 -0.002234524 20 8 0.004996563 -0.001001538 -0.002225358 21 6 0.004600740 0.000004179 -0.001694251 22 1 0.000428662 0.000000862 -0.000331203 23 1 0.000125326 -0.000000180 -0.000055925 ------------------------------------------------------------------- Cartesian Forces: Max 0.033164694 RMS 0.008591904 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 = 0.000003121 at pt 28 Maximum DWI gradient std dev = 0.003438137 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 1.84459 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.126264 -0.679284 -0.722506 2 6 0 1.074197 -1.331068 0.039899 3 6 0 1.072199 1.330935 0.041801 4 6 0 2.125442 0.681713 -0.721467 5 1 0 2.749084 -1.250023 -1.408396 6 1 0 2.747565 1.254278 -1.406455 7 6 0 0.815836 -0.779473 1.440864 8 1 0 -0.143255 -1.179085 1.788638 9 1 0 1.574474 -1.154660 2.139669 10 6 0 0.815423 0.776745 1.442168 11 1 0 -0.143520 1.175235 1.791619 12 1 0 1.574636 1.151168 2.140729 13 1 0 1.051113 2.420982 -0.006071 14 1 0 1.053819 -2.421010 -0.010199 15 6 0 -0.617969 0.744849 -0.872688 16 1 0 -0.549080 1.278026 -1.818256 17 6 0 -0.618119 -0.743341 -0.874331 18 1 0 -0.548558 -1.274884 -1.820731 19 8 0 -1.779600 -1.142921 -0.177165 20 8 0 -1.779812 1.142798 -0.174791 21 6 0 -2.364004 -0.000704 0.430875 22 1 0 -3.445361 -0.000642 0.245806 23 1 0 -2.169006 -0.001870 1.513129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453592 0.000000 3 C 2.395036 2.662004 0.000000 4 C 1.360998 2.395012 1.453749 0.000000 5 H 1.088160 2.215711 3.402404 2.142990 0.000000 6 H 2.143003 3.402369 2.215891 1.088152 2.504302 7 C 2.531290 1.527649 2.544980 2.919899 3.475220 8 H 3.421456 2.136206 3.290740 3.861371 4.311807 9 H 2.953388 2.165740 3.291126 3.444116 3.738658 10 C 2.919612 2.544838 1.527772 2.531106 3.996567 11 H 3.861604 3.291339 2.136370 3.421601 4.948649 12 H 3.442814 3.290202 2.165700 2.952278 4.443122 13 H 3.358702 3.752403 1.091302 2.165879 4.280876 14 H 2.165902 1.091283 3.752351 3.358746 2.489998 15 C 3.095403 2.829430 2.009093 2.748301 3.950132 16 H 3.491302 3.590980 2.468027 2.951542 4.175752 17 C 2.749325 2.011261 2.828267 3.095363 3.446739 18 H 2.952204 2.469500 3.589731 3.490978 3.323414 19 O 3.970910 2.868218 3.781622 4.344526 4.694293 20 O 4.344813 3.783051 2.866405 3.970197 5.268612 21 C 4.685431 3.707284 3.705690 4.684945 5.575607 22 H 5.695717 4.715807 4.714135 5.695180 6.532112 23 H 4.889406 3.802044 3.800866 4.889068 5.854981 6 7 8 9 10 6 H 0.000000 7 C 3.996867 0.000000 8 H 4.948405 1.095669 0.000000 9 H 4.444561 1.097554 1.753400 0.000000 10 C 3.475034 1.556218 2.205533 2.189290 0.000000 11 H 4.311878 2.205510 2.354322 2.915656 1.095666 12 H 3.737501 2.189284 2.916367 2.305829 1.097535 13 H 2.490024 3.520212 4.196186 4.202776 2.203738 14 H 4.280894 2.203830 2.492223 2.548854 3.520205 15 C 3.445467 3.119596 3.318061 4.182013 2.722901 16 H 3.322350 4.088785 4.383123 5.108092 3.569806 17 C 3.949869 2.723538 2.739849 3.749778 3.119595 18 H 4.175250 3.570015 3.633317 4.495162 4.088537 19 O 5.268106 3.080000 2.557991 4.076478 3.611302 20 O 4.693246 3.611490 3.453189 4.678276 3.079578 21 C 5.574845 3.426068 2.857242 4.445582 3.425770 22 H 6.531242 4.493612 3.830531 5.487916 4.493317 23 H 5.854447 3.085315 2.359111 3.966751 3.085141 11 12 13 14 15 11 H 0.000000 12 H 1.753430 0.000000 13 H 2.492132 2.548579 0.000000 14 H 4.196802 4.202166 4.841995 0.000000 15 C 2.740230 3.748772 2.519183 3.682585 0.000000 16 H 3.634039 4.494421 2.674132 4.418283 1.087714 17 C 3.318654 4.181857 3.681461 2.521244 1.488192 18 H 4.383630 5.107528 4.417167 2.675676 2.232247 19 O 3.453508 4.678288 4.554516 3.112821 2.323104 20 O 2.558373 4.076030 3.110684 4.556017 1.412552 21 C 2.857448 4.445593 4.209337 4.211169 2.302990 22 H 3.830715 5.487966 5.113315 5.115305 3.130644 23 H 2.359179 3.967144 4.306664 4.308058 2.942011 16 17 18 19 20 16 H 0.000000 17 C 2.231969 0.000000 18 H 2.552912 1.087681 0.000000 19 O 3.173065 1.412354 2.057714 0.000000 20 O 2.057660 2.323018 3.173373 2.285720 0.000000 21 C 3.160330 2.302865 3.160555 1.419824 1.419757 22 H 3.779390 3.130433 3.779648 2.063605 2.063592 23 H 3.919237 2.941937 3.919316 2.076229 2.076250 21 22 23 21 C 0.000000 22 H 1.097080 0.000000 23 H 1.099682 1.798665 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): 1.9464438 1.0482655 0.9786646 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 655.6148068737 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000205 0.000000 0.000157 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.514948897 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.21D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-02 4.59D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-04 1.82D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.58D-07 7.77D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.46D-10 2.10D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.72D-13 5.99D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.10D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 -0.003136481 0.003893798 -0.003420499 2 6 -0.036091605 0.008162991 -0.014139092 3 6 -0.036080507 -0.008155395 -0.014141613 4 6 -0.003149577 -0.003885234 -0.003432908 5 1 0.001596048 -0.000265552 0.002023395 6 1 0.001594069 0.000265669 0.002023722 7 6 0.000073332 0.000278681 0.000767314 8 1 0.000376143 0.000158779 0.001191893 9 1 0.000939641 -0.000312528 -0.001229444 10 6 0.000062047 -0.000273032 0.000754625 11 1 0.000375912 -0.000160231 0.001189257 12 1 0.000936183 0.000317223 -0.001230865 13 1 -0.001395353 -0.000575416 -0.000372606 14 1 -0.001400857 0.000575613 -0.000374690 15 6 0.029009530 0.011311122 0.018638741 16 1 -0.000271780 -0.001374349 0.000003510 17 6 0.029014298 -0.011353615 0.018619853 18 1 -0.000276930 0.001375667 0.000002395 19 8 0.005950599 0.000885293 -0.002243566 20 8 0.005960818 -0.000874601 -0.002233685 21 6 0.005287234 0.000004307 -0.001947189 22 1 0.000490829 0.000000932 -0.000385132 23 1 0.000136409 -0.000000121 -0.000063416 ------------------------------------------------------------------- Cartesian Forces: Max 0.036091605 RMS 0.009318538 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 = 0.000003204 at pt 19 Maximum DWI gradient std dev = 0.002813762 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 2.10810 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.124485 -0.677386 -0.724183 2 6 0 1.055887 -1.326923 0.032717 3 6 0 1.053898 1.326794 0.034619 4 6 0 2.123656 0.679820 -0.723151 5 1 0 2.758834 -1.251931 -1.396142 6 1 0 2.757302 1.256188 -1.394199 7 6 0 0.815836 -0.779324 1.441177 8 1 0 -0.140993 -1.178151 1.795925 9 1 0 1.580289 -1.156623 2.132061 10 6 0 0.815418 0.776599 1.442475 11 1 0 -0.141259 1.174293 1.798890 12 1 0 1.580429 1.153160 2.133113 13 1 0 1.042373 2.417582 -0.008472 14 1 0 1.045045 -2.417608 -0.012612 15 6 0 -0.603284 0.750391 -0.863207 16 1 0 -0.549848 1.270259 -1.818335 17 6 0 -0.603429 -0.748906 -0.864858 18 1 0 -0.549354 -1.267110 -1.820817 19 8 0 -1.777226 -1.142622 -0.177986 20 8 0 -1.777434 1.142504 -0.175608 21 6 0 -2.361248 -0.000702 0.429862 22 1 0 -3.442303 -0.000637 0.243406 23 1 0 -2.168171 -0.001871 1.512710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461744 0.000000 3 C 2.395553 2.653718 0.000000 4 C 1.357207 2.395513 1.461907 0.000000 5 H 1.088131 2.224250 3.406422 2.141969 0.000000 6 H 2.141982 3.406370 2.224431 1.088123 2.508120 7 C 2.532141 1.530115 2.543779 2.919556 3.471164 8 H 3.425507 2.136249 3.287053 3.863474 4.313204 9 H 2.946854 2.170540 3.292979 3.438023 3.721057 10 C 2.919270 2.543628 1.530243 2.531953 3.993688 11 H 3.863704 3.287644 2.136424 3.425643 4.950286 12 H 3.436719 3.292054 2.170498 2.945741 4.430434 13 H 3.355896 3.744756 1.091700 2.167892 4.282195 14 H 2.167924 1.091680 3.744710 3.355939 2.491993 15 C 3.081980 2.805488 1.970935 2.731446 3.949323 16 H 3.484615 3.570732 2.451252 2.948842 4.181754 17 C 2.732475 1.973088 2.804340 3.081937 3.440946 18 H 2.949541 2.452746 3.569509 3.484306 3.335369 19 O 3.967130 2.846909 3.762775 4.339975 4.698052 20 O 4.340265 3.764196 2.845101 3.966407 5.272641 21 C 4.680975 3.686923 3.685334 4.680482 5.578092 22 H 5.690636 4.694373 4.692705 5.690092 6.535132 23 H 4.887423 3.786911 3.785741 4.887081 5.856573 6 7 8 9 10 6 H 0.000000 7 C 3.993990 0.000000 8 H 4.950052 1.095642 0.000000 9 H 4.431876 1.097298 1.753927 0.000000 10 C 3.470971 1.555923 2.204699 2.190412 0.000000 11 H 4.313256 2.204679 2.352446 2.916831 1.095638 12 H 3.719889 2.190405 2.917534 2.309784 1.097280 13 H 2.491999 3.517529 4.193507 4.200735 2.202176 14 H 4.282216 2.202275 2.492738 2.544835 3.517522 15 C 3.439668 3.108716 3.317224 4.168492 2.707318 16 H 3.334265 4.085376 4.384604 5.102241 3.569388 17 C 3.949065 2.707959 2.734569 3.730467 3.108710 18 H 4.181268 3.569634 3.640810 4.491417 4.085146 19 O 5.272134 3.078578 2.564147 4.075465 3.609862 20 O 4.696990 3.610051 3.456924 4.678207 3.078142 21 C 5.577322 3.423868 2.860429 4.446274 3.423564 22 H 6.534252 4.491409 3.833472 5.489057 4.491107 23 H 5.856032 3.084453 2.360784 3.970894 3.084275 11 12 13 14 15 11 H 0.000000 12 H 1.753957 0.000000 13 H 2.492651 2.544534 0.000000 14 H 4.194115 4.200137 4.835192 0.000000 15 C 2.734944 3.729445 2.493649 3.671065 0.000000 16 H 3.641493 4.490627 2.669667 4.405074 1.088755 17 C 3.317807 4.168324 3.669974 2.495668 1.499298 18 H 4.385119 5.101691 4.403992 2.671209 2.233884 19 O 3.457241 4.678209 4.544659 3.101314 2.330486 20 O 2.564511 4.074991 3.099205 4.546135 1.416041 21 C 2.860629 4.446266 4.198199 4.200006 2.307944 22 H 3.833650 5.489087 5.101327 5.103291 3.138258 23 H 2.360854 3.971272 4.298295 4.299668 2.942746 16 17 18 19 20 16 H 0.000000 17 C 2.233610 0.000000 18 H 2.537370 1.088723 0.000000 19 O 3.165311 1.415840 2.054766 0.000000 20 O 2.054712 2.330404 3.165617 2.285127 0.000000 21 C 3.154505 2.307821 3.154728 1.419346 1.419279 22 H 3.772565 3.138050 3.772814 2.062567 2.062554 23 H 3.915756 2.942670 3.915840 2.076681 2.076701 21 22 23 21 C 0.000000 22 H 1.097016 0.000000 23 H 1.099927 1.798484 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): 1.9511762 1.0532989 0.9826605 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3819689392 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000236 0.000000 0.000181 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.521176068 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 1.20D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.24D-02 4.70D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.49D-04 1.77D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.58D-07 7.64D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.49D-10 1.97D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.70D-13 5.98D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.11D-16 1.67D-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 -0.004093999 0.003582461 -0.003451770 2 6 -0.038228212 0.008634985 -0.015033292 3 6 -0.038203838 -0.008622649 -0.015029495 4 6 -0.004108779 -0.003574321 -0.003464656 5 1 0.001645597 -0.000318391 0.002251443 6 1 0.001643320 0.000318337 0.002251688 7 6 -0.000087107 0.000308773 0.000507323 8 1 0.000417333 0.000166250 0.001295241 9 1 0.001016707 -0.000351103 -0.001405409 10 6 -0.000099238 -0.000302408 0.000493936 11 1 0.000417078 -0.000167749 0.001292244 12 1 0.001012762 0.000356145 -0.001406561 13 1 -0.001594710 -0.000626474 -0.000451832 14 1 -0.001600668 0.000626907 -0.000453982 15 6 0.030615387 0.011201944 0.019656931 16 1 0.000034798 -0.001377078 0.000175518 17 6 0.030629795 -0.011249836 0.019643375 18 1 0.000030057 0.001378139 0.000174916 19 8 0.006952054 0.000713124 -0.002181511 20 8 0.006961824 -0.000702199 -0.002171333 21 6 0.005940688 0.000004217 -0.002186360 22 1 0.000549362 0.000000962 -0.000434469 23 1 0.000149789 -0.000000036 -0.000071945 ------------------------------------------------------------------- Cartesian Forces: Max 0.038228212 RMS 0.009846046 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 = 0.000003205 at pt 19 Maximum DWI gradient std dev = 0.002369864 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 2.37161 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.122314 -0.675744 -0.725776 2 6 0 1.037570 -1.322784 0.025511 3 6 0 1.035596 1.322662 0.027417 4 6 0 2.121479 0.678182 -0.724749 5 1 0 2.768292 -1.254041 -1.383239 6 1 0 2.766746 1.258297 -1.381294 7 6 0 0.815752 -0.779169 1.441338 8 1 0 -0.138611 -1.177235 1.803417 9 1 0 1.586233 -1.158693 2.123835 10 6 0 0.815328 0.776447 1.442629 11 1 0 -0.138879 1.173368 1.806363 12 1 0 1.586350 1.155258 2.124882 13 1 0 1.032934 2.414070 -0.011212 14 1 0 1.035571 -2.414092 -0.015365 15 6 0 -0.588641 0.755556 -0.853772 16 1 0 -0.548820 1.262839 -1.817353 17 6 0 -0.588777 -0.754094 -0.855428 18 1 0 -0.548350 -1.259685 -1.819838 19 8 0 -1.774600 -1.142403 -0.178737 20 8 0 -1.774805 1.142289 -0.176355 21 6 0 -2.358317 -0.000700 0.428786 22 1 0 -3.439065 -0.000631 0.240851 23 1 0 -2.167292 -0.001871 1.512263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469613 0.000000 3 C 2.396223 2.645447 0.000000 4 C 1.353926 2.396166 1.469779 0.000000 5 H 1.088105 2.232644 3.410511 2.141369 0.000000 6 H 2.141381 3.410444 2.232822 1.088098 2.512340 7 C 2.532624 1.532738 2.542675 2.919028 3.466432 8 H 3.429299 2.136711 3.283660 3.865514 4.314019 9 H 2.939541 2.175068 3.294737 3.431476 3.702151 10 C 2.918742 2.542516 1.532871 2.532432 3.990298 11 H 3.865739 3.284241 2.136897 3.429425 4.951517 12 H 3.430172 3.293814 2.175020 2.938429 4.416857 13 H 3.353253 3.737038 1.092095 2.169648 4.283569 14 H 2.169688 1.092075 3.736999 3.353293 2.493816 15 C 3.068270 2.781582 1.932938 2.714292 3.948141 16 H 3.476291 3.549398 2.432515 2.943824 4.186451 17 C 2.715321 1.935063 2.780453 3.068221 3.434887 18 H 2.944555 2.434016 3.548204 3.475993 3.345260 19 O 3.962696 2.825341 3.743828 4.334984 4.701187 20 O 4.335279 3.745235 2.823546 3.961964 5.276239 21 C 4.675976 3.666413 3.664837 4.675478 5.580002 22 H 5.684987 4.672763 4.671108 5.684436 6.537582 23 H 4.885043 3.771788 3.770630 4.884696 5.857632 6 7 8 9 10 6 H 0.000000 7 C 3.990602 0.000000 8 H 4.951293 1.095612 0.000000 9 H 4.418301 1.097033 1.754451 0.000000 10 C 3.466231 1.555617 2.203870 2.191599 0.000000 11 H 4.314051 2.203852 2.350605 2.918100 1.095609 12 H 3.700977 2.191589 2.918793 2.313952 1.097015 13 H 2.493801 3.514804 4.190808 4.198715 2.200640 14 H 4.283593 2.200745 2.493288 2.540754 3.514796 15 C 3.433607 3.097617 3.316453 4.154585 2.691658 16 H 3.344121 4.080554 4.385454 5.094627 3.567206 17 C 3.947885 2.692297 2.729680 3.710846 3.097601 18 H 4.185979 3.567484 3.647281 4.485443 4.080336 19 O 5.275731 3.076768 2.570332 4.073979 3.608121 20 O 4.700109 3.608312 3.460754 4.677817 3.076319 21 C 5.579224 3.421402 2.863728 4.446753 3.421090 22 H 6.536692 4.488959 3.836535 5.490023 4.488649 23 H 5.857084 3.083468 2.362583 3.975074 3.083286 11 12 13 14 15 11 H 0.000000 12 H 1.754479 0.000000 13 H 2.493204 2.540429 0.000000 14 H 4.191407 4.198128 4.828165 0.000000 15 C 2.730050 3.709815 2.467809 3.658915 0.000000 16 H 3.647927 4.484611 2.662597 4.390589 1.089683 17 C 3.317024 4.154402 3.657856 2.469778 1.509651 18 H 4.385972 5.094086 4.389540 2.664129 2.235197 19 O 3.461069 4.677809 4.534183 3.088842 2.337610 20 O 2.570679 4.073478 3.086761 4.535634 1.419662 21 C 2.863924 4.446727 4.186323 4.188103 2.312711 22 H 3.836707 5.490031 5.088525 5.090462 3.145621 23 H 2.362655 3.975434 4.289429 4.290780 2.943460 16 17 18 19 20 16 H 0.000000 17 C 2.234930 0.000000 18 H 2.522525 1.089653 0.000000 19 O 3.157972 1.419461 2.051989 0.000000 20 O 2.051937 2.337535 3.158276 2.284694 0.000000 21 C 3.148960 2.312591 3.149180 1.418907 1.418840 22 H 3.766441 3.145421 3.766682 2.061587 2.061574 23 H 3.912197 2.943384 3.912285 2.077138 2.077157 21 22 23 21 C 0.000000 22 H 1.096966 0.000000 23 H 1.100189 1.798303 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): 1.9560600 1.0585671 0.9867958 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 657.2066471097 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000263 0.000000 0.000200 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.527692057 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.71D-02 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-02 4.78D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-04 1.78D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.58D-07 7.57D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.53D-10 1.95D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.72D-13 5.98D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.12D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005123974 0.003192900 -0.003383738 2 6 -0.039572809 0.008912024 -0.015580732 3 6 -0.039531153 -0.008893590 -0.015568477 4 6 -0.005139348 -0.003185364 -0.003396779 5 1 0.001642759 -0.000365226 0.002449158 6 1 0.001640299 0.000364929 0.002449285 7 6 -0.000283748 0.000330380 0.000181966 8 1 0.000455455 0.000167438 0.001379665 9 1 0.001076264 -0.000380369 -0.001569781 10 6 -0.000296304 -0.000323190 0.000168562 11 1 0.000455165 -0.000168939 0.001376246 12 1 0.001071798 0.000385631 -0.001570415 13 1 -0.001782497 -0.000663945 -0.000531090 14 1 -0.001789038 0.000664750 -0.000533386 15 6 0.031588434 0.010740525 0.020263183 16 1 0.000353162 -0.001353490 0.000342247 17 6 0.031615468 -0.010793955 0.020257507 18 1 0.000349197 0.001354100 0.000342394 19 8 0.007970818 0.000512283 -0.002058433 20 8 0.007979577 -0.000501794 -0.002048460 21 6 0.006551395 0.000003884 -0.002408327 22 1 0.000603707 0.000000944 -0.000478884 23 1 0.000165373 0.000000072 -0.000081710 ------------------------------------------------------------------- Cartesian Forces: Max 0.039572809 RMS 0.010176661 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 = 0.000003197 at pt 19 Maximum DWI gradient std dev = 0.002083008 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 2.63511 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.119714 -0.674335 -0.727277 2 6 0 1.019271 -1.318667 0.018314 3 6 0 1.017320 1.318555 0.020228 4 6 0 2.118872 0.676776 -0.726256 5 1 0 2.777376 -1.256339 -1.369673 6 1 0 2.775817 1.260593 -1.367728 7 6 0 0.815573 -0.779010 1.441334 8 1 0 -0.136094 -1.176353 1.811129 9 1 0 1.592308 -1.160843 2.114965 10 6 0 0.815144 0.776292 1.442619 11 1 0 -0.136364 1.172478 1.814055 12 1 0 1.592399 1.157437 2.116010 13 1 0 1.022758 2.410473 -0.014305 14 1 0 1.025357 -2.410488 -0.018471 15 6 0 -0.574059 0.760315 -0.844396 16 1 0 -0.546104 1.255740 -1.815454 17 6 0 -0.574180 -0.758879 -0.846052 18 1 0 -0.545652 -1.252585 -1.817938 19 8 0 -1.771690 -1.142262 -0.179417 20 8 0 -1.771892 1.142151 -0.177032 21 6 0 -2.355190 -0.000698 0.427639 22 1 0 -3.435625 -0.000626 0.238131 23 1 0 -2.166345 -0.001870 1.511775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477175 0.000000 3 C 2.397008 2.637224 0.000000 4 C 1.351111 2.396935 1.477341 0.000000 5 H 1.088081 2.240832 3.414630 2.141155 0.000000 6 H 2.141166 3.414549 2.241002 1.088074 2.516933 7 C 2.532709 1.535482 2.541658 2.918278 3.460964 8 H 3.432812 2.137593 3.280588 3.867464 4.314187 9 H 2.931413 2.179271 3.296354 3.424420 3.681875 10 C 2.917991 2.541489 1.535617 2.532514 3.986343 11 H 3.867684 3.281155 2.137789 3.432928 4.952288 12 H 3.423118 3.295436 2.179215 2.930305 4.402326 13 H 3.350774 3.729284 1.092477 2.171186 4.284999 14 H 2.171233 1.092458 3.729253 3.350811 2.495471 15 C 3.054236 2.757742 1.895177 2.696815 3.946508 16 H 3.466397 3.527135 2.412047 2.936605 4.189843 17 C 2.697836 1.897255 2.756637 3.054175 3.428494 18 H 2.937362 2.413539 3.525975 3.466106 3.353129 19 O 3.957541 2.803512 3.724790 4.329480 4.703586 20 O 4.329779 3.726174 2.801738 3.956800 5.279298 21 C 4.670373 3.645761 3.644207 4.669869 5.581236 22 H 5.678705 4.650984 4.649349 5.678147 6.539360 23 H 4.882199 3.756665 3.755524 4.881847 5.858055 6 7 8 9 10 6 H 0.000000 7 C 3.986648 0.000000 8 H 4.952076 1.095582 0.000000 9 H 4.403770 1.096764 1.754973 0.000000 10 C 3.460756 1.555303 2.203061 2.192835 0.000000 11 H 4.314198 2.203046 2.348833 2.919459 1.095580 12 H 3.680700 2.192824 2.920140 2.318281 1.096747 13 H 2.495434 3.512067 4.188134 4.196722 2.199154 14 H 4.285025 2.199264 2.493892 2.536650 3.512057 15 C 3.427218 3.086287 3.315767 4.140268 2.675926 16 H 3.351960 4.074438 4.385805 5.085359 3.563412 17 C 3.946250 2.676557 2.725218 3.690917 3.086258 18 H 4.189380 3.563714 3.652899 4.477389 4.074228 19 O 5.278789 3.074527 2.576550 4.071979 3.606045 20 O 4.702493 3.606237 3.464690 4.677058 3.074065 21 C 5.580451 3.418639 2.867158 4.446993 3.418321 22 H 6.538460 4.486231 3.839734 5.490785 4.485914 23 H 5.857501 3.082328 2.364517 3.979262 3.082141 11 12 13 14 15 11 H 0.000000 12 H 1.755000 0.000000 13 H 2.493812 2.536303 0.000000 14 H 4.188723 4.196146 4.820964 0.000000 15 C 2.725586 3.689885 2.441700 3.646133 0.000000 16 H 3.653513 4.476524 2.653088 4.374914 1.090496 17 C 3.316322 4.140066 3.645108 2.443609 1.519195 18 H 4.386322 5.084822 4.373900 2.654598 2.236148 19 O 3.465003 4.677039 4.523066 3.075350 2.344422 20 O 2.576878 4.071453 3.073303 4.524488 1.423368 21 C 2.867348 4.446947 4.173679 4.175429 2.317249 22 H 3.839900 5.490771 5.074870 5.076775 3.152690 23 H 2.364591 3.979604 4.280035 4.281362 2.944120 16 17 18 19 20 16 H 0.000000 17 C 2.235893 0.000000 18 H 2.508327 1.090468 0.000000 19 O 3.151046 1.423171 2.049412 0.000000 20 O 2.049362 2.344359 3.151348 2.284414 0.000000 21 C 3.143708 2.317137 3.143924 1.418505 1.418439 22 H 3.760984 3.152502 3.761218 2.060670 2.060657 23 H 3.908609 2.944045 3.908698 2.077590 2.077606 21 22 23 21 C 0.000000 22 H 1.096928 0.000000 23 H 1.100462 1.798122 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): 1.9611028 1.0640937 0.9910920 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.0944538818 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000286 0.000000 0.000216 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.534373866 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.46D-02 1.15D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-02 4.84D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.41D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.57D-07 7.13D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.58D-10 1.98D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.73D-13 5.96D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.14D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006188674 0.002768467 -0.003232153 2 6 -0.040130059 0.008981493 -0.015760769 3 6 -0.040067366 -0.008955686 -0.015738188 4 6 -0.006203172 -0.002761626 -0.003244964 5 1 0.001590853 -0.000403340 0.002611612 6 1 0.001588392 0.000402721 0.002611598 7 6 -0.000504233 0.000341308 -0.000188859 8 1 0.000490102 0.000162391 0.001443667 9 1 0.001117003 -0.000398290 -0.001716104 10 6 -0.000516648 -0.000333185 -0.000201503 11 1 0.000489743 -0.000163829 0.001439772 12 1 0.001112005 0.000403630 -0.001715950 13 1 -0.001949360 -0.000685016 -0.000604633 14 1 -0.001956659 0.000686347 -0.000607182 15 6 0.031925432 0.009987410 0.020449761 16 1 0.000657716 -0.001311984 0.000488787 17 6 0.031967853 -0.010046405 0.020454256 18 1 0.000654852 0.001311963 0.000489898 19 8 0.008984184 0.000299065 -0.001883630 20 8 0.008991274 -0.000289785 -0.001874448 21 6 0.007110787 0.000003283 -0.002610096 22 1 0.000653307 0.000000870 -0.000518309 23 1 0.000182667 0.000000199 -0.000092562 ------------------------------------------------------------------- Cartesian Forces: Max 0.040130059 RMS 0.010312841 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 = 0.000003228 at pt 19 Maximum DWI gradient std dev = 0.001887967 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 2.89862 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.116643 -0.673133 -0.728682 2 6 0 1.001013 -1.314594 0.011167 3 6 0 0.999096 1.314495 0.013093 4 6 0 2.115795 0.675577 -0.727667 5 1 0 2.786010 -1.258807 -1.355423 6 1 0 2.784438 1.263057 -1.353478 7 6 0 0.815292 -0.778850 1.441154 8 1 0 -0.133422 -1.175522 1.819082 9 1 0 1.598517 -1.163046 2.105424 10 6 0 0.814857 0.776136 1.442434 11 1 0 -0.133694 1.171639 1.821986 12 1 0 1.598579 1.159668 2.106473 13 1 0 1.011822 2.406824 -0.017748 14 1 0 1.014379 -2.406830 -0.021929 15 6 0 -0.559562 0.764648 -0.835097 16 1 0 -0.541835 1.248912 -1.812789 17 6 0 -0.559659 -0.763240 -0.836749 18 1 0 -0.541396 -1.245759 -1.815264 19 8 0 -1.768457 -1.142195 -0.180026 20 8 0 -1.768657 1.142087 -0.177638 21 6 0 -2.351843 -0.000697 0.426412 22 1 0 -3.431955 -0.000622 0.235229 23 1 0 -2.165307 -0.001869 1.511232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484412 0.000000 3 C 2.397876 2.629090 0.000000 4 C 1.348711 2.397789 1.484574 0.000000 5 H 1.088058 2.248754 3.418740 2.141286 0.000000 6 H 2.141297 3.418646 2.248913 1.088052 2.521866 7 C 2.532366 1.538304 2.540716 2.917268 3.454697 8 H 3.436028 2.138888 3.277862 3.869299 4.313642 9 H 2.922435 2.183093 3.297782 3.416799 3.660160 10 C 2.916980 2.540537 1.538437 2.532171 3.981763 11 H 3.869510 3.278411 2.139092 3.436133 4.952542 12 H 3.415503 3.296873 2.183023 2.921337 4.386769 13 H 3.348461 3.721546 1.092838 2.172547 4.286487 14 H 2.172600 1.092819 3.721521 3.348494 2.496966 15 C 3.039838 2.734008 1.857733 2.678994 3.944358 16 H 3.455005 3.504106 2.390108 2.927320 4.191944 17 C 2.679999 1.859744 2.732935 3.039761 3.421712 18 H 2.928094 2.391571 3.502986 3.454716 3.359056 19 O 3.951588 2.781410 3.705668 4.323380 4.705139 20 O 4.323683 3.707020 2.779669 3.950839 5.281710 21 C 4.664095 3.624968 3.623445 4.663586 5.581694 22 H 5.671714 4.629031 4.627428 5.671150 6.540359 23 H 4.878823 3.741527 3.740412 4.878467 5.857743 6 7 8 9 10 6 H 0.000000 7 C 3.982071 0.000000 8 H 4.952344 1.095553 0.000000 9 H 4.388210 1.096495 1.755495 0.000000 10 C 3.454485 1.554986 2.202286 2.194107 0.000000 11 H 4.313632 2.202275 2.347163 2.920898 1.095551 12 H 3.658991 2.194092 2.921564 2.322714 1.096479 13 H 2.496907 3.509350 4.185538 4.194764 2.197742 14 H 4.286514 2.197855 2.494572 2.532558 3.509336 15 C 3.420448 3.074725 3.315196 4.125527 2.660133 16 H 3.357865 4.067157 4.385792 5.074549 3.558175 17 C 3.944093 2.660748 2.721230 3.670688 3.074678 18 H 4.191489 3.558493 3.657848 4.467423 4.066950 19 O 5.281201 3.071808 2.582805 4.069426 3.603593 20 O 4.704031 3.603787 3.468745 4.675882 3.071335 21 C 5.580901 3.415548 2.870737 4.446963 3.415224 22 H 6.539451 4.483192 3.843085 5.491312 4.482869 23 H 5.857182 3.081004 2.366599 3.983437 3.080812 11 12 13 14 15 11 H 0.000000 12 H 1.755519 0.000000 13 H 2.494496 2.532192 0.000000 14 H 4.186112 4.194198 4.813656 0.000000 15 C 2.721598 3.669666 2.415377 3.632740 0.000000 16 H 3.658433 4.466537 2.641360 4.358145 1.091195 17 C 3.315731 4.125303 3.631751 2.417212 1.527889 18 H 4.386300 5.074012 4.357168 2.642833 2.236693 19 O 3.469053 4.675851 4.511299 3.060796 2.350872 20 O 2.583113 4.068876 3.058789 4.512687 1.427104 21 C 2.870920 4.446896 4.160249 4.161962 2.321515 22 H 3.843243 5.491275 5.060331 5.062198 3.159411 23 H 2.366672 3.983757 4.270097 4.271396 2.944695 16 17 18 19 20 16 H 0.000000 17 C 2.236454 0.000000 18 H 2.494673 1.091170 0.000000 19 O 3.144505 1.426915 2.047049 0.000000 20 O 2.047003 2.350824 3.144805 2.284283 0.000000 21 C 3.138737 2.321415 3.138951 1.418140 1.418075 22 H 3.756129 3.159242 3.756358 2.059818 2.059806 23 H 3.905026 2.944623 3.905116 2.078025 2.078039 21 22 23 21 C 0.000000 22 H 1.096902 0.000000 23 H 1.100742 1.797939 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): 1.9663057 1.0699052 0.9955730 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 659.0509015869 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000304 0.000000 0.000228 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.541098357 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-02 1.12D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.14D-02 4.87D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.37D-04 1.69D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.53D-07 6.52D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.60D-10 1.95D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.72D-13 5.90D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.12D-16 1.61D-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 -0.007250444 0.002340227 -0.003011039 2 6 -0.039898827 0.008830647 -0.015556916 3 6 -0.039811936 -0.008796370 -0.015522564 4 6 -0.007262291 -0.002334105 -0.003023160 5 1 0.001494164 -0.000430234 0.002734079 6 1 0.001491950 0.000429196 0.002733921 7 6 -0.000735225 0.000339820 -0.000583265 8 1 0.000520826 0.000151434 0.001485820 9 1 0.001137941 -0.000403324 -0.001838111 10 6 -0.000746813 -0.000330632 -0.000594264 11 1 0.000520366 -0.000152752 0.001481371 12 1 0.001132427 0.000408589 -0.001836886 13 1 -0.002086018 -0.000687344 -0.000666816 14 1 -0.002094279 0.000689345 -0.000669743 15 6 0.031614110 0.008997402 0.020203957 16 1 0.000927646 -0.001259395 0.000604340 17 6 0.031674084 -0.009061756 0.020220467 18 1 0.000926145 0.001258586 0.000606595 19 8 0.009966554 0.000087774 -0.001665195 20 8 0.009971231 -0.000080564 -0.001657471 21 6 0.007609809 0.000002383 -0.002788038 22 1 0.000697570 0.000000732 -0.000552734 23 1 0.000201011 0.000000341 -0.000104348 ------------------------------------------------------------------- Cartesian Forces: Max 0.039898827 RMS 0.010254704 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= -0.0013053022 Current lowest Hessian eigenvalue = 0.0002065629 Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003320 at pt 19 Maximum DWI gradient std dev = 0.001780022 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 3.16213 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.113051 -0.672114 -0.729987 2 6 0 0.982817 -1.310592 0.004113 3 6 0 0.980947 1.310511 0.006058 4 6 0 2.112198 0.674560 -0.728978 5 1 0 2.794125 -1.261428 -1.340452 6 1 0 2.792541 1.265672 -1.338508 7 6 0 0.814902 -0.778691 1.440789 8 1 0 -0.130569 -1.174758 1.827304 9 1 0 1.604869 -1.165268 2.095183 10 6 0 0.814461 0.775981 1.442064 11 1 0 -0.130843 1.170869 1.830182 12 1 0 1.604899 1.161919 2.096242 13 1 0 1.000105 2.403163 -0.021531 14 1 0 1.002613 -2.403156 -0.025730 15 6 0 -0.545179 0.768535 -0.825903 16 1 0 -0.536161 1.242284 -1.809508 17 6 0 -0.545244 -0.767157 -0.827544 18 1 0 -0.535725 -1.239138 -1.811969 19 8 0 -1.764854 -1.142198 -0.180559 20 8 0 -1.765053 1.142092 -0.178169 21 6 0 -2.348240 -0.000696 0.425094 22 1 0 -3.428015 -0.000618 0.232116 23 1 0 -2.164154 -0.001866 1.510620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491303 0.000000 3 C 2.398797 2.621104 0.000000 4 C 1.346674 2.398697 1.491457 0.000000 5 H 1.088035 2.256348 3.422802 2.141722 0.000000 6 H 2.141732 3.422698 2.256489 1.088029 2.527101 7 C 2.531565 1.541153 2.539841 2.915957 3.447559 8 H 3.438927 2.140585 3.275510 3.870989 4.312310 9 H 2.912565 2.186468 3.298970 3.408553 3.636916 10 C 2.915668 2.539652 1.541283 2.531369 3.976493 11 H 3.871190 3.276036 2.140795 3.439019 4.952214 12 H 3.407266 3.298075 2.186381 2.911484 4.370095 13 H 3.346324 3.713883 1.093168 2.173776 4.288040 14 H 2.173834 1.093151 3.713866 3.346351 2.498309 15 C 3.025038 2.710436 1.820702 2.660804 3.941631 16 H 3.442180 3.480472 2.366970 2.916104 4.192778 17 C 2.661783 1.822621 2.709402 3.024941 3.414493 18 H 2.916885 2.368381 3.479400 3.441890 3.363142 19 O 3.944744 2.759014 3.686466 4.316585 4.705726 20 O 4.316890 3.687774 2.757321 3.943990 5.283362 21 C 4.657052 3.604024 3.602546 4.656539 5.581264 22 H 5.663918 4.606893 4.605335 5.663350 6.540462 23 H 4.874837 3.726359 3.725278 4.874478 5.856588 6 7 8 9 10 6 H 0.000000 7 C 3.976804 0.000000 8 H 4.952033 1.095526 0.000000 9 H 4.371529 1.096231 1.756016 0.000000 10 C 3.447343 1.554673 2.201562 2.195395 0.000000 11 H 4.312280 2.201555 2.345629 2.922406 1.095524 12 H 3.635762 2.195377 2.923052 2.327187 1.096215 13 H 2.498228 3.506691 4.183077 4.192842 2.196428 14 H 4.288067 2.196543 2.495355 2.528507 3.506670 15 C 3.413251 3.062943 3.314785 4.110358 2.644306 16 H 3.361940 4.058835 4.385544 5.062304 3.551667 17 C 3.941356 2.644894 2.717777 3.650180 3.062874 18 H 4.192325 3.551990 3.662322 4.455719 4.058625 19 O 5.282853 3.068558 2.589105 4.066272 3.600720 20 O 4.704607 3.600916 3.472932 4.674229 3.068075 21 C 5.580467 3.412092 2.874488 4.446627 3.411764 22 H 6.539547 4.479803 3.846607 5.491571 4.479474 23 H 5.856023 3.079465 2.368846 3.987575 3.079268 11 12 13 14 15 11 H 0.000000 12 H 1.756038 0.000000 13 H 2.495283 2.528127 0.000000 14 H 4.183633 4.192287 4.806321 0.000000 15 C 2.718149 3.649180 2.388917 3.618779 0.000000 16 H 3.662884 4.454826 2.627663 4.340382 1.091786 17 C 3.315295 4.110107 3.617830 2.390661 1.535693 18 H 4.386037 5.061764 4.339446 2.629081 2.236775 19 O 3.473233 4.674186 4.498875 3.045138 2.356900 20 O 2.589390 4.065700 3.043178 4.500222 1.430803 21 C 2.874662 4.446540 4.146013 4.147682 2.325455 22 H 3.846757 5.491510 5.044874 5.046696 3.165715 23 H 2.368919 3.987870 4.259599 4.260866 2.945155 16 17 18 19 20 16 H 0.000000 17 C 2.236557 0.000000 18 H 2.481423 1.091764 0.000000 19 O 3.138298 1.430627 2.044909 0.000000 20 O 2.044867 2.356874 3.138599 2.284291 0.000000 21 C 3.134019 2.325372 3.134230 1.417808 1.417744 22 H 3.751781 3.165569 3.752007 2.059031 2.059020 23 H 3.901476 2.945089 3.901566 2.078433 2.078444 21 22 23 21 C 0.000000 22 H 1.096885 0.000000 23 H 1.101025 1.797754 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): 1.9716645 1.0760336 1.0002669 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.0819812833 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000319 0.000000 0.000238 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.547740177 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 9.05D-02 1.08D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.10D-02 4.88D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D-04 1.62D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.47D-07 6.58D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.56D-10 1.90D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.67D-13 6.05D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-16 1.53D-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 -0.008271223 0.001928119 -0.002731395 2 6 -0.038867070 0.008446767 -0.014954764 3 6 -0.038753967 -0.008403265 -0.014907876 4 6 -0.008278406 -0.001922683 -0.002742277 5 1 0.001357531 -0.000443527 0.002811412 6 1 0.001355866 0.000441956 0.002811133 7 6 -0.000962612 0.000324810 -0.000978255 8 1 0.000546964 0.000135047 0.001504340 9 1 0.001138190 -0.000394270 -0.001929415 10 6 -0.000972545 -0.000314422 -0.000986670 11 1 0.000546330 -0.000136171 0.001499259 12 1 0.001132202 0.000399301 -0.001926826 13 1 -0.002183438 -0.000668990 -0.000712277 14 1 -0.002192863 0.000671779 -0.000715708 15 6 0.030630658 0.007817458 0.019507026 16 1 0.001146928 -0.001200187 0.000681460 17 6 0.030709239 -0.007886549 0.019536669 18 1 0.001146960 0.001198461 0.000684979 19 8 0.010888367 -0.000109409 -0.001409948 20 8 0.010889830 0.000113608 -0.001404425 21 6 0.008037666 0.000001156 -0.002937816 22 1 0.000735724 0.000000524 -0.000581884 23 1 0.000219669 0.000000487 -0.000116741 ------------------------------------------------------------------- Cartesian Forces: Max 0.038867070 RMS 0.009999365 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 = 0.000003476 at pt 19 Maximum DWI gradient std dev = 0.001758698 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 3.42564 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.108871 -0.671252 -0.731188 2 6 0 0.964707 -1.306697 -0.002791 3 6 0 0.962896 1.306640 -0.000821 4 6 0 2.108016 0.673701 -0.730184 5 1 0 2.801650 -1.264180 -1.324701 6 1 0 2.800059 1.268414 -1.322759 7 6 0 0.814393 -0.778537 1.440228 8 1 0 -0.127499 -1.174080 1.835833 9 1 0 1.611380 -1.167474 2.084198 10 6 0 0.813949 0.775832 1.441500 11 1 0 -0.127777 1.170184 1.838680 12 1 0 1.611375 1.164152 2.085276 13 1 0 0.987585 2.399540 -0.025637 14 1 0 0.990036 -2.399514 -0.029857 15 6 0 -0.530954 0.771953 -0.816853 16 1 0 -0.529225 1.235769 -1.805761 17 6 0 -0.530978 -0.770609 -0.818476 18 1 0 -0.528784 -1.232635 -1.808200 19 8 0 -1.760820 -1.142268 -0.181012 20 8 0 -1.761019 1.142163 -0.178621 21 6 0 -2.344334 -0.000696 0.423669 22 1 0 -3.423752 -0.000616 0.228752 23 1 0 -2.162857 -0.001863 1.509919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497820 0.000000 3 C 2.399740 2.613339 0.000000 4 C 1.344954 2.399632 1.497959 0.000000 5 H 1.088009 2.263540 3.426776 2.142420 0.000000 6 H 2.142429 3.426665 2.263658 1.088004 2.532596 7 C 2.530263 1.543973 2.539023 2.914299 3.439458 8 H 3.441480 2.142672 3.273565 3.872501 4.310106 9 H 2.901747 2.189314 3.299860 3.399605 3.612020 10 C 2.914009 2.538825 1.544095 2.530069 3.970450 11 H 3.872688 3.274062 2.142884 3.441559 4.951228 12 H 3.398335 3.298985 2.189207 2.900691 4.352183 13 H 3.344376 3.706378 1.093460 2.174919 4.289667 14 H 2.174982 1.093445 3.706367 3.344396 2.499510 15 C 3.009793 2.687096 1.784205 2.642220 3.938273 16 H 3.427971 3.456395 2.342917 2.903072 4.192361 17 C 2.643159 1.786003 2.686109 3.009670 3.406800 18 H 2.903847 2.344248 3.455379 3.427674 3.365495 19 O 3.936884 2.736292 3.667185 4.308970 4.705212 20 O 4.309275 3.668435 2.734663 3.936129 5.284121 21 C 4.649127 3.582913 3.581493 4.648614 5.579816 22 H 5.655188 4.584543 4.583045 5.654619 6.539529 23 H 4.870144 3.711138 3.710101 4.869785 5.854473 6 7 8 9 10 6 H 0.000000 7 C 3.970765 0.000000 8 H 4.951069 1.095499 0.000000 9 H 4.353604 1.095974 1.756539 0.000000 10 C 3.439243 1.554370 2.200905 2.196679 0.000000 11 H 4.310055 2.200901 2.344266 2.923969 1.095497 12 H 3.610892 2.196658 2.924591 2.331627 1.095960 13 H 2.499407 3.504130 4.180818 4.190956 2.195237 14 H 4.289694 2.195351 2.496272 2.524523 3.504101 15 C 3.405593 3.050965 3.314599 4.094761 2.628485 16 H 3.364296 4.049590 4.385198 5.048718 3.544060 17 C 3.937985 2.629036 2.714948 3.629424 3.050869 18 H 4.191909 3.544377 3.666529 4.442444 4.049373 19 O 5.283616 3.064709 2.595461 4.062456 3.597373 20 O 4.704086 3.597570 3.477268 4.672029 3.064221 21 C 5.579018 3.408224 2.878437 4.445943 3.407892 22 H 6.538612 4.476015 3.850326 5.491520 4.475683 23 H 5.853905 3.077677 2.371285 3.991656 3.077477 11 12 13 14 15 11 H 0.000000 12 H 1.756558 0.000000 13 H 2.496202 2.524133 0.000000 14 H 4.181350 4.190413 4.799056 0.000000 15 C 2.715326 3.628463 2.362418 3.604299 0.000000 16 H 3.667072 4.441561 2.612263 4.321720 1.092276 17 C 3.315076 4.094478 3.603397 2.364050 1.542563 18 H 4.385668 5.048170 4.320833 2.613604 2.236324 19 O 3.477560 4.671973 4.485786 3.028320 2.362437 20 O 2.595721 4.061866 3.026421 4.487082 1.434383 21 C 2.878601 4.445834 4.130943 4.132558 2.328998 22 H 3.850466 5.491436 5.028454 5.030220 3.171504 23 H 2.371356 3.991923 4.248523 4.249750 2.945466 16 17 18 19 20 16 H 0.000000 17 C 2.236132 0.000000 18 H 2.468405 1.092257 0.000000 19 O 3.132362 1.434225 2.042992 0.000000 20 O 2.042955 2.362438 3.132666 2.284432 0.000000 21 C 3.129509 2.328938 3.129718 1.417503 1.417440 22 H 3.747823 3.171391 3.748051 2.058305 2.058295 23 H 3.897977 2.945408 3.898065 2.078800 2.078807 21 22 23 21 C 0.000000 22 H 1.096875 0.000000 23 H 1.101306 1.797567 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): 1.9771695 1.0825210 1.0052099 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 661.1947892979 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000330 0.000000 0.000245 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.554169915 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 8.89D-02 1.04D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-02 4.86D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-04 1.60D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.38D-07 6.17D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.48D-10 1.76D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.58D-13 5.86D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.99D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.009209731 0.001543023 -0.002400836 2 6 -0.037013515 0.007818351 -0.013942612 3 6 -0.036874170 -0.007765464 -0.013883468 4 6 -0.009210067 -0.001538242 -0.002409823 5 1 0.001186080 -0.000440731 0.002837585 6 1 0.001185330 0.000438515 0.002837223 7 6 -0.001171265 0.000295954 -0.001349731 8 1 0.000567374 0.000113767 0.001496778 9 1 0.001116706 -0.000370139 -0.001983007 10 6 -0.001178689 -0.000284217 -0.001354582 11 1 0.000566509 -0.000114649 0.001490973 12 1 0.001110323 0.000374789 -0.001978772 13 1 -0.002232698 -0.000628386 -0.000735889 14 1 -0.002243443 0.000632046 -0.000739922 15 6 0.028942861 0.006488409 0.018335453 16 1 0.001303507 -0.001136137 0.000715290 17 6 0.029039256 -0.006560964 0.018378236 18 1 0.001305127 0.001133425 0.000720115 19 8 0.011714283 -0.000282050 -0.001123759 20 8 0.011711704 0.000282264 -0.001121244 21 6 0.008379995 -0.000000443 -0.003053823 22 1 0.000766648 0.000000246 -0.000604965 23 1 0.000237874 0.000000632 -0.000129219 ------------------------------------------------------------------- Cartesian Forces: Max 0.037013515 RMS 0.009542038 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 = 0.000003682 at pt 19 Maximum DWI gradient std dev = 0.001831477 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 = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 3.68914 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.104008 -0.670529 -0.732278 2 6 0 0.946710 -1.302960 -0.009477 3 6 0 0.944975 1.302931 -0.007474 4 6 0 2.103156 0.672979 -0.731277 5 1 0 2.808511 -1.267037 -1.308087 6 1 0 2.806919 1.271256 -1.306146 7 6 0 0.813759 -0.778391 1.439458 8 1 0 -0.124168 -1.173508 1.844722 9 1 0 1.618078 -1.169619 2.072413 10 6 0 0.813312 0.775693 1.440728 11 1 0 -0.124452 1.169608 1.847532 12 1 0 1.618032 1.166323 2.073521 13 1 0 0.974228 2.396015 -0.030038 14 1 0 0.976611 -2.395965 -0.034284 15 6 0 -0.516951 0.774870 -0.808004 16 1 0 -0.521166 1.229269 -1.801704 17 6 0 -0.516922 -0.773563 -0.809603 18 1 0 -0.520711 -1.226154 -1.804111 19 8 0 -1.756270 -1.142401 -0.181378 20 8 0 -1.756471 1.142295 -0.178986 21 6 0 -2.340061 -0.000697 0.422115 22 1 0 -3.419090 -0.000616 0.225081 23 1 0 -2.161381 -0.001859 1.509108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503912 0.000000 3 C 2.400676 2.605893 0.000000 4 C 1.343509 2.400562 1.504032 0.000000 5 H 1.087980 2.270238 3.430611 2.143338 0.000000 6 H 2.143347 3.430498 2.270327 1.087976 2.538294 7 C 2.528401 1.546693 2.538254 2.912235 3.430278 8 H 3.443645 2.145132 3.272071 3.873792 4.306920 9 H 2.889898 2.191524 3.300379 3.389860 3.585303 10 C 2.911943 2.538048 1.546805 2.528212 3.963527 11 H 3.873959 3.272532 2.145343 3.443709 4.949489 12 H 3.388614 3.299532 2.191394 2.888879 4.332868 13 H 3.342639 3.699135 1.093708 2.176021 4.291381 14 H 2.176086 1.093695 3.699129 3.342652 2.500582 15 C 2.994050 2.664080 1.748406 2.623209 3.934229 16 H 3.412396 3.432043 2.318244 2.888310 4.190698 17 C 2.624095 1.750052 2.663153 2.993899 3.398604 18 H 2.889065 2.319468 3.431095 3.412090 3.366219 19 O 3.927837 2.713195 3.647824 4.300368 4.703428 20 O 4.300670 3.648999 2.711648 3.927086 5.283825 21 C 4.640157 3.561604 3.560261 4.639648 5.577187 22 H 5.645347 4.561943 4.560524 5.644781 6.537388 23 H 4.864615 3.695834 3.694854 4.864258 5.851247 6 7 8 9 10 6 H 0.000000 7 C 3.963847 0.000000 8 H 4.949355 1.095475 0.000000 9 H 4.334268 1.095728 1.757065 0.000000 10 C 3.430068 1.554085 2.200333 2.197934 0.000000 11 H 4.306850 2.200333 2.343118 2.925571 1.095473 12 H 3.584217 2.197909 2.926162 2.335943 1.095716 13 H 2.500458 3.501717 4.178839 4.189104 2.194195 14 H 4.291407 2.194307 2.497354 2.520630 3.501677 15 C 3.397448 3.038831 3.314726 4.078748 2.612737 16 H 3.365039 4.039536 4.384902 5.033866 3.535524 17 C 3.933924 2.613238 2.712868 3.608476 3.038702 18 H 4.190245 3.535822 3.670695 4.427759 4.039306 19 O 5.283327 3.060174 2.601885 4.057898 3.593476 20 O 4.702303 3.593673 3.481775 4.669189 3.059683 21 C 5.576393 3.403877 2.882617 4.444854 3.403545 22 H 6.536475 4.471763 3.854274 5.491108 4.471430 23 H 5.850682 3.075599 2.373949 3.995658 3.075396 11 12 13 14 15 11 H 0.000000 12 H 1.757081 0.000000 13 H 2.497287 2.520235 0.000000 14 H 4.179340 4.188575 4.791983 0.000000 15 C 2.713254 3.607571 2.336013 3.589368 0.000000 16 H 3.671221 4.426906 2.595438 4.302258 1.092674 17 C 3.315164 4.078430 3.588520 2.337509 1.548434 18 H 4.385339 5.033309 4.301429 2.596674 2.235250 19 O 3.482053 4.669121 4.472015 3.010265 2.367383 20 O 2.602117 4.057295 3.008441 4.473249 1.437733 21 C 2.882768 4.444725 4.114995 4.116542 2.332044 22 H 3.854402 5.491000 5.011005 5.012699 3.176643 23 H 2.374014 3.995894 4.236840 4.238018 2.945584 16 17 18 19 20 16 H 0.000000 17 C 2.235088 0.000000 18 H 2.455425 1.092657 0.000000 19 O 3.126621 1.437599 2.041294 0.000000 20 O 2.041263 2.367419 3.126929 2.284698 0.000000 21 C 3.125151 2.332013 3.125358 1.417217 1.417156 22 H 3.744121 3.176570 3.744352 2.057633 2.057624 23 H 3.894542 2.945538 3.894627 2.079110 2.079111 21 22 23 21 C 0.000000 22 H 1.096871 0.000000 23 H 1.101582 1.797376 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): 1.9828044 1.0894247 1.0104499 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 662.3981891413 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.86D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000339 0.000000 0.000250 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.560253528 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 8.76D-02 9.97D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.02D-02 4.81D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-04 1.58D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.27D-07 6.47D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.37D-10 2.21D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.47D-13 5.62D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-16 1.48D-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 -0.010017440 0.001190024 -0.002023665 2 6 -0.034315166 0.006938314 -0.012515941 3 6 -0.034152441 -0.006876821 -0.012446403 4 6 -0.010008766 -0.001185836 -0.002029989 5 1 0.000985206 -0.000419146 0.002805000 6 1 0.000985747 0.000416151 0.002804642 7 6 -0.001345082 0.000253630 -0.001671670 8 1 0.000580433 0.000088319 0.001459869 9 1 0.001072023 -0.000330149 -0.001990799 10 6 -0.001349149 -0.000240411 -0.001672080 11 1 0.000579245 -0.000088919 0.001453320 12 1 0.001065362 0.000334284 -0.001984685 13 1 -0.002224884 -0.000564601 -0.000732713 14 1 -0.002236993 0.000569112 -0.000737390 15 6 0.026520138 0.005051480 0.016665825 16 1 0.001388179 -0.001066301 0.000702679 17 6 0.026630843 -0.005125218 0.016720150 18 1 0.001391287 0.001062602 0.000708705 19 8 0.012399392 -0.000421285 -0.000811968 20 8 0.012392001 0.000416533 -0.000813292 21 6 0.008616753 -0.000002413 -0.003127798 22 1 0.000788537 -0.000000103 -0.000620578 23 1 0.000254775 0.000000755 -0.000141219 ------------------------------------------------------------------- Cartesian Forces: Max 0.034315166 RMS 0.008878980 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 = 0.000003905 at pt 19 Maximum DWI gradient std dev = 0.002015863 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 = 0.26349 NET REACTION COORDINATE UP TO THIS POINT = 3.95262 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.098332 -0.669927 -0.733240 2 6 0 0.928867 -1.299448 -0.015851 3 6 0 0.927227 1.299455 -0.013808 4 6 0 2.097487 0.672380 -0.732242 5 1 0 2.814613 -1.269957 -1.290493 6 1 0 2.813029 1.274156 -1.288554 7 6 0 0.812989 -0.778258 1.438464 8 1 0 -0.120516 -1.173072 1.854039 9 1 0 1.624999 -1.171643 2.059753 10 6 0 0.812541 0.775568 1.439736 11 1 0 -0.120808 1.169168 1.856804 12 1 0 1.624909 1.168371 2.060907 13 1 0 0.959987 2.392671 -0.034695 14 1 0 0.962287 -2.392589 -0.038974 15 6 0 -0.503266 0.777238 -0.799447 16 1 0 -0.512115 1.222681 -1.797506 17 6 0 -0.503174 -0.775971 -0.801013 18 1 0 -0.511635 -1.219593 -1.799871 19 8 0 -1.751087 -1.142595 -0.181643 20 8 0 -1.751292 1.142486 -0.179252 21 6 0 -2.335326 -0.000699 0.420401 22 1 0 -3.413924 -0.000618 0.221024 23 1 0 -2.159673 -0.001854 1.508157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509500 0.000000 3 C 2.401569 2.598905 0.000000 4 C 1.342307 2.401456 1.509596 0.000000 5 H 1.087945 2.276316 3.434244 2.144431 0.000000 6 H 2.144440 3.434134 2.276371 1.087942 2.544114 7 C 2.525895 1.549226 2.537526 2.909683 3.419865 8 H 3.445353 2.147945 3.271087 3.874800 4.302610 9 H 2.876904 2.192959 3.300435 3.379187 3.556543 10 C 2.909388 2.537313 1.549323 2.525713 3.955580 11 H 3.874943 3.271502 2.148149 3.445402 4.946869 12 H 3.377976 3.299626 2.192803 2.875938 4.311927 13 H 3.341152 3.692298 1.093906 2.177126 4.293193 14 H 2.177193 1.093896 3.692296 3.341157 2.501542 15 C 2.977747 2.641524 1.713548 2.603733 3.929434 16 H 3.395446 3.407617 2.293289 2.871870 4.187771 17 C 2.604549 1.715008 2.640669 2.977564 3.389886 18 H 2.872588 2.294374 3.406751 3.395130 3.365402 19 O 3.917359 2.689655 3.628381 4.290550 4.700147 20 O 4.290845 3.629463 2.688211 3.916618 5.282256 21 C 4.629911 3.540060 3.538812 4.629412 5.573154 22 H 5.634143 4.539043 4.537723 5.633586 6.533803 23 H 4.858064 3.680412 3.679502 4.857714 5.846712 6 7 8 9 10 6 H 0.000000 7 C 3.955906 0.000000 8 H 4.946766 1.095451 0.000000 9 H 4.313294 1.095496 1.757596 0.000000 10 C 3.419665 1.553827 2.199872 2.199122 0.000000 11 H 4.302522 2.199876 2.342241 2.927188 1.095448 12 H 3.555517 2.199094 2.927739 2.340014 1.095486 13 H 2.501400 3.499514 4.177238 4.187277 2.193333 14 H 4.293217 2.193439 2.498636 2.516853 3.499460 15 C 3.388799 3.026605 3.315296 4.062348 2.597169 16 H 3.364263 4.028791 4.384833 5.017817 3.526239 17 C 3.929112 2.597605 2.711719 3.587432 3.026440 18 H 4.187317 3.526503 3.675078 4.411826 4.028544 19 O 5.281770 3.054828 2.608388 4.052488 3.588928 20 O 4.699033 3.589123 3.486475 4.665585 3.054340 21 C 5.572373 3.398962 2.887068 4.443283 3.398632 22 H 6.532903 4.466955 3.858487 5.490262 4.466624 23 H 5.846157 3.073171 2.376877 3.999551 3.072966 11 12 13 14 15 11 H 0.000000 12 H 1.757608 0.000000 13 H 2.498569 2.516461 0.000000 14 H 4.177700 4.186765 4.785262 0.000000 15 C 2.712112 3.586605 2.309887 3.574068 0.000000 16 H 3.675590 4.411028 2.577492 4.282110 1.092987 17 C 3.315684 4.061993 3.573286 2.311220 1.553209 18 H 4.385225 5.017250 4.281352 2.578590 2.233440 19 O 3.486735 4.665505 4.457536 2.990859 2.371603 20 O 2.608585 4.051878 2.989130 4.458693 1.440700 21 C 2.887201 4.443135 4.098100 4.099563 2.334451 22 H 3.858599 5.490131 4.992427 4.994032 3.180936 23 H 2.376934 3.999752 4.224502 4.225620 2.945455 16 17 18 19 20 16 H 0.000000 17 C 2.233312 0.000000 18 H 2.442275 1.092973 0.000000 19 O 3.120993 1.440597 2.039812 0.000000 20 O 2.039788 2.371679 3.121309 2.285082 0.000000 21 C 3.120876 2.334455 3.121083 1.416940 1.416881 22 H 3.740510 3.180911 3.740748 2.057008 2.057001 23 H 3.891187 2.945422 3.891268 2.079340 2.079336 21 22 23 21 C 0.000000 22 H 1.096871 0.000000 23 H 1.101848 1.797181 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): 1.9885409 1.0968243 1.0160531 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 663.7034506547 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.62D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000345 0.000000 0.000253 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 8161752 trying DSYEV. SCF Done: E(RB3LYP) = -500.565854352 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 8.65D-02 9.54D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-02 4.73D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-04 1.54D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-07 7.18D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.26D-10 2.29D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.37D-13 5.50D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.83D-16 1.47D-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 -0.010632593 0.000870156 -0.001601855 2 6 -0.030764106 0.005810196 -0.010688216 3 6 -0.030584725 -0.005742208 -0.010612190 4 6 -0.010613039 -0.000866573 -0.001604668 5 1 0.000760845 -0.000375748 0.002703834 6 1 0.000763047 0.000371861 0.002703602 7 6 -0.001466606 0.000198765 -0.001914326 8 1 0.000583759 0.000059748 0.001389725 9 1 0.001002096 -0.000273863 -0.001943155 10 6 -0.001466661 -0.000183972 -0.001909651 11 1 0.000582161 -0.000060055 0.001382523 12 1 0.000995345 0.000277390 -0.001935051 13 1 -0.002150807 -0.000477794 -0.000697984 14 1 -0.002164127 0.000483018 -0.000703238 15 6 0.023351453 0.003558151 0.014484292 16 1 0.001393939 -0.000987074 0.000642413 17 6 0.023469428 -0.003629493 0.014546451 18 1 0.001398238 0.000982514 0.000649345 19 8 0.012884083 -0.000519204 -0.000479960 20 8 0.012871269 0.000508592 -0.000485905 21 6 0.008718888 -0.000004733 -0.003147787 22 1 0.000798784 -0.000000510 -0.000626363 23 1 0.000269327 0.000000835 -0.000151834 ------------------------------------------------------------------- Cartesian Forces: Max 0.030764106 RMS 0.008012852 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 = 0.000004093 at pt 19 Maximum DWI gradient std dev = 0.002348422 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 = 0.26347 NET REACTION COORDINATE UP TO THIS POINT = 4.21609 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.091650 -0.669435 -0.734046 2 6 0 0.911252 -1.296264 -0.021783 3 6 0 0.909724 1.296314 -0.019693 4 6 0 2.090821 0.671890 -0.733049 5 1 0 2.819817 -1.272874 -1.271788 6 1 0 2.818256 1.277042 -1.269849 7 6 0 0.812070 -0.778144 1.437231 8 1 0 -0.116465 -1.172807 1.863873 9 1 0 1.632194 -1.173457 2.046139 10 6 0 0.811623 0.775464 1.438507 11 1 0 -0.116769 1.168902 1.866583 12 1 0 1.632052 1.170207 2.047357 13 1 0 0.944807 2.389620 -0.039541 14 1 0 0.947006 -2.389498 -0.043860 15 6 0 -0.490052 0.778986 -0.791328 16 1 0 -0.502209 1.215901 -1.793377 17 6 0 -0.489888 -0.777761 -0.792856 18 1 0 -0.501695 -1.212849 -1.795691 19 8 0 -1.745102 -1.142848 -0.181783 20 8 0 -1.745315 1.142732 -0.179396 21 6 0 -2.329996 -0.000703 0.418484 22 1 0 -3.408103 -0.000623 0.216469 23 1 0 -2.157660 -0.001847 1.507023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514455 0.000000 3 C 2.402378 2.592580 0.000000 4 C 1.341326 2.402272 1.514520 0.000000 5 H 1.087902 2.281596 3.437575 2.145642 0.000000 6 H 2.145650 3.437475 2.281612 1.087899 2.549917 7 C 2.522615 1.551453 2.536837 2.906530 3.408018 8 H 3.446497 2.151079 3.270695 3.875438 4.296992 9 H 2.862616 2.193432 3.299908 3.367421 3.525475 10 C 2.906233 2.536618 1.551533 2.522445 3.946420 11 H 3.875548 3.271055 2.151269 3.446529 4.943196 12 H 3.366262 3.299147 2.193253 2.861721 4.289074 13 H 3.339971 3.686080 1.094049 2.178279 4.295109 14 H 2.178345 1.094041 3.686080 3.339969 2.502415 15 C 2.960810 2.619641 1.680007 2.583752 3.923800 16 H 3.377097 3.383399 2.268475 2.853778 4.183529 17 C 2.584480 1.681247 2.618871 2.960596 3.380631 18 H 2.854440 2.269389 3.382628 3.376772 3.363112 19 O 3.905097 2.665587 3.608862 4.279191 4.695052 20 O 4.279473 3.609832 2.664268 3.904377 5.279100 21 C 4.618061 3.518239 3.517107 4.617579 5.567407 22 H 5.621217 4.515781 4.514583 5.620679 6.528440 23 H 4.850227 3.664830 3.664004 4.849890 5.840597 6 7 8 9 10 6 H 0.000000 7 C 3.946752 0.000000 8 H 4.943133 1.095427 0.000000 9 H 4.290392 1.095283 1.758133 0.000000 10 C 3.407836 1.553609 2.199556 2.200191 0.000000 11 H 4.296891 2.199563 2.341711 2.928781 1.095425 12 H 3.524535 2.200158 2.929283 2.343663 1.095274 13 H 2.502259 3.497600 4.176143 4.185460 2.192685 14 H 4.295130 2.192784 2.500150 2.513233 3.497531 15 C 3.379636 3.014408 3.316498 4.045637 2.581964 16 H 3.362039 4.017508 4.385225 5.000659 3.516421 17 C 3.923462 2.582321 2.711773 3.566469 3.014203 18 H 4.183078 3.516636 3.680001 4.394848 4.017241 19 O 5.278635 3.048499 2.614969 4.046073 3.583588 20 O 4.693964 3.583778 3.491392 4.661041 3.048020 21 C 5.566650 3.393352 2.891832 4.441122 3.393030 22 H 6.527566 4.461464 3.863009 5.488882 4.461141 23 H 5.840061 3.070310 2.380118 4.003287 3.070105 11 12 13 14 15 11 H 0.000000 12 H 1.758140 0.000000 13 H 2.500081 2.512851 0.000000 14 H 4.176557 4.184971 4.779121 0.000000 15 C 2.712170 3.565742 2.284326 3.558530 0.000000 16 H 3.680500 4.394132 2.558791 4.261448 1.093226 17 C 3.316825 4.045247 3.557827 2.285466 1.556748 18 H 4.385562 5.000085 4.260776 2.559716 2.230759 19 O 3.491627 4.660950 4.442316 2.969950 2.374898 20 O 2.615125 4.045466 2.968340 4.443378 1.443072 21 C 2.891944 4.440955 4.080167 4.081525 2.336013 22 H 3.863101 5.488731 4.972588 4.974080 3.184096 23 H 2.380162 4.003447 4.211445 4.212489 2.945001 16 17 18 19 20 16 H 0.000000 17 C 2.230669 0.000000 18 H 2.428751 1.093215 0.000000 19 O 3.115399 1.443004 2.038544 0.000000 20 O 2.038528 2.375020 3.115727 2.285581 0.000000 21 C 3.116610 2.336056 3.116818 1.416657 1.416600 22 H 3.736794 3.184126 3.737042 2.056418 2.056413 23 H 3.887938 2.944986 3.888015 2.079459 2.079447 21 22 23 21 C 0.000000 22 H 1.096871 0.000000 23 H 1.102097 1.796981 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): 1.9943253 1.1048295 1.0221106 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 665.1244792029 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.35D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000349 0.000000 0.000255 Rot= 1.000000 0.000000 0.000059 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 8161752 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.570839075 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 8.56D-02 9.13D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.94D-02 4.63D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.17D-04 1.50D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.05D-07 7.48D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.14D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.28D-13 5.44D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-16 1.40D-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 -0.010972498 0.000583542 -0.001137114 2 6 -0.026396245 0.004460060 -0.008510435 3 6 -0.026211444 -0.004389359 -0.008434101 4 6 -0.010940934 -0.000580751 -0.001135573 5 1 0.000520225 -0.000307554 0.002521331 6 1 0.000524365 0.000302720 0.002521382 7 6 -0.001517509 0.000132967 -0.002041949 8 1 0.000574025 0.000029750 0.001282217 9 1 0.000904339 -0.000201849 -0.001828843 10 6 -0.001513294 -0.000116587 -0.002031998 11 1 0.000571957 -0.000029782 0.001274627 12 1 0.000897775 0.000204739 -0.001818865 13 1 -0.002001364 -0.000370247 -0.000627565 14 1 -0.002015446 0.000375885 -0.000633158 15 6 0.019477629 0.002085604 0.011805299 16 1 0.001315986 -0.000892087 0.000535824 17 6 0.019591884 -0.002149507 0.011869167 18 1 0.001320935 0.000886995 0.000543108 19 8 0.013085189 -0.000568927 -0.000133972 20 8 0.013066683 0.000551811 -0.000145137 21 6 0.008644282 -0.000007314 -0.003095864 22 1 0.000793465 -0.000000950 -0.000618692 23 1 0.000279997 0.000000841 -0.000159688 ------------------------------------------------------------------- Cartesian Forces: Max 0.026396245 RMS 0.006961388 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 = 0.000004159 at pt 19 Maximum DWI gradient std dev = 0.002894005 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 = 0.26342 NET REACTION COORDINATE UP TO THIS POINT = 4.47952 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.083695 -0.669049 -0.734638 2 6 0 0.893996 -1.293562 -0.027082 3 6 0 0.892599 1.293662 -0.024938 4 6 0 2.082893 0.671505 -0.733637 5 1 0 2.823901 -1.275657 -1.251873 6 1 0 2.822383 1.279782 -1.249930 7 6 0 0.810988 -0.778059 1.435744 8 1 0 -0.111919 -1.172769 1.874328 9 1 0 1.639708 -1.174922 2.031519 10 6 0 0.810545 0.775390 1.437029 11 1 0 -0.112240 1.168863 1.876973 12 1 0 1.639509 1.171693 2.032827 13 1 0 0.928649 2.387029 -0.044453 14 1 0 0.930727 -2.386859 -0.048820 15 6 0 -0.477557 0.780024 -0.783900 16 1 0 -0.491633 1.208856 -1.789604 17 6 0 -0.477316 -0.778840 -0.785383 18 1 0 -0.491076 -1.205847 -1.791858 19 8 0 -1.738078 -1.143156 -0.181757 20 8 0 -1.738302 1.143029 -0.179378 21 6 0 -2.323880 -0.000709 0.416308 22 1 0 -3.401416 -0.000633 0.211270 23 1 0 -2.155229 -0.001841 1.505650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518564 0.000000 3 C 2.403043 2.587225 0.000000 4 C 1.340554 2.402953 1.518596 0.000000 5 H 1.087847 2.285819 3.440450 2.146882 0.000000 6 H 2.146888 3.440368 2.285796 1.087844 2.555440 7 C 2.518377 1.553220 2.536194 2.902618 3.394511 8 H 3.446906 2.154488 3.271017 3.875568 4.289844 9 H 2.846868 2.192716 3.298651 3.354370 3.491865 10 C 2.902318 2.535971 1.553283 2.518224 3.935809 11 H 3.875637 3.271310 2.154656 3.446920 4.938246 12 H 3.353281 3.297953 2.192521 2.846067 4.263983 13 H 3.339176 3.680795 1.094135 2.179513 4.297105 14 H 2.179577 1.094131 3.680796 3.339169 2.503241 15 C 2.943170 2.598785 1.648386 2.563241 3.917199 16 H 3.357349 3.359843 2.244401 2.834077 4.177886 17 C 2.563865 1.649380 2.598117 2.942932 3.370827 18 H 2.834663 2.245117 3.359183 3.357022 3.359395 19 O 3.890553 2.640901 3.589309 4.265839 4.687681 20 O 4.266099 3.590147 2.639731 3.889867 5.273896 21 C 4.604136 3.496110 3.495116 4.603682 5.559494 22 H 5.606065 4.492108 4.491053 5.605556 6.520816 23 H 4.840716 3.649052 3.648327 4.840401 5.832519 6 7 8 9 10 6 H 0.000000 7 C 3.936148 0.000000 8 H 4.938231 1.095404 0.000000 9 H 4.265232 1.095092 1.758668 0.000000 10 C 3.394356 1.553450 2.199431 2.201056 0.000000 11 H 4.289736 2.199440 2.341634 2.930279 1.095401 12 H 3.491041 2.201019 2.930721 2.346615 1.095085 13 H 2.503078 3.496085 4.175724 4.183631 2.192286 14 H 4.297125 2.192375 2.501925 2.509833 3.496000 15 C 3.369948 3.002463 3.318624 4.028798 2.567441 16 H 3.358420 4.005936 4.386425 4.982570 3.506383 17 C 3.916854 2.567709 2.713440 3.545928 3.002221 18 H 4.177446 3.506535 3.685889 4.377147 4.005650 19 O 5.273465 3.040944 2.621594 4.038445 3.577257 20 O 4.686644 3.577439 3.496534 4.655310 3.040485 21 C 5.558780 3.386874 2.896950 4.438211 3.386565 22 H 6.519988 4.455117 3.867874 5.486820 4.454808 23 H 5.832016 3.066895 2.383718 4.006770 3.066694 11 12 13 14 15 11 H 0.000000 12 H 1.758671 0.000000 13 H 2.501851 2.509473 0.000000 14 H 4.176078 4.183171 4.773891 0.000000 15 C 2.713834 3.545324 2.259793 3.542987 0.000000 16 H 3.686370 4.376542 2.539851 4.240590 1.093406 17 C 3.318880 4.028378 3.542378 2.260715 1.558865 18 H 4.386694 4.981998 4.240024 2.540570 2.227071 19 O 3.496734 4.655212 4.426341 2.947370 2.376996 20 O 2.621702 4.037855 2.945907 4.427287 1.444540 21 C 2.897032 4.438030 4.061101 4.062330 2.336440 22 H 3.867941 5.486651 4.951342 4.952695 3.185708 23 H 2.383743 4.006885 4.197598 4.198550 2.944136 16 17 18 19 20 16 H 0.000000 17 C 2.227017 0.000000 18 H 2.414705 1.093397 0.000000 19 O 3.109785 1.444511 2.037491 0.000000 20 O 2.037485 2.377164 3.110126 2.286187 0.000000 21 C 3.112270 2.336525 3.112479 1.416345 1.416291 22 H 3.732720 3.185794 3.732980 2.055851 2.055850 23 H 3.884848 2.944139 3.884919 2.079413 2.079393 21 22 23 21 C 0.000000 22 H 1.096870 0.000000 23 H 1.102321 1.796776 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): 2.0000486 1.1135855 1.0287448 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 666.6764425510 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000350 0.000000 0.000254 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.575090377 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 8.49D-02 8.74D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.91D-02 4.51D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.14D-04 1.46D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.95D-07 7.60D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.06D-10 1.91D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.22D-13 5.40D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.77D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010923090 0.000332442 -0.000636094 2 6 -0.021343842 0.002958118 -0.006104224 3 6 -0.021169095 -0.002890243 -0.006035530 4 6 -0.010879806 -0.000330949 -0.000629526 5 1 0.000273633 -0.000213069 0.002241912 6 1 0.000279760 0.000207353 0.002242434 7 6 -0.001481054 0.000059431 -0.002011068 8 1 0.000546617 0.000001202 0.001133692 9 1 0.000776120 -0.000117225 -0.001636382 10 6 -0.001473005 -0.000041595 -0.001996429 11 1 0.000544066 -0.000001008 0.001126180 12 1 0.000770131 0.000119550 -0.001625024 13 1 -0.001769206 -0.000248190 -0.000519453 14 1 -0.001783211 0.000253768 -0.000524916 15 6 0.015048510 0.000757599 0.008707104 16 1 0.001153465 -0.000772292 0.000389074 17 6 0.015144915 -0.000807870 0.008764417 18 1 0.001158261 0.000767289 0.000395874 19 8 0.012883538 -0.000565746 0.000217174 20 8 0.012859671 0.000542009 0.000200597 21 6 0.008332486 -0.000009941 -0.002945031 22 1 0.000766841 -0.000001373 -0.000592217 23 1 0.000284292 0.000000740 -0.000162565 ------------------------------------------------------------------- Cartesian Forces: Max 0.021343842 RMS 0.005770501 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 = 0.000003969 at pt 28 Maximum DWI gradient std dev = 0.003748729 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 = 0.26334 NET REACTION COORDINATE UP TO THIS POINT = 4.74286 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.074116 -0.668770 -0.734908 2 6 0 0.877347 -1.291572 -0.031477 3 6 0 0.876096 1.291730 -0.029277 4 6 0 2.073357 0.671226 -0.733900 5 1 0 2.826483 -1.278056 -1.230849 6 1 0 2.825039 1.282120 -1.228897 7 6 0 0.809725 -0.778014 1.434016 8 1 0 -0.106788 -1.173026 1.885493 9 1 0 1.647543 -1.175828 2.015977 10 6 0 0.809291 0.775363 1.435316 11 1 0 -0.107132 1.169121 1.888060 12 1 0 1.647279 1.172618 2.017403 13 1 0 0.911591 2.385142 -0.049188 14 1 0 0.913526 -2.384916 -0.053609 15 6 0 -0.466174 0.780262 -0.777596 16 1 0 -0.480704 1.201580 -1.786619 17 6 0 -0.465859 -0.779116 -0.779033 18 1 0 -0.480102 -1.198619 -1.788808 19 8 0 -1.729701 -1.143519 -0.181491 20 8 0 -1.729942 1.143374 -0.179125 21 6 0 -2.316727 -0.000719 0.413809 22 1 0 -3.393582 -0.000649 0.205251 23 1 0 -2.152223 -0.001834 1.503974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521498 0.000000 3 C 2.403482 2.583303 0.000000 4 C 1.339997 2.403417 1.521496 0.000000 5 H 1.087770 2.288627 3.442613 2.147989 0.000000 6 H 2.147995 3.442559 2.288571 1.087769 2.560177 7 C 2.512937 1.554343 2.535641 2.897744 3.379181 8 H 3.446320 2.158089 3.272220 3.874986 4.280970 9 H 2.829566 2.190586 3.296519 3.339873 3.455754 10 C 2.897443 2.535416 1.554391 2.512809 3.923523 11 H 3.875003 3.272435 2.158229 3.446318 4.931772 12 H 3.338879 3.295897 2.190390 2.828887 4.236445 13 H 3.338870 3.676916 1.094169 2.180834 4.299088 14 H 2.180893 1.094167 3.676917 3.338863 2.504085 15 C 2.924823 2.579581 1.619651 2.542246 3.909438 16 H 3.336377 3.337759 2.222000 2.812956 4.170727 17 C 2.542754 1.620387 2.579027 2.924576 3.360446 18 H 2.813445 2.222503 3.337223 3.336061 3.354271 19 O 3.873071 2.615554 3.569844 4.249906 4.677400 20 O 4.250132 3.570534 2.614556 3.872439 5.265972 21 C 4.587520 3.473713 3.472876 4.587110 5.548793 22 H 5.588024 4.468037 4.467147 5.587562 6.510251 23 H 4.829010 3.633087 3.632476 4.828728 5.821986 6 7 8 9 10 6 H 0.000000 7 C 3.923870 0.000000 8 H 4.931813 1.095382 0.000000 9 H 4.237595 1.094931 1.759179 0.000000 10 C 3.379065 1.553378 2.199563 2.201586 0.000000 11 H 4.280867 2.199572 2.342148 2.931558 1.095378 12 H 3.455079 2.201546 2.931927 2.348447 1.094925 13 H 2.503928 3.495115 4.176199 4.181750 2.192169 14 H 4.299109 2.192245 2.503964 2.506763 3.495015 15 C 3.359705 2.991216 3.322128 4.012249 2.554176 16 H 3.353428 3.994557 4.388960 4.963994 3.496657 17 C 3.909102 2.554350 2.717314 3.526462 2.990946 18 H 4.170315 3.496735 3.693306 4.359333 3.994261 19 O 5.265590 3.031854 2.628144 4.029353 3.569685 20 O 4.676444 3.569855 3.501854 4.648072 3.031428 21 C 5.548145 3.379306 2.902411 4.434327 3.379019 22 H 6.509495 4.447691 3.873074 5.483860 4.447404 23 H 5.821534 3.062758 2.387688 4.009817 3.062566 11 12 13 14 15 11 H 0.000000 12 H 1.759177 0.000000 13 H 2.503883 2.506441 0.000000 14 H 4.176482 4.181332 4.770060 0.000000 15 C 2.717691 3.525996 2.237063 3.527901 0.000000 16 H 3.693761 4.358868 2.521501 4.220208 1.093548 17 C 3.322303 4.011817 3.527402 2.237753 1.559379 18 H 4.389152 4.963442 4.219766 2.521987 2.222322 19 O 3.502009 4.647969 4.409690 2.923024 2.377557 20 O 2.628199 4.028798 2.921740 4.410500 1.444690 21 C 2.902456 4.434138 4.040882 4.041956 2.335363 22 H 3.873108 5.483679 4.928616 4.929799 3.185205 23 H 2.387688 4.009883 4.182932 4.183774 2.942787 16 17 18 19 20 16 H 0.000000 17 C 2.222297 0.000000 18 H 2.400201 1.093541 0.000000 19 O 3.104178 1.444695 2.036665 0.000000 20 O 2.036669 2.377764 3.104531 2.286894 0.000000 21 C 3.107794 2.335484 3.108002 1.415970 1.415921 22 H 3.727970 3.185340 3.728239 2.055291 2.055294 23 H 3.882033 2.942807 3.882099 2.079125 2.079097 21 22 23 21 C 0.000000 22 H 1.096866 0.000000 23 H 1.102508 1.796568 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): 2.0054801 1.1232592 1.0361030 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 668.3689981920 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.74D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000344 0.000000 0.000248 Rot= 1.000000 0.000000 0.000062 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.578528641 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 8.43D-02 8.42D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-02 4.39D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.12D-04 1.43D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.88D-07 7.48D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-10 1.58D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-13 5.37D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-16 1.42D-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 -0.010331011 0.000125682 -0.000123028 2 6 -0.015918603 0.001452374 -0.003707346 3 6 -0.015770982 -0.001393896 -0.003653975 4 6 -0.010278736 -0.000126431 -0.000111215 5 1 0.000038330 -0.000096742 0.001850962 6 1 0.000046054 0.000090426 0.001852151 7 6 -0.001350954 -0.000014301 -0.001775455 8 1 0.000495214 -0.000021153 0.000943016 9 1 0.000616626 -0.000028921 -0.001359350 10 6 -0.001340538 0.000033232 -0.001757893 11 1 0.000492256 0.000021528 0.000936242 12 1 0.000611691 0.000030881 -0.001347641 13 1 -0.001454037 -0.000124616 -0.000377726 14 1 -0.001466742 0.000129541 -0.000382369 15 6 0.010411706 -0.000239343 0.005395134 16 1 0.000914887 -0.000617510 0.000217555 17 6 0.010476627 0.000208556 0.005437176 18 1 0.000918555 0.000613547 0.000222853 19 8 0.012113054 -0.000510964 0.000557710 20 8 0.012085143 0.000481489 0.000536299 21 6 0.007702281 -0.000012189 -0.002656527 22 1 0.000711050 -0.000001695 -0.000539616 23 1 0.000278126 0.000000507 -0.000156958 ------------------------------------------------------------------- Cartesian Forces: Max 0.015918603 RMS 0.004527436 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 = 0.000003364 at pt 28 Maximum DWI gradient std dev = 0.004997387 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 = 0.26318 NET REACTION COORDINATE UP TO THIS POINT = 5.00603 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.062578 -0.668604 -0.734679 2 6 0 0.861729 -1.290604 -0.034636 3 6 0 0.860632 1.290822 -0.032384 4 6 0 2.061883 0.671056 -0.733654 5 1 0 2.826937 -1.279619 -1.209451 6 1 0 2.825607 1.283600 -1.207475 7 6 0 0.808260 -0.778028 1.432145 8 1 0 -0.101081 -1.173638 1.897332 9 1 0 1.655539 -1.175898 1.999964 10 6 0 0.807839 0.775400 1.433467 11 1 0 -0.101459 1.169736 1.899811 12 1 0 1.655205 1.172709 2.001538 13 1 0 0.894028 2.384274 -0.053294 14 1 0 0.895804 -2.383989 -0.057770 15 6 0 -0.456455 0.779714 -0.773127 16 1 0 -0.470031 1.194418 -1.785045 17 6 0 -0.456083 -0.778591 -0.774526 18 1 0 -0.469392 -1.191496 -1.787177 19 8 0 -1.719655 -1.143930 -0.180855 20 8 0 -1.719922 1.143758 -0.178510 21 6 0 -2.308265 -0.000734 0.410957 22 1 0 -3.384310 -0.000674 0.198283 23 1 0 -2.148445 -0.001829 1.501951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522820 0.000000 3 C 2.403590 2.581427 0.000000 4 C 1.339661 2.403561 1.522791 0.000000 5 H 1.087654 2.289618 3.443691 2.148680 0.000000 6 H 2.148685 3.443674 2.289545 1.087654 2.563220 7 C 2.506075 1.554683 2.535297 2.891730 3.362243 8 H 3.444410 2.161755 3.274487 3.873422 4.270435 9 H 2.810926 2.186982 3.293482 3.324007 3.418081 10 C 2.891431 2.535075 1.554724 2.505978 3.909588 11 H 3.873382 3.274613 2.161864 3.444396 4.923652 12 H 3.323142 3.292950 2.186810 2.810395 4.206818 13 H 3.339140 3.675067 1.094161 2.182175 4.300808 14 H 2.182227 1.094160 3.675067 3.339140 2.505050 15 C 2.905964 2.563043 1.595196 2.520989 3.900242 16 H 3.314849 3.318561 2.202675 2.791042 4.161990 17 C 2.521377 1.595689 2.562613 2.905736 3.349389 18 H 2.791422 2.202976 3.318157 3.314568 3.347733 19 O 3.852005 2.589679 3.550767 4.230815 4.663467 20 O 4.230991 3.551301 2.588868 3.851452 5.254476 21 C 4.567582 3.451258 3.450591 4.567234 5.534579 22 H 5.566429 4.443762 4.443051 5.566035 6.495922 23 H 4.814543 3.617069 3.616584 4.814308 5.808517 6 7 8 9 10 6 H 0.000000 7 C 3.909935 0.000000 8 H 4.923753 1.095357 0.000000 9 H 4.207832 1.094806 1.759617 0.000000 10 C 3.362176 1.553429 2.200013 2.201608 0.000000 11 H 4.270352 2.200020 2.343376 2.932417 1.095354 12 H 3.417588 2.201568 2.932703 2.348608 1.094801 13 H 2.504918 3.494859 4.177789 4.179783 2.192341 14 H 4.300833 2.192400 2.506222 2.504186 3.494748 15 C 3.348804 2.981491 3.327645 3.996869 2.543130 16 H 3.347054 3.984330 4.393599 4.945982 3.488172 17 C 3.899944 2.543219 2.724135 3.509216 2.981211 18 H 4.161630 3.488177 3.702914 4.342581 3.984036 19 O 5.254166 3.020929 2.634298 4.018573 3.560631 20 O 4.662634 3.560783 3.507148 4.638996 3.020551 21 C 5.534029 3.370422 2.908037 4.429187 3.370165 22 H 6.495274 4.438957 3.878428 5.479715 4.438702 23 H 5.808142 3.057689 2.391895 4.012075 3.057514 11 12 13 14 15 11 H 0.000000 12 H 1.759610 0.000000 13 H 2.506135 2.503920 0.000000 14 H 4.177991 4.179419 4.768265 0.000000 15 C 2.724469 3.508891 2.217335 3.514164 0.000000 16 H 3.703325 4.342271 2.505070 4.201663 1.093683 17 C 3.327734 3.996454 3.513786 2.217801 1.558305 18 H 4.393708 4.945477 4.201356 2.505324 2.216784 19 O 3.507247 4.638895 4.392703 2.897157 2.376314 20 O 2.634296 4.018076 2.896083 4.393358 1.443069 21 C 2.908037 4.428997 4.019760 4.020655 2.332457 22 H 3.878423 5.479532 4.904635 4.905622 3.181977 23 H 2.391864 4.012092 4.167604 4.168317 2.941024 16 17 18 19 20 16 H 0.000000 17 C 2.216778 0.000000 18 H 2.385915 1.093677 0.000000 19 O 3.098848 1.443098 2.036097 0.000000 20 O 2.036111 2.376541 3.099201 2.287690 0.000000 21 C 3.103210 2.332597 3.103411 1.415486 1.415443 22 H 3.722211 3.182141 3.722480 2.054715 2.054722 23 H 3.879745 2.941053 3.879805 2.078483 2.078449 21 22 23 21 C 0.000000 22 H 1.096860 0.000000 23 H 1.102639 1.796361 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): 2.0101548 1.1339597 1.0443042 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 670.1864588453 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.41D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000320 -0.000001 0.000229 Rot= 1.000000 0.000000 0.000059 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.581139120 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 8.39D-02 8.19D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.86D-02 4.29D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-04 1.40D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.83D-07 7.19D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D-10 1.65D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.16D-13 5.52D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-16 1.45D-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 -0.009024883 -0.000017086 0.000334732 2 6 -0.010681893 0.000194523 -0.001691751 3 6 -0.010573706 -0.000150847 -0.001657085 4 6 -0.008969847 0.000012850 0.000351112 5 1 -0.000154888 0.000021261 0.001349728 6 1 -0.000146615 -0.000027592 0.001351729 7 6 -0.001153279 -0.000072283 -0.001315209 8 1 0.000412279 -0.000030920 0.000716734 9 1 0.000431530 0.000044051 -0.001010035 10 6 -0.001143021 0.000091669 -0.001297774 11 1 0.000409137 0.000031477 0.000711424 12 1 0.000428088 -0.000042176 -0.000999508 13 1 -0.001074670 -0.000021198 -0.000220224 14 1 -0.001084783 0.000024944 -0.000223357 15 6 0.006182152 -0.000694600 0.002282102 16 1 0.000629032 -0.000423850 0.000051613 17 6 0.006210117 0.000685508 0.002303522 18 1 0.000630774 0.000421956 0.000054588 19 8 0.010581644 -0.000419481 0.000854118 20 8 0.010552374 0.000386804 0.000829678 21 6 0.006667260 -0.000013371 -0.002185270 22 1 0.000617413 -0.000001810 -0.000452787 23 1 0.000255786 0.000000171 -0.000138079 ------------------------------------------------------------------- Cartesian Forces: Max 0.010681893 RMS 0.003349310 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 = 0.000002356 at pt 33 Maximum DWI gradient std dev = 0.006523699 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 = 0.26291 NET REACTION COORDINATE UP TO THIS POINT = 5.26894 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.049072 -0.668544 -0.733737 2 6 0 0.847680 -1.290916 -0.036342 3 6 0 0.846731 1.291195 -0.034044 4 6 0 2.048464 0.670985 -0.732682 5 1 0 2.824405 -1.279741 -1.189693 6 1 0 2.823235 1.283614 -1.187670 7 6 0 0.806517 -0.778108 1.430400 8 1 0 -0.095149 -1.174586 1.909500 9 1 0 1.663159 -1.174954 1.984557 10 6 0 0.806110 0.775514 1.431749 11 1 0 -0.095570 1.170690 1.911887 12 1 0 1.662753 1.171796 1.986300 13 1 0 0.876913 2.384688 -0.056131 14 1 0 0.878522 -2.384344 -0.060651 15 6 0 -0.448888 0.778690 -0.771412 16 1 0 -0.460581 1.188316 -1.785599 17 6 0 -0.448493 -0.777569 -0.772791 18 1 0 -0.459929 -1.185404 -1.787697 19 8 0 -1.707852 -1.144394 -0.179648 20 8 0 -1.708154 1.144181 -0.177333 21 6 0 -2.298353 -0.000756 0.407872 22 1 0 -3.373466 -0.000709 0.190515 23 1 0 -2.143720 -0.001830 1.499675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522186 0.000000 3 C 2.403284 2.582113 0.000000 4 C 1.339530 2.403296 1.522143 0.000000 5 H 1.087473 2.288621 3.443317 2.148552 0.000000 6 H 2.148558 3.443338 2.288554 1.087473 2.563355 7 C 2.497886 1.554348 2.535395 2.884653 3.344905 8 H 3.440997 2.165354 3.277892 3.870702 4.259090 9 H 2.791863 2.182312 3.289863 3.307467 3.381617 10 C 2.884370 2.535183 1.554389 2.497825 3.894810 11 H 3.870607 3.277930 2.165432 3.440978 4.914332 12 H 3.306765 3.289434 2.182187 2.791495 4.176889 13 H 3.339960 3.675774 1.094132 2.183353 4.301828 14 H 2.183392 1.094132 3.675773 3.339974 2.506260 15 C 2.887164 2.550429 1.576389 2.499974 3.889286 16 H 3.294344 3.304246 2.188057 2.769761 4.151812 17 C 2.500249 1.576689 2.550125 2.886990 3.337341 18 H 2.770030 2.188200 3.303968 3.294127 3.339664 19 O 3.827261 2.563737 3.532589 4.208486 4.645413 20 O 4.208599 3.532968 2.563120 3.826814 5.238736 21 C 4.544152 3.429193 3.428699 4.543888 5.516399 22 H 5.541134 4.419748 4.419220 5.540830 6.477229 23 H 4.797097 3.601328 3.600972 4.796926 5.792065 6 7 8 9 10 6 H 0.000000 7 C 3.895143 0.000000 8 H 4.914486 1.095323 0.000000 9 H 4.177721 1.094720 1.759909 0.000000 10 C 3.344894 1.553623 2.200773 2.201012 0.000000 11 H 4.259041 2.200774 2.345277 2.932654 1.095319 12 H 3.381318 2.200976 2.932853 2.346751 1.094716 13 H 2.506175 3.495427 4.180555 4.177756 2.192771 14 H 4.301859 2.192808 2.508594 2.502229 3.495311 15 C 3.336916 2.974498 3.335822 3.984073 2.535538 16 H 3.339169 3.976809 4.401204 4.930455 3.482275 17 C 3.889062 2.535567 2.734439 3.495705 2.974238 18 H 4.151535 3.482229 3.715164 4.328684 3.976542 19 O 5.238519 3.008067 2.639367 4.006049 3.550021 20 O 4.644751 3.550151 3.511885 4.627948 3.007754 21 C 5.515979 3.360068 2.913224 4.422471 3.359853 22 H 6.476726 4.428761 3.883331 5.474032 4.428549 23 H 5.791789 3.051443 2.395820 4.012936 3.051290 11 12 13 14 15 11 H 0.000000 12 H 1.759898 0.000000 13 H 2.508507 2.502035 0.000000 14 H 4.180673 4.177458 4.769034 0.000000 15 C 2.734701 3.495503 2.201954 3.503139 0.000000 16 H 3.715500 4.328515 2.492238 4.187188 1.093848 17 C 3.335830 3.983713 3.502880 2.202235 1.556260 18 H 4.401233 4.930033 4.187006 2.492307 2.211476 19 O 3.511920 4.627855 4.376149 2.870709 2.373484 20 O 2.639312 4.005632 2.869864 4.376642 1.439536 21 C 2.913177 4.422293 3.998494 3.999193 2.327824 22 H 3.883284 5.473858 4.880233 4.881005 3.175834 23 H 2.395754 4.012909 4.152134 4.152702 2.939303 16 17 18 19 20 16 H 0.000000 17 C 2.211476 0.000000 18 H 2.373721 1.093844 0.000000 19 O 3.094559 1.439571 2.035882 0.000000 20 O 2.035904 2.373697 3.094883 2.288576 0.000000 21 C 3.098808 2.327957 3.098986 1.414842 1.414807 22 H 3.715334 3.175994 3.715579 2.054095 2.054105 23 H 3.878456 2.939331 3.878506 2.077392 2.077357 21 22 23 21 C 0.000000 22 H 1.096865 0.000000 23 H 1.102700 1.796156 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): 2.0133024 1.1455658 1.0533119 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 672.0557138537 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.08D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000259 -0.000001 0.000182 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.582981498 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 8.36D-02 8.06D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.84D-02 4.22D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-04 1.39D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.79D-07 6.59D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.95D-10 1.69D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-13 5.26D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-16 1.46D-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 -0.006921700 -0.000073737 0.000602018 2 6 -0.006310091 -0.000523577 -0.000426202 3 6 -0.006241962 0.000551157 -0.000406157 4 6 -0.006873301 0.000065349 0.000620961 5 1 -0.000260413 0.000097606 0.000788440 6 1 -0.000253215 -0.000103128 0.000791199 7 6 -0.000970395 -0.000093638 -0.000709408 8 1 0.000293412 -0.000024398 0.000475183 9 1 0.000238779 0.000076143 -0.000637055 10 6 -0.000962865 0.000112534 -0.000695311 11 1 0.000290487 0.000025217 0.000471802 12 1 0.000236946 -0.000074199 -0.000629163 13 1 -0.000682480 0.000037745 -0.000084053 14 1 -0.000689396 -0.000035357 -0.000085505 15 6 0.003071652 -0.000562441 -0.000026904 16 1 0.000352955 -0.000212947 -0.000065200 17 6 0.003072388 0.000570078 -0.000023858 18 1 0.000352784 0.000213434 -0.000064549 19 8 0.008195612 -0.000321255 0.001035265 20 8 0.008168837 0.000289942 0.001011103 21 6 0.005196677 -0.000012749 -0.001512361 22 1 0.000481976 -0.000001640 -0.000327982 23 1 0.000213314 -0.000000138 -0.000102263 ------------------------------------------------------------------- Cartesian Forces: Max 0.008195612 RMS 0.002309804 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 = 0.000001320 at pt 33 Maximum DWI gradient std dev = 0.007740880 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 = 0.26267 NET REACTION COORDINATE UP TO THIS POINT = 5.53161 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034310 -0.668558 -0.732042 2 6 0 0.835504 -1.292429 -0.036782 3 6 0 0.834694 1.292763 -0.034440 4 6 0 2.033809 0.670970 -0.730936 5 1 0 2.818101 -1.278119 -1.174949 6 1 0 2.817131 1.281862 -1.172838 7 6 0 0.804101 -0.778234 1.429198 8 1 0 -0.090065 -1.175698 1.921222 9 1 0 1.669234 -1.173248 1.971240 10 6 0 0.803709 0.775689 1.430581 11 1 0 -0.090538 1.171821 1.923523 12 1 0 1.668761 1.170137 1.973159 13 1 0 0.861488 2.386299 -0.057253 14 1 0 0.862930 -2.385902 -0.061797 15 6 0 -0.443354 0.777857 -0.773125 16 1 0 -0.453260 1.184731 -1.788670 17 6 0 -0.442968 -0.776706 -0.774509 18 1 0 -0.452633 -1.181774 -1.790774 19 8 0 -1.694646 -1.144940 -0.177608 20 8 0 -1.694996 1.144671 -0.175337 21 6 0 -2.287074 -0.000786 0.405001 22 1 0 -3.361220 -0.000754 0.182739 23 1 0 -2.137847 -0.001837 1.497551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519782 0.000000 3 C 2.402604 2.585193 0.000000 4 C 1.339528 2.402649 1.519740 0.000000 5 H 1.087226 2.286114 3.441526 2.147373 0.000000 6 H 2.147382 3.441577 2.286073 1.087227 2.559983 7 C 2.489257 1.553860 2.536178 2.877247 3.329814 8 H 3.436563 2.168889 3.282238 3.867164 4.249022 9 H 2.774117 2.177489 3.286399 3.291779 3.351029 10 C 2.877006 2.535996 1.553902 2.489230 3.881325 11 H 3.867039 3.282206 2.168939 3.436546 4.905396 12 H 3.291282 3.286093 2.177420 2.773906 4.150364 13 H 3.341108 3.678877 1.094102 2.184156 4.301806 14 H 2.184177 1.094102 3.678875 3.341133 2.507784 15 C 2.869254 2.542393 1.563390 2.479826 3.876285 16 H 3.277063 3.296414 2.178949 2.751047 4.140542 17 C 2.480001 1.563555 2.542208 2.869161 3.323603 18 H 2.751216 2.178998 3.296249 3.276936 3.329598 19 O 3.799927 2.538354 3.515743 4.183907 4.623560 20 O 4.183950 3.515976 2.537935 3.799614 5.218925 21 C 4.518090 3.407933 3.407610 4.517924 5.494600 22 H 5.513124 4.396488 4.396140 5.512926 6.454377 23 H 4.777289 3.586171 3.585942 4.777189 5.773436 6 7 8 9 10 6 H 0.000000 7 C 3.881608 0.000000 8 H 4.905568 1.095261 0.000000 9 H 4.150960 1.094669 1.760011 0.000000 10 C 3.329846 1.553923 2.201697 2.199955 0.000000 11 H 4.249012 2.201692 2.347520 2.932307 1.095258 12 H 3.350901 2.199927 2.932423 2.343386 1.094666 13 H 2.507759 3.496726 4.184212 4.175836 2.193411 14 H 4.301838 2.193428 2.511007 2.500779 3.496620 15 C 3.323335 2.971160 3.346743 3.975094 2.532092 16 H 3.329286 3.973520 4.412123 4.919549 3.480066 17 C 3.876160 2.532096 2.747854 3.486801 2.970952 18 H 4.140375 3.480007 3.729666 4.319160 3.973310 19 O 5.218811 2.993332 2.642104 3.991746 3.537918 20 O 4.623108 3.538020 3.515035 4.615039 2.993100 21 C 5.494331 3.347950 2.916537 4.413631 3.347785 22 H 6.454047 4.416791 3.886293 5.466164 4.416629 23 H 5.773272 3.043440 2.398095 4.011291 3.043318 11 12 13 14 15 11 H 0.000000 12 H 1.759999 0.000000 13 H 2.510932 2.500662 0.000000 14 H 4.184254 4.175622 4.772203 0.000000 15 C 2.748017 3.486687 2.191385 3.495959 0.000000 16 H 3.729894 4.319090 2.483975 4.178978 1.094064 17 C 3.346691 3.974830 3.495806 2.191538 1.554563 18 H 4.412089 4.919247 4.178894 2.483946 2.208133 19 O 3.515010 4.614963 4.360958 2.845099 2.370131 20 O 2.642013 3.991433 2.844502 4.361286 1.434752 21 C 2.916451 4.413480 3.978102 3.978592 2.322406 22 H 3.886210 5.466013 4.856633 4.857177 3.167627 23 H 2.397999 4.011233 4.137223 4.137631 2.938571 16 17 18 19 20 16 H 0.000000 17 C 2.208135 0.000000 18 H 2.366506 1.094061 0.000000 19 O 3.092560 1.434777 2.036237 0.000000 20 O 2.036260 2.370289 3.092807 2.289612 0.000000 21 C 3.095241 2.322504 3.095374 1.414034 1.414009 22 H 3.707838 3.167747 3.708024 2.053407 2.053417 23 H 3.878791 2.938587 3.878825 2.075877 2.075849 21 22 23 21 C 0.000000 22 H 1.096901 0.000000 23 H 1.102694 1.795933 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): 2.0141002 1.1576533 1.0628792 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.8503717425 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000135 0.000000 0.000091 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584151890 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 8.34D-02 8.03D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.83D-02 4.20D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-04 1.40D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.77D-07 5.77D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.94D-10 1.61D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-13 5.23D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-16 1.44D-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 -0.004193215 -0.000054722 0.000525956 2 6 -0.003108246 -0.000589292 0.000045451 3 6 -0.003071471 0.000603752 0.000058076 4 6 -0.004160422 0.000043710 0.000543886 5 1 -0.000242604 0.000093351 0.000289606 6 1 -0.000237920 -0.000097302 0.000292595 7 6 -0.000893750 -0.000073867 -0.000187719 8 1 0.000146908 -0.000009186 0.000243803 9 1 0.000064710 0.000060540 -0.000310690 10 6 -0.000889728 0.000090526 -0.000178132 11 1 0.000144641 0.000010273 0.000242254 12 1 0.000064160 -0.000058749 -0.000305862 13 1 -0.000345470 0.000043341 -0.000007928 14 1 -0.000349686 -0.000042070 -0.000008291 15 6 0.001310564 -0.000182518 -0.001027696 16 1 0.000147709 -0.000046927 -0.000099031 17 6 0.001302842 0.000196093 -0.001034031 18 1 0.000146660 0.000048682 -0.000099689 19 8 0.005161294 -0.000226509 0.000983749 20 8 0.005140552 0.000202425 0.000964279 21 6 0.003393161 -0.000010054 -0.000704315 22 1 0.000313081 -0.000001238 -0.000173655 23 1 0.000156231 -0.000000255 -0.000052616 ------------------------------------------------------------------- Cartesian Forces: Max 0.005161294 RMS 0.001376651 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 = 0.000000675 at pt 33 Maximum DWI gradient std dev = 0.008199365 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 = 0.26258 NET REACTION COORDINATE UP TO THIS POINT = 5.79419 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.019968 -0.668603 -0.730185 2 6 0 0.825368 -1.294485 -0.036630 3 6 0 0.824694 1.294871 -0.034230 4 6 0 2.019587 0.670955 -0.728996 5 1 0 2.807819 -1.275413 -1.169055 6 1 0 2.807081 1.279004 -1.166791 7 6 0 0.799251 -0.778351 1.428725 8 1 0 -0.088910 -1.176882 1.930389 9 1 0 1.670725 -1.171402 1.961881 10 6 0 0.798872 0.775886 1.430151 11 1 0 -0.089441 1.173056 1.932620 12 1 0 1.670189 1.168363 1.963983 13 1 0 0.848763 2.388449 -0.056982 14 1 0 0.850012 -2.388004 -0.061532 15 6 0 -0.438948 0.777722 -0.778156 16 1 0 -0.448374 1.184592 -1.793971 17 6 0 -0.438591 -0.776508 -0.779576 18 1 0 -0.447807 -1.181525 -1.796130 19 8 0 -1.680534 -1.145596 -0.174349 20 8 0 -1.680952 1.145255 -0.172138 21 6 0 -2.274229 -0.000828 0.403622 22 1 0 -3.347640 -0.000818 0.177456 23 1 0 -2.129502 -0.001851 1.496720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516515 0.000000 3 C 2.401721 2.589358 0.000000 4 C 1.339559 2.401767 1.516490 0.000000 5 H 1.086984 2.283169 3.439036 2.145532 0.000000 6 H 2.145541 3.439084 2.283157 1.086984 2.554418 7 C 2.482556 1.553814 2.537545 2.871492 3.321125 8 H 3.432837 2.172302 3.286939 3.864271 4.243501 9 H 2.760797 2.173435 3.283708 3.279757 3.332650 10 C 2.871354 2.537436 1.553842 2.482553 3.872927 11 H 3.864174 3.286880 2.172321 3.432827 4.899949 12 H 3.279532 3.283564 2.173412 2.760730 4.133058 13 H 3.342228 3.683064 1.094079 2.184540 4.300987 14 H 2.184544 1.094079 3.683063 3.342251 2.509477 15 C 2.853144 2.538189 1.554883 2.461343 3.861303 16 H 3.264764 3.294919 2.174753 2.736571 4.128551 17 C 2.461422 1.554948 2.538117 2.853129 3.307534 18 H 2.736648 2.174760 3.294858 3.264734 3.316797 19 O 3.772292 2.514096 3.500240 4.159132 4.599087 20 O 4.159123 3.500334 2.513894 3.772140 5.196397 21 C 4.491278 3.387459 3.387311 4.491211 5.470384 22 H 5.484612 4.374175 4.374013 5.484529 6.428636 23 H 4.756234 3.571179 3.571073 4.756197 5.753733 6 7 8 9 10 6 H 0.000000 7 C 3.873086 0.000000 8 H 4.900068 1.095137 0.000000 9 H 4.133326 1.094628 1.759925 0.000000 10 C 3.321165 1.554238 2.202657 2.198817 0.000000 11 H 4.243515 2.202652 2.349939 2.931813 1.095135 12 H 3.332643 2.198802 2.931848 2.339767 1.094627 13 H 2.509493 3.498342 4.188133 4.174203 2.194177 14 H 4.301007 2.194179 2.513193 2.499578 3.498275 15 C 3.307420 2.970661 3.358456 3.969586 2.531566 16 H 3.316663 3.974352 4.424548 4.914032 3.481038 17 C 3.861276 2.531570 2.761609 3.481485 2.970544 18 H 4.128507 3.481005 3.743765 4.314039 3.974237 19 O 5.196375 2.975575 2.638970 3.974302 3.523346 20 O 4.598877 3.523412 3.513907 4.599422 2.975449 21 C 5.470273 3.331916 2.913716 4.400123 3.331816 22 H 6.428494 4.400789 3.882683 5.453295 4.400691 23 H 5.753671 3.030705 2.394323 4.003242 3.030624 11 12 13 14 15 11 H 0.000000 12 H 1.759916 0.000000 13 H 2.513150 2.499529 0.000000 14 H 4.188121 4.174104 4.776455 0.000000 15 C 2.761657 3.481435 2.184659 3.492390 0.000000 16 H 3.743854 4.314022 2.479711 4.177390 1.094308 17 C 3.358379 3.969457 3.492331 2.184720 1.554231 18 H 4.424483 4.913892 4.177373 2.479669 2.207940 19 O 3.513835 4.599371 4.347481 2.821341 2.367545 20 O 2.638880 3.974128 2.821037 4.347635 1.430004 21 C 2.913612 4.400019 3.959025 3.959276 2.317541 22 H 3.882582 5.453189 4.834600 4.834879 3.159084 23 H 2.394214 4.003172 4.122812 4.123030 2.939518 16 17 18 19 20 16 H 0.000000 17 C 2.207941 0.000000 18 H 2.366117 1.094307 0.000000 19 O 3.093730 1.430016 2.037420 0.000000 20 O 2.037434 2.367618 3.093849 2.290852 0.000000 21 C 3.093280 2.317586 3.093343 1.413159 1.413146 22 H 3.701009 3.159141 3.701100 2.052688 2.052693 23 H 3.881041 2.939522 3.881055 2.074173 2.074159 21 22 23 21 C 0.000000 22 H 1.096979 0.000000 23 H 1.102637 1.795639 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): 2.0123234 1.1698075 1.0728133 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.4791386228 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.47D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000104 0.000001 -0.000051 Rot= 1.000000 0.000000 -0.000005 0.000001 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. DSYEVD-2 returned Info= 27169 IAlg= 4 N= 189 NDim= 189 NE2= 9015143 trying DSYEV. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584733165 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 8.32D-02 8.01D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.82D-02 4.19D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 1.40D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.75D-07 6.87D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.93D-10 1.60D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.17D-13 5.35D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.82D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 -0.001322870 -0.000013691 0.000135275 2 6 -0.000835629 -0.000226514 0.000029568 3 6 -0.000822624 0.000231508 0.000036382 4 6 -0.001309833 0.000005230 0.000146146 5 1 -0.000109837 0.000031361 0.000004471 6 1 -0.000108068 -0.000033194 0.000006411 7 6 -0.000827737 -0.000029258 -0.000010256 8 1 -0.000000543 -0.000000942 0.000037805 9 1 -0.000058913 0.000024593 -0.000068106 10 6 -0.000826241 0.000039363 -0.000005138 11 1 -0.000001845 0.000001893 0.000037580 12 1 -0.000058694 -0.000023534 -0.000065949 13 1 -0.000098159 0.000013686 0.000003464 14 1 -0.000100225 -0.000013136 0.000003490 15 6 0.000414294 -0.000002555 -0.000701358 16 1 0.000029109 0.000012775 -0.000052419 17 6 0.000410041 0.000011625 -0.000707368 18 1 0.000028380 -0.000011526 -0.000053088 19 8 0.001955519 -0.000087675 0.000594936 20 8 0.001943682 0.000076365 0.000584869 21 6 0.001472651 -0.000005488 0.000058884 22 1 0.000129632 -0.000000697 -0.000014834 23 1 0.000097910 -0.000000190 -0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955519 RMS 0.000514624 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 = 0.000000433 at pt 34 Maximum DWI gradient std dev = 0.009719441 at pt 36 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 6.05553 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014527 -0.668637 -0.729253 2 6 0 0.821124 -1.295405 -0.038629 3 6 0 0.820549 1.295836 -0.036169 4 6 0 2.014232 0.670911 -0.727977 5 1 0 2.802104 -1.274062 -1.170299 6 1 0 2.801540 1.277522 -1.167871 7 6 0 0.785732 -0.778378 1.426531 8 1 0 -0.103791 -1.178203 1.924230 9 1 0 1.655342 -1.170241 1.963440 10 6 0 0.785364 0.776001 1.428006 11 1 0 -0.104363 1.174461 1.926433 12 1 0 1.654770 1.167257 1.965689 13 1 0 0.843598 2.389427 -0.058512 14 1 0 0.844661 -2.388942 -0.063055 15 6 0 -0.435852 0.777994 -0.784356 16 1 0 -0.448575 1.186559 -1.799543 17 6 0 -0.435511 -0.776700 -0.785824 18 1 0 -0.448065 -1.183351 -1.801781 19 8 0 -1.669702 -1.145726 -0.169926 20 8 0 -1.670209 1.145318 -0.167775 21 6 0 -2.259006 -0.000879 0.411061 22 1 0 -3.333943 -0.000911 0.192216 23 1 0 -2.107327 -0.001872 1.503160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514599 0.000000 3 C 2.401063 2.591242 0.000000 4 C 1.339549 2.401064 1.514598 0.000000 5 H 1.086894 2.281537 3.437613 2.144601 0.000000 6 H 2.144601 3.437614 2.281537 1.086894 2.551586 7 C 2.483825 1.554113 2.538320 2.872552 3.324904 8 H 3.433350 2.173021 3.289139 3.865158 4.246118 9 H 2.762465 2.172525 3.282811 3.280605 3.338587 10 C 2.872557 2.538311 1.554116 2.483832 3.875717 11 H 3.865148 3.289109 2.173017 3.433351 4.902302 12 H 3.280646 3.282828 2.172531 2.762500 4.136524 13 H 3.342562 3.684954 1.094062 2.184459 4.300345 14 H 2.184457 1.094062 3.684954 3.342562 2.510085 15 C 2.846074 2.536747 1.551286 2.453071 3.852823 16 H 3.264069 3.297438 2.175341 2.734880 4.125230 17 C 2.453072 1.551286 2.536745 2.846079 3.298081 18 H 2.734886 2.175339 3.297443 3.264084 3.312188 19 O 3.756860 2.498771 3.490052 4.145233 4.584131 20 O 4.145234 3.490064 2.498769 3.756859 5.182667 21 C 4.473176 3.371234 3.371223 4.473173 5.453121 22 H 5.468189 4.358163 4.358155 5.468188 6.413145 23 H 4.734757 3.553332 3.553314 4.734750 5.733093 6 7 8 9 10 6 H 0.000000 7 C 3.875711 0.000000 8 H 4.902308 1.094904 0.000000 9 H 4.136475 1.094554 1.759588 0.000000 10 C 3.324916 1.554379 2.203576 2.198046 0.000000 11 H 4.246130 2.203576 2.352664 2.931818 1.094904 12 H 3.338628 2.198047 2.931797 2.337499 1.094555 13 H 2.510089 3.499098 4.190082 4.173541 2.194600 14 H 4.300344 2.194597 2.512917 2.499824 3.499092 15 C 3.298079 2.966915 3.357590 3.964731 2.527038 16 H 3.312180 3.973921 4.424642 4.913350 3.479690 17 C 3.852829 2.527045 2.759644 3.476347 2.966894 18 H 4.125248 3.479693 3.741886 4.312932 3.973906 19 O 5.182667 2.951741 2.615075 3.950666 3.503394 20 O 4.584126 3.503435 3.496984 4.578556 2.951737 21 C 5.453115 3.302441 2.884567 4.370287 3.302410 22 H 6.413142 4.370322 3.849645 5.421949 4.370293 23 H 5.733083 2.996435 2.361188 3.966689 2.996398 11 12 13 14 15 11 H 0.000000 12 H 1.759586 0.000000 13 H 2.512923 2.499818 0.000000 14 H 4.190053 4.173563 4.778371 0.000000 15 C 2.759611 3.476345 2.181870 3.491343 0.000000 16 H 3.741862 4.312935 2.479475 4.179959 1.094391 17 C 3.357533 3.964728 3.491341 2.181870 1.554695 18 H 4.424589 4.913359 4.179967 2.479467 2.209565 19 O 3.496895 4.578521 4.338940 2.806960 2.366561 20 O 2.615039 3.950649 2.806950 4.338955 1.427843 21 C 2.884487 4.370246 3.944644 3.944664 2.315071 22 H 3.849571 5.421907 4.819588 4.819604 3.155839 23 H 2.361099 3.966632 4.106713 4.106746 2.938494 16 17 18 19 20 16 H 0.000000 17 C 2.209566 0.000000 18 H 2.369911 1.094391 0.000000 19 O 3.096184 1.427843 2.038814 0.000000 20 O 2.038813 2.366562 3.096177 2.291046 0.000000 21 C 3.094259 2.315073 3.094256 1.412622 1.412622 22 H 3.701694 3.155839 3.701687 2.052182 2.052181 23 H 3.882225 2.938498 3.882226 2.073435 2.073437 21 22 23 21 C 0.000000 22 H 1.096988 0.000000 23 H 1.102582 1.795316 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): 2.0110699 1.1793669 1.0807985 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.6616595419 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000534 0.000001 -0.000052 Rot= 1.000000 -0.000001 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584873827 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 8.32D-02 8.04D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.82D-02 4.22D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 1.45D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.73D-07 7.23D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 1.57D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.17D-13 5.31D-08. 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 0.000048290 0.000000425 0.000041207 2 6 0.000014729 -0.000007202 -0.000042503 3 6 0.000014306 0.000007090 -0.000042383 4 6 0.000048099 -0.000000505 0.000041509 5 1 0.000004672 0.000000957 0.000008616 6 1 0.000004675 -0.000001034 0.000008654 7 6 -0.000190382 -0.000006609 -0.000059377 8 1 -0.000006296 -0.000002098 -0.000017548 9 1 -0.000025915 0.000002313 0.000000612 10 6 -0.000190266 0.000007207 -0.000059114 11 1 -0.000006097 0.000002133 -0.000017638 12 1 -0.000026204 -0.000002424 0.000000495 13 1 -0.000001564 -0.000001126 -0.000004967 14 1 -0.000001674 0.000001173 -0.000005039 15 6 -0.000013460 -0.000004665 -0.000076307 16 1 -0.000008512 0.000001412 0.000001349 17 6 -0.000013978 0.000005234 -0.000076748 18 1 -0.000008578 -0.000001439 0.000001366 19 8 0.000044028 0.000017054 0.000029102 20 8 0.000043595 -0.000017507 0.000029186 21 6 0.000206241 -0.000000377 0.000199184 22 1 0.000029272 -0.000000034 0.000045058 23 1 0.000035017 0.000000023 -0.000004712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206241 RMS 0.000053684 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 = 0.000000226 at pt 38 Maximum DWI gradient std dev = 0.031598094 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014417 -0.668637 -0.729426 2 6 0 0.821222 -1.295406 -0.038359 3 6 0 0.820645 1.295834 -0.035901 4 6 0 2.014120 0.670912 -0.728152 5 1 0 2.801857 -1.274067 -1.170706 6 1 0 2.801290 1.277530 -1.168280 7 6 0 0.786745 -0.778377 1.426792 8 1 0 -0.102417 -1.178179 1.925145 9 1 0 1.656729 -1.170249 1.963078 10 6 0 0.786376 0.775998 1.428265 11 1 0 -0.102991 1.174433 1.927347 12 1 0 1.656155 1.167267 1.965324 13 1 0 0.843683 2.389423 -0.058261 14 1 0 0.844749 -2.388940 -0.062804 15 6 0 -0.435957 0.777979 -0.783989 16 1 0 -0.448401 1.186464 -1.799206 17 6 0 -0.435617 -0.776688 -0.785456 18 1 0 -0.447890 -1.183262 -1.801442 19 8 0 -1.670064 -1.145761 -0.170081 20 8 0 -1.670567 1.145355 -0.167927 21 6 0 -2.260040 -0.000876 0.410148 22 1 0 -3.334704 -0.000905 0.190029 23 1 0 -2.109671 -0.001871 1.502405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514637 0.000000 3 C 2.401086 2.591241 0.000000 4 C 1.339550 2.401088 1.514636 0.000000 5 H 1.086892 2.281573 3.437640 2.144604 0.000000 6 H 2.144604 3.437642 2.281572 1.086892 2.551598 7 C 2.483646 1.554084 2.538300 2.872398 3.324662 8 H 3.433274 2.173063 3.289146 3.865081 4.245974 9 H 2.762088 2.172438 3.282760 3.280292 3.338067 10 C 2.872401 2.538290 1.554087 2.483653 3.875510 11 H 3.865070 3.289115 2.173059 3.433274 4.902165 12 H 3.280332 3.282776 2.172443 2.762123 4.136113 13 H 3.342576 3.684951 1.094060 2.184481 4.300365 14 H 2.184479 1.094061 3.684951 3.342576 2.510111 15 C 2.846051 2.536806 1.551405 2.453051 3.852775 16 H 3.263633 3.297302 2.175244 2.734403 4.124730 17 C 2.453055 1.551408 2.536803 2.846057 3.298035 18 H 2.734413 2.175243 3.297307 3.263650 3.311635 19 O 3.757115 2.499250 3.490418 4.145474 4.584298 20 O 4.145474 3.490432 2.499242 3.757109 5.182831 21 C 4.473870 3.372112 3.372097 4.473865 5.453706 22 H 5.468488 4.358855 4.358842 5.468484 6.413261 23 H 4.736428 3.554901 3.554880 4.736420 5.734728 6 7 8 9 10 6 H 0.000000 7 C 3.875506 0.000000 8 H 4.902173 1.094900 0.000000 9 H 4.136066 1.094550 1.759573 0.000000 10 C 3.324675 1.554376 2.203554 2.198048 0.000000 11 H 4.245985 2.203554 2.352613 2.931796 1.094900 12 H 3.338109 2.198049 2.931775 2.337517 1.094550 13 H 2.510114 3.499083 4.190082 4.173502 2.194580 14 H 4.300364 2.194579 2.512968 2.499744 3.499076 15 C 3.298029 2.967287 3.358156 3.965009 2.527483 16 H 3.311623 3.974072 4.425160 4.913293 3.479904 17 C 3.852782 2.527491 2.760358 3.476670 2.967265 18 H 4.124750 3.479907 3.742570 4.312911 3.974056 19 O 5.182832 2.953114 2.616971 3.952027 3.504564 20 O 4.584286 3.504604 3.498407 4.579749 2.953104 21 C 5.453698 3.304689 2.887316 4.372654 3.304656 22 H 6.413254 4.372687 3.852828 5.424525 4.372655 23 H 5.734716 2.999651 2.364631 3.970277 2.999611 11 12 13 14 15 11 H 0.000000 12 H 1.759570 0.000000 13 H 2.512973 2.499735 0.000000 14 H 4.190053 4.173523 4.778365 0.000000 15 C 2.760324 3.476665 2.181951 3.491374 0.000000 16 H 3.742547 4.312913 2.479411 4.179814 1.094387 17 C 3.358097 3.965004 3.491372 2.181953 1.554667 18 H 4.425105 4.913301 4.179823 2.479403 2.209484 19 O 3.498317 4.579715 4.339234 2.807363 2.366575 20 O 2.616928 3.952002 2.807344 4.339252 1.427851 21 C 2.887232 4.372610 3.945381 3.945408 2.315136 22 H 3.852748 5.424479 4.820190 4.820214 3.155647 23 H 2.364537 3.970217 4.108073 4.108111 2.938891 16 17 18 19 20 16 H 0.000000 17 C 2.209484 0.000000 18 H 2.369727 1.094387 0.000000 19 O 3.096092 1.427852 2.038738 0.000000 20 O 2.038738 2.366578 3.096089 2.291117 0.000000 21 C 3.094036 2.315139 3.094035 1.412621 1.412620 22 H 3.701034 3.155649 3.701030 2.052170 2.052169 23 H 3.882344 2.938895 3.882345 2.073390 2.073391 21 22 23 21 C 0.000000 22 H 1.096976 0.000000 23 H 1.102559 1.795281 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): 2.0110022 1.1789496 1.0804606 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.6105895108 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.29D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000027 0.000000 -0.000016 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584871122 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036183 -0.000000072 0.000037581 2 6 -0.000012474 -0.000000611 -0.000064853 3 6 -0.000012185 0.000000997 -0.000064435 4 6 0.000036531 -0.000000461 0.000037916 5 1 0.000005339 0.000000106 0.000007338 6 1 0.000005442 -0.000000090 0.000007373 7 6 -0.000228969 -0.000001103 -0.000067461 8 1 -0.000024812 -0.000001531 -0.000017995 9 1 -0.000026351 0.000000829 0.000005969 10 6 -0.000228875 0.000001554 -0.000067170 11 1 -0.000024815 0.000001608 -0.000017993 12 1 -0.000026333 -0.000000814 0.000006015 13 1 -0.000001014 0.000000088 -0.000005277 14 1 -0.000001105 -0.000000009 -0.000005274 15 6 0.000012741 0.000002657 -0.000082832 16 1 -0.000005251 0.000002169 -0.000005917 17 6 0.000012835 -0.000002053 -0.000083151 18 1 -0.000005270 -0.000002065 -0.000005945 19 8 0.000095466 0.000012285 0.000053710 20 8 0.000094599 -0.000012857 0.000053427 21 6 0.000237392 -0.000000520 0.000220523 22 1 0.000015555 -0.000000087 0.000044212 23 1 0.000045372 -0.000000020 0.000014240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237392 RMS 0.000063635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000050 Magnitude of corrector gradient = 0.0005268194 Magnitude of analytic gradient = 0.0005285956 Magnitude of difference = 0.0000021243 Angle between gradients (degrees)= 0.1265 Pt 24 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000152 at pt 15 Maximum DWI gradient std dev = 0.022840826 at pt 46 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 = 0.23125 NET REACTION COORDINATE UP TO THIS POINT = 6.28678 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 2 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.132741 -0.705952 -0.707056 2 6 0 1.234654 -1.368969 0.103319 3 6 0 1.232580 1.368839 0.105185 4 6 0 2.132071 0.708336 -0.705918 5 1 0 2.663667 -1.242025 -1.491495 6 1 0 2.662473 1.246213 -1.489454 7 6 0 0.815019 -0.780597 1.433995 8 1 0 -0.160233 -1.185963 1.725078 9 1 0 1.523906 -1.142822 2.191729 10 6 0 0.814661 0.777825 1.435348 11 1 0 -0.160430 1.182190 1.728244 12 1 0 1.524334 1.139080 2.192782 13 1 0 1.117758 2.447695 0.011244 14 1 0 1.120442 -2.447679 0.007067 15 6 0 -0.751062 0.690014 -0.961641 16 1 0 -0.472707 1.354058 -1.762355 17 6 0 -0.751403 -0.688271 -0.963275 18 1 0 -0.471404 -1.351162 -1.764297 19 8 0 -1.795047 -1.148894 -0.166397 20 8 0 -1.795369 1.148714 -0.164081 21 6 0 -2.384270 -0.000729 0.438063 22 1 0 -3.467729 -0.000766 0.259101 23 1 0 -2.180548 -0.001873 1.517628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379441 0.000000 3 C 2.403078 2.737810 0.000000 4 C 1.414289 2.403210 1.379578 0.000000 5 H 1.088394 2.145140 3.378462 2.168786 0.000000 6 H 2.168804 3.378575 2.145345 1.088378 2.488239 7 C 2.515166 1.514257 2.561283 2.920749 3.491261 8 H 3.376895 2.146929 3.330315 3.840933 4.280642 9 H 2.994076 2.120440 3.278258 3.491848 3.856816 10 C 2.920415 2.561136 1.514361 2.515038 4.008120 11 H 3.841146 3.330924 2.147007 3.377165 4.921287 12 H 3.490468 3.277206 2.120370 2.992882 4.532288 13 H 3.389932 3.819564 1.089008 2.137410 4.273417 14 H 2.137366 1.089002 3.819426 3.390011 2.465935 15 C 3.214009 3.052313 2.352394 2.894509 3.959027 16 H 3.485062 3.716274 2.529017 2.884074 4.080423 17 C 2.895557 2.354867 3.051147 3.214214 3.499767 18 H 2.883682 2.529612 3.714422 3.484219 3.148810 19 O 3.989489 3.049634 3.947058 4.377515 4.652385 20 O 4.377745 3.948578 3.047857 3.989023 5.230742 21 C 4.712963 3.883393 3.881769 4.712621 5.544878 22 H 5.726780 4.899863 4.898206 5.726417 6.496101 23 H 4.904020 3.941171 3.939961 4.903798 5.836028 6 7 8 9 10 6 H 0.000000 7 C 4.008441 0.000000 8 H 4.921012 1.095522 0.000000 9 H 4.533754 1.099040 1.748128 0.000000 10 C 3.491169 1.558423 2.211521 2.182664 0.000000 11 H 4.280942 2.211474 2.368155 2.908176 1.095492 12 H 3.855606 2.182670 2.909010 2.281902 1.099021 13 H 2.466130 3.540868 4.215917 4.220341 2.215493 14 H 4.273438 2.215529 2.486688 2.576467 3.540814 15 C 3.498594 3.217822 3.329689 4.298663 2.864395 16 H 3.148882 4.053597 4.325683 5.084845 3.494949 17 C 3.958995 2.865154 2.797217 3.916338 3.217979 18 H 4.079593 3.494209 3.507115 4.435629 4.052688 19 O 5.230344 3.083722 2.500333 4.071393 3.617791 20 O 4.651717 3.618040 3.419548 4.671034 3.083503 21 C 5.544348 3.440280 2.829757 4.433233 3.440041 22 H 6.495520 4.508930 3.807008 5.473186 4.508728 23 H 5.835676 3.096261 2.350910 3.934356 3.096123 11 12 13 14 15 11 H 0.000000 12 H 1.748166 0.000000 13 H 2.486636 2.576215 0.000000 14 H 4.216519 4.219635 4.895377 0.000000 15 C 2.797600 3.915287 2.743800 3.779687 0.000000 16 H 3.508752 4.435932 2.621312 4.485775 1.076837 17 C 3.330488 4.298708 3.778589 2.746067 1.378286 18 H 4.325786 5.083576 4.484339 2.621841 2.211077 19 O 3.419882 4.671064 4.631570 3.196405 2.259181 20 O 2.501008 4.071280 3.194432 4.633064 1.391792 21 C 2.830076 4.433440 4.294317 4.296082 2.259130 22 H 3.807361 5.473488 5.204142 5.205979 3.057396 23 H 2.351009 3.934941 4.375889 4.377247 2.944302 16 17 18 19 20 16 H 0.000000 17 C 2.210725 0.000000 18 H 2.705221 1.076782 0.000000 19 O 3.249682 1.391538 2.084760 0.000000 20 O 2.084726 2.259002 3.250070 2.297610 0.000000 21 C 3.214244 2.258919 3.214516 1.425075 1.424992 22 H 3.859015 3.057007 3.859492 2.072948 2.072964 23 H 3.938726 2.944228 3.938627 2.073695 2.073731 21 22 23 21 C 0.000000 22 H 1.098140 0.000000 23 H 1.098619 1.800202 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): 1.9050441 1.0082601 0.9447242 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.8631806123 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.004192 -0.000008 -0.003196 Rot= 1.000000 0.000003 -0.000958 -0.000002 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489014289 A.U. after 16 cycles NFock= 16 Conv=0.51D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-01 1.27D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-02 5.30D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-04 1.85D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.41D-07 5.29D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.93D-10 1.89D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.54D-13 7.40D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.24D-16 1.71D-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 0.000301967 -0.000612521 0.000134343 2 6 0.003602089 -0.001092137 0.001743148 3 6 0.003690711 0.001074246 0.001768741 4 6 0.000237121 0.000620248 0.000153011 5 1 -0.000162207 0.000025628 -0.000077051 6 1 -0.000164589 -0.000023023 -0.000080732 7 6 0.000105123 -0.000051123 -0.000169851 8 1 -0.000009314 -0.000008014 -0.000186812 9 1 -0.000142979 0.000028457 0.000100618 10 6 0.000103076 0.000056942 -0.000194439 11 1 -0.000021011 0.000010278 -0.000178596 12 1 -0.000141530 -0.000027374 0.000103729 13 1 0.000181536 0.000036637 0.000061502 14 1 0.000204158 -0.000040709 0.000074416 15 6 -0.003304360 -0.000420525 -0.002722758 16 1 0.000160348 -0.000123493 0.000487079 17 6 -0.003178439 0.000413459 -0.002683079 18 1 0.000130307 0.000123879 0.000464049 19 8 -0.000522209 -0.000240440 0.000497904 20 8 -0.000499335 0.000242415 0.000503017 21 6 -0.000486443 0.000002865 0.000175116 22 1 -0.000037843 0.000004225 0.000003197 23 1 -0.000046174 0.000000081 0.000023448 ------------------------------------------------------------------- Cartesian Forces: Max 0.003690711 RMS 0.001038085 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 = 0.000003162 at pt 1 Maximum DWI gradient std dev = 0.056309913 at pt 19 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 = 0.26355 NET REACTION COORDINATE UP TO THIS POINT = 0.26355 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.133603 -0.708996 -0.705903 2 6 0 1.251596 -1.373452 0.110695 3 6 0 1.249730 1.373349 0.112706 4 6 0 2.132820 0.711365 -0.704795 5 1 0 2.656525 -1.241947 -1.497772 6 1 0 2.655098 1.246154 -1.495845 7 6 0 0.815356 -0.780720 1.433164 8 1 0 -0.161957 -1.186339 1.716586 9 1 0 1.517407 -1.141998 2.197816 10 6 0 0.814985 0.777971 1.434524 11 1 0 -0.162226 1.182588 1.719693 12 1 0 1.517711 1.138246 2.199023 13 1 0 1.127497 2.450968 0.014932 14 1 0 1.130480 -2.451013 0.010945 15 6 0 -0.766280 0.685398 -0.972511 16 1 0 -0.460884 1.361384 -1.751875 17 6 0 -0.766320 -0.683716 -0.973999 18 1 0 -0.460079 -1.358300 -1.754188 19 8 0 -1.796789 -1.149801 -0.164759 20 8 0 -1.797058 1.149631 -0.162436 21 6 0 -2.386503 -0.000736 0.438775 22 1 0 -3.470017 -0.000698 0.259344 23 1 0 -2.183137 -0.001842 1.518386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373415 0.000000 3 C 2.405724 2.746802 0.000000 4 C 1.420362 2.405835 1.373454 0.000000 5 H 1.088366 2.139692 3.378236 2.172213 0.000000 6 H 2.172228 3.378331 2.139784 1.088363 2.488102 7 C 2.513668 1.513460 2.563650 2.921112 3.491850 8 H 3.371335 2.147564 3.334260 3.838016 4.275398 9 H 2.999796 2.116673 3.278156 3.498406 3.868456 10 C 2.920830 2.563547 1.513499 2.513525 4.008702 11 H 3.838285 3.334832 2.147654 3.371561 4.916890 12 H 3.497173 3.277279 2.116555 2.998790 4.541861 13 H 3.393703 3.827631 1.088928 2.134220 4.273619 14 H 2.134185 1.088924 3.827573 3.393759 2.463103 15 C 3.228735 3.079614 2.390663 2.911551 3.963098 16 H 3.480214 3.725733 2.530416 2.871620 4.069415 17 C 2.912399 2.392547 3.078458 3.228582 3.507396 18 H 2.871877 2.531372 3.724331 3.479636 3.129298 19 O 3.991882 3.068965 3.965419 4.381485 4.649453 20 O 4.381774 3.966716 3.067355 3.991262 5.228495 21 C 4.716277 3.902275 3.900848 4.715837 5.542828 22 H 5.730091 4.919368 4.917878 5.729606 6.493279 23 H 4.907318 3.957310 3.956218 4.907003 5.835871 6 7 8 9 10 6 H 0.000000 7 C 4.008985 0.000000 8 H 4.916557 1.095443 0.000000 9 H 4.543209 1.099132 1.747516 0.000000 10 C 3.491743 1.558691 2.211896 2.182268 0.000000 11 H 4.275633 2.211864 2.368928 2.907485 1.095435 12 H 3.867472 2.182264 2.908217 2.280245 1.099128 13 H 2.463248 3.542967 4.217619 4.222134 2.216263 14 H 4.273630 2.216278 2.485761 2.577914 3.542943 15 C 3.506302 3.230843 3.331643 4.313418 2.881455 16 H 3.128605 4.044981 4.313986 5.077462 3.481573 17 C 3.962679 2.881934 2.803058 3.935206 3.230795 18 H 4.068691 3.481313 3.487795 4.424429 4.044418 19 O 5.227972 3.084296 2.492684 4.070101 3.618753 20 O 4.648547 3.618964 3.414826 4.669907 3.084020 21 C 5.542132 3.442250 2.826138 4.431390 3.442008 22 H 6.492485 4.511177 3.804282 5.471256 4.510944 23 H 5.835375 3.099173 2.351060 3.931362 3.099011 11 12 13 14 15 11 H 0.000000 12 H 1.747545 0.000000 13 H 2.485635 2.577936 0.000000 14 H 4.218289 4.221423 4.901983 0.000000 15 C 2.803576 3.934503 2.771042 3.794990 0.000000 16 H 3.488975 4.424276 2.613763 4.491586 1.075934 17 C 3.332266 4.313284 3.793517 2.773320 1.369114 18 H 4.314241 5.076640 4.490067 2.615261 2.209407 19 O 3.415112 4.669961 4.642120 3.208259 2.254410 20 O 2.493225 4.069928 3.205925 4.643832 1.390768 21 C 2.826378 4.431550 4.305658 4.307675 2.255577 22 H 3.804506 5.471470 5.216085 5.218268 3.049326 23 H 2.351059 3.931837 4.385994 4.387582 2.946921 16 17 18 19 20 16 H 0.000000 17 C 2.209257 0.000000 18 H 2.719685 1.075891 0.000000 19 O 3.257243 1.390673 2.087235 0.000000 20 O 2.087227 2.254377 3.257438 2.299434 0.000000 21 C 3.219057 2.255523 3.219188 1.425611 1.425568 22 H 3.867190 3.049201 3.867444 2.073643 2.073632 23 H 3.939435 2.946915 3.939371 2.073657 2.073671 21 22 23 21 C 0.000000 22 H 1.098271 0.000000 23 H 1.098598 1.800347 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): 1.8995816 1.0036208 0.9406201 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1331306903 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000081 0.000003 0.000132 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489964681 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 1.24D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.67D-02 5.52D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.19D-04 1.92D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.39D-07 5.34D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.08D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.54D-13 7.67D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.12D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 389 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000448068 -0.001069655 0.000313186 2 6 0.006578551 -0.001851840 0.003068228 3 6 0.006608797 0.001864644 0.003092917 4 6 0.000442721 0.001065696 0.000309009 5 1 -0.000246772 0.000017986 -0.000170105 6 1 -0.000249215 -0.000018974 -0.000170799 7 6 0.000205460 -0.000078646 -0.000311555 8 1 -0.000034016 -0.000010030 -0.000309580 9 1 -0.000244816 0.000040077 0.000197146 10 6 0.000205761 0.000082076 -0.000303423 11 1 -0.000034618 0.000010547 -0.000311404 12 1 -0.000247687 -0.000041185 0.000199532 13 1 0.000360556 0.000100166 0.000141599 14 1 0.000359453 -0.000101941 0.000140972 15 6 -0.005902225 -0.001104504 -0.004630368 16 1 0.000287742 -0.000029920 0.000610813 17 6 -0.005879189 0.001116070 -0.004591385 18 1 0.000291266 0.000017160 0.000595735 19 8 -0.000932240 -0.000454085 0.000902677 20 8 -0.000927305 0.000448587 0.000899391 21 6 -0.000917966 -0.000002361 0.000296975 22 1 -0.000073225 -0.000000096 0.000000123 23 1 -0.000099100 0.000000230 0.000030315 ------------------------------------------------------------------- Cartesian Forces: Max 0.006608797 RMS 0.001852880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003472 at pt 18 Maximum DWI gradient std dev = 0.033134930 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 = 0.26347 NET REACTION COORDINATE UP TO THIS POINT = 0.52702 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.134589 -0.711815 -0.704954 2 6 0 1.268439 -1.377969 0.118271 3 6 0 1.266640 1.377887 0.120333 4 6 0 2.133797 0.714175 -0.703848 5 1 0 2.649998 -1.241954 -1.503583 6 1 0 2.648536 1.246148 -1.501683 7 6 0 0.815891 -0.780860 1.432397 8 1 0 -0.163617 -1.186624 1.707631 9 1 0 1.510550 -1.141206 2.204341 10 6 0 0.815519 0.778116 1.433772 11 1 0 -0.163912 1.182889 1.710703 12 1 0 1.510808 1.137432 2.205624 13 1 0 1.138577 2.454498 0.019524 14 1 0 1.141537 -2.454534 0.015524 15 6 0 -0.781464 0.681385 -0.983549 16 1 0 -0.449966 1.367968 -1.741635 17 6 0 -0.781450 -0.679703 -0.984988 18 1 0 -0.449184 -1.364895 -1.743978 19 8 0 -1.798592 -1.150714 -0.163032 20 8 0 -1.798855 1.150535 -0.160717 21 6 0 -2.388871 -0.000742 0.439466 22 1 0 -3.472383 -0.000700 0.259228 23 1 0 -2.186239 -0.001834 1.519187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368092 0.000000 3 C 2.408587 2.755857 0.000000 4 C 1.425991 2.408690 1.368119 0.000000 5 H 1.088348 2.134857 3.378513 2.175427 0.000000 6 H 2.175440 3.378596 2.134930 1.088344 2.488103 7 C 2.512369 1.512701 2.566101 2.921566 3.492353 8 H 3.365674 2.147897 3.337944 3.834890 4.269823 9 H 3.006293 2.113377 3.278477 3.505487 3.880360 10 C 2.921299 2.566005 1.512732 2.512243 4.009245 11 H 3.835155 3.338482 2.147972 3.365890 4.912188 12 H 3.504323 3.277655 2.113262 3.005377 4.551642 13 H 3.397417 3.835937 1.088877 2.131303 4.274108 14 H 2.131270 1.088878 3.835895 3.397469 2.460384 15 C 3.243762 3.107579 2.428663 2.928832 3.967946 16 H 3.475648 3.735282 2.532540 2.860119 4.059327 17 C 2.929631 2.430392 3.106459 3.243547 3.515665 18 H 2.860414 2.533451 3.733975 3.475082 3.110921 19 O 3.994524 3.088277 3.983688 4.385656 4.647080 20 O 4.385946 3.984904 3.086736 3.993889 5.226814 21 C 4.719853 3.921203 3.919850 4.719406 5.541321 22 H 5.733539 4.938840 4.937422 5.733046 6.490898 23 H 4.911256 3.973804 3.972757 4.910933 5.836456 6 7 8 9 10 6 H 0.000000 7 C 4.009511 0.000000 8 H 4.911852 1.095370 0.000000 9 H 4.552921 1.099226 1.746888 0.000000 10 C 3.492263 1.558977 2.212219 2.181890 0.000000 11 H 4.270046 2.212188 2.369515 2.906703 1.095361 12 H 3.879481 2.181887 2.907393 2.278638 1.099223 13 H 2.460519 3.545120 4.219382 4.223846 2.216916 14 H 4.274110 2.216926 2.484804 2.579131 3.545101 15 C 3.514587 3.244456 3.333713 4.328719 2.898819 16 H 3.110166 4.036624 4.301787 5.070533 3.468801 17 C 3.967453 2.899221 2.808716 3.954500 3.244371 18 H 4.058587 3.468554 3.467987 4.413594 4.036095 19 O 5.226268 3.085078 2.484716 4.068779 3.619909 20 O 4.646140 3.620110 3.409845 4.668805 3.084808 21 C 5.540601 3.444560 2.822466 4.429551 3.444325 22 H 6.490076 4.513787 3.801608 5.469355 4.513559 23 H 5.835938 3.102773 2.351646 3.928594 3.102607 11 12 13 14 15 11 H 0.000000 12 H 1.746912 0.000000 13 H 2.484664 2.579196 0.000000 14 H 4.220033 4.223164 4.909035 0.000000 15 C 2.809248 3.953899 2.799401 3.811833 0.000000 16 H 3.469109 4.413461 2.608773 4.498001 1.075166 17 C 3.334269 4.328560 3.810349 2.801595 1.361088 18 H 4.302024 5.069770 4.496520 2.610279 2.208149 19 O 3.410098 4.668862 4.653799 3.221209 2.250418 20 O 2.485216 4.068613 3.218900 4.655480 1.390050 21 C 2.822670 4.429701 4.318268 4.320255 2.252559 22 H 3.801795 5.469552 5.229380 5.231535 3.041509 23 H 2.351606 3.929030 4.397381 4.398959 2.950232 16 17 18 19 20 16 H 0.000000 17 C 2.208019 0.000000 18 H 2.732864 1.075154 0.000000 19 O 3.264128 1.389979 2.089537 0.000000 20 O 2.089516 2.250401 3.264309 2.301250 0.000000 21 C 3.223339 2.252522 3.223465 1.426138 1.426105 22 H 3.874494 3.041421 3.874738 2.074226 2.074221 23 H 3.940046 2.950226 3.939993 2.073658 2.073668 21 22 23 21 C 0.000000 22 H 1.098401 0.000000 23 H 1.098571 1.800463 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): 1.8938707 0.9988129 0.9363838 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.3546464402 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000098 0.000000 0.000155 Rot= 1.000000 0.000000 0.000044 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.491381119 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.62D-02 5.68D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.15D-04 1.99D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.35D-07 5.40D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.87D-10 2.13D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.49D-13 7.41D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-16 1.66D-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 0.000649769 -0.001319624 0.000355420 2 6 0.008708091 -0.002435775 0.004113797 3 6 0.008740036 0.002446218 0.004137969 4 6 0.000647211 0.001315573 0.000355579 5 1 -0.000283022 0.000012041 -0.000217407 6 1 -0.000284018 -0.000012613 -0.000218027 7 6 0.000371945 -0.000100060 -0.000362995 8 1 -0.000049531 -0.000007677 -0.000427452 9 1 -0.000336074 0.000046846 0.000284919 10 6 0.000371910 0.000103264 -0.000355324 11 1 -0.000050358 0.000008412 -0.000428749 12 1 -0.000338072 -0.000048034 0.000287685 13 1 0.000531818 0.000154216 0.000226882 14 1 0.000530625 -0.000153777 0.000226274 15 6 -0.007903784 -0.001382082 -0.006116052 16 1 0.000359940 0.000030506 0.000675524 17 6 -0.007880031 0.001384118 -0.006094344 18 1 0.000359373 -0.000031935 0.000674323 19 8 -0.001297115 -0.000605014 0.001245070 20 8 -0.001296021 0.000598244 0.001238579 21 6 -0.001298052 -0.000003085 0.000374830 22 1 -0.000102620 -0.000000110 -0.000015283 23 1 -0.000152021 0.000000348 0.000038780 ------------------------------------------------------------------- Cartesian Forces: Max 0.008740036 RMS 0.002461830 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 = 0.000003264 at pt 28 Maximum DWI gradient std dev = 0.020174909 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 = 0.26349 NET REACTION COORDINATE UP TO THIS POINT = 0.79051 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.135769 -0.714374 -0.704208 2 6 0 1.285124 -1.382483 0.126000 3 6 0 1.283381 1.382420 0.128104 4 6 0 2.134974 0.716726 -0.703099 5 1 0 2.644346 -1.242030 -1.508809 6 1 0 2.642870 1.246215 -1.506922 7 6 0 0.816657 -0.781005 1.431735 8 1 0 -0.165222 -1.186783 1.698091 9 1 0 1.503275 -1.140491 2.211368 10 6 0 0.816285 0.778267 1.433123 11 1 0 -0.165538 1.183064 1.701140 12 1 0 1.503501 1.136691 2.212714 13 1 0 1.151102 2.458283 0.025081 14 1 0 1.154037 -2.458309 0.021068 15 6 0 -0.796724 0.677981 -0.994783 16 1 0 -0.440254 1.373799 -1.731953 17 6 0 -0.796670 -0.676296 -0.996186 18 1 0 -0.439487 -1.370729 -1.734305 19 8 0 -1.800494 -1.151608 -0.161227 20 8 0 -1.800758 1.151419 -0.158922 21 6 0 -2.391406 -0.000748 0.440127 22 1 0 -3.474858 -0.000703 0.258722 23 1 0 -2.189877 -0.001826 1.520022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363530 0.000000 3 C 2.411609 2.764905 0.000000 4 C 1.431101 2.411707 1.363547 0.000000 5 H 1.088326 2.130684 3.379268 2.178383 0.000000 6 H 2.178396 3.379344 2.130745 1.088323 2.488246 7 C 2.511325 1.512012 2.568597 2.922102 3.492820 8 H 3.359877 2.147852 3.341274 3.831444 4.263910 9 H 3.013670 2.110665 3.279241 3.513178 3.892566 10 C 2.921849 2.568506 1.512037 2.511210 4.009785 11 H 3.831708 3.341784 2.147917 3.360088 4.907168 12 H 3.512071 3.278461 2.110553 3.012822 4.561752 13 H 3.401056 3.844429 1.088849 2.128678 4.274917 14 H 2.128646 1.088851 3.844397 3.401103 2.457820 15 C 3.259233 3.136201 2.466565 2.946427 3.973868 16 H 3.471688 3.745131 2.535903 2.849927 4.050569 17 C 2.947185 2.468171 3.135116 3.258979 3.524688 18 H 2.850236 2.536760 3.743885 3.471124 3.094743 19 O 3.997521 3.107546 4.001912 4.390012 4.645509 20 O 4.390303 4.003062 3.106067 3.996882 5.225872 21 C 4.723779 3.940145 3.938854 4.723331 5.540572 22 H 5.737220 4.958261 4.956907 5.736725 6.489200 23 H 4.915907 3.990631 3.989623 4.915580 5.837948 6 7 8 9 10 6 H 0.000000 7 C 4.010035 0.000000 8 H 4.906828 1.095302 0.000000 9 H 4.562972 1.099319 1.746276 0.000000 10 C 3.492743 1.559272 2.212461 2.181571 0.000000 11 H 4.264130 2.212431 2.369849 2.905887 1.095294 12 H 3.891767 2.181569 2.906545 2.277183 1.099317 13 H 2.457949 3.547325 4.221158 4.225524 2.217463 14 H 4.274912 2.217467 2.483874 2.579927 3.547309 15 C 3.523632 3.258777 3.335822 4.344679 2.916605 16 H 3.093957 4.028886 4.289221 5.064458 3.457058 17 C 3.973328 2.916949 2.813974 3.974119 3.258668 18 H 4.049818 3.456802 3.448245 4.404051 4.028368 19 O 5.225317 3.086156 2.476371 4.067459 3.621312 20 O 4.644558 3.621507 3.404506 4.667736 3.085897 21 C 5.539843 3.447283 2.818696 4.427737 3.447055 22 H 6.488367 4.516850 3.798981 5.467518 4.516627 23 H 5.837418 3.107115 2.352670 3.926053 3.106945 11 12 13 14 15 11 H 0.000000 12 H 1.746296 0.000000 13 H 2.483726 2.580025 0.000000 14 H 4.221791 4.224863 4.916595 0.000000 15 C 2.814517 3.973599 2.829068 3.830631 0.000000 16 H 3.449344 4.403953 2.606854 4.505540 1.074548 17 C 3.336333 4.344508 3.829149 2.831189 1.354277 18 H 4.289428 5.063726 4.504081 2.608348 2.207198 19 O 3.404731 4.667794 4.666685 3.235731 2.247169 20 O 2.476848 4.067309 3.233454 4.668334 1.389565 21 C 2.818875 4.427882 4.332258 4.334211 2.250034 22 H 3.799141 5.467706 5.244112 5.246234 3.033857 23 H 2.352599 3.926460 4.410117 4.411681 2.954193 16 17 18 19 20 16 H 0.000000 17 C 2.207096 0.000000 18 H 2.744529 1.074540 0.000000 19 O 3.270338 1.389512 2.091633 0.000000 20 O 2.091614 2.247164 3.270492 2.303028 0.000000 21 C 3.227120 2.250010 3.227227 1.426634 1.426609 22 H 3.880833 3.033795 3.881057 2.074713 2.074710 23 H 3.940668 2.954190 3.940609 2.073696 2.073702 21 22 23 21 C 0.000000 22 H 1.098533 0.000000 23 H 1.098539 1.800570 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): 1.8879116 0.9938103 0.9320075 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 647.5226259237 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000109 0.000000 0.000171 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.493132049 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.62D-02 5.78D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.12D-04 2.04D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.29D-07 5.34D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.78D-10 2.07D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.38D-13 6.73D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-16 1.61D-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 0.000849517 -0.001401669 0.000324377 2 6 0.010117155 -0.002806828 0.004864656 3 6 0.010148578 0.002816882 0.004888869 4 6 0.000849068 0.001397279 0.000326484 5 1 -0.000276930 0.000005058 -0.000233153 6 1 -0.000277446 -0.000005593 -0.000233513 7 6 0.000576062 -0.000116353 -0.000349295 8 1 -0.000056596 -0.000001032 -0.000525388 9 1 -0.000411841 0.000048381 0.000358596 10 6 0.000576434 0.000119673 -0.000341393 11 1 -0.000057412 0.000001978 -0.000526420 12 1 -0.000413558 -0.000049802 0.000361393 13 1 0.000696150 0.000199095 0.000316847 14 1 0.000694775 -0.000198620 0.000316100 15 6 -0.009305181 -0.001394009 -0.007178272 16 1 0.000364672 0.000056051 0.000682479 17 6 -0.009283879 0.001398175 -0.007158709 18 1 0.000364203 -0.000057328 0.000681716 19 8 -0.001595675 -0.000688988 0.001506971 20 8 -0.001596916 0.000680692 0.001498398 21 6 -0.001628906 -0.000003208 0.000412891 22 1 -0.000126979 -0.000000178 -0.000038327 23 1 -0.000205296 0.000000344 0.000044691 ------------------------------------------------------------------- Cartesian Forces: Max 0.010148578 RMS 0.002879194 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 = 0.000002850 at pt 28 Maximum DWI gradient std dev = 0.014783856 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 = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 1.05401 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137140 -0.716661 -0.703653 2 6 0 1.301649 -1.386942 0.133850 3 6 0 1.299954 1.386895 0.135991 4 6 0 2.136344 0.719006 -0.702540 5 1 0 2.639669 -1.242170 -1.513412 6 1 0 2.638187 1.246347 -1.511530 7 6 0 0.817678 -0.781151 1.431204 8 1 0 -0.166743 -1.186795 1.687966 9 1 0 1.495587 -1.139883 2.218889 10 6 0 0.817306 0.778418 1.432604 11 1 0 -0.167076 1.183096 1.691000 12 1 0 1.495788 1.136058 2.220292 13 1 0 1.165190 2.462316 0.031677 14 1 0 1.168100 -2.462332 0.027650 15 6 0 -0.812055 0.675152 -1.006173 16 1 0 -0.432083 1.378825 -1.723175 17 6 0 -0.811969 -0.673461 -1.007547 18 1 0 -0.431328 -1.375760 -1.725535 19 8 0 -1.802497 -1.152463 -0.159358 20 8 0 -1.802763 1.152263 -0.157064 21 6 0 -2.394140 -0.000752 0.440745 22 1 0 -3.477470 -0.000707 0.257794 23 1 0 -2.194091 -0.001820 1.520871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359681 0.000000 3 C 2.414711 2.773839 0.000000 4 C 1.435668 2.414805 1.359690 0.000000 5 H 1.088304 2.127141 3.380436 2.181069 0.000000 6 H 2.181081 3.380506 2.127192 1.088301 2.488518 7 C 2.510528 1.511403 2.571107 2.922707 3.493273 8 H 3.353915 2.147443 3.344205 3.827637 4.257680 9 H 3.021913 2.108563 3.280449 3.521475 3.905056 10 C 2.922467 2.571019 1.511423 2.510424 4.010336 11 H 3.827904 3.344692 2.147502 3.354125 4.901835 12 H 3.520419 3.279704 2.108454 3.021124 4.572196 13 H 3.404599 3.853031 1.088840 2.126345 4.276050 14 H 2.126314 1.088842 3.853009 3.404643 2.455440 15 C 3.275120 3.165380 2.504337 2.964317 3.980931 16 H 3.468630 3.755508 2.540968 2.841457 4.043424 17 C 2.965040 2.505838 3.164327 3.274835 3.534563 18 H 2.841774 2.541780 3.754315 3.468069 3.081212 19 O 4.000865 3.126768 4.020047 4.394532 4.644820 20 O 4.394823 4.021141 3.125346 4.000228 5.225724 21 C 4.728073 3.959112 3.957875 4.727625 5.540675 22 H 5.741150 4.977649 4.976350 5.740656 6.488280 23 H 4.921287 4.007816 4.006841 4.920957 5.840426 6 7 8 9 10 6 H 0.000000 7 C 4.010572 0.000000 8 H 4.901489 1.095244 0.000000 9 H 4.573364 1.099408 1.745686 0.000000 10 C 3.493206 1.559570 2.212606 2.181327 0.000000 11 H 4.257898 2.212578 2.369893 2.905055 1.095235 12 H 3.904323 2.181326 2.905688 2.275941 1.099407 13 H 2.455563 3.549580 4.222955 4.227162 2.217911 14 H 4.276042 2.217911 2.483032 2.580242 3.549566 15 C 3.533528 3.273783 3.337913 4.361261 2.934811 16 H 3.080407 4.022127 4.276529 5.059612 3.446796 17 C 3.980356 2.935108 2.818798 3.994028 3.273657 18 H 4.042668 3.446531 3.428951 4.396262 4.021618 19 O 5.225164 3.087569 2.467687 4.066150 3.622985 20 O 4.643864 3.623175 3.398808 4.666712 3.087324 21 C 5.539942 3.450480 2.814882 4.425991 3.450258 22 H 6.487442 4.520429 3.796461 5.465795 4.520212 23 H 5.839888 3.112258 2.354194 3.923792 3.112086 11 12 13 14 15 11 H 0.000000 12 H 1.745703 0.000000 13 H 2.482879 2.580366 0.000000 14 H 4.223574 4.226520 4.924651 0.000000 15 C 2.819353 3.993576 2.860173 3.851443 0.000000 16 H 3.430033 4.396198 2.608590 4.514473 1.074070 17 C 3.338390 4.361083 3.849967 2.862231 1.348613 18 H 4.276714 5.058908 4.513036 2.610070 2.206507 19 O 3.399009 4.666770 4.680843 3.251950 2.244604 20 O 2.468150 4.066020 3.249709 4.682462 1.389289 21 C 2.815040 4.426134 4.347744 4.349664 2.247980 22 H 3.796601 5.465979 5.260409 5.262498 3.026356 23 H 2.354095 3.924176 4.424300 4.425851 2.958761 16 17 18 19 20 16 H 0.000000 17 C 2.206425 0.000000 18 H 2.754586 1.074066 0.000000 19 O 3.275817 1.389249 2.093532 0.000000 20 O 2.093513 2.244608 3.275948 2.304727 0.000000 21 C 3.230395 2.247966 3.230487 1.427096 1.427077 22 H 3.886093 3.026314 3.886302 2.075112 2.075112 23 H 3.941407 2.958760 3.941344 2.073764 2.073768 21 22 23 21 C 0.000000 22 H 1.098669 0.000000 23 H 1.098496 1.800674 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): 1.8817520 0.9886073 0.9275000 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 646.6393533193 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000117 0.000000 0.000181 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.495101873 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.62D-02 5.84D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-04 2.09D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.22D-07 5.47D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.67D-10 1.95D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.23D-13 5.81D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.61D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 0.001028897 -0.001362311 0.000253396 2 6 0.010930904 -0.002982806 0.005343536 3 6 0.010960968 0.002992159 0.005367314 4 6 0.001029668 0.001357703 0.000256611 5 1 -0.000240420 -0.000001678 -0.000225037 6 1 -0.000240684 0.000001181 -0.000225202 7 6 0.000799297 -0.000125605 -0.000282293 8 1 -0.000055955 0.000008572 -0.000601497 9 1 -0.000470285 0.000045061 0.000415556 10 6 0.000800105 0.000129013 -0.000274047 11 1 -0.000056733 -0.000007421 -0.000602291 12 1 -0.000471761 -0.000046658 0.000418340 13 1 0.000845521 0.000233161 0.000404347 14 1 0.000844001 -0.000232633 0.000403478 15 6 -0.010192141 -0.001250314 -0.007844519 16 1 0.000314305 0.000058525 0.000633790 17 6 -0.010172864 0.001255846 -0.007826679 18 1 0.000313703 -0.000059583 0.000633099 19 8 -0.001822847 -0.000708332 0.001684421 20 8 -0.001825927 0.000699165 0.001674482 21 6 -0.001914654 -0.000003181 0.000411880 22 1 -0.000147021 -0.000000209 -0.000066172 23 1 -0.000256077 0.000000345 0.000047489 ------------------------------------------------------------------- Cartesian Forces: Max 0.010960968 RMS 0.003133236 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 = 0.000002358 at pt 28 Maximum DWI gradient std dev = 0.011602022 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 = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 1.31751 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.138689 -0.718680 -0.703268 2 6 0 1.318018 -1.391289 0.141782 3 6 0 1.316366 1.391255 0.143957 4 6 0 2.137896 0.721017 -0.702150 5 1 0 2.636032 -1.242369 -1.517368 6 1 0 2.634548 1.246538 -1.515487 7 6 0 0.818974 -0.781293 1.430825 8 1 0 -0.168143 -1.186647 1.677287 9 1 0 1.487516 -1.139418 2.226865 10 6 0 0.818604 0.778565 1.432236 11 1 0 -0.168490 1.182969 1.680309 12 1 0 1.487697 1.135565 2.228319 13 1 0 1.180897 2.466566 0.039345 14 1 0 1.183780 -2.466573 0.035302 15 6 0 -0.827454 0.672841 -1.017667 16 1 0 -0.425736 1.383025 -1.715625 17 6 0 -0.827341 -0.671142 -1.019016 18 1 0 -0.424994 -1.379964 -1.717993 19 8 0 -1.804597 -1.153257 -0.157444 20 8 0 -1.804867 1.153047 -0.155161 21 6 0 -2.397101 -0.000757 0.441298 22 1 0 -3.480245 -0.000710 0.256407 23 1 0 -2.198913 -0.001814 1.521712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356471 0.000000 3 C 2.417815 2.782545 0.000000 4 C 1.439698 2.417904 1.356475 0.000000 5 H 1.088282 2.124174 3.381936 2.183485 0.000000 6 H 2.183496 3.382000 2.124218 1.088280 2.488908 7 C 2.509964 1.510884 2.573595 2.923366 3.493727 8 H 3.347762 2.146701 3.346707 3.823443 4.251155 9 H 3.030962 2.107069 3.282089 3.530346 3.917776 10 C 2.923140 2.573510 1.510900 2.509870 4.010908 11 H 3.823714 3.347175 2.146756 3.347974 4.896198 12 H 3.529337 3.281374 2.106964 3.030224 4.582948 13 H 3.408024 3.861650 1.088847 2.124288 4.277495 14 H 2.124258 1.088850 3.861635 3.408065 2.453262 15 C 3.291380 3.194997 2.541939 2.982477 3.989168 16 H 3.466743 3.766624 2.548143 2.835065 4.038121 17 C 2.983168 2.543350 3.193974 3.291070 3.545364 18 H 2.835390 2.548919 3.765481 3.466189 3.070678 19 O 4.004533 3.145937 4.038044 4.399188 4.645053 20 O 4.399479 4.039088 3.144568 4.003901 5.226395 21 C 4.732742 3.978115 3.976927 4.732296 5.541697 22 H 5.745336 4.997017 4.995768 5.744844 6.488208 23 H 4.927396 4.025376 4.024430 4.927063 5.843943 6 7 8 9 10 6 H 0.000000 7 C 4.011130 0.000000 8 H 4.895842 1.095196 0.000000 9 H 4.584068 1.099492 1.745128 0.000000 10 C 3.493669 1.559859 2.212641 2.181179 0.000000 11 H 4.251374 2.212613 2.369618 2.904232 1.095189 12 H 3.917100 2.181177 2.904842 2.274984 1.099492 13 H 2.453379 3.551872 4.224775 4.228756 2.218276 14 H 4.277484 2.218273 2.482342 2.580028 3.551859 15 C 3.544348 3.289429 3.339935 4.378397 2.953423 16 H 3.069857 4.016680 4.263968 5.056331 3.438427 17 C 3.988565 2.953677 2.823179 4.014174 3.289289 18 H 4.037365 3.438156 3.410465 4.390611 4.016184 19 O 5.225831 3.089349 2.458726 4.064865 3.624942 20 O 4.644096 3.625130 3.392772 4.665751 3.089120 21 C 5.540961 3.454207 2.811096 4.424370 3.453992 22 H 6.487367 4.524583 3.794123 5.464248 4.524373 23 H 5.843398 3.118252 2.356281 3.921880 3.118078 11 12 13 14 15 11 H 0.000000 12 H 1.745141 0.000000 13 H 2.482183 2.580174 0.000000 14 H 4.225381 4.228131 4.933141 0.000000 15 C 2.823746 4.013784 2.892784 3.874239 0.000000 16 H 3.411534 4.390576 2.614431 4.525008 1.073724 17 C 3.340385 4.378216 3.872772 2.894783 1.343984 18 H 4.264139 5.055656 4.523596 2.615897 2.206001 19 O 3.392954 4.665809 4.696277 3.269915 2.242639 20 O 2.459181 4.064758 3.267713 4.697865 1.389191 21 C 2.811239 4.424515 4.364782 4.366669 2.246355 22 H 3.794248 5.464431 5.278335 5.280388 3.018980 23 H 2.356158 3.922247 4.439981 4.441516 2.963867 16 17 18 19 20 16 H 0.000000 17 C 2.205936 0.000000 18 H 2.762990 1.073723 0.000000 19 O 3.280536 1.389162 2.095236 0.000000 20 O 2.095218 2.242648 3.280646 2.306306 0.000000 21 C 3.233180 2.246349 3.233258 1.427519 1.427505 22 H 3.890201 3.018954 3.890393 2.075436 2.075437 23 H 3.942370 2.963867 3.942306 2.073854 2.073856 21 22 23 21 C 0.000000 22 H 1.098811 0.000000 23 H 1.098441 1.800780 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): 1.8754541 0.9832054 0.9228738 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 645.7097717889 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000122 0.000000 0.000184 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.497195548 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.19D-01 1.33D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.61D-02 5.86D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-04 2.12D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-07 5.50D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.54D-10 1.78D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.07D-13 5.46D-08. 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 0.001175794 -0.001248721 0.000169875 2 6 0.011279581 -0.002993019 0.005587513 3 6 0.011307650 0.003001460 0.005610298 4 6 0.001177253 0.001244108 0.000173804 5 1 -0.000185013 -0.000007693 -0.000200960 6 1 -0.000185114 0.000007238 -0.000200966 7 6 0.001024639 -0.000127362 -0.000177612 8 1 -0.000048395 0.000019886 -0.000655187 9 1 -0.000510609 0.000037622 0.000454434 10 6 0.001025890 0.000130870 -0.000169101 11 1 -0.000049094 -0.000018568 -0.000655768 12 1 -0.000511855 -0.000039350 0.000457149 13 1 0.000973013 0.000254771 0.000483178 14 1 0.000971347 -0.000254226 0.000482193 15 6 -0.010662096 -0.001039130 -0.008166946 16 1 0.000225109 0.000047624 0.000541444 17 6 -0.010644999 0.001045605 -0.008150908 18 1 0.000224421 -0.000048566 0.000540677 19 8 -0.001979779 -0.000673493 0.001781628 20 8 -0.001984276 0.000663838 0.001770756 21 6 -0.002157971 -0.000003000 0.000374120 22 1 -0.000163255 -0.000000227 -0.000096504 23 1 -0.000302238 0.000000331 0.000046883 ------------------------------------------------------------------- Cartesian Forces: Max 0.011307650 RMS 0.003255564 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 = 0.000001873 at pt 28 Maximum DWI gradient std dev = 0.009376130 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 = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 1.58101 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.140405 -0.720442 -0.703029 2 6 0 1.334233 -1.395467 0.149759 3 6 0 1.332619 1.395445 0.151966 4 6 0 2.139614 0.722773 -0.701904 5 1 0 2.633467 -1.242623 -1.520666 6 1 0 2.631983 1.246786 -1.518784 7 6 0 0.820562 -0.781427 1.430615 8 1 0 -0.169376 -1.186329 1.666109 9 1 0 1.479121 -1.139128 2.235227 10 6 0 0.820193 0.778703 1.432038 11 1 0 -0.169737 1.182674 1.669124 12 1 0 1.479286 1.135246 2.236730 13 1 0 1.198212 2.470978 0.048072 14 1 0 1.201066 -2.470977 0.044012 15 6 0 -0.842914 0.670980 -1.029204 16 1 0 -0.421423 1.386416 -1.709570 17 6 0 -0.842778 -0.669272 -1.030531 18 1 0 -0.420695 -1.383358 -1.711950 19 8 0 -1.806785 -1.153973 -0.155503 20 8 0 -1.807060 1.153753 -0.153232 21 6 0 -2.400315 -0.000761 0.441763 22 1 0 -3.483208 -0.000714 0.254526 23 1 0 -2.204370 -0.001808 1.522513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353816 0.000000 3 C 2.420849 2.790913 0.000000 4 C 1.443216 2.420932 1.353817 0.000000 5 H 1.088261 2.121719 3.383681 2.185645 0.000000 6 H 2.185656 3.383739 2.121756 1.088260 2.489409 7 C 2.509609 1.510462 2.576027 2.924064 3.494193 8 H 3.341400 2.145669 3.348757 3.818847 4.244365 9 H 3.040714 2.106153 3.284129 3.539727 3.930643 10 C 2.923852 2.575945 1.510475 2.509523 4.011506 11 H 3.819125 3.349210 2.145720 3.341614 4.890274 12 H 3.538762 3.283442 2.106052 3.040022 4.593954 13 H 3.411311 3.870173 1.088867 2.122480 4.279220 14 H 2.122451 1.088870 3.870165 3.411349 2.451294 15 C 3.307966 3.224922 2.579332 3.000880 3.998579 16 H 3.466257 3.778664 2.557745 2.831028 4.034833 17 C 3.001543 2.580662 3.223927 3.307635 3.557140 18 H 2.831363 2.558491 3.777570 3.465712 3.063381 19 O 4.008496 3.165042 4.055851 4.403952 4.646221 20 O 4.404244 4.056851 3.163723 4.007869 5.227884 21 C 4.737787 3.997164 3.996019 4.737344 5.543673 22 H 5.749778 5.016378 5.015174 5.749288 6.489018 23 H 4.934221 4.043321 4.042401 4.933887 5.848523 6 7 8 9 10 6 H 0.000000 7 C 4.011713 0.000000 8 H 4.889908 1.095162 0.000000 9 H 4.595028 1.099569 1.744611 0.000000 10 C 3.494143 1.560131 2.212552 2.181141 0.000000 11 H 4.244585 2.212526 2.369005 2.903442 1.095155 12 H 3.930017 2.181140 2.904033 2.274375 1.099570 13 H 2.451404 3.554178 4.226611 4.230299 2.218571 14 H 4.279207 2.218565 2.481860 2.579256 3.554167 15 C 3.556142 3.305653 3.341850 4.396004 2.972413 16 H 3.062545 4.012833 4.251794 5.054885 3.432292 17 C 3.997953 2.972628 2.827133 4.034496 3.305504 18 H 4.034081 3.432018 3.393120 4.387386 4.012352 19 O 5.227316 3.091522 2.449575 4.063617 3.627194 20 O 4.645265 3.627380 3.386442 4.664871 3.091311 21 C 5.542936 3.458513 2.807433 4.422942 3.458306 22 H 6.488177 4.529363 3.792061 5.462954 4.529160 23 H 5.847972 3.125133 2.359005 3.920403 3.124958 11 12 13 14 15 11 H 0.000000 12 H 1.744621 0.000000 13 H 2.481697 2.579420 0.000000 14 H 4.227205 4.229688 4.941958 0.000000 15 C 2.827715 4.034164 2.926895 3.898915 0.000000 16 H 3.394176 4.387375 2.624652 4.537290 1.073500 17 C 3.342279 4.395823 3.897461 2.928836 1.340253 18 H 4.251959 5.054242 4.535906 2.626105 2.205610 19 O 3.386607 4.664929 4.712931 3.289600 2.241173 20 O 2.450029 4.063536 3.287441 4.714487 1.389235 21 C 2.807564 4.423090 4.383365 4.385216 2.245101 22 H 3.792174 5.463139 5.297885 5.299900 3.011692 23 H 2.358861 3.920755 4.457153 4.458671 2.969421 16 17 18 19 20 16 H 0.000000 17 C 2.205559 0.000000 18 H 2.769774 1.073500 0.000000 19 O 3.284498 1.389215 2.096757 0.000000 20 O 2.096739 2.241186 3.284591 2.307727 0.000000 21 C 3.235507 2.245101 3.235575 1.427901 1.427891 22 H 3.893113 3.011679 3.893291 2.075699 2.075700 23 H 3.943656 2.969423 3.943592 2.073956 2.073956 21 22 23 21 C 0.000000 22 H 1.098961 0.000000 23 H 1.098370 1.800894 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): 1.8690870 0.9776124 0.9181435 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 644.7405374682 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000124 0.000000 0.000180 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.499338803 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.17D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.58D-02 5.84D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 2.14D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.08D-07 5.52D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.42D-10 1.62D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.91D-13 5.13D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001286251 -0.001099011 0.000092001 2 6 0.011280897 -0.002874304 0.005641448 3 6 0.011306535 0.002881704 0.005662776 4 6 0.001288137 0.001094557 0.000096364 5 1 -0.000120944 -0.000012744 -0.000167929 6 1 -0.000120922 0.000012347 -0.000167800 7 6 0.001238994 -0.000122342 -0.000051459 8 1 -0.000034987 0.000031693 -0.000686823 9 1 -0.000532983 0.000027295 0.000475427 10 6 0.001240673 0.000125902 -0.000042819 11 1 -0.000035592 -0.000030235 -0.000687240 12 1 -0.000533999 -0.000029090 0.000478022 13 1 0.001073544 0.000263416 0.000548605 14 1 0.001071753 -0.000262856 0.000547530 15 6 -0.010808966 -0.000818443 -0.008208627 16 1 0.000113554 0.000031243 0.000420608 17 6 -0.010794232 0.000825380 -0.008194568 18 1 0.000112806 -0.000032050 0.000419795 19 8 -0.002072815 -0.000598859 0.001808594 20 8 -0.002078424 0.000589058 0.001797188 21 6 -0.002360723 -0.000002743 0.000303524 22 1 -0.000176072 -0.000000229 -0.000127581 23 1 -0.000342484 0.000000313 0.000042962 ------------------------------------------------------------------- Cartesian Forces: Max 0.011306535 RMS 0.003276553 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 = 0.000001442 at pt 28 Maximum DWI gradient std dev = 0.007798216 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 = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 1.84450 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.142275 -0.721970 -0.702906 2 6 0 1.350294 -1.399427 0.157744 3 6 0 1.348716 1.399414 0.159980 4 6 0 2.141486 0.724294 -0.701775 5 1 0 2.631970 -1.242928 -1.523316 6 1 0 2.630487 1.247085 -1.521431 7 6 0 0.822454 -0.781545 1.430586 8 1 0 -0.170391 -1.185837 1.654517 9 1 0 1.470487 -1.139037 2.243887 10 6 0 0.822088 0.778827 1.432022 11 1 0 -0.170763 1.182208 1.657528 12 1 0 1.470640 1.135124 2.245436 13 1 0 1.217058 2.475482 0.057805 14 1 0 1.219881 -2.475472 0.053726 15 6 0 -0.858431 0.669498 -1.040722 16 1 0 -0.419285 1.389048 -1.705216 17 6 0 -0.858275 -0.667781 -1.042030 18 1 0 -0.418573 -1.385992 -1.707607 19 8 0 -1.809051 -1.154595 -0.153554 20 8 0 -1.809333 1.154364 -0.151296 21 6 0 -2.403802 -0.000765 0.442108 22 1 0 -3.486376 -0.000718 0.252108 23 1 0 -2.210481 -0.001803 1.523240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351628 0.000000 3 C 2.423753 2.798842 0.000000 4 C 1.446265 2.423829 1.351626 0.000000 5 H 1.088242 2.119705 3.385587 2.187571 0.000000 6 H 2.187581 3.385638 2.119737 1.088241 2.490014 7 C 2.509436 1.510139 2.578367 2.924785 3.494676 8 H 3.334822 2.144396 3.350351 3.813855 4.237347 9 H 3.051039 2.105764 3.286523 3.549531 3.943559 10 C 2.924586 2.578289 1.510151 2.509358 4.012130 11 H 3.814143 3.350791 2.144445 3.335040 4.884093 12 H 3.548607 3.285862 2.105668 3.050388 4.605139 13 H 3.414440 3.878486 1.088896 2.120893 4.281178 14 H 2.120866 1.088898 3.878483 3.414475 2.449535 15 C 3.324836 3.255032 2.616478 3.019501 4.009136 16 H 3.467363 3.791783 2.569998 2.829547 4.033676 17 C 3.020139 2.617736 3.254064 3.324487 3.569908 18 H 2.829892 2.570721 3.790736 3.466830 3.059452 19 O 4.012721 3.184072 4.073422 4.408800 4.648303 20 O 4.409094 4.074383 3.182800 4.012102 5.230165 21 C 4.743207 4.016262 4.015158 4.742766 5.546609 22 H 5.754474 5.035739 5.034578 5.753987 6.490715 23 H 4.941746 4.061656 4.060760 4.941409 5.854163 6 7 8 9 10 6 H 0.000000 7 C 4.012323 0.000000 8 H 4.883715 1.095142 0.000000 9 H 4.606170 1.099639 1.744141 0.000000 10 C 3.494633 1.560373 2.212334 2.181226 0.000000 11 H 4.237569 2.212308 2.368046 2.902704 1.095135 12 H 3.942977 2.181226 2.903278 2.274161 1.099640 13 H 2.449638 3.556468 4.228446 4.231776 2.218808 14 H 4.281163 2.218801 2.481642 2.577919 3.556459 15 C 3.568926 3.322388 3.343647 4.413990 2.991748 16 H 3.058601 4.010816 4.240257 5.055478 3.428649 17 C 4.008491 2.991927 2.830713 4.054931 3.322232 18 H 4.032930 3.428376 3.377208 4.386780 4.010355 19 O 5.229594 3.094105 2.440350 4.062430 3.629748 20 O 4.647351 3.629931 3.379887 4.664098 3.093913 21 C 5.545871 3.463443 2.804007 4.421785 3.463244 22 H 6.489874 4.534812 3.790384 5.462000 4.534616 23 H 5.853607 3.132934 2.362443 3.919459 3.132759 11 12 13 14 15 11 H 0.000000 12 H 1.744149 0.000000 13 H 2.481475 2.578098 0.000000 14 H 4.229029 4.231178 4.950956 0.000000 15 C 2.831309 4.054653 2.962430 3.925306 0.000000 16 H 3.378252 4.386791 2.639356 4.551401 1.073384 17 C 3.344061 4.413813 3.923869 2.964315 1.337280 18 H 4.240424 5.054868 4.550049 2.640794 2.205278 19 O 3.380038 4.664155 4.730695 3.310908 2.240103 20 O 2.440805 4.062378 3.308794 4.732218 1.389385 21 C 2.804128 4.421938 4.403421 4.405235 2.244150 22 H 3.790489 5.462188 5.318986 5.320960 3.004446 23 H 2.362280 3.919799 4.475764 4.477264 2.975329 16 17 18 19 20 16 H 0.000000 17 C 2.205237 0.000000 18 H 2.775041 1.073386 0.000000 19 O 3.287738 1.389371 2.098107 0.000000 20 O 2.098089 2.240119 3.287815 2.308961 0.000000 21 C 3.237420 2.244155 3.237478 1.428239 1.428232 22 H 3.894819 3.004444 3.894982 2.075913 2.075915 23 H 3.945349 2.975332 3.945286 2.074058 2.074057 21 22 23 21 C 0.000000 22 H 1.099120 0.000000 23 H 1.098280 1.801023 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): 1.8627191 0.9718400 0.9133233 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 643.7389570965 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000124 0.000000 0.000169 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.501476021 A.U. after 11 cycles NFock= 11 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.55D-02 5.81D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 2.16D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.01D-07 5.54D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.30D-10 1.52D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.77D-13 4.56D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001362417 -0.000939893 0.000029606 2 6 0.011033010 -0.002664767 0.005551252 3 6 0.011056079 0.002671074 0.005570799 4 6 0.001364500 0.000935787 0.000034277 5 1 -0.000056440 -0.000016669 -0.000131560 6 1 -0.000056315 0.000016324 -0.000131318 7 6 0.001433682 -0.000111977 0.000081952 8 1 -0.000016962 0.000042902 -0.000697621 9 1 -0.000538340 0.000015629 0.000480066 10 6 0.001435726 0.000115590 0.000090459 11 1 -0.000017453 -0.000041362 -0.000697934 12 1 -0.000539151 -0.000017444 0.000482501 13 1 0.001144293 0.000259710 0.000597655 14 1 0.001142403 -0.000259228 0.000596525 15 6 -0.010714993 -0.000619235 -0.008034771 16 1 -0.000006246 0.000014730 0.000286374 17 6 -0.010702555 0.000626371 -0.008022821 18 1 -0.000007002 -0.000015445 0.000285526 19 8 -0.002111878 -0.000499906 0.001778712 20 8 -0.002118191 0.000490156 0.001767067 21 6 -0.002524592 -0.000002389 0.000205327 22 1 -0.000185711 -0.000000232 -0.000158169 23 1 -0.000376281 0.000000275 0.000036096 ------------------------------------------------------------------- Cartesian Forces: Max 0.011056079 RMS 0.003223044 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= -0.0001291064 Current lowest Hessian eigenvalue = 0.0000963479 Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001079 at pt 28 Maximum DWI gradient std dev = 0.006562437 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 = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 2.10800 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.144287 -0.723286 -0.702873 2 6 0 1.366202 -1.403127 0.165708 3 6 0 1.364656 1.403123 0.167971 4 6 0 2.143502 0.725605 -0.701735 5 1 0 2.631501 -1.243279 -1.525346 6 1 0 2.630020 1.247431 -1.523457 7 6 0 0.824661 -0.781646 1.430748 8 1 0 -0.171129 -1.185173 1.642627 9 1 0 1.461720 -1.139153 2.252747 10 6 0 0.824298 0.778933 1.432195 11 1 0 -0.171510 1.181572 1.645634 12 1 0 1.461864 1.135210 2.254339 13 1 0 1.237300 2.479992 0.068456 14 1 0 1.240091 -2.479973 0.064358 15 6 0 -0.873999 0.668328 -1.052165 16 1 0 -0.419396 1.391002 -1.702691 17 6 0 -0.873827 -0.666601 -1.053457 18 1 0 -0.418700 -1.387948 -1.705094 19 8 0 -1.811389 -1.155115 -0.151617 20 8 0 -1.811678 1.154873 -0.149371 21 6 0 -2.407582 -0.000768 0.442303 22 1 0 -3.489764 -0.000722 0.249112 23 1 0 -2.217267 -0.001798 1.523857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349827 0.000000 3 C 2.426482 2.806252 0.000000 4 C 1.448892 2.426551 1.349822 0.000000 5 H 1.088224 2.118064 3.387575 2.189288 0.000000 6 H 2.189297 3.387620 2.118092 1.088223 2.490711 7 C 2.509413 1.509911 2.580584 2.925513 3.495177 8 H 3.328041 2.142937 3.351496 3.808493 4.230149 9 H 3.061786 2.105835 3.289207 3.559650 3.956415 10 C 2.925329 2.580511 1.509922 2.509342 4.012776 11 H 3.808791 3.351926 2.142984 3.328262 4.877693 12 H 3.558766 3.288569 2.105744 3.061173 4.616414 13 H 3.417391 3.886475 1.088930 2.119497 4.283310 14 H 2.119472 1.088932 3.886475 3.417423 2.447977 15 C 3.341953 3.285216 2.653344 3.038321 4.020780 16 H 3.470205 3.806104 2.585027 2.830744 4.034706 17 C 3.038937 2.654537 3.284273 3.341590 3.583652 18 H 2.831100 2.585732 3.805103 3.469685 3.058916 19 O 4.017180 3.203013 4.090719 4.413717 4.651255 20 O 4.414013 4.091645 3.201785 4.016568 5.233190 21 C 4.748997 4.035413 4.034346 4.748558 5.550480 22 H 5.759419 5.055107 5.053984 5.758936 6.493268 23 H 4.949952 4.080385 4.079510 4.949614 5.860841 6 7 8 9 10 6 H 0.000000 7 C 4.012954 0.000000 8 H 4.877303 1.095137 0.000000 9 H 4.617404 1.099699 1.743720 0.000000 10 C 3.495140 1.560579 2.211983 2.181436 0.000000 11 H 4.230372 2.211958 2.366747 2.902033 1.095130 12 H 3.955872 2.181437 2.902591 2.274364 1.099702 13 H 2.448073 3.558706 4.230262 4.233167 2.218999 14 H 4.283293 2.218991 2.481729 2.576037 3.558698 15 C 3.582685 3.339570 3.345354 4.432270 3.011394 16 H 3.058052 4.010800 4.229594 5.058238 3.427669 17 C 4.020120 3.011540 2.834002 4.075423 3.339411 18 H 4.033970 3.427398 3.362982 4.388894 4.010362 19 O 5.232617 3.097114 2.431187 4.061338 3.632609 20 O 4.650308 3.632790 3.373200 4.663461 3.096943 21 C 5.549743 3.469033 2.800949 4.420987 3.468843 22 H 6.492430 4.540966 3.789215 5.461481 4.540780 23 H 5.860281 3.141681 2.366678 3.919158 3.141506 11 12 13 14 15 11 H 0.000000 12 H 1.743726 0.000000 13 H 2.481558 2.576228 0.000000 14 H 4.230835 4.232582 4.959967 0.000000 15 C 2.834613 4.075194 2.999251 3.953201 0.000000 16 H 3.364014 4.388924 2.658478 4.567363 1.073362 17 C 3.345756 4.432098 3.951784 3.001079 1.334929 18 H 4.229765 5.057664 4.566046 2.659900 2.204968 19 O 3.373339 4.663517 4.749414 3.333680 2.239336 20 O 2.431647 4.061315 3.331614 4.750903 1.389605 21 C 2.801062 4.421146 4.424827 4.426603 2.243434 22 H 3.789314 5.461675 5.341508 5.343439 2.997194 23 H 2.366499 3.919489 4.495721 4.497200 2.981497 16 17 18 19 20 16 H 0.000000 17 C 2.204936 0.000000 18 H 2.778951 1.073365 0.000000 19 O 3.290316 1.389598 2.099305 0.000000 20 O 2.099287 2.239353 3.290380 2.309989 0.000000 21 C 3.238967 2.243442 3.239017 1.428532 1.428526 22 H 3.895329 2.997199 3.895478 2.076090 2.076093 23 H 3.947511 2.981500 3.947452 2.074148 2.074147 21 22 23 21 C 0.000000 22 H 1.099291 0.000000 23 H 1.098171 1.801173 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): 1.8564126 0.9659023 0.9084258 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 642.7121857265 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000121 0.000000 0.000151 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.503567194 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.14D-01 1.39D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.52D-02 5.75D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 2.18D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.94D-07 5.54D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.20D-10 1.52D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.64D-13 4.31D-08. 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 0.001409385 -0.000787892 -0.000012985 2 6 0.010613730 -0.002399035 0.005358505 3 6 0.010634242 0.002404303 0.005376140 4 6 0.001411718 0.000784101 -0.000008289 5 1 0.000002580 -0.000019356 -0.000095977 6 1 0.000002790 0.000019092 -0.000095646 7 6 0.001604116 -0.000098211 0.000211618 8 1 0.000004401 0.000052708 -0.000689688 9 1 -0.000528213 0.000004200 0.000470913 10 6 0.001606417 0.000101697 0.000219876 11 1 0.000003981 -0.000051093 -0.000689959 12 1 -0.000528843 -0.000005947 0.000473172 13 1 0.001184680 0.000245413 0.000629106 14 1 0.001182756 -0.000244916 0.000627963 15 6 -0.010447975 -0.000454154 -0.007706762 16 1 -0.000123307 0.000001308 0.000151759 17 6 -0.010437848 0.000460994 -0.007696781 18 1 -0.000124070 -0.000001807 0.000150983 19 8 -0.002108023 -0.000390634 0.001706169 20 8 -0.002114912 0.000381306 0.001694769 21 6 -0.002651617 -0.000002136 0.000085815 22 1 -0.000192315 -0.000000202 -0.000187476 23 1 -0.000403673 0.000000263 0.000026773 ------------------------------------------------------------------- Cartesian Forces: Max 0.010634242 RMS 0.003117452 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 = 0.000000796 at pt 33 Maximum DWI gradient std dev = 0.005545275 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 = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 2.37150 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.146437 -0.724417 -0.702899 2 6 0 1.381954 -1.406538 0.173626 3 6 0 1.380437 1.406541 0.175915 4 6 0 2.145655 0.726730 -0.701754 5 1 0 2.631985 -1.243669 -1.526802 6 1 0 2.630510 1.247816 -1.524906 7 6 0 0.827195 -0.781724 1.431102 8 1 0 -0.171528 -1.184348 1.630570 9 1 0 1.452947 -1.139473 2.261706 10 6 0 0.826836 0.779017 1.432561 11 1 0 -0.171919 1.180776 1.633575 12 1 0 1.453083 1.135499 2.263340 13 1 0 1.258755 2.484419 0.079907 14 1 0 1.261511 -2.484392 0.075788 15 6 0 -0.889617 0.667410 -1.063485 16 1 0 -0.421765 1.392377 -1.702049 17 6 0 -0.889430 -0.665674 -1.064763 18 1 0 -0.421085 -1.389324 -1.704465 19 8 0 -1.813790 -1.155527 -0.149707 20 8 0 -1.814087 1.155276 -0.147473 21 6 0 -2.411668 -0.000771 0.442313 22 1 0 -3.493380 -0.000725 0.245489 23 1 0 -2.224747 -0.001794 1.524327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348340 0.000000 3 C 2.429003 2.813080 0.000000 4 C 1.451148 2.429066 1.348334 0.000000 5 H 1.088207 2.116733 3.389577 2.190820 0.000000 6 H 2.190828 3.389616 2.116758 1.088206 2.491486 7 C 2.509511 1.509766 2.582650 2.926234 3.495691 8 H 3.321081 2.141346 3.352212 3.802801 4.222820 9 H 3.072798 2.106286 3.292107 3.569966 3.969103 10 C 2.926064 2.582580 1.509776 2.509446 4.013434 11 H 3.803110 3.352635 2.141390 3.321305 4.871118 12 H 3.569118 3.291491 2.106202 3.072219 4.627680 13 H 3.420146 3.894035 1.088965 2.118267 4.285547 14 H 2.118245 1.088967 3.894038 3.420174 2.446608 15 C 3.359290 3.315378 2.689901 3.057326 4.033431 16 H 3.474879 3.821712 2.602860 2.834665 4.037926 17 C 3.057922 2.691036 3.314461 3.358915 3.598323 18 H 2.835032 2.603550 3.820756 3.474374 3.061702 19 O 4.021850 3.221851 4.107713 4.418694 4.655006 20 O 4.418992 4.108609 3.220667 4.021248 5.236892 21 C 4.755154 4.054619 4.053585 4.754718 5.555236 22 H 5.764608 5.074480 5.073394 5.764128 6.496616 23 H 4.958827 4.099510 4.098655 4.958487 5.868516 6 7 8 9 10 6 H 0.000000 7 C 4.013597 0.000000 8 H 4.870716 1.095145 0.000000 9 H 4.628632 1.099751 1.743349 0.000000 10 C 3.495658 1.560742 2.211502 2.181764 0.000000 11 H 4.223044 2.211477 2.365126 2.901429 1.095138 12 H 3.968596 2.181766 2.901973 2.274972 1.099753 13 H 2.446696 3.560852 4.232035 4.234448 2.219150 14 H 4.285529 2.219140 2.482149 2.573654 3.560844 15 C 3.597370 3.357141 3.347027 4.450766 3.031322 16 H 3.060827 4.012887 4.220010 5.063217 3.429432 17 C 4.032760 3.031437 2.837116 4.095926 3.356982 18 H 4.037200 3.429163 3.350635 4.393738 4.012473 19 O 5.236319 3.100562 2.422238 4.060386 3.635786 20 O 4.654065 3.635965 3.366493 4.662995 3.100412 21 C 5.554500 3.475316 2.798398 4.420642 3.475135 22 H 6.495781 4.547857 3.788682 5.461504 4.547681 23 H 5.867952 3.151402 2.371798 3.919626 3.151229 11 12 13 14 15 11 H 0.000000 12 H 1.743354 0.000000 13 H 2.481974 2.573855 0.000000 14 H 4.232597 4.233875 4.968814 0.000000 15 C 2.837739 4.095743 3.037164 3.982355 0.000000 16 H 3.351654 4.393786 2.681804 4.585135 1.073418 17 C 3.347421 4.450602 3.980962 3.038937 1.333085 18 H 4.220190 5.062678 4.583856 2.683208 2.204662 19 O 3.366622 4.663052 4.768906 3.357708 2.238791 20 O 2.422705 4.060395 3.355693 4.770359 1.389868 21 C 2.798505 4.420808 4.447416 4.449152 2.242885 22 H 3.788777 5.461705 5.365272 5.367158 2.989883 23 H 2.371605 3.919950 4.516900 4.518357 2.987838 16 17 18 19 20 16 H 0.000000 17 C 2.204636 0.000000 18 H 2.781703 1.073422 0.000000 19 O 3.292312 1.389865 2.100371 0.000000 20 O 2.100353 2.238809 3.292364 2.310804 0.000000 21 C 3.240195 2.242895 3.240240 1.428778 1.428774 22 H 3.894670 2.989894 3.894807 2.076239 2.076242 23 H 3.950185 2.987840 3.950130 2.074217 2.074215 21 22 23 21 C 0.000000 22 H 1.099473 0.000000 23 H 1.098041 1.801349 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): 1.8502209 0.9598140 0.9034613 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 641.6667176935 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000117 0.000000 0.000129 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.505584667 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.13D-01 1.40D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.52D-02 5.68D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 2.19D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.87D-07 5.54D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.10D-10 1.48D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-13 4.40D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 0.001433811 -0.000651506 -0.000035367 2 6 0.010081359 -0.002106109 0.005097292 3 6 0.010099584 0.002110433 0.005112978 4 6 0.001436294 0.000648119 -0.000030729 5 1 0.000052462 -0.000020803 -0.000063869 6 1 0.000052746 0.000020599 -0.000063472 7 6 0.001749231 -0.000082830 0.000330848 8 1 0.000027639 0.000060499 -0.000665991 9 1 -0.000504735 -0.000005771 0.000450970 10 6 0.001751642 0.000086172 0.000338618 11 1 0.000027290 -0.000058876 -0.000666254 12 1 -0.000505237 0.000004127 0.000453037 13 1 0.001196124 0.000222820 0.000643203 14 1 0.001194205 -0.000222377 0.000642079 15 6 -0.010061606 -0.000323942 -0.007277380 16 1 -0.000229920 -0.000007884 0.000026925 17 6 -0.010053500 0.000330377 -0.007269214 18 1 -0.000230656 0.000007550 0.000026220 19 8 -0.002072110 -0.000282496 0.001604429 20 8 -0.002079231 0.000273699 0.001593517 21 6 -0.002744185 -0.000001861 -0.000048506 22 1 -0.000196091 -0.000000176 -0.000214989 23 1 -0.000425116 0.000000236 0.000015655 ------------------------------------------------------------------- Cartesian Forces: Max 0.010099584 RMS 0.002977473 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 = 0.000000575 at pt 33 Maximum DWI gradient std dev = 0.004753930 at pt 47 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 = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 2.63501 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.148723 -0.725387 -0.702958 2 6 0 1.397543 -1.409638 0.181481 3 6 0 1.396053 1.409648 0.183793 4 6 0 2.147945 0.727695 -0.701805 5 1 0 2.633328 -1.244088 -1.527741 6 1 0 2.631858 1.248232 -1.525837 7 6 0 0.830068 -0.781780 1.431651 8 1 0 -0.171532 -1.183376 1.618489 9 1 0 1.444302 -1.139977 2.270671 10 6 0 0.829712 0.779077 1.433122 11 1 0 -0.171930 1.179834 1.621490 12 1 0 1.444432 1.135973 2.272345 13 1 0 1.281204 2.488678 0.092017 14 1 0 1.283925 -2.488643 0.087877 15 6 0 -0.905280 0.666695 -1.074644 16 1 0 -0.426340 1.393284 -1.703268 17 6 0 -0.905083 -0.664950 -1.075911 18 1 0 -0.425676 -1.390230 -1.705695 19 8 0 -1.816249 -1.155834 -0.147835 20 8 0 -1.816555 1.155572 -0.145615 21 6 0 -2.416072 -0.000774 0.442105 22 1 0 -3.497228 -0.000728 0.241187 23 1 0 -2.232943 -0.001790 1.524612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347109 0.000000 3 C 2.431299 2.819288 0.000000 4 C 1.453082 2.431355 1.347102 0.000000 5 H 1.088191 2.115658 3.391535 2.192189 0.000000 6 H 2.192196 3.391569 2.115680 1.088191 2.492321 7 C 2.509698 1.509689 2.584540 2.926935 3.496208 8 H 3.313978 2.139669 3.352529 3.796831 4.215410 9 H 3.083920 2.107041 3.295144 3.580353 3.981526 10 C 2.926779 2.584476 1.509697 2.509640 4.014092 11 H 3.797150 3.352944 2.139710 3.314204 4.864413 12 H 3.579541 3.294549 2.106962 3.083373 4.638838 13 H 3.422687 3.901078 1.088999 2.117181 4.287819 14 H 2.117160 1.089001 3.901083 3.422712 2.445409 15 C 3.376830 3.345446 2.726129 3.076510 4.046991 16 H 3.481427 3.838646 2.623430 2.841282 4.043279 17 C 3.077089 2.727211 3.344553 3.376447 3.613848 18 H 2.841660 2.624107 3.837732 3.480938 3.067658 19 O 4.026717 3.240575 4.124387 4.423732 4.659470 20 O 4.424033 4.125254 3.239431 4.026125 5.241192 21 C 4.761679 4.073878 4.072876 4.761245 5.560806 22 H 5.770035 5.093857 5.092805 5.769559 6.500674 23 H 4.968365 4.119037 4.118200 4.968024 5.877138 6 7 8 9 10 6 H 0.000000 7 C 4.014241 0.000000 8 H 4.864000 1.095166 0.000000 9 H 4.639752 1.099792 1.743027 0.000000 10 C 3.496179 1.560858 2.210899 2.182196 0.000000 11 H 4.215634 2.210875 2.363212 2.900890 1.095160 12 H 3.981051 2.182198 2.901422 2.275951 1.099796 13 H 2.445490 3.562869 4.233738 4.235595 2.219265 14 H 4.287800 2.219255 2.482911 2.570839 3.562862 15 C 3.612908 3.375060 3.348749 4.469423 3.051511 16 H 3.066773 4.017111 4.211671 5.070395 3.433928 17 C 4.046313 3.051600 2.840185 4.116415 3.374903 18 H 4.042567 3.433664 3.340296 4.401243 4.016724 19 O 5.240619 3.104463 2.413660 4.059633 3.639289 20 O 4.658538 3.639466 3.359887 4.662743 3.104334 21 C 5.560073 3.482326 2.796496 4.420852 3.482154 22 H 6.499844 4.555517 3.788915 5.462181 4.555351 23 H 5.876570 3.162130 2.377893 3.920996 3.161959 11 12 13 14 15 11 H 0.000000 12 H 1.743032 0.000000 13 H 2.482732 2.571047 0.000000 14 H 4.234289 4.235033 4.977323 0.000000 15 C 2.840819 4.116273 3.075944 4.012510 0.000000 16 H 3.341303 4.401306 2.708993 4.604624 1.073537 17 C 3.349136 4.469268 4.011143 3.077663 1.331646 18 H 4.211862 5.069893 4.603383 2.710378 2.204357 19 O 3.360006 4.662799 4.788968 3.382753 2.238404 20 O 2.414133 4.059673 3.380791 4.790386 1.390150 21 C 2.796598 4.421025 4.470993 4.472689 2.242440 22 H 3.789007 5.462389 5.390066 5.391906 2.982459 23 H 2.377687 3.921313 4.539161 4.540595 2.994277 16 17 18 19 20 16 H 0.000000 17 C 2.204336 0.000000 18 H 2.783515 1.073541 0.000000 19 O 3.293815 1.390150 2.101324 0.000000 20 O 2.101306 2.238422 3.293859 2.311407 0.000000 21 C 3.241150 2.242452 3.241190 1.428979 1.428976 22 H 3.892882 2.982475 3.893007 2.076367 2.076369 23 H 3.953385 2.994280 3.953336 2.074254 2.074252 21 22 23 21 C 0.000000 22 H 1.099667 0.000000 23 H 1.097888 1.801554 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): 1.8441862 0.9535896 0.8984373 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 640.6080246929 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000110 0.000000 0.000103 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.507510094 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.12D-01 1.42D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.51D-02 5.61D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 2.19D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-07 5.54D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.00D-10 1.44D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.42D-13 4.39D-08. 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 0.001442016 -0.000534071 -0.000038913 2 6 0.009478477 -0.001808299 0.004792865 3 6 0.009494699 0.001811805 0.004806686 4 6 0.001444635 0.000531088 -0.000034451 5 1 0.000091570 -0.000021079 -0.000036700 6 1 0.000091917 0.000020927 -0.000036262 7 6 0.001869903 -0.000067522 0.000436034 8 1 0.000051422 0.000066007 -0.000629859 9 1 -0.000470353 -0.000013613 0.000423408 10 6 0.001872279 0.000070661 0.000443174 11 1 0.000051126 -0.000064419 -0.000630122 12 1 -0.000470772 0.000012107 0.000425281 13 1 0.001181468 0.000194725 0.000641239 14 1 0.001179589 -0.000194340 0.000640162 15 6 -0.009596522 -0.000224656 -0.006788690 16 1 -0.000321388 -0.000012977 -0.000081273 17 6 -0.009590199 0.000230560 -0.006782091 18 1 -0.000322088 0.000012806 -0.000081892 19 8 -0.002013428 -0.000183162 0.001484902 20 8 -0.002020529 0.000175005 0.001474703 21 6 -0.002805362 -0.000001619 -0.000191097 22 1 -0.000197195 -0.000000142 -0.000240427 23 1 -0.000441264 0.000000209 0.000003323 ------------------------------------------------------------------- Cartesian Forces: Max 0.009596522 RMS 0.002816411 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 = 0.000000405 at pt 33 Maximum DWI gradient std dev = 0.004197656 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 = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 2.89851 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.151149 -0.726219 -0.703019 2 6 0 1.412962 -1.412420 0.189255 3 6 0 1.411498 1.412435 0.191589 4 6 0 2.150375 0.728522 -0.701859 5 1 0 2.635415 -1.244525 -1.528229 6 1 0 2.633953 1.248667 -1.526315 7 6 0 0.833293 -0.781813 1.432395 8 1 0 -0.171083 -1.182275 1.606521 9 1 0 1.435927 -1.140639 2.279561 10 6 0 0.832941 0.779116 1.433877 11 1 0 -0.171489 1.178763 1.609518 12 1 0 1.436051 1.136607 2.281273 13 1 0 1.304408 2.492692 0.104634 14 1 0 1.307093 -2.492650 0.100472 15 6 0 -0.920992 0.666143 -1.085618 16 1 0 -0.433023 1.393828 -1.706260 17 6 0 -0.920785 -0.664388 -1.086874 18 1 0 -0.432373 -1.390773 -1.708699 19 8 0 -1.818766 -1.156040 -0.146012 20 8 0 -1.819080 1.155768 -0.143804 21 6 0 -2.420807 -0.000776 0.441644 22 1 0 -3.501312 -0.000731 0.236150 23 1 0 -2.241886 -0.001786 1.524676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346085 0.000000 3 C 2.433362 2.824856 0.000000 4 C 1.454741 2.433412 1.346079 0.000000 5 H 1.088176 2.114789 3.393403 2.193414 0.000000 6 H 2.193420 3.393433 2.114808 1.088175 2.493194 7 C 2.509946 1.509661 2.586242 2.927603 3.496718 8 H 3.306770 2.137945 3.352479 3.790638 4.207964 9 H 3.095007 2.108025 3.298244 3.590692 3.993598 10 C 2.927461 2.586181 1.509669 2.509893 4.014736 11 H 3.790967 3.352888 2.137983 3.306998 4.857622 12 H 3.589914 3.297667 2.107952 3.094490 4.649792 13 H 3.425005 3.907536 1.089029 2.116220 4.290059 14 H 2.116201 1.089030 3.907543 3.425026 2.444365 15 C 3.394570 3.375362 2.762014 3.095878 4.061353 16 H 3.489847 3.856898 2.646589 2.850509 4.050668 17 C 3.096441 2.763048 3.374493 3.394180 3.630140 18 H 2.850896 2.647255 3.856025 3.489373 3.076570 19 O 4.031777 3.259171 4.140730 4.428840 4.664555 20 O 4.429143 4.141571 3.258067 4.031196 5.246005 21 C 4.768575 4.093192 4.092219 4.768143 5.567108 22 H 5.775698 5.113233 5.112213 5.775226 6.505342 23 H 4.978572 4.138979 4.138158 4.978230 5.886654 6 7 8 9 10 6 H 0.000000 7 C 4.014871 0.000000 8 H 4.857198 1.095199 0.000000 9 H 4.650671 1.099824 1.742756 0.000000 10 C 3.496693 1.560929 2.210186 2.182712 0.000000 11 H 4.208187 2.210163 2.361040 2.900409 1.095193 12 H 3.993151 2.182715 2.900928 2.277247 1.099828 13 H 2.444439 3.564728 4.235342 4.236591 2.219350 14 H 4.290040 2.219339 2.484003 2.567676 3.564721 15 C 3.629213 3.393300 3.350615 4.488202 3.071954 16 H 3.075677 4.023447 4.204692 5.079692 3.441075 17 C 4.060671 3.072018 2.843349 4.136882 3.393146 18 H 4.049971 3.440816 3.332030 4.411273 4.023085 19 O 5.245432 3.108831 2.405601 4.059146 3.643134 20 O 4.663633 3.643310 3.353502 4.662752 3.108723 21 C 5.566379 3.490097 2.795377 4.421722 3.489934 22 H 6.504518 4.563978 3.790038 5.463630 4.563821 23 H 5.886084 3.173907 2.385052 3.923410 3.173738 11 12 13 14 15 11 H 0.000000 12 H 1.742761 0.000000 13 H 2.483819 2.567889 0.000000 14 H 4.235882 4.236039 4.985344 0.000000 15 C 2.843993 4.136779 3.115347 4.043407 0.000000 16 H 3.333023 4.411351 2.739618 4.625688 1.073703 17 C 3.350997 4.488059 4.042070 3.117014 1.330531 18 H 4.204895 5.079225 4.624487 2.740981 2.204060 19 O 3.353612 4.662808 4.809395 3.408559 2.238125 20 O 2.406081 4.059217 3.406650 4.810777 1.390434 21 C 2.795475 4.421904 4.495352 4.497007 2.242043 22 H 3.790128 5.463847 5.415662 5.417456 2.974868 23 H 2.384835 3.923722 4.562362 4.563771 3.000754 16 17 18 19 20 16 H 0.000000 17 C 2.204043 0.000000 18 H 2.784602 1.073707 0.000000 19 O 3.294918 1.390436 2.102183 0.000000 20 O 2.102165 2.238142 3.294954 2.311809 0.000000 21 C 3.241867 2.242056 3.241903 1.429135 1.429133 22 H 3.890007 2.974887 3.890120 2.076475 2.076477 23 H 3.957105 3.000757 3.957061 2.074255 2.074252 21 22 23 21 C 0.000000 22 H 1.099872 0.000000 23 H 1.097712 1.801792 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): 1.8383405 0.9472420 0.8933577 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 639.5404116145 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000101 0.000000 0.000074 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.509331994 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.11D-01 1.43D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.51D-02 5.52D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 2.20D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-07 5.55D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-10 1.39D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.34D-13 4.33D-08. 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 0.001439668 -0.000435682 -0.000026271 2 6 0.008836484 -0.001522077 0.004463715 3 6 0.008850947 0.001524877 0.004475828 4 6 0.001442417 0.000433077 -0.000022065 5 1 0.000119847 -0.000020342 -0.000014986 6 1 0.000120244 0.000020234 -0.000014525 7 6 0.001967899 -0.000053473 0.000525691 8 1 0.000074532 0.000069223 -0.000584623 9 1 -0.000427701 -0.000019153 0.000391073 10 6 0.001970130 0.000056354 0.000532131 11 1 0.000074271 -0.000067698 -0.000584873 12 1 -0.000428066 0.000017805 0.000392751 13 1 0.001144427 0.000163899 0.000625141 14 1 0.001142616 -0.000163566 0.000624130 15 6 -0.009083692 -0.000150507 -0.006272276 16 1 -0.000395442 -0.000014845 -0.000169215 17 6 -0.009078944 0.000155807 -0.006266974 18 1 -0.000396106 0.000014834 -0.000169734 19 8 -0.001939631 -0.000096983 0.001356797 20 8 -0.001946516 0.000089545 0.001347464 21 6 -0.002838622 -0.000001414 -0.000335978 22 1 -0.000195893 -0.000000100 -0.000263592 23 1 -0.000452868 0.000000187 -0.000009609 ------------------------------------------------------------------- Cartesian Forces: Max 0.009083692 RMS 0.002644150 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 = 0.000000273 at pt 33 Maximum DWI gradient std dev = 0.003864496 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 3.16202 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.153725 -0.726933 -0.703056 2 6 0 1.428199 -1.414884 0.196935 3 6 0 1.426760 1.414904 0.199289 4 6 0 2.152957 0.729232 -0.701889 5 1 0 2.638132 -1.244969 -1.528334 6 1 0 2.636678 1.249108 -1.526411 7 6 0 0.836887 -0.781825 1.433334 8 1 0 -0.170135 -1.181064 1.594798 9 1 0 1.427960 -1.141430 2.288308 10 6 0 0.836539 0.779132 1.434826 11 1 0 -0.170547 1.177584 1.597791 12 1 0 1.428079 1.137370 2.290056 13 1 0 1.328118 2.496400 0.117591 14 1 0 1.330767 -2.496351 0.113409 15 6 0 -0.936757 0.665719 -1.096387 16 1 0 -0.441678 1.394106 -1.710889 17 6 0 -0.936542 -0.663955 -1.097635 18 1 0 -0.441044 -1.391049 -1.713338 19 8 0 -1.821339 -1.156151 -0.144244 20 8 0 -1.821662 1.155870 -0.142048 21 6 0 -2.425885 -0.000779 0.440898 22 1 0 -3.505630 -0.000733 0.230316 23 1 0 -2.251610 -0.001783 1.524486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345232 0.000000 3 C 2.435195 2.829789 0.000000 4 C 1.456166 2.435239 1.345225 0.000000 5 H 1.088161 2.114087 3.395148 2.194510 0.000000 6 H 2.194515 3.395172 2.114104 1.088161 2.494078 7 C 2.510227 1.509667 2.587747 2.928227 3.497208 8 H 3.299499 2.136203 3.352099 3.784278 4.200524 9 H 3.105930 2.109175 3.301339 3.600872 4.005246 10 C 2.928097 2.587690 1.509675 2.510179 4.015351 11 H 3.784617 3.352502 2.136239 3.299730 4.850783 12 H 3.600127 3.300781 2.109107 3.105441 4.660458 13 H 3.427093 3.913368 1.089054 2.115369 4.292207 14 H 2.115352 1.089055 3.913375 3.427111 2.443457 15 C 3.412516 3.405086 2.797546 3.115444 4.076412 16 H 3.500094 3.876424 2.672129 2.862214 4.059959 17 C 3.115993 2.798537 3.404242 3.412124 3.647105 18 H 2.862611 2.672785 3.875590 3.499637 3.088185 19 O 4.037033 3.277628 4.156740 4.434035 4.670168 20 O 4.434341 4.157557 3.276561 4.036463 5.251245 21 C 4.775852 4.112563 4.111618 4.775424 5.574061 22 H 5.781596 5.132602 5.131613 5.781129 6.510513 23 H 4.989466 4.159356 4.158552 4.989122 5.897016 6 7 8 9 10 6 H 0.000000 7 C 4.015474 0.000000 8 H 4.850349 1.095243 0.000000 9 H 4.661304 1.099847 1.742538 0.000000 10 C 3.497186 1.560958 2.209379 2.183293 0.000000 11 H 4.200746 2.209356 2.358650 2.899976 1.095237 12 H 4.004825 2.183298 2.900485 2.278800 1.099851 13 H 2.443524 3.566405 4.236820 4.237426 2.219407 14 H 4.292188 2.219396 2.485397 2.564263 3.566398 15 C 3.646190 3.411845 3.352729 4.507087 3.092650 16 H 3.087286 4.031817 4.199143 5.090980 3.450733 17 C 4.075729 3.092693 2.846748 4.157339 3.411697 18 H 4.059278 3.450479 3.325845 4.423647 4.031481 19 O 5.250674 3.113686 2.398199 4.058999 3.647342 20 O 4.669256 3.647516 3.347452 4.663074 3.113599 21 C 5.573336 3.498664 2.795168 4.423362 3.498509 22 H 6.509696 4.573272 3.792165 5.465971 4.573125 23 H 5.896446 3.186784 2.393363 3.927017 3.186618 11 12 13 14 15 11 H 0.000000 12 H 1.742542 0.000000 13 H 2.485209 2.564480 0.000000 14 H 4.237349 4.236885 4.992753 0.000000 15 C 2.847399 4.157271 3.155122 4.074795 0.000000 16 H 3.326824 4.423740 2.773188 4.648148 1.073901 17 C 3.353108 4.506957 4.073488 3.156737 1.329675 18 H 4.199359 5.090548 4.646987 2.774528 2.203781 19 O 3.347554 4.663130 4.829986 3.434864 2.237917 20 O 2.398686 4.059100 3.433009 4.831333 1.390708 21 C 2.795262 4.423552 4.520284 4.521898 2.241644 22 H 3.792255 5.466196 5.441829 5.443575 2.967054 23 H 2.393137 3.927325 4.586363 4.587748 3.007221 16 17 18 19 20 16 H 0.000000 17 C 2.203767 0.000000 18 H 2.785156 1.073906 0.000000 19 O 3.295703 1.390710 2.102961 0.000000 20 O 2.102944 2.237933 3.295732 2.312022 0.000000 21 C 3.242371 2.241657 3.242403 1.429250 1.429247 22 H 3.886085 2.967074 3.886188 2.076566 2.076568 23 H 3.961315 3.007224 3.961277 2.074214 2.074211 21 22 23 21 C 0.000000 22 H 1.100088 0.000000 23 H 1.097514 1.802067 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): 1.8327062 0.9407820 0.8882232 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 638.4670627519 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.98D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000091 0.000000 0.000044 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.511044019 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-01 1.45D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.51D-02 5.44D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 2.21D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.66D-07 5.55D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-10 1.38D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D-13 4.46D-08. 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 0.001431275 -0.000354929 -0.000000424 2 6 0.008179413 -0.001258663 0.004123391 3 6 0.008192351 0.001260817 0.004133969 4 6 0.001434038 0.000352758 0.000003600 5 1 0.000138296 -0.000018815 0.000001415 6 1 0.000138734 0.000018725 0.000001885 7 6 0.002044920 -0.000041341 0.000599374 8 1 0.000096003 0.000070390 -0.000533455 9 1 -0.000379394 -0.000022575 0.000356432 10 6 0.002046946 0.000044010 0.000605036 11 1 0.000095801 -0.000068980 -0.000533666 12 1 -0.000379723 0.000021363 0.000357911 13 1 0.001089264 0.000132820 0.000597284 14 1 0.001087527 -0.000132611 0.000596346 15 6 -0.008546744 -0.000095931 -0.005751286 16 1 -0.000451685 -0.000014608 -0.000235960 17 6 -0.008543204 0.000100803 -0.005747154 18 1 -0.000452276 0.000014641 -0.000236427 19 8 -0.001857172 -0.000025426 0.001227540 20 8 -0.001863518 0.000018612 0.001218999 21 6 -0.002847869 -0.000001131 -0.000477787 22 1 -0.000192331 -0.000000074 -0.000284323 23 1 -0.000460653 0.000000146 -0.000022699 ------------------------------------------------------------------- Cartesian Forces: Max 0.008546744 RMS 0.002468063 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 = 0.000000169 at pt 28 Maximum DWI gradient std dev = 0.003708126 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 3.42553 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.156467 -0.727550 -0.703041 2 6 0 1.443243 -1.417041 0.204505 3 6 0 1.441827 1.417064 0.206879 4 6 0 2.155704 0.729845 -0.701867 5 1 0 2.641365 -1.245404 -1.528126 6 1 0 2.639922 1.249542 -1.526192 7 6 0 0.840868 -0.781818 1.434468 8 1 0 -0.168647 -1.179764 1.583439 9 1 0 1.420535 -1.142318 2.296860 10 6 0 0.840523 0.779130 1.435970 11 1 0 -0.169064 1.176314 1.586429 12 1 0 1.420649 1.138232 2.298642 13 1 0 1.352080 2.499758 0.130723 14 1 0 1.354691 -2.499704 0.126519 15 6 0 -0.952581 0.665398 -1.106941 16 1 0 -0.452151 1.394201 -1.716985 17 6 0 -0.952360 -0.663625 -1.108181 18 1 0 -0.451530 -1.391139 -1.719442 19 8 0 -1.823971 -1.156177 -0.142534 20 8 0 -1.824303 1.155886 -0.140349 21 6 0 -2.431318 -0.000781 0.439836 22 1 0 -3.510180 -0.000734 0.223621 23 1 0 -2.262160 -0.001780 1.524011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344517 0.000000 3 C 2.436808 2.834106 0.000000 4 C 1.457395 2.436848 1.344511 0.000000 5 H 1.088147 2.113520 3.396744 2.195491 0.000000 6 H 2.195495 3.396765 2.113535 1.088147 2.494947 7 C 2.510516 1.509693 2.589056 2.928796 3.497666 8 H 3.292209 2.134466 3.351427 3.777808 4.193126 9 H 3.116574 2.110435 3.304378 3.610793 4.016412 10 C 2.928679 2.589004 1.509700 2.510473 4.015923 11 H 3.778156 3.351826 2.134500 3.292443 4.843933 12 H 3.610079 3.303836 2.110372 3.116110 4.670762 13 H 3.428953 3.918554 1.089073 2.114618 4.294214 14 H 2.114602 1.089074 3.918561 3.428969 2.442672 15 C 3.430687 3.434591 2.832722 3.135230 4.092066 16 H 3.512092 3.897143 2.699801 2.876237 4.070998 17 C 3.135766 2.833672 3.433771 3.430293 3.664653 18 H 2.876642 2.700447 3.896347 3.511652 3.102232 19 O 4.042496 3.295933 4.172421 4.439340 4.676222 20 O 4.439649 4.173216 3.294903 4.041938 5.256834 21 C 4.783527 4.131997 4.131078 4.783102 5.581584 22 H 5.787733 5.151960 5.151001 5.787272 6.516083 23 H 5.001076 4.180199 4.179411 5.000732 5.908188 6 7 8 9 10 6 H 0.000000 7 C 4.016034 0.000000 8 H 4.843489 1.095296 0.000000 9 H 4.671576 1.099861 1.742375 0.000000 10 C 3.497646 1.560949 2.208492 2.183920 0.000000 11 H 4.193349 2.208469 2.356079 2.899584 1.095290 12 H 4.016014 2.183926 2.900083 2.280550 1.099865 13 H 2.442733 3.567889 4.238146 4.238107 2.219442 14 H 4.294195 2.219432 2.487050 2.560706 3.567882 15 C 3.663751 3.430692 3.355193 4.526077 3.113608 16 H 3.101329 4.042105 4.195052 5.104099 3.462722 17 C 4.091385 3.113632 2.850513 4.177808 3.430551 18 H 4.070334 3.462473 3.321705 4.438155 4.041794 19 O 5.256266 3.119046 2.391576 4.059268 3.651934 20 O 4.675322 3.652106 3.341841 4.663765 3.118979 21 C 5.580865 3.508064 2.795981 4.425880 3.507918 22 H 6.515274 4.583433 3.795400 5.469322 4.583296 23 H 5.907618 3.200821 2.402909 3.931966 3.200658 11 12 13 14 15 11 H 0.000000 12 H 1.742379 0.000000 13 H 2.486859 2.560924 0.000000 14 H 4.238664 4.237575 4.999465 0.000000 15 C 2.851171 4.177773 3.195020 4.106433 0.000000 16 H 3.322673 4.438261 2.809187 4.671796 1.074122 17 C 3.355570 4.525959 4.105158 3.196585 1.329024 18 H 4.195281 5.103702 4.670675 2.810502 2.203532 19 O 3.341937 4.663820 4.850550 3.461408 2.237753 20 O 2.392069 4.059397 3.459607 4.851861 1.390963 21 C 2.796072 4.426077 4.545586 4.547159 2.241200 22 H 3.795490 5.469555 5.468334 5.470032 2.958960 23 H 2.402675 3.932272 4.611038 4.612398 3.013640 16 17 18 19 20 16 H 0.000000 17 C 2.203520 0.000000 18 H 2.785341 1.074126 0.000000 19 O 3.296243 1.390967 2.103673 0.000000 20 O 2.103657 2.237768 3.296267 2.312065 0.000000 21 C 3.242677 2.241213 3.242706 1.429324 1.429322 22 H 3.881152 2.958981 3.881245 2.076637 2.076639 23 H 3.965973 3.013644 3.965940 2.074129 2.074127 21 22 23 21 C 0.000000 22 H 1.100315 0.000000 23 H 1.097292 1.802379 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): 1.8272984 0.9342190 0.8830318 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 637.3902039619 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000080 0.000000 0.000012 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.512643730 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-01 1.46D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.50D-02 5.34D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 2.22D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.65D-07 5.57D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.70D-10 1.37D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-13 4.57D-08. 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 0.001420194 -0.000289545 0.000035551 2 6 0.007525008 -0.001024758 0.003781405 3 6 0.007536527 0.001026363 0.003790637 4 6 0.001422988 0.000287726 0.000039347 5 1 0.000148509 -0.000016726 0.000013089 6 1 0.000148974 0.000016659 0.000013561 7 6 0.002102632 -0.000031675 0.000657602 8 1 0.000115011 0.000069923 -0.000479217 9 1 -0.000328042 -0.000024204 0.000321390 10 6 0.002104457 0.000034048 0.000662594 11 1 0.000114852 -0.000068618 -0.000479380 12 1 -0.000328322 0.000023128 0.000322684 13 1 0.001020481 0.000103596 0.000560331 14 1 0.001018834 -0.000103463 0.000559465 15 6 -0.008002792 -0.000056070 -0.005241796 16 1 -0.000490997 -0.000013164 -0.000282626 17 6 -0.008000281 0.000060438 -0.005238597 18 1 -0.000491524 0.000013267 -0.000283020 19 8 -0.001770829 0.000031989 0.001102252 20 8 -0.001776573 -0.000038108 0.001094577 21 6 -0.002837032 -0.000000895 -0.000611844 22 1 -0.000186848 -0.000000033 -0.000302485 23 1 -0.000465227 0.000000122 -0.000035519 ------------------------------------------------------------------- Cartesian Forces: Max 0.008002792 RMS 0.002293395 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 = 0.000000095 at pt 27 Maximum DWI gradient std dev = 0.003668922 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 3.68904 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.159393 -0.728084 -0.702948 2 6 0 1.458080 -1.418909 0.211949 3 6 0 1.456686 1.418936 0.214340 4 6 0 2.158636 0.730376 -0.701766 5 1 0 2.645014 -1.245819 -1.527665 6 1 0 2.643583 1.249956 -1.525719 7 6 0 0.845252 -0.781796 1.435796 8 1 0 -0.166587 -1.178388 1.572550 9 1 0 1.413772 -1.143275 2.305176 10 6 0 0.844911 0.779112 1.437307 11 1 0 -0.167010 1.174969 1.575538 12 1 0 1.413882 1.139164 2.306991 13 1 0 1.376048 2.502745 0.143862 14 1 0 1.378621 -2.502685 0.139636 15 6 0 -0.968470 0.665159 -1.117272 16 1 0 -0.464273 1.394176 -1.724359 17 6 0 -0.968245 -0.663378 -1.118507 18 1 0 -0.463666 -1.391109 -1.726825 19 8 0 -1.826668 -1.156125 -0.140882 20 8 0 -1.827008 1.155825 -0.138708 21 6 0 -2.437120 -0.000782 0.438431 22 1 0 -3.514960 -0.000734 0.216003 23 1 0 -2.273581 -0.001777 1.523220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343918 0.000000 3 C 2.438219 2.837847 0.000000 4 C 1.458460 2.438253 1.343912 0.000000 5 H 1.088134 2.113061 3.398180 2.196365 0.000000 6 H 2.196369 3.398198 2.113074 1.088134 2.495777 7 C 2.510792 1.509726 2.590179 2.929302 3.498080 8 H 3.284943 2.132752 3.350499 3.771280 4.185807 9 H 3.126843 2.111762 3.307320 3.620372 4.027051 10 C 2.929197 2.590131 1.509732 2.510753 4.016439 11 H 3.771639 3.350895 2.132785 3.285180 4.837103 12 H 3.619687 3.306795 2.111704 3.126401 4.680642 13 H 3.430593 3.923103 1.089087 2.113959 4.296045 14 H 2.113944 1.089088 3.923109 3.430607 2.441998 15 C 3.449104 3.463858 2.867534 3.155264 4.108227 16 H 3.525747 3.918952 2.729332 2.892400 4.083617 17 C 3.155788 2.868448 3.463063 3.448711 3.682701 18 H 2.892813 2.729968 3.918192 3.525325 3.118439 19 O 4.048187 3.314078 4.187784 4.444786 4.682643 20 O 4.445095 4.188558 3.313082 4.047641 5.262706 21 C 4.791623 4.151501 4.150607 4.791202 5.589610 22 H 5.794117 5.171302 5.170370 5.793661 6.521954 23 H 5.013442 4.201546 4.200772 5.013098 5.920145 6 7 8 9 10 6 H 0.000000 7 C 4.016538 0.000000 8 H 4.836650 1.095356 0.000000 9 H 4.681426 1.099866 1.742271 0.000000 10 C 3.498062 1.560909 2.207539 2.184576 0.000000 11 H 4.186030 2.207516 2.353359 2.899223 1.095351 12 H 4.026674 2.184584 2.899713 2.282440 1.099870 13 H 2.442053 3.569180 4.239294 4.238651 2.219463 14 H 4.296027 2.219453 2.488910 2.557107 3.569173 15 C 3.681812 3.449844 3.358099 4.545180 3.134838 16 H 3.117535 4.054169 4.192412 5.118874 3.476838 17 C 4.107550 3.134845 2.854764 4.198323 3.449710 18 H 4.082972 3.476593 3.319546 4.454574 4.053883 19 O 5.262142 3.124930 2.385836 4.060026 3.656933 20 O 4.681756 3.657104 3.336758 4.664878 3.124882 21 C 5.588897 3.518335 2.797910 4.429379 3.518198 22 H 6.521155 4.594496 3.799827 5.473796 4.594368 23 H 5.919574 3.216083 2.413766 3.938406 3.215923 11 12 13 14 15 11 H 0.000000 12 H 1.742276 0.000000 13 H 2.488718 2.557325 0.000000 14 H 4.239803 4.238128 5.005432 0.000000 15 C 2.855429 4.198316 3.234802 4.138102 0.000000 16 H 3.320503 4.454692 2.847096 4.696410 1.074354 17 C 3.358478 4.545076 4.136860 3.236318 1.328537 18 H 4.192656 5.118510 4.695329 2.848386 2.203320 19 O 3.336849 4.664932 4.870913 3.487949 2.237614 20 O 2.386336 4.060183 3.486202 4.872189 1.391197 21 C 2.798000 4.429584 4.571068 4.572601 2.240675 22 H 3.799919 5.474037 5.494958 5.496610 2.950533 23 H 2.413526 3.938709 4.636275 4.637609 3.019986 16 17 18 19 20 16 H 0.000000 17 C 2.203310 0.000000 18 H 2.785287 1.074358 0.000000 19 O 3.296598 1.391201 2.104331 0.000000 20 O 2.104316 2.237628 3.296618 2.311952 0.000000 21 C 3.242791 2.240688 3.242817 1.429361 1.429359 22 H 3.875238 2.950554 3.875322 2.076686 2.076688 23 H 3.971027 3.019990 3.970999 2.074002 2.074000 21 22 23 21 C 0.000000 22 H 1.100551 0.000000 23 H 1.097048 1.802731 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): 1.8221264 0.9275605 0.8777795 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 636.3112190207 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.93D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000067 0.000000 -0.000020 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.514131579 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-01 1.48D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.50D-02 5.25D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 2.23D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.64D-07 5.58D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.61D-10 1.40D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.25D-13 4.66D-08. 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 0.001408579 -0.000236888 0.000078453 2 6 0.006885814 -0.000822901 0.003444002 3 6 0.006896005 0.000824048 0.003452024 4 6 0.001411363 0.000235385 0.000082029 5 1 0.000152308 -0.000014314 0.000020867 6 1 0.000152790 0.000014267 0.000021334 7 6 0.002142192 -0.000024680 0.000701668 8 1 0.000131065 0.000068220 -0.000424142 9 1 -0.000275915 -0.000024518 0.000287376 10 6 0.002143865 0.000026741 0.000706077 11 1 0.000130950 -0.000067019 -0.000424256 12 1 -0.000276135 0.000023562 0.000288498 13 1 0.000942546 0.000077633 0.000517007 14 1 0.000941000 -0.000077569 0.000516211 15 6 -0.007463751 -0.000026810 -0.004753920 16 1 -0.000515057 -0.000011240 -0.000311531 17 6 -0.007462048 0.000030680 -0.004751512 18 1 -0.000515517 0.000011389 -0.000311857 19 8 -0.001684333 0.000077022 0.000984375 20 8 -0.001689396 -0.000082457 0.000977560 21 6 -0.002809584 -0.000000662 -0.000734581 22 1 -0.000179671 0.000000009 -0.000317892 23 1 -0.000467070 0.000000102 -0.000047793 ------------------------------------------------------------------- Cartesian Forces: Max 0.007463751 RMS 0.002123643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 25 Maximum DWI gradient std dev = 0.003689488 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 3.95255 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.162529 -0.728550 -0.702750 2 6 0 1.472694 -1.420513 0.219247 3 6 0 1.471321 1.420542 0.221654 4 6 0 2.161778 0.730838 -0.701560 5 1 0 2.648994 -1.246203 -1.527004 6 1 0 2.647576 1.250339 -1.525046 7 6 0 0.850056 -0.781763 1.437317 8 1 0 -0.163935 -1.176951 1.562227 9 1 0 1.407781 -1.144279 2.313230 10 6 0 0.849718 0.779084 1.438837 11 1 0 -0.164362 1.173561 1.565214 12 1 0 1.407888 1.140143 2.315075 13 1 0 1.399794 2.505353 0.156852 14 1 0 1.402329 -2.505289 0.152605 15 6 0 -0.984429 0.664986 -1.127377 16 1 0 -0.477873 1.394083 -1.732822 17 6 0 -0.984201 -0.663197 -1.128607 18 1 0 -0.477279 -1.391010 -1.735295 19 8 0 -1.829435 -1.156002 -0.139287 20 8 0 -1.829783 1.155693 -0.137124 21 6 0 -2.443305 -0.000783 0.436657 22 1 0 -3.519963 -0.000733 0.207400 23 1 0 -2.285923 -0.001775 1.522088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343414 0.000000 3 C 2.439444 2.841057 0.000000 4 C 1.459389 2.439474 1.343408 0.000000 5 H 1.088122 2.112690 3.399449 2.197142 0.000000 6 H 2.197145 3.399464 2.112701 1.088122 2.496544 7 C 2.511036 1.509760 2.591130 2.929739 3.498441 8 H 3.277746 2.131074 3.349354 3.764749 4.178603 9 H 3.136656 2.113123 3.310141 3.629537 4.037128 10 C 2.929646 2.591086 1.509766 2.511002 4.016889 11 H 3.765117 3.349746 2.131106 3.277986 4.830326 12 H 3.628878 3.309631 2.113068 3.136234 4.690049 13 H 3.432026 3.927038 1.089096 2.113384 4.297679 14 H 2.113371 1.089097 3.927045 3.432038 2.441426 15 C 3.467794 3.492872 2.901975 3.175575 4.124817 16 H 3.540952 3.941730 2.760441 2.910524 4.097654 17 C 3.176088 2.902856 3.492100 3.467403 3.701179 18 H 2.910942 2.761068 3.941004 3.540546 3.136548 19 O 4.054131 3.332052 4.202838 4.450404 4.689373 20 O 4.450714 4.203593 3.331089 4.053596 5.268806 21 C 4.800166 4.171085 4.170214 4.799749 5.598084 22 H 5.800759 5.190620 5.189715 5.800309 6.528046 23 H 5.026612 4.223437 4.222677 5.026269 5.932873 6 7 8 9 10 6 H 0.000000 7 C 4.016978 0.000000 8 H 4.829864 1.095424 0.000000 9 H 4.690805 1.099863 1.742230 0.000000 10 C 3.498425 1.560848 2.206534 2.185251 0.000000 11 H 4.178827 2.206511 2.350514 2.898886 1.095419 12 H 4.036768 2.185259 2.899367 2.284422 1.099868 13 H 2.441475 3.570285 4.240246 4.239085 2.219476 14 H 4.297662 2.219467 2.490924 2.553562 3.570277 15 C 3.700303 3.469304 3.361534 4.564415 3.156354 16 H 3.135644 4.067859 4.191195 5.135125 3.492870 17 C 4.124147 3.156346 2.859610 4.218917 3.469179 18 H 4.097029 3.492630 3.319286 4.472682 4.067597 19 O 5.268247 3.131358 2.381067 4.061348 3.662362 20 O 4.688499 3.662531 3.332277 4.666468 3.131328 21 C 5.597379 3.529514 2.801036 4.433957 3.529385 22 H 6.527257 4.606492 3.805518 5.479496 4.606372 23 H 5.932304 3.232635 2.426001 3.946476 3.232479 11 12 13 14 15 11 H 0.000000 12 H 1.742234 0.000000 13 H 2.490730 2.553779 0.000000 14 H 4.240746 4.238571 5.010644 0.000000 15 C 2.860281 4.218937 3.274250 4.169606 0.000000 16 H 3.320235 4.472812 2.886420 4.721768 1.074590 17 C 3.361917 4.564326 4.168398 3.275719 1.328183 18 H 4.191456 5.134791 4.720727 2.887683 2.203153 19 O 3.332365 4.666523 4.890924 3.514267 2.237488 20 O 2.381575 4.061531 3.512573 4.892165 1.391408 21 C 2.801126 4.434169 4.596565 4.598058 2.240038 22 H 3.805612 5.479745 5.521506 5.523112 2.941725 23 H 2.425757 3.946777 4.661981 4.663290 3.026239 16 17 18 19 20 16 H 0.000000 17 C 2.203144 0.000000 18 H 2.785093 1.074594 0.000000 19 O 3.296817 1.391413 2.104946 0.000000 20 O 2.104932 2.237500 3.296834 2.311697 0.000000 21 C 3.242716 2.240050 3.242740 1.429363 1.429361 22 H 3.868370 2.941744 3.868444 2.076710 2.076711 23 H 3.976418 3.026242 3.976394 2.073834 2.073833 21 22 23 21 C 0.000000 22 H 1.100796 0.000000 23 H 1.096782 1.803125 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): 1.8171953 0.9208129 0.8724609 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 635.2308495452 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.90D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000054 0.000000 -0.000051 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.515510091 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-01 1.49D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.50D-02 5.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 2.24D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.63D-07 5.61D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.52D-10 1.42D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-13 4.73D-08. 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 0.001397487 -0.000194429 0.000124949 2 6 0.006270221 -0.000652358 0.003115771 3 6 0.006279191 0.000653147 0.003122709 4 6 0.001400209 0.000193205 0.000128293 5 1 0.000151504 -0.000011799 0.000025627 6 1 0.000151993 0.000011768 0.000026083 7 6 0.002164429 -0.000020105 0.000732931 8 1 0.000143905 0.000065519 -0.000369675 9 1 -0.000224783 -0.000023956 0.000255293 10 6 0.002166015 0.000021861 0.000736832 11 1 0.000143836 -0.000064420 -0.000369746 12 1 -0.000224932 0.000023107 0.000256259 13 1 0.000859572 0.000055654 0.000469861 14 1 0.000858137 -0.000055650 0.000469135 15 6 -0.006937319 -0.000004897 -0.004293500 16 1 -0.000525971 -0.000009341 -0.000325517 17 6 -0.006936221 0.000008277 -0.004291760 18 1 -0.000526366 0.000009514 -0.000325783 19 8 -0.001600355 0.000111939 0.000875628 20 8 -0.001604691 -0.000116735 0.000869653 21 6 -0.002768383 -0.000000439 -0.000843353 22 1 -0.000171013 0.000000051 -0.000330346 23 1 -0.000466467 0.000000086 -0.000059342 ------------------------------------------------------------------- Cartesian Forces: Max 0.006937319 RMS 0.001960985 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 = 0.000000011 at pt 75 Maximum DWI gradient std dev = 0.003728014 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 4.21606 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.165899 -0.728958 -0.702425 2 6 0 1.487066 -1.421877 0.226376 3 6 0 1.485714 1.421907 0.228800 4 6 0 2.165154 0.731243 -0.701228 5 1 0 2.653240 -1.246548 -1.526188 6 1 0 2.651836 1.250683 -1.524217 7 6 0 0.855293 -0.781724 1.439031 8 1 0 -0.160677 -1.175464 1.552562 9 1 0 1.402661 -1.145309 2.321002 10 6 0 0.854959 0.779049 1.440560 11 1 0 -0.161107 1.172104 1.555549 12 1 0 1.402767 1.141150 2.322874 13 1 0 1.423114 2.507591 0.169553 14 1 0 1.425612 -2.507525 0.165285 15 6 0 -1.000461 0.664867 -1.137251 16 1 0 -0.492782 1.393957 -1.742182 17 6 0 -1.000231 -0.663071 -1.138477 18 1 0 -0.492199 -1.390877 -1.744662 19 8 0 -1.832282 -1.155813 -0.137747 20 8 0 -1.832638 1.155496 -0.135594 21 6 0 -2.449887 -0.000784 0.434494 22 1 0 -3.525184 -0.000731 0.197759 23 1 0 -2.299235 -0.001773 1.520590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342990 0.000000 3 C 2.440502 2.843786 0.000000 4 C 1.460202 2.440529 1.342985 0.000000 5 H 1.088112 2.112388 3.400552 2.197827 0.000000 6 H 2.197830 3.400565 2.112398 1.088112 2.497232 7 C 2.511236 1.509790 2.591927 2.930106 3.498743 8 H 3.270671 2.129447 3.348028 3.758270 4.171557 9 H 3.145948 2.114491 3.312825 3.638230 4.046612 10 C 2.930023 2.591887 1.509795 2.511205 4.017269 11 H 3.758648 3.348419 2.129479 3.270916 4.823642 12 H 3.637596 3.312328 2.114439 3.145545 4.698943 13 H 3.433267 3.930400 1.089100 2.112888 4.299105 14 H 2.112876 1.089101 3.930405 3.433277 2.440946 15 C 3.486783 3.521615 2.936029 3.196192 4.141777 16 H 3.557590 3.965343 2.792847 2.930427 4.112952 17 C 3.196695 2.936879 3.520866 3.486397 3.720029 18 H 2.930850 2.793465 3.964650 3.557201 3.156320 19 O 4.060360 3.349843 4.217594 4.456231 4.696373 20 O 4.456541 4.218330 3.348912 4.059836 5.275099 21 C 4.809189 4.190754 4.189906 4.808777 5.606970 22 H 5.807673 5.209907 5.209027 5.807230 6.534293 23 H 5.040636 4.245911 4.245165 5.040294 5.946372 6 7 8 9 10 6 H 0.000000 7 C 4.017348 0.000000 8 H 4.823172 1.095498 0.000000 9 H 4.699673 1.099854 1.742250 0.000000 10 C 3.498729 1.560775 2.205490 2.185935 0.000000 11 H 4.171783 2.205468 2.347570 2.898567 1.095493 12 H 4.046267 2.185944 2.899041 2.286459 1.099858 13 H 2.440989 3.571218 4.240991 4.239438 2.219486 14 H 4.299090 2.219478 2.493037 2.550152 3.571210 15 C 3.719166 3.489080 3.365584 4.583803 3.178165 16 H 3.155417 4.083016 4.191367 5.152673 3.510608 17 C 4.141116 3.178143 2.865151 4.239627 3.488964 18 H 4.112347 3.510371 3.320843 4.492263 4.082776 19 O 5.274546 3.138349 2.377351 4.063301 3.668244 20 O 4.695512 3.668411 3.328468 4.668589 3.138336 21 C 5.606273 3.541634 2.805429 4.439704 3.541513 22 H 6.533515 4.619447 3.812532 5.486518 4.619337 23 H 5.945805 3.250542 2.439673 3.956308 3.250389 11 12 13 14 15 11 H 0.000000 12 H 1.742254 0.000000 13 H 2.492843 2.550367 0.000000 14 H 4.241483 4.238931 5.015119 0.000000 15 C 2.865829 4.239672 3.313168 4.200774 0.000000 16 H 3.321785 4.492405 2.926700 4.747655 1.074826 17 C 3.365972 4.583728 4.199600 3.314592 1.327939 18 H 4.191645 5.152370 4.746652 2.927934 2.203035 19 O 3.328555 4.668645 4.910455 3.540173 2.237367 20 O 2.377868 4.063511 3.538531 4.911663 1.391600 21 C 2.805520 4.439925 4.621935 4.623387 2.239266 22 H 3.812631 5.486776 5.547805 5.549365 2.932491 23 H 2.439427 3.956609 4.688080 4.689363 3.032383 16 17 18 19 20 16 H 0.000000 17 C 2.203027 0.000000 18 H 2.784835 1.074830 0.000000 19 O 3.296938 1.391605 2.105530 0.000000 20 O 2.105517 2.237378 3.296952 2.311310 0.000000 21 C 3.242450 2.239278 3.242472 1.429331 1.429329 22 H 3.860568 2.932509 3.860635 2.076703 2.076704 23 H 3.982087 3.032386 3.982068 2.073629 2.073628 21 22 23 21 C 0.000000 22 H 1.101049 0.000000 23 H 1.096495 1.803562 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): 1.8125081 0.9139816 0.8670704 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 634.1494174573 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.88D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000040 0.000000 -0.000082 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.516783221 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-01 1.51D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.49D-02 5.06D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 2.26D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.62D-07 5.64D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.43D-10 1.44D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-13 4.77D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001387138 -0.000159656 0.000171751 2 6 0.005683832 -0.000510564 0.002800177 3 6 0.005691698 0.000511105 0.002806167 4 6 0.001389797 0.000158634 0.000174782 5 1 0.000147643 -0.000009369 0.000028298 6 1 0.000148123 0.000009360 0.000028732 7 6 0.002169852 -0.000017193 0.000752758 8 1 0.000153470 0.000061924 -0.000316724 9 1 -0.000175836 -0.000022825 0.000225655 10 6 0.002171417 0.000018630 0.000756259 11 1 0.000153432 -0.000060903 -0.000316754 12 1 -0.000175907 0.000022084 0.000226487 13 1 0.000775052 0.000037928 0.000421164 14 1 0.000773742 -0.000037932 0.000420507 15 6 -0.006428213 0.000011649 -0.003863413 16 1 -0.000525961 -0.000007725 -0.000327527 17 6 -0.006427624 -0.000008854 -0.003862131 18 1 -0.000526327 0.000007963 -0.000327717 19 8 -0.001520805 0.000138971 0.000776335 20 8 -0.001524487 -0.000143118 0.000771268 21 6 -0.002715456 -0.000000297 -0.000936433 22 1 -0.000161064 0.000000104 -0.000339616 23 1 -0.000463513 0.000000086 -0.000070027 ------------------------------------------------------------------- Cartesian Forces: Max 0.006428213 RMS 0.001806682 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 = 0.000000037 at pt 71 Maximum DWI gradient std dev = 0.003751856 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 4.47957 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.169532 -0.729316 -0.701954 2 6 0 1.501176 -1.423026 0.233315 3 6 0 1.499842 1.423057 0.235753 4 6 0 2.168794 0.731599 -0.700750 5 1 0 2.657709 -1.246848 -1.525246 6 1 0 2.656319 1.250983 -1.523261 7 6 0 0.860973 -0.781684 1.440939 8 1 0 -0.156805 -1.173945 1.543649 9 1 0 1.398505 -1.146348 2.328476 10 6 0 0.860644 0.779012 1.442476 11 1 0 -0.157236 1.170614 1.546637 12 1 0 1.398612 1.142166 2.330374 13 1 0 1.445836 2.509480 0.181841 14 1 0 1.448295 -2.509412 0.177552 15 6 0 -1.016561 0.664794 -1.146890 16 1 0 -0.508836 1.393825 -1.752262 17 6 0 -1.016330 -0.662991 -1.148113 18 1 0 -0.508264 -1.390739 -1.754748 19 8 0 -1.835222 -1.155561 -0.136261 20 8 0 -1.835584 1.155236 -0.134117 21 6 0 -2.456878 -0.000785 0.431925 22 1 0 -3.530615 -0.000727 0.187036 23 1 0 -2.313556 -0.001771 1.518704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342632 0.000000 3 C 2.441411 2.846084 0.000000 4 C 1.460915 2.441433 1.342627 0.000000 5 H 1.088102 2.112142 3.401494 2.198428 0.000000 6 H 2.198430 3.401506 2.112150 1.088102 2.497832 7 C 2.511386 1.509813 2.592587 2.930401 3.498984 8 H 3.263781 2.127890 3.346564 3.751910 4.164723 9 H 3.154664 2.115844 3.315359 3.646401 4.055474 10 C 2.930328 2.592551 1.509818 2.511358 4.017577 11 H 3.752298 3.346955 2.127922 3.264030 4.817105 12 H 3.645789 3.314873 2.115795 3.154276 4.707284 13 H 3.434331 3.933232 1.089100 2.112462 4.300324 14 H 2.112452 1.089101 3.933237 3.434339 2.440547 15 C 3.506095 3.550064 2.969672 3.217140 4.159061 16 H 3.575546 3.989651 2.826278 2.951936 4.129370 17 C 3.217634 2.970493 3.549338 3.505714 3.739209 18 H 2.952363 2.826886 3.988989 3.575174 3.177540 19 O 4.066909 3.367443 4.232059 4.462305 4.703620 20 O 4.462614 4.232777 3.366541 4.066397 5.281565 21 C 4.818725 4.210512 4.209685 4.818317 5.616244 22 H 5.814879 5.229148 5.228292 5.814441 6.540648 23 H 5.055563 4.269001 4.268268 5.055222 5.960648 6 7 8 9 10 6 H 0.000000 7 C 4.017647 0.000000 8 H 4.816626 1.095577 0.000000 9 H 4.707991 1.099838 1.742327 0.000000 10 C 3.498972 1.560696 2.204422 2.186619 0.000000 11 H 4.164952 2.204402 2.344560 2.898260 1.095573 12 H 4.055142 2.186629 2.898728 2.288514 1.099843 13 H 2.440586 3.571996 4.241533 4.239736 2.219498 14 H 4.300309 2.219490 2.495203 2.546939 3.571988 15 C 3.738358 3.509173 3.370333 4.603363 3.200275 16 H 3.176642 4.099481 4.192899 5.171349 3.529847 17 C 4.158411 3.200241 2.871487 4.260485 3.509067 18 H 4.128785 3.529614 3.324146 4.513116 4.099264 19 O 5.281019 3.145920 2.374768 4.065957 3.674599 20 O 4.702774 3.674762 3.325399 4.671294 3.145923 21 C 5.615556 3.554722 2.811152 4.446707 3.554609 22 H 6.539881 4.633380 3.820920 5.494946 4.633279 23 H 5.960084 3.269854 2.454830 3.968020 3.269706 11 12 13 14 15 11 H 0.000000 12 H 1.742330 0.000000 13 H 2.495009 2.547151 0.000000 14 H 4.242017 4.239237 5.018895 0.000000 15 C 2.872173 4.260553 3.351386 4.231460 0.000000 16 H 3.325083 4.513270 2.967521 4.773867 1.075056 17 C 3.370730 4.603304 4.230320 3.352766 1.327786 18 H 4.193195 5.171074 4.772902 2.968727 2.202969 19 O 3.325488 4.671351 4.929407 3.565512 2.237246 20 O 2.375294 4.066191 3.563920 4.930582 1.391776 21 C 2.811247 4.446937 4.647058 4.648473 2.238340 22 H 3.821026 5.495214 5.573709 5.575225 2.922797 23 H 2.454584 3.968323 4.714511 4.715769 3.038404 16 17 18 19 20 16 H 0.000000 17 C 2.202961 0.000000 18 H 2.784565 1.075060 0.000000 19 O 3.296988 1.391781 2.106092 0.000000 20 O 2.106081 2.237255 3.296999 2.310797 0.000000 21 C 3.241987 2.238351 3.242007 1.429265 1.429263 22 H 3.851857 2.922814 3.851916 2.076660 2.076661 23 H 3.987972 3.038407 3.987956 2.073389 2.073389 21 22 23 21 C 0.000000 22 H 1.101309 0.000000 23 H 1.096189 1.804043 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): 1.8080665 0.9070715 0.8616031 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 633.0670173132 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.87D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000027 0.000000 -0.000111 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 8161752 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.517955866 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-01 1.52D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.49D-02 4.97D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-04 2.28D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.61D-07 5.67D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.36D-10 1.45D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.18D-13 4.78D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001377138 -0.000131024 0.000215970 2 6 0.005129714 -0.000394673 0.002500066 3 6 0.005136621 0.000395021 0.002505202 4 6 0.001379636 0.000130227 0.000218722 5 1 0.000142068 -0.000007202 0.000029515 6 1 0.000142526 0.000007198 0.000029917 7 6 0.002159099 -0.000015209 0.000762459 8 1 0.000159880 0.000057520 -0.000266016 9 1 -0.000129855 -0.000021318 0.000198682 10 6 0.002160712 0.000016432 0.000765581 11 1 0.000159891 -0.000056592 -0.000265998 12 1 -0.000129850 0.000020661 0.000199393 13 1 0.000691833 0.000024201 0.000372754 14 1 0.000690650 -0.000024247 0.000372166 15 6 -0.005939001 0.000023869 -0.003464120 16 1 -0.000517243 -0.000006582 -0.000320327 17 6 -0.005938717 -0.000021503 -0.003463261 18 1 -0.000517566 0.000006807 -0.000320479 19 8 -0.001447186 0.000159825 0.000685963 20 8 -0.001450127 -0.000163504 0.000681667 21 6 -0.002652073 -0.000000116 -0.001012596 22 1 -0.000149990 0.000000136 -0.000345436 23 1 -0.000458161 0.000000071 -0.000079822 ------------------------------------------------------------------- Cartesian Forces: Max 0.005939001 RMS 0.001661287 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 = 0.000000052 at pt 70 Maximum DWI gradient std dev = 0.003754641 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 4.74308 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.173455 -0.729631 -0.701322 2 6 0 1.515000 -1.423984 0.240038 3 6 0 1.513685 1.424016 0.242489 4 6 0 2.172724 0.731912 -0.700110 5 1 0 2.662376 -1.247102 -1.524199 6 1 0 2.661001 1.251238 -1.522202 7 6 0 0.867102 -0.781644 1.443039 8 1 0 -0.152317 -1.172411 1.535582 9 1 0 1.395398 -1.147378 2.335641 10 6 0 0.866777 0.778975 1.444584 11 1 0 -0.152747 1.169109 1.538573 12 1 0 1.395508 1.143174 2.337563 13 1 0 1.467814 2.511049 0.193614 14 1 0 1.470237 -2.510978 0.189305 15 6 0 -1.032722 0.664759 -1.156286 16 1 0 -0.525881 1.393706 -1.762894 17 6 0 -1.032491 -0.662949 -1.157507 18 1 0 -0.525320 -1.390611 -1.765385 19 8 0 -1.838269 -1.155247 -0.134828 20 8 0 -1.838636 1.154915 -0.132693 21 6 0 -2.464289 -0.000785 0.428938 22 1 0 -3.536244 -0.000722 0.175209 23 1 0 -2.328913 -0.001769 1.516410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342329 0.000000 3 C 2.442186 2.848002 0.000000 4 C 1.461543 2.442205 1.342324 0.000000 5 H 1.088093 2.111940 3.402286 2.198949 0.000000 6 H 2.198951 3.402296 2.111947 1.088094 2.498341 7 C 2.511483 1.509830 2.593130 2.930629 3.499166 8 H 3.257147 2.126422 3.345009 3.745742 4.158165 9 H 3.162756 2.117161 3.317732 3.654005 4.063686 10 C 2.930565 2.593098 1.509834 2.511459 4.017815 11 H 3.746139 3.345401 2.126454 3.257401 4.810776 12 H 3.653412 3.317256 2.117115 3.162382 4.715038 13 H 3.435235 3.935589 1.089097 2.112101 4.301344 14 H 2.112092 1.089098 3.935594 3.435242 2.440220 15 C 3.525746 3.578192 3.002871 3.238440 4.176640 16 H 3.594706 4.014512 2.860474 2.974887 4.146785 17 C 3.238925 3.003667 3.577489 3.525372 3.758688 18 H 2.975317 2.861073 4.013879 3.594351 3.200027 19 O 4.073818 3.384843 4.246242 4.468667 4.711114 20 O 4.468974 4.246943 3.383968 4.073316 5.288203 21 C 4.828807 4.230357 4.229551 4.828404 5.625900 22 H 5.822394 5.248328 5.247493 5.821963 6.547086 23 H 5.071433 4.292725 4.292004 5.071093 5.975711 6 7 8 9 10 6 H 0.000000 7 C 4.017876 0.000000 8 H 4.810288 1.095663 0.000000 9 H 4.715724 1.099817 1.742453 0.000000 10 C 3.499155 1.560620 2.203348 2.187295 0.000000 11 H 4.158397 2.203328 2.341522 2.897962 1.095659 12 H 4.063365 2.187306 2.898425 2.290552 1.099822 13 H 2.440255 3.572637 4.241883 4.240001 2.219515 14 H 4.301331 2.219508 2.497379 2.543966 3.572630 15 C 3.757851 3.529576 3.375865 4.623112 3.222681 16 H 3.199133 4.117105 4.195766 5.190993 3.550395 17 C 4.176002 3.222635 2.878713 4.281518 3.529482 18 H 4.146221 3.550164 3.329133 4.535056 4.116909 19 O 5.287666 3.154089 2.373395 4.069384 3.681445 20 O 4.710281 3.681604 3.323140 4.674634 3.154108 21 C 5.625221 3.568797 2.818260 4.455040 3.568693 22 H 6.546331 4.648299 3.830722 5.504851 4.648208 23 H 5.975151 3.290608 2.471506 3.981714 3.290465 11 12 13 14 15 11 H 0.000000 12 H 1.742456 0.000000 13 H 2.497185 2.544175 0.000000 14 H 4.242363 4.239507 5.022029 0.000000 15 C 2.879408 4.281608 3.388760 4.261541 0.000000 16 H 3.330068 4.535223 3.008521 4.800221 1.075278 17 C 3.376275 4.623069 4.260435 3.390097 1.327709 18 H 4.196084 5.190745 4.799292 3.009698 2.202954 19 O 3.323235 4.674695 4.947705 3.590164 2.237120 20 O 2.373932 4.069643 3.588619 4.948848 1.391939 21 C 2.818363 4.455281 4.671843 4.673220 2.237246 22 H 3.830837 5.505129 5.599100 5.600574 2.912622 23 H 2.471264 3.982022 4.741221 4.742454 3.044286 16 17 18 19 20 16 H 0.000000 17 C 2.202947 0.000000 18 H 2.784318 1.075281 0.000000 19 O 3.296986 1.391944 2.106644 0.000000 20 O 2.106633 2.237128 3.296997 2.310163 0.000000 21 C 3.241320 2.237256 3.241338 1.429167 1.429165 22 H 3.842259 2.912637 3.842312 2.076576 2.076577 23 H 3.994009 3.044290 3.993996 2.073121 2.073121 21 22 23 21 C 0.000000 22 H 1.101574 0.000000 23 H 1.095866 1.804569 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): 1.8038713 0.9000876 0.8560545 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 631.9836000065 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.86D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000016 0.000000 -0.000138 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.519033435 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-01 1.54D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.48D-02 4.88D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-04 2.30D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.60D-07 5.81D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.35D-10 1.47D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.17D-13 4.77D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001366519 -0.000107310 0.000255485 2 6 0.004609551 -0.000301695 0.002217069 3 6 0.004615587 0.000301910 0.002221454 4 6 0.001368821 0.000106703 0.000257932 5 1 0.000135719 -0.000005371 0.000029846 6 1 0.000136142 0.000005372 0.000030208 7 6 0.002133021 -0.000013665 0.000763175 8 1 0.000163340 0.000052496 -0.000218261 9 1 -0.000087382 -0.000019564 0.000174416 10 6 0.002134740 0.000014716 0.000765991 11 1 0.000163397 -0.000051651 -0.000218180 12 1 -0.000087293 0.000018982 0.000175023 13 1 0.000611956 0.000014145 0.000326041 14 1 0.000610905 -0.000014215 0.000325522 15 6 -0.005470457 0.000032326 -0.003094539 16 1 -0.000501696 -0.000005813 -0.000306422 17 6 -0.005470403 -0.000030358 -0.003093981 18 1 -0.000501985 0.000006024 -0.000306543 19 8 -0.001380578 0.000175814 0.000603231 20 8 -0.001382805 -0.000179100 0.000599662 21 6 -0.002578888 0.000000028 -0.001070980 22 1 -0.000137973 0.000000167 -0.000347504 23 1 -0.000450241 0.000000060 -0.000088646 ------------------------------------------------------------------- Cartesian Forces: Max 0.005470457 RMS 0.001524832 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 = 0.000000058 at pt 69 Maximum DWI gradient std dev = 0.003739652 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 5.00658 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.177696 -0.729908 -0.700517 2 6 0 1.528516 -1.424778 0.246521 3 6 0 1.527218 1.424810 0.248985 4 6 0 2.176972 0.732188 -0.699299 5 1 0 2.667235 -1.247313 -1.523059 6 1 0 2.665875 1.251448 -1.521049 7 6 0 0.873682 -0.781606 1.445329 8 1 0 -0.147217 -1.170883 1.528448 9 1 0 1.393418 -1.148382 2.342488 10 6 0 0.873363 0.778941 1.446882 11 1 0 -0.147646 1.167610 1.531444 12 1 0 1.393533 1.144157 2.344432 13 1 0 1.488933 2.512331 0.204789 14 1 0 1.491321 -2.512260 0.200461 15 6 0 -1.048929 0.664756 -1.165430 16 1 0 -0.543773 1.393609 -1.773925 17 6 0 -1.048698 -0.662940 -1.166648 18 1 0 -0.543221 -1.390507 -1.776421 19 8 0 -1.841443 -1.154874 -0.133452 20 8 0 -1.841815 1.154534 -0.131324 21 6 0 -2.472126 -0.000784 0.425527 22 1 0 -3.542058 -0.000715 0.162275 23 1 0 -2.345312 -0.001768 1.513691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342073 0.000000 3 C 2.442844 2.849590 0.000000 4 C 1.462097 2.442861 1.342069 0.000000 5 H 1.088086 2.111774 3.402943 2.199400 0.000000 6 H 2.199401 3.402951 2.111780 1.088086 2.498762 7 C 2.511530 1.509841 2.593574 2.930796 3.499292 8 H 3.250841 2.125060 3.343409 3.739838 4.151949 9 H 3.170188 2.118425 3.319936 3.661006 4.071222 10 C 2.930740 2.593544 1.509845 2.511509 4.017989 11 H 3.740246 3.343803 2.125093 3.251100 4.804726 12 H 3.660430 3.319469 2.118380 3.169825 4.722174 13 H 3.436000 3.937529 1.089092 2.111797 4.302183 14 H 2.111788 1.089092 3.937533 3.436004 2.439957 15 C 3.545750 3.605964 3.035587 3.260102 4.194494 16 H 3.614958 4.039788 2.895193 2.999125 4.165090 17 C 3.260579 3.036359 3.605283 3.545383 3.778449 18 H 2.999558 2.895784 4.039183 3.614620 3.223620 19 O 4.081132 3.402037 4.260154 4.475360 4.718870 20 O 4.475665 4.260839 3.401187 4.080640 5.295029 21 C 4.839467 4.250286 4.249499 4.839069 5.635943 22 H 5.830242 5.267426 5.266613 5.829817 6.553601 23 H 5.088272 4.317085 4.316376 5.087934 5.991566 6 7 8 9 10 6 H 0.000000 7 C 4.018043 0.000000 8 H 4.804229 1.095756 0.000000 9 H 4.722843 1.099792 1.742620 0.000000 10 C 3.499283 1.560548 2.202283 2.187954 0.000000 11 H 4.152185 2.202265 2.338495 2.897669 1.095752 12 H 4.070910 2.187966 2.898129 2.292540 1.099798 13 H 2.439987 3.573164 4.242066 4.240248 2.219541 14 H 4.302171 2.219535 2.499529 2.541264 3.573156 15 C 3.777624 3.550275 3.382252 4.643060 3.245368 16 H 3.222731 4.135739 4.199945 5.211456 3.572070 17 C 4.193869 3.245312 2.886904 4.302745 3.550194 18 H 4.164546 3.571841 3.335748 4.557916 4.135565 19 O 5.294500 3.162876 2.373304 4.073653 3.688803 20 O 4.718050 3.688956 3.321757 4.678664 3.162909 21 C 5.635273 3.583868 2.826794 4.464767 3.583773 22 H 6.552857 4.664202 3.841961 5.516284 4.664121 23 H 5.991010 3.312815 2.489713 3.997465 3.312678 11 12 13 14 15 11 H 0.000000 12 H 1.742622 0.000000 13 H 2.499335 2.541470 0.000000 14 H 4.242543 4.239759 5.024594 0.000000 15 C 2.887611 4.302856 3.425168 4.290915 0.000000 16 H 3.336683 4.558096 3.049383 4.826553 1.075489 17 C 3.382678 4.643035 4.289843 3.426465 1.327696 18 H 4.200287 5.211234 4.825660 3.050533 2.202988 19 O 3.321861 4.678731 4.965300 3.614044 2.236987 20 O 2.373853 4.073936 3.612543 4.966412 1.392094 21 C 2.826907 4.465020 4.696217 4.697560 2.235973 22 H 3.842089 5.516576 5.623885 5.625319 2.901956 23 H 2.489478 3.997779 4.768160 4.769370 3.050009 16 17 18 19 20 16 H 0.000000 17 C 2.202981 0.000000 18 H 2.784117 1.075492 0.000000 19 O 3.296948 1.392099 2.107190 0.000000 20 O 2.107180 2.236994 3.296957 2.309409 0.000000 21 C 3.240442 2.235983 3.240459 1.429035 1.429033 22 H 3.831805 2.901970 3.831852 2.076446 2.076446 23 H 4.000130 3.050013 4.000121 2.072829 2.072829 21 22 23 21 C 0.000000 22 H 1.101843 0.000000 23 H 1.095530 1.805140 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): 1.7999229 0.8930350 0.8504212 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 630.8990499372 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.86D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000007 0.000000 -0.000162 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 8161752 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.520021527 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-01 1.55D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.48D-02 4.80D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-04 2.32D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.59D-07 5.96D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.33D-10 1.48D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.15D-13 4.73D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001354076 -0.000087675 0.000288822 2 6 0.004124702 -0.000228453 0.001952687 3 6 0.004129930 0.000228581 0.001956417 4 6 0.001356137 0.000087229 0.000290957 5 1 0.000129217 -0.000003895 0.000029653 6 1 0.000129594 0.000003900 0.000029968 7 6 0.002092542 -0.000012251 0.000755512 8 1 0.000164135 0.000047120 -0.000174159 9 1 -0.000048883 -0.000017679 0.000152745 10 6 0.002094419 0.000013163 0.000758090 11 1 0.000164239 -0.000046348 -0.000173997 12 1 -0.000048699 0.000017158 0.000153263 13 1 0.000536777 0.000007207 0.000281983 14 1 0.000535859 -0.000007289 0.000281533 15 6 -0.005022747 0.000037836 -0.002752895 16 1 -0.000480763 -0.000005278 -0.000287813 17 6 -0.005022862 -0.000036219 -0.002752535 18 1 -0.000481016 0.000005465 -0.000287906 19 8 -0.001322056 0.000187623 0.000526617 20 8 -0.001323615 -0.000190584 0.000523718 21 6 -0.002496216 0.000000147 -0.001110769 22 1 -0.000125251 0.000000191 -0.000345490 23 1 -0.000439519 0.000000051 -0.000096402 ------------------------------------------------------------------- Cartesian Forces: Max 0.005022862 RMS 0.001397153 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 = 0.000000061 at pt 69 Maximum DWI gradient std dev = 0.003727760 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 5.27009 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.182281 -0.730154 -0.699534 2 6 0 1.541703 -1.425432 0.252742 3 6 0 1.540422 1.425464 0.255217 4 6 0 2.181563 0.732432 -0.698309 5 1 0 2.672294 -1.247482 -1.521832 6 1 0 2.670948 1.251618 -1.519810 7 6 0 0.880709 -0.781574 1.447804 8 1 0 -0.141519 -1.169380 1.522315 9 1 0 1.392624 -1.149347 2.349009 10 6 0 0.880397 0.778911 1.449365 11 1 0 -0.141942 1.166135 1.525320 12 1 0 1.392750 1.145100 2.350973 13 1 0 1.509104 2.513367 0.215302 14 1 0 1.511459 -2.513295 0.210956 15 6 0 -1.065160 0.664779 -1.174305 16 1 0 -0.562366 1.393542 -1.785209 17 6 0 -1.064930 -0.662958 -1.175523 18 1 0 -0.561824 -1.390433 -1.787710 19 8 0 -1.844771 -1.154441 -0.132138 20 8 0 -1.845146 1.154094 -0.130017 21 6 0 -2.480388 -0.000784 0.421696 22 1 0 -3.548045 -0.000707 0.148270 23 1 0 -2.362733 -0.001767 1.510539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341857 0.000000 3 C 2.443404 2.850898 0.000000 4 C 1.462586 2.443418 1.341853 0.000000 5 H 1.088079 2.111637 3.403481 2.199787 0.000000 6 H 2.199788 3.403488 2.111643 1.088079 2.499101 7 C 2.511532 1.509848 2.593935 2.930910 3.499369 8 H 3.244930 2.123821 3.341807 3.734269 4.146139 9 H 3.176932 2.119619 3.321967 3.667378 4.078063 10 C 2.930861 2.593909 1.509852 2.511513 4.018106 11 H 3.734688 3.342205 2.123855 3.245196 4.799021 12 H 3.666815 3.321505 2.119576 3.176577 4.728668 13 H 3.436643 3.939111 1.089085 2.111543 4.302862 14 H 2.111536 1.089085 3.939114 3.436647 2.439748 15 C 3.566107 3.633343 3.067774 3.282128 4.212610 16 H 3.636187 4.065337 2.930201 3.024494 4.184185 17 C 3.282599 3.068524 3.632683 3.565748 3.798479 18 H 3.024930 2.930784 4.064759 3.635866 3.248176 19 O 4.088900 3.419032 4.273815 4.482433 4.726921 20 O 4.482734 4.274483 3.418204 4.088416 5.302073 21 C 4.850733 4.270291 4.269521 4.850341 5.646387 22 H 5.838450 5.286426 5.285632 5.838031 6.560207 23 H 5.106087 4.342062 4.341364 5.105751 6.008210 6 7 8 9 10 6 H 0.000000 7 C 4.018153 0.000000 8 H 4.798513 1.095854 0.000000 9 H 4.729325 1.099766 1.742819 0.000000 10 C 3.499361 1.560486 2.201243 2.188588 0.000000 11 H 4.146380 2.201225 2.335517 2.897380 1.095850 12 H 4.077757 2.188601 2.897839 2.294448 1.099771 13 H 2.439775 3.573594 4.242106 4.240489 2.219577 14 H 4.302852 2.219571 2.501620 2.538848 3.573586 15 C 3.797665 3.571246 3.389544 4.663207 3.268312 16 H 3.247291 4.155233 4.205401 5.232593 3.594691 17 C 4.211997 3.268244 2.896114 4.324172 3.571179 18 H 4.183661 3.594462 3.343917 4.581531 4.155082 19 O 5.301554 3.172300 2.374554 4.078829 3.696694 20 O 4.726113 3.696838 3.321306 4.683435 3.172348 21 C 5.645726 3.599931 2.836774 4.475930 3.599847 22 H 6.559473 4.681069 3.854636 5.529271 4.680999 23 H 6.007657 3.336458 2.509433 4.015306 3.336329 11 12 13 14 15 11 H 0.000000 12 H 1.742821 0.000000 13 H 2.501426 2.539052 0.000000 14 H 4.242581 4.240003 5.026664 0.000000 15 C 2.896837 4.324305 3.460509 4.319498 0.000000 16 H 3.344857 4.581725 3.089828 4.852710 1.075687 17 C 3.389991 4.663200 4.318458 3.461769 1.327737 18 H 4.205771 5.232397 4.851850 3.090951 2.203068 19 O 3.321426 4.683511 4.982169 3.637097 2.236843 20 O 2.375119 4.079137 3.635637 4.983252 1.392244 21 C 2.836902 4.476199 4.720127 4.721436 2.234516 22 H 3.854780 5.529578 5.647992 5.649390 2.890812 23 H 2.509209 4.015630 4.795275 4.796463 3.055547 16 17 18 19 20 16 H 0.000000 17 C 2.203062 0.000000 18 H 2.783977 1.075690 0.000000 19 O 3.296882 1.392250 2.107739 0.000000 20 O 2.107729 2.236850 3.296890 2.308537 0.000000 21 C 3.239349 2.234525 3.239365 1.428869 1.428868 22 H 3.820544 2.890824 3.820585 2.076264 2.076265 23 H 4.006266 3.055551 4.006259 2.072518 2.072519 21 22 23 21 C 0.000000 22 H 1.102114 0.000000 23 H 1.095181 1.805753 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): 1.7962217 0.8859191 0.8447002 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 629.8133164748 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.86D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 0.000000 -0.000182 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 8161752 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.520925813 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-01 1.56D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.48D-02 4.72D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-04 2.34D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.59D-07 6.09D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D-10 1.48D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.14D-13 4.68D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001338497 -0.000071363 0.000315061 2 6 0.003677509 -0.000171624 0.001708700 3 6 0.003681968 0.000171700 0.001711856 4 6 0.001340283 0.000071053 0.000316883 5 1 0.000122888 -0.000002745 0.000029162 6 1 0.000123209 0.000002755 0.000029428 7 6 0.002038564 -0.000010773 0.000739736 8 1 0.000162589 0.000041675 -0.000134402 9 1 -0.000014863 -0.000015750 0.000133501 10 6 0.002040640 0.000011555 0.000742144 11 1 0.000162736 -0.000040965 -0.000134148 12 1 -0.000014570 0.000015277 0.000133943 13 1 0.000467241 0.000002769 0.000241264 14 1 0.000466454 -0.000002850 0.000240879 15 6 -0.004596415 0.000041210 -0.002437846 16 1 -0.000455509 -0.000004877 -0.000265989 17 6 -0.004596650 -0.000039906 -0.002437613 18 1 -0.000455728 0.000005043 -0.000266059 19 8 -0.001272834 0.000195482 0.000454469 20 8 -0.001273794 -0.000198160 0.000452176 21 6 -0.002404346 0.000000238 -0.001131164 22 1 -0.000112157 0.000000211 -0.000339069 23 1 -0.000425713 0.000000045 -0.000102912 ------------------------------------------------------------------- Cartesian Forces: Max 0.004596650 RMS 0.001278197 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 = 0.000000065 at pt 68 Maximum DWI gradient std dev = 0.003747610 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 5.53359 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.187231 -0.730371 -0.698370 2 6 0 1.554552 -1.425969 0.258683 3 6 0 1.553286 1.426001 0.261170 4 6 0 2.186519 0.732648 -0.697139 5 1 0 2.677567 -1.247615 -1.520520 6 1 0 2.676234 1.251752 -1.518487 7 6 0 0.888175 -0.781546 1.450452 8 1 0 -0.135241 -1.167916 1.517222 9 1 0 1.393050 -1.150260 2.355205 10 6 0 0.887871 0.778886 1.452022 11 1 0 -0.135656 1.164701 1.520241 12 1 0 1.393192 1.145992 2.357186 13 1 0 1.528269 2.514193 0.225106 14 1 0 1.530592 -2.514121 0.220744 15 6 0 -1.081390 0.664824 -1.182894 16 1 0 -0.581505 1.393509 -1.796601 17 6 0 -1.081160 -0.662998 -1.184111 18 1 0 -0.580972 -1.390393 -1.799105 19 8 0 -1.848286 -1.153953 -0.130899 20 8 0 -1.848663 1.153598 -0.128783 21 6 0 -2.489068 -0.000783 0.417463 22 1 0 -3.554190 -0.000697 0.133276 23 1 0 -2.381115 -0.001766 1.506953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341674 0.000000 3 C 2.443879 2.851971 0.000000 4 C 1.463019 2.443891 1.341671 0.000000 5 H 1.088072 2.111525 3.403917 2.200119 0.000000 6 H 2.200120 3.403923 2.111529 1.088073 2.499368 7 C 2.511493 1.509851 2.594230 2.930977 3.499402 8 H 3.239470 2.122713 3.340239 3.729089 4.140787 9 H 3.182978 2.120731 3.323820 3.673110 4.084201 10 C 2.930935 2.594206 1.509856 2.511477 4.018174 11 H 3.729521 3.340643 2.122748 3.239744 4.793716 12 H 3.672555 3.323362 2.120689 3.182628 4.734509 13 H 3.437184 3.940393 1.089077 2.111335 4.303405 14 H 2.111328 1.089077 3.940395 3.437187 2.439587 15 C 3.586810 3.660293 3.099391 3.304510 4.230977 16 H 3.658261 4.091013 2.965267 3.050822 4.203964 17 C 3.304975 3.100122 3.659653 3.586460 3.818766 18 H 3.051261 2.965843 4.090461 3.657956 3.273542 19 O 4.097175 3.435851 4.287257 4.489938 4.735311 20 O 4.490234 4.287909 3.435043 4.096697 5.309380 21 C 4.862628 4.290365 4.289611 4.862240 5.657251 22 H 5.847048 5.305316 5.304540 5.846634 6.566936 23 H 5.124850 4.367608 4.366921 5.124516 6.025611 6 7 8 9 10 6 H 0.000000 7 C 4.018215 0.000000 8 H 4.793195 1.095956 0.000000 9 H 4.735157 1.099739 1.743043 0.000000 10 C 3.499396 1.560432 2.200238 2.189189 0.000000 11 H 4.141035 2.200222 2.332619 2.897093 1.095953 12 H 4.083898 2.189203 2.897554 2.296253 1.099745 13 H 2.439611 3.573945 4.242023 4.240733 2.219622 14 H 4.303396 2.219617 2.503622 2.536722 3.573938 15 C 3.817963 3.592448 3.397758 4.683537 3.291471 16 H 3.272660 4.175425 4.212063 5.254248 3.618063 17 C 4.230376 3.291391 2.906356 4.345790 3.592396 18 H 4.203459 3.617832 3.353535 4.605726 4.175296 19 O 5.308870 3.182385 2.377188 4.084970 3.705139 20 O 4.734512 3.705273 3.321833 4.688993 3.182447 21 C 5.656597 3.616964 2.848188 4.488539 3.616892 22 H 6.566212 4.698860 3.868711 5.543794 4.698803 23 H 6.025062 3.361473 2.530605 4.035206 3.361354 11 12 13 14 15 11 H 0.000000 12 H 1.743044 0.000000 13 H 2.503427 2.536924 0.000000 14 H 4.242500 4.240247 5.028317 0.000000 15 C 2.907100 4.345946 3.494703 4.347222 0.000000 16 H 3.354485 4.605935 3.129597 4.878546 1.075873 17 C 3.398232 4.683551 4.346212 3.495929 1.327822 18 H 4.212466 5.254077 4.877717 3.130696 2.203191 19 O 3.321975 4.689082 4.998315 3.659307 2.236688 20 O 2.377771 4.085306 3.657885 4.999370 1.392393 21 C 2.848336 4.488826 4.743532 4.744812 2.232876 22 H 3.868876 5.544120 5.671375 5.672739 2.879230 23 H 2.530397 4.035546 4.822495 4.823662 3.060867 16 17 18 19 20 16 H 0.000000 17 C 2.203185 0.000000 18 H 2.783904 1.075876 0.000000 19 O 3.296795 1.392399 2.108293 0.000000 20 O 2.108284 2.236694 3.296802 2.307552 0.000000 21 C 3.238044 2.232885 3.238058 1.428672 1.428670 22 H 3.808555 2.879241 3.808592 2.076029 2.076029 23 H 4.012338 3.060872 4.012333 2.072197 2.072198 21 22 23 21 C 0.000000 22 H 1.102383 0.000000 23 H 1.094825 1.806404 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): 1.7927690 0.8787454 0.8388895 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 628.7264997911 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.86D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000002 0.000000 -0.000199 Rot= 1.000000 0.000000 0.000062 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 8161752 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.521752016 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-01 1.57D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.47D-02 4.66D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-04 2.36D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.58D-07 6.21D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-10 1.49D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.13D-13 4.60D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 0.001318674 -0.000057722 0.000333687 2 6 0.003270620 -0.000128080 0.001486743 3 6 0.003274337 0.000128138 0.001489384 4 6 0.001320160 0.000057520 0.000335189 5 1 0.000116872 -0.000001874 0.000028482 6 1 0.000117131 0.000001892 0.000028700 7 6 0.001972156 -0.000009217 0.000716295 8 1 0.000159056 0.000036399 -0.000099639 9 1 0.000014144 -0.000013848 0.000116526 10 6 0.001974453 0.000009860 0.000718598 11 1 0.000159237 -0.000035737 -0.000099293 12 1 0.000014553 0.000013413 0.000116906 13 1 0.000404151 0.000000225 0.000204435 14 1 0.000403493 -0.000000287 0.000204110 15 6 -0.004192154 0.000043115 -0.002148382 16 1 -0.000426911 -0.000004605 -0.000242175 17 6 -0.004192489 -0.000042117 -0.002148219 18 1 -0.000427109 0.000004765 -0.000242224 19 8 -0.001234257 0.000199339 0.000384983 20 8 -0.001234715 -0.000201743 0.000383249 21 6 -0.002303650 0.000000290 -0.001131521 22 1 -0.000099185 0.000000229 -0.000327951 23 1 -0.000408567 0.000000044 -0.000107881 ------------------------------------------------------------------- Cartesian Forces: Max 0.004192489 RMS 0.001167946 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 = 0.000000069 at pt 68 Maximum DWI gradient std dev = 0.003830838 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 5.79709 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.192562 -0.730563 -0.697029 2 6 0 1.567065 -1.426409 0.264337 3 6 0 1.565813 1.426442 0.266834 4 6 0 2.191857 0.732839 -0.695792 5 1 0 2.683072 -1.247716 -1.519124 6 1 0 2.681750 1.251854 -1.517082 7 6 0 0.896062 -0.781522 1.453257 8 1 0 -0.128415 -1.166506 1.513170 9 1 0 1.394693 -1.151113 2.361078 10 6 0 0.895767 0.778865 1.454837 11 1 0 -0.128818 1.163320 1.516208 12 1 0 1.394857 1.146822 2.363076 13 1 0 1.546405 2.514847 0.234184 14 1 0 1.548701 -2.514775 0.229805 15 6 0 -1.097584 0.664887 -1.191177 16 1 0 -0.601027 1.393510 -1.807956 17 6 0 -1.097356 -0.663058 -1.192393 18 1 0 -0.600503 -1.390387 -1.810463 19 8 0 -1.852034 -1.153412 -0.129754 20 8 0 -1.852411 1.153050 -0.127642 21 6 0 -2.498150 -0.000781 0.412863 22 1 0 -3.560485 -0.000686 0.117439 23 1 0 -2.400344 -0.001765 1.502949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341519 0.000000 3 C 2.444282 2.852852 0.000000 4 C 1.463403 2.444293 1.341515 0.000000 5 H 1.088066 2.111431 3.404267 2.200402 0.000000 6 H 2.200403 3.404273 2.111434 1.088067 2.499572 7 C 2.511422 1.509853 2.594469 2.931004 3.499399 8 H 3.234495 2.121741 3.338733 3.724337 4.135924 9 H 3.188334 2.121750 3.325497 3.678206 4.089649 10 C 2.930968 2.594448 1.509857 2.511408 4.018200 11 H 3.724784 3.339146 2.121779 3.234779 4.788848 12 H 3.677656 3.325038 2.121708 3.187987 4.739704 13 H 3.437640 3.941426 1.089068 2.111164 4.303834 14 H 2.111158 1.089069 3.941428 3.437642 2.439465 15 C 3.607843 3.686787 3.130406 3.327228 4.249584 16 H 3.681031 4.116669 3.000171 3.077920 4.224312 17 C 3.327688 3.131120 3.686166 3.607501 3.839299 18 H 3.078363 3.000741 4.116140 3.680741 3.299560 19 O 4.106015 3.452546 4.300535 4.497932 4.744095 20 O 4.498223 4.301172 3.451755 4.105542 5.317002 21 C 4.875164 4.310505 4.309766 4.874780 5.668553 22 H 5.856077 5.324100 5.323340 5.855667 6.573845 23 H 5.144496 4.393644 4.392966 5.144163 6.043711 6 7 8 9 10 6 H 0.000000 7 C 4.018236 0.000000 8 H 4.788311 1.096063 0.000000 9 H 4.740348 1.099713 1.743285 0.000000 10 C 3.499394 1.560388 2.199277 2.189752 0.000000 11 H 4.136180 2.199261 2.329827 2.896806 1.096060 12 H 4.089346 2.189767 2.897272 2.297936 1.099719 13 H 2.439486 3.574232 4.241838 4.240986 2.219675 14 H 4.303825 2.219671 2.505509 2.534880 3.574226 15 C 3.838504 3.613829 3.406873 4.704021 3.314790 16 H 3.298681 4.196135 4.219825 5.276253 3.641977 17 C 4.248995 3.314697 2.917598 4.367570 3.613794 18 H 4.223825 3.641743 3.364451 4.630315 4.196029 19 O 5.316501 3.193158 2.381225 4.092125 3.714167 20 O 4.743303 3.714286 3.323367 4.695379 3.193234 21 C 5.667906 3.634921 2.860985 4.502558 3.634864 22 H 6.573129 4.717513 3.884110 5.559783 4.717470 23 H 6.043164 3.387740 2.553113 4.057054 3.387631 11 12 13 14 15 11 H 0.000000 12 H 1.743285 0.000000 13 H 2.505312 2.535082 0.000000 14 H 4.242321 4.240496 5.029625 0.000000 15 C 2.918369 4.367750 3.527703 4.374045 0.000000 16 H 3.365418 4.630541 3.168469 4.903926 1.076047 17 C 3.407381 4.704057 4.373063 3.528898 1.327945 18 H 4.220267 5.276109 4.903127 3.169546 2.203352 19 O 3.323539 4.695485 5.013778 3.680705 2.236521 20 O 2.381832 4.092489 3.679316 5.014806 1.392542 21 C 2.861160 4.502869 4.766418 4.767670 2.231063 22 H 3.884302 5.560133 5.694021 5.695354 2.867289 23 H 2.552925 4.057415 4.849735 4.850883 3.065930 16 17 18 19 20 16 H 0.000000 17 C 2.203346 0.000000 18 H 2.783899 1.076049 0.000000 19 O 3.296694 1.392547 2.108856 0.000000 20 O 2.108847 2.236526 3.296701 2.306463 0.000000 21 C 3.236536 2.231072 3.236549 1.428446 1.428444 22 H 3.795961 2.867298 3.795994 2.075738 2.075738 23 H 4.018262 3.065935 4.018259 2.071872 2.071873 21 22 23 21 C 0.000000 22 H 1.102647 0.000000 23 H 1.094466 1.807089 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): 1.7895659 0.8715189 0.8329870 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 627.6387103349 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.87D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 -0.000210 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 8161752 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.522505804 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-01 1.58D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.47D-02 4.66D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-04 2.38D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.58D-07 6.31D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D-10 1.49D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.11D-13 4.51D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.001293976 -0.000046276 0.000344517 2 6 0.002905372 -0.000095190 0.001287607 3 6 0.002908376 0.000095244 0.001289759 4 6 0.001295121 0.000046192 0.000345726 5 1 0.000111228 -0.000001235 0.000027658 6 1 0.000111422 0.000001258 0.000027827 7 6 0.001894578 -0.000007712 0.000685921 8 1 0.000153881 0.000031450 -0.000070296 9 1 0.000037740 -0.000012046 0.000101648 10 6 0.001897101 0.000008247 0.000688142 11 1 0.000154096 -0.000030836 -0.000069867 12 1 0.000038261 0.000011634 0.000101973 13 1 0.000348091 -0.000001003 0.000171859 14 1 0.000347556 0.000000948 0.000171592 15 6 -0.003809693 0.000043695 -0.001883206 16 1 -0.000396078 -0.000004483 -0.000217447 17 6 -0.003810096 -0.000042928 -0.001883160 18 1 -0.000396262 0.000004615 -0.000217496 19 8 -0.001207553 0.000198952 0.000316412 20 8 -0.001207547 -0.000201143 0.000315133 21 6 -0.002194746 0.000000344 -0.001111430 22 1 -0.000086957 0.000000234 -0.000311965 23 1 -0.000387867 0.000000039 -0.000110908 ------------------------------------------------------------------- Cartesian Forces: Max 0.003810096 RMS 0.001066131 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 = 0.000000071 at pt 68 Maximum DWI gradient std dev = 0.003995090 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 6.06059 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.198290 -0.730733 -0.695519 2 6 0 1.579264 -1.426771 0.269702 3 6 0 1.578023 1.426803 0.272207 4 6 0 2.197588 0.733009 -0.694278 5 1 0 2.688833 -1.247791 -1.517647 6 1 0 2.687520 1.251930 -1.515598 7 6 0 0.904347 -0.781503 1.456198 8 1 0 -0.121079 -1.165156 1.510118 9 1 0 1.397510 -1.151901 2.366642 10 6 0 0.904064 0.778848 1.457787 11 1 0 -0.121468 1.162000 1.513182 12 1 0 1.397704 1.147587 2.368654 13 1 0 1.563540 2.515363 0.242539 14 1 0 1.565811 -2.515290 0.238147 15 6 0 -1.113707 0.664965 -1.199130 16 1 0 -0.620768 1.393542 -1.819141 17 6 0 -1.113481 -0.663133 -1.200346 18 1 0 -0.620254 -1.390412 -1.821653 19 8 0 -1.856073 -1.152827 -0.128731 20 8 0 -1.856449 1.152458 -0.126623 21 6 0 -2.507610 -0.000780 0.407948 22 1 0 -3.566930 -0.000674 0.100973 23 1 0 -2.420253 -0.001764 1.498562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341385 0.000000 3 C 2.444625 2.853575 0.000000 4 C 1.463743 2.444633 1.341382 0.000000 5 H 1.088061 2.111350 3.404546 2.200643 0.000000 6 H 2.200643 3.404551 2.111353 1.088061 2.499722 7 C 2.511325 1.509853 2.594666 2.931001 3.499367 8 H 3.230020 2.120905 3.337308 3.720029 4.131562 9 H 3.193034 2.122674 3.327005 3.682696 4.094437 10 C 2.930970 2.594647 1.509856 2.511313 4.018193 11 H 3.720494 3.337733 2.120945 3.230315 4.784434 12 H 3.682144 3.326542 2.122631 3.192686 4.744280 13 H 3.438023 3.942258 1.089060 2.111025 4.304169 14 H 2.111020 1.089060 3.942260 3.438024 2.439375 15 C 3.629176 3.712804 3.160797 3.350250 4.268419 16 H 3.704343 4.142170 3.034720 3.105600 4.245115 17 C 3.350708 3.161496 3.712201 3.628842 3.860065 18 H 3.106049 3.035287 4.141663 3.704069 3.326081 19 O 4.115491 3.469197 4.313729 4.506483 4.753344 20 O 4.506768 4.314350 3.468419 4.115020 5.325011 21 C 4.888350 4.330716 4.329990 4.887969 5.680315 22 H 5.865590 5.342802 5.342056 5.865185 6.581019 23 H 5.164913 4.420053 4.419385 5.164581 6.062414 6 7 8 9 10 6 H 0.000000 7 C 4.018224 0.000000 8 H 4.783878 1.096173 0.000000 9 H 4.744925 1.099688 1.743538 0.000000 10 C 3.499362 1.560352 2.198366 2.190274 0.000000 11 H 4.131828 2.198351 2.327159 2.896520 1.096170 12 H 4.094133 2.190289 2.896993 2.299489 1.099694 13 H 2.439393 3.574469 4.241570 4.241250 2.219734 14 H 4.304161 2.219730 2.507264 2.533308 3.574462 15 C 3.859275 3.635323 3.416823 4.724611 3.338199 16 H 3.325201 4.217184 4.228545 5.298444 3.666227 17 C 4.267840 3.338092 2.929761 4.389462 3.635308 18 H 4.244645 3.665990 3.376479 4.655113 4.217103 19 O 5.324517 3.204652 2.386667 4.100328 3.723810 20 O 4.752557 3.723912 3.325924 4.702627 3.204742 21 C 5.679673 3.653738 2.875079 4.517912 3.653697 22 H 6.580309 4.736945 3.900718 5.577119 4.736917 23 H 6.061869 3.415077 2.576784 4.080649 3.414982 11 12 13 14 15 11 H 0.000000 12 H 1.743538 0.000000 13 H 2.507065 2.533510 0.000000 14 H 4.242062 4.240754 5.030656 0.000000 15 C 2.930566 4.389668 3.559498 4.399955 0.000000 16 H 3.377468 4.655357 3.206277 4.928746 1.076209 17 C 3.417372 4.724671 4.398999 3.560668 1.328099 18 H 4.229033 5.298327 4.927973 3.207336 2.203545 19 O 3.326132 4.702755 5.028639 3.701377 2.236343 20 O 2.387302 4.100725 3.700016 5.029642 1.392690 21 C 2.875287 4.518251 4.788799 4.790027 2.229099 22 H 3.900943 5.577497 5.715961 5.717268 2.855110 23 H 2.576621 4.081037 4.876897 4.878029 3.070689 16 17 18 19 20 16 H 0.000000 17 C 2.203539 0.000000 18 H 2.783956 1.076211 0.000000 19 O 3.296583 1.392695 2.109426 0.000000 20 O 2.109418 2.236348 3.296588 2.305286 0.000000 21 C 3.234846 2.229107 3.234859 1.428194 1.428193 22 H 3.782929 2.855118 3.782958 2.075393 2.075394 23 H 4.023951 3.070695 4.023949 2.071552 2.071553 21 22 23 21 C 0.000000 22 H 1.102902 0.000000 23 H 1.094107 1.807796 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): 1.7866117 0.8642425 0.8269900 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 626.5497656829 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.88D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000007 0.000000 -0.000216 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 8161752 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.523192556 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-01 1.59D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.47D-02 4.66D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-04 2.40D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.58D-07 6.39D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D-10 1.49D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-13 4.41D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001264253 -0.000036763 0.000347838 2 6 0.002580985 -0.000070781 0.001110981 3 6 0.002583315 0.000070850 0.001112668 4 6 0.001265045 0.000036780 0.000348751 5 1 0.000105995 -0.000000782 0.000026712 6 1 0.000106121 0.000000809 0.000026832 7 6 0.001807084 -0.000006431 0.000649308 8 1 0.000147408 0.000026911 -0.000046440 9 1 0.000055835 -0.000010396 0.000088637 10 6 0.001809811 0.000006872 0.000651471 11 1 0.000147650 -0.000026340 -0.000045945 12 1 0.000056456 0.000010004 0.000088914 13 1 0.000299228 -0.000001386 0.000143609 14 1 0.000298811 0.000001343 0.000143398 15 6 -0.003447625 0.000042789 -0.001640629 16 1 -0.000364053 -0.000004461 -0.000192711 17 6 -0.003448121 -0.000042232 -0.001640718 18 1 -0.000364236 0.000004571 -0.000192764 19 8 -0.001193169 0.000194067 0.000247310 20 8 -0.001192751 -0.000196064 0.000246443 21 6 -0.002078288 0.000000371 -0.001071031 22 1 -0.000076213 0.000000234 -0.000291118 23 1 -0.000363538 0.000000035 -0.000111514 ------------------------------------------------------------------- Cartesian Forces: Max 0.003448121 RMS 0.000972164 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 = 0.000000067 at pt 68 Maximum DWI gradient std dev = 0.004225950 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 6.32410 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.204425 -0.730884 -0.693854 2 6 0 1.591183 -1.427070 0.274785 3 6 0 1.589952 1.427103 0.277297 4 6 0 2.203726 0.733160 -0.692610 5 1 0 2.694881 -1.247844 -1.516088 6 1 0 2.693573 1.251985 -1.514033 7 6 0 0.913001 -0.781488 1.459247 8 1 0 -0.113278 -1.163875 1.507988 9 1 0 1.401426 -1.152626 2.371914 10 6 0 0.912732 0.778836 1.460847 11 1 0 -0.113648 1.160749 1.511083 12 1 0 1.401657 1.148288 2.373938 13 1 0 1.579740 2.515769 0.250203 14 1 0 1.581991 -2.515697 0.245799 15 6 0 -1.129713 0.665055 -1.206727 16 1 0 -0.640578 1.393601 -1.830039 17 6 0 -1.129489 -0.663220 -1.207943 18 1 0 -0.640074 -1.390465 -1.832555 19 8 0 -1.860475 -1.152208 -0.127870 20 8 0 -1.860850 1.151832 -0.125764 21 6 0 -2.517419 -0.000778 0.402792 22 1 0 -3.573545 -0.000660 0.084166 23 1 0 -2.440621 -0.001764 1.493848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341269 0.000000 3 C 2.444917 2.854174 0.000000 4 C 1.464044 2.444924 1.341266 0.000000 5 H 1.088055 2.111279 3.404767 2.200846 0.000000 6 H 2.200847 3.404771 2.111281 1.088055 2.499830 7 C 2.511211 1.509853 2.594830 2.930975 3.499315 8 H 3.226040 2.120200 3.335979 3.716164 4.127692 9 H 3.197125 2.123506 3.328357 3.686622 4.098616 10 C 2.930949 2.594813 1.509857 2.511201 4.018162 11 H 3.716650 3.336418 2.120242 3.226348 4.780473 12 H 3.686064 3.327886 2.123463 3.196773 4.748281 13 H 3.438347 3.942932 1.089052 2.110912 4.304429 14 H 2.110908 1.089052 3.942934 3.438348 2.439308 15 C 3.650775 3.738333 3.190552 3.373540 4.287471 16 H 3.728055 4.167400 3.068755 3.133687 4.266273 17 C 3.373996 3.191239 3.737747 3.650448 3.881050 18 H 3.134144 3.069321 4.166916 3.727796 3.352972 19 O 4.125684 3.485918 4.326945 4.515671 4.763147 20 O 4.515950 4.327552 3.485149 4.125213 5.333492 21 C 4.902193 4.351012 4.350297 4.901814 5.692569 22 H 5.875668 5.361473 5.360737 5.875264 6.588584 23 H 5.185953 4.446690 4.446029 5.185622 6.081597 6 7 8 9 10 6 H 0.000000 7 C 4.018189 0.000000 8 H 4.779895 1.096286 0.000000 9 H 4.748934 1.099666 1.743796 0.000000 10 C 3.499310 1.560325 2.197508 2.190755 0.000000 11 H 4.127970 2.197494 2.324626 2.896236 1.096283 12 H 4.098306 2.190771 2.896721 2.300914 1.099672 13 H 2.439324 3.574666 4.241240 4.241530 2.219797 14 H 4.304422 2.219794 2.508880 2.531982 3.574660 15 C 3.880262 3.656854 3.427506 4.745240 3.361618 16 H 3.352086 4.238398 4.238060 5.320664 3.690615 17 C 4.286899 3.361496 2.942724 4.411398 3.656861 18 H 4.265818 3.690373 3.389408 4.679942 4.238345 19 O 5.333006 3.216915 2.393505 4.109613 3.734117 20 O 4.762362 3.734198 3.329512 4.710771 3.217019 21 C 5.691930 3.673334 2.890354 4.534484 3.673310 22 H 6.587877 4.757061 3.918390 5.595637 4.757051 23 H 6.081051 3.443247 2.601390 4.105705 3.443167 11 12 13 14 15 11 H 0.000000 12 H 1.743795 0.000000 13 H 2.508678 2.532187 0.000000 14 H 4.241744 4.241023 5.031469 0.000000 15 C 2.943568 4.411633 3.590114 4.424969 0.000000 16 H 3.390424 4.680206 3.242913 4.952931 1.076359 17 C 3.428105 4.745328 4.424035 3.591262 1.328275 18 H 4.238601 5.320575 4.952184 3.243960 2.203763 19 O 3.329766 4.710927 5.043023 3.721465 2.236156 20 O 2.394173 4.110045 3.720126 5.044004 1.392837 21 C 2.890600 4.534856 4.810717 4.811925 2.227019 22 H 3.918654 5.596049 5.737275 5.738561 2.842868 23 H 2.601257 4.106127 4.903869 4.904986 3.075099 16 17 18 19 20 16 H 0.000000 17 C 2.203758 0.000000 18 H 2.784067 1.076361 0.000000 19 O 3.296464 1.392842 2.110000 0.000000 20 O 2.109993 2.236161 3.296469 2.304041 0.000000 21 C 3.233010 2.227026 3.233022 1.427925 1.427923 22 H 3.769673 2.842875 3.769699 2.075001 2.075002 23 H 4.029320 3.075104 4.029320 2.071246 2.071246 21 22 23 21 C 0.000000 22 H 1.103143 0.000000 23 H 1.093756 1.808513 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): 1.7839039 0.8569165 0.8208934 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 625.4589641512 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000019 0.000000 -0.000216 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.523817152 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-01 1.60D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.46D-02 4.66D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-04 2.42D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-07 6.46D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D-10 1.48D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-13 4.30D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 0.001229744 -0.000028964 0.000344396 2 6 0.002294762 -0.000052982 0.000955637 3 6 0.002296481 0.000053079 0.000956890 4 6 0.001230187 0.000029064 0.000345015 5 1 0.000101192 -0.000000472 0.000025683 6 1 0.000101251 0.000000502 0.000025755 7 6 0.001710748 -0.000005429 0.000606917 8 1 0.000139923 0.000022793 -0.000027792 9 1 0.000068665 -0.000008917 0.000077204 10 6 0.001713636 0.000005804 0.000609023 11 1 0.000140183 -0.000022262 -0.000027253 12 1 0.000069365 0.000008546 0.000077439 13 1 0.000257259 -0.000001313 0.000119478 14 1 0.000256954 0.000001284 0.000119323 15 6 -0.003104103 0.000040343 -0.001418830 16 1 -0.000331502 -0.000004426 -0.000168596 17 6 -0.003104714 -0.000039974 -0.001419062 18 1 -0.000331687 0.000004515 -0.000168653 19 8 -0.001190338 0.000184454 0.000177018 20 8 -0.001189545 -0.000186277 0.000176538 21 6 -0.001955087 0.000000374 -0.001011153 22 1 -0.000067672 0.000000229 -0.000265716 23 1 -0.000335700 0.000000029 -0.000109261 ------------------------------------------------------------------- Cartesian Forces: Max 0.003104714 RMS 0.000885282 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 = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.004471348 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 6.58761 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.210983 -0.731017 -0.692047 2 6 0 1.602870 -1.427320 0.279596 3 6 0 1.601647 1.427353 0.282115 4 6 0 2.210286 0.733293 -0.690800 5 1 0 2.701257 -1.247880 -1.514443 6 1 0 2.699951 1.252022 -1.512384 7 6 0 0.921991 -0.781478 1.462371 8 1 0 -0.105057 -1.162666 1.506673 9 1 0 1.406339 -1.153289 2.376911 10 6 0 0.921738 0.778828 1.463983 11 1 0 -0.105405 1.159571 1.509806 12 1 0 1.406614 1.148926 2.378945 13 1 0 1.595105 2.516093 0.257220 14 1 0 1.597340 -2.516020 0.252808 15 6 0 -1.145553 0.665151 -1.213941 16 1 0 -0.660309 1.393683 -1.840541 17 6 0 -1.145333 -0.663314 -1.215159 18 1 0 -0.659816 -1.390543 -1.843063 19 8 0 -1.865329 -1.151570 -0.127215 20 8 0 -1.865700 1.151187 -0.125110 21 6 0 -2.527545 -0.000776 0.397486 22 1 0 -3.580369 -0.000645 0.067369 23 1 0 -2.461182 -0.001764 1.488887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341167 0.000000 3 C 2.445167 2.854674 0.000000 4 C 1.464311 2.445173 1.341165 0.000000 5 H 1.088049 2.111215 3.404942 2.201019 0.000000 6 H 2.201019 3.404945 2.111217 1.088049 2.499903 7 C 2.511088 1.509856 2.594971 2.930936 3.499249 8 H 3.222535 2.119617 3.334754 3.712730 4.124294 9 H 3.200667 2.124252 3.329570 3.690038 4.102243 10 C 2.930913 2.594957 1.509859 2.511079 4.018115 11 H 3.713238 3.335210 2.119661 3.222857 4.776950 12 H 3.689470 3.329088 2.124208 3.200309 4.751763 13 H 3.438624 3.943484 1.089044 2.110821 4.304631 14 H 2.110816 1.089044 3.943485 3.438624 2.439260 15 C 3.672600 3.763365 3.219665 3.397054 4.306731 16 H 3.752027 4.192257 3.102136 3.162015 4.287694 17 C 3.397512 3.220345 3.762794 3.672281 3.902249 18 H 3.162484 3.102706 4.191794 3.751784 3.380112 19 O 4.136693 3.502848 4.340314 4.525592 4.773614 20 O 4.525865 4.340906 3.502084 4.136219 5.342552 21 C 4.916704 4.371414 4.370708 4.916327 5.705358 22 H 5.886417 5.380187 5.379459 5.886015 6.596707 23 H 5.207438 4.473378 4.472724 5.207107 6.101112 6 7 8 9 10 6 H 0.000000 7 C 4.018138 0.000000 8 H 4.776347 1.096401 0.000000 9 H 4.752428 1.099645 1.744053 0.000000 10 C 3.499245 1.560307 2.196708 2.191199 0.000000 11 H 4.124585 2.196694 2.322239 2.895956 1.096398 12 H 4.101925 2.191216 2.896457 2.302216 1.099652 13 H 2.439274 3.574835 4.240866 4.241826 2.219862 14 H 4.304625 2.219860 2.510359 2.530876 3.574830 15 C 3.901459 3.678332 3.438791 4.765826 3.384950 16 H 3.379216 4.259605 4.248184 5.342753 3.714942 17 C 4.306166 3.384813 2.956331 4.433292 3.678363 18 H 4.287252 3.714697 3.403001 4.704622 4.259581 19 O 5.342072 3.230001 2.401722 4.120008 3.745142 20 O 4.772825 3.745199 3.334140 4.719847 3.230120 21 C 5.704719 3.693613 2.906670 4.552126 3.693609 22 H 6.595999 4.777758 3.936963 5.615142 4.777768 23 H 6.100565 3.471961 2.626658 4.131865 3.471900 11 12 13 14 15 11 H 0.000000 12 H 1.744052 0.000000 13 H 2.510151 2.531085 0.000000 14 H 4.241386 4.241305 5.032116 0.000000 15 C 2.957221 4.433557 3.619600 4.449119 0.000000 16 H 3.404050 4.704906 3.278307 4.976431 1.076498 17 C 3.439447 4.765945 4.448205 3.620732 1.328466 18 H 4.248786 5.342695 4.975707 3.279349 2.203999 19 O 3.334448 4.720035 5.057089 3.741152 2.235963 20 O 2.402427 4.120477 3.739828 5.058050 1.392981 21 C 2.906961 4.552538 4.832240 4.833432 2.224872 22 H 3.937270 5.615594 5.758085 5.759354 2.830789 23 H 2.626560 4.132328 4.930524 4.931630 3.079113 16 17 18 19 20 16 H 0.000000 17 C 2.203994 0.000000 18 H 2.784227 1.076500 0.000000 19 O 3.296343 1.392987 2.110570 0.000000 20 O 2.110563 2.235967 3.296348 2.302759 0.000000 21 C 3.231075 2.224880 3.231087 1.427644 1.427643 22 H 3.756463 2.830796 3.756486 2.074572 2.074573 23 H 4.034291 3.079118 4.034292 2.070961 2.070962 21 22 23 21 C 0.000000 22 H 1.103365 0.000000 23 H 1.093418 1.809225 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): 1.7814393 0.8495379 0.8146902 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 624.3650919339 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.90D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000036 0.000000 -0.000210 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.524383903 A.U. after 10 cycles NFock= 10 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.60D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.46D-02 4.67D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 2.43D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-07 6.52D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D-10 1.49D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-13 4.19D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.001190914 -0.000022657 0.000335331 2 6 0.002042982 -0.000040083 0.000819783 3 6 0.002044173 0.000040217 0.000820648 4 6 0.001191024 0.000022816 0.000335668 5 1 0.000096828 -0.000000268 0.000024632 6 1 0.000096823 0.000000299 0.000024656 7 6 0.001606444 -0.000004649 0.000559089 8 1 0.000131643 0.000019078 -0.000013879 9 1 0.000076681 -0.000007595 0.000067058 10 6 0.001609440 0.000004991 0.000561135 11 1 0.000131918 -0.000018581 -0.000013311 12 1 0.000077434 0.000007247 0.000067255 13 1 0.000221560 -0.000001034 0.000099084 14 1 0.000221358 0.000001020 0.000098983 15 6 -0.002777772 0.000036592 -0.001216313 16 1 -0.000298665 -0.000004284 -0.000145411 17 6 -0.002778495 -0.000036389 -0.001216675 18 1 -0.000298848 0.000004352 -0.000145472 19 8 -0.001196838 0.000170097 0.000105917 20 8 -0.001195704 -0.000171765 0.000105800 21 6 -0.001826241 0.000000356 -0.000933644 22 1 -0.000061906 0.000000219 -0.000236451 23 1 -0.000304754 0.000000021 -0.000103882 ------------------------------------------------------------------- Cartesian Forces: Max 0.002778495 RMS 0.000804783 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 = 0.000000051 at pt 69 Maximum DWI gradient std dev = 0.004653990 at pt 71 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 = 0.26351 NET REACTION COORDINATE UP TO THIS POINT = 6.85111 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.217984 -0.731135 -0.690110 2 6 0 1.614382 -1.427532 0.284150 3 6 0 1.613164 1.427566 0.286673 4 6 0 2.217287 0.733412 -0.688862 5 1 0 2.708014 -1.247902 -1.512703 6 1 0 2.706705 1.252047 -1.510644 7 6 0 0.931280 -0.781473 1.465532 8 1 0 -0.096468 -1.161534 1.506045 9 1 0 1.412123 -1.153895 2.381649 10 6 0 0.931044 0.778825 1.467156 11 1 0 -0.096791 1.158472 1.509221 12 1 0 1.412451 1.149506 2.383691 13 1 0 1.609753 2.516354 0.263646 14 1 0 1.611977 -2.516281 0.259228 15 6 0 -1.161173 0.665249 -1.220744 16 1 0 -0.679801 1.393785 -1.850536 17 6 0 -1.160958 -0.663411 -1.221964 18 1 0 -0.679320 -1.390640 -1.853064 19 8 0 -1.870732 -1.150932 -0.126819 20 8 0 -1.871096 1.150541 -0.124714 21 6 0 -2.537958 -0.000774 0.392136 22 1 0 -3.587468 -0.000630 0.050983 23 1 0 -2.481631 -0.001765 1.483783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341077 0.000000 3 C 2.445384 2.855100 0.000000 4 C 1.464548 2.445389 1.341075 0.000000 5 H 1.088043 2.111156 3.405082 2.201167 0.000000 6 H 2.201167 3.405085 2.111158 1.088043 2.499951 7 C 2.510963 1.509862 2.595097 2.930888 3.499175 8 H 3.219476 2.119148 3.333639 3.709703 4.121337 9 H 3.203723 2.124920 3.330658 3.693001 4.105381 10 C 2.930868 2.595084 1.509865 2.510955 4.018060 11 H 3.710237 3.334115 2.119194 3.219814 4.773845 12 H 3.692418 3.330161 2.124874 3.203354 4.754781 13 H 3.438863 3.943942 1.089036 2.110746 4.304790 14 H 2.110742 1.089037 3.943943 3.438863 2.439225 15 C 3.694613 3.787894 3.248135 3.420751 4.326199 16 H 3.776113 4.216632 3.134723 3.190407 4.309284 17 C 3.421214 3.248811 3.787338 3.694300 3.923659 18 H 3.190891 3.135302 4.216189 3.775884 3.407382 19 O 4.148629 3.520145 4.353982 4.536358 4.784871 20 O 4.536624 4.354560 3.519383 4.148149 5.352317 21 C 4.931903 4.391950 4.391252 4.931525 5.718738 22 H 5.897977 5.399042 5.398321 5.897573 6.605596 23 H 5.229166 4.499917 4.499268 5.228834 6.120801 6 7 8 9 10 6 H 0.000000 7 C 4.018080 0.000000 8 H 4.773213 1.096518 0.000000 9 H 4.755465 1.099627 1.744302 0.000000 10 C 3.499172 1.560298 2.195970 2.191607 0.000000 11 H 4.121642 2.195956 2.320007 2.895685 1.096515 12 H 4.105053 2.191625 2.896205 2.303402 1.099634 13 H 2.439238 3.574985 4.240472 4.242136 2.219930 14 H 4.304785 2.219928 2.511708 2.529962 3.574980 15 C 3.922863 3.699654 3.450523 4.786269 3.408090 16 H 3.406470 4.280611 4.258704 5.364532 3.738994 17 C 4.325637 3.407937 2.970403 4.455036 3.699714 18 H 4.308853 3.738743 3.416990 4.728952 4.280620 19 O 5.351841 3.243971 2.411300 4.131532 3.756949 20 O 4.784075 3.756976 3.339816 4.729885 3.244104 21 C 5.718096 3.714469 2.923873 4.570667 3.714487 22 H 6.604884 4.798931 3.956259 5.635418 4.798963 23 H 6.120251 3.500891 2.652275 4.158713 3.500850 11 12 13 14 15 11 H 0.000000 12 H 1.744302 0.000000 13 H 2.511493 2.530177 0.000000 14 H 4.241011 4.241597 5.032637 0.000000 15 C 2.971345 4.455334 3.648018 4.472450 0.000000 16 H 3.418075 4.729257 3.312398 4.999196 1.076624 17 C 3.451243 4.786424 4.471553 3.649140 1.328661 18 H 4.259375 5.364508 4.998492 3.313441 2.204244 19 O 3.340185 4.730112 5.071018 3.760648 2.235768 20 O 2.412046 4.132043 3.759333 5.071962 1.393119 21 C 2.924214 4.571123 4.853447 4.854627 2.222725 22 H 3.956615 5.635914 5.778541 5.779800 2.819147 23 H 2.652218 4.159223 4.956721 4.957817 3.082691 16 17 18 19 20 16 H 0.000000 17 C 2.204239 0.000000 18 H 2.784426 1.076626 0.000000 19 O 3.296225 1.393125 2.111124 0.000000 20 O 2.111116 2.235772 3.296229 2.301474 0.000000 21 C 3.229104 2.222732 3.229115 1.427364 1.427362 22 H 3.743620 2.819153 3.743641 2.074124 2.074125 23 H 4.038791 3.082697 4.038792 2.070705 2.070706 21 22 23 21 C 0.000000 22 H 1.103565 0.000000 23 H 1.093100 1.809914 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): 1.7792155 0.8421028 0.8083723 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 623.2666964820 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.92D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000060 0.000000 -0.000196 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.524896674 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.61D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.46D-02 4.68D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 2.45D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-07 6.57D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-10 1.52D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-13 4.08D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 0.001148411 -0.000017567 0.000321902 2 6 0.001821697 -0.000030692 0.000701477 3 6 0.001822448 0.000030864 0.000702007 4 6 0.001148219 0.000017766 0.000321983 5 1 0.000092904 -0.000000139 0.000023624 6 1 0.000092840 0.000000168 0.000023606 7 6 0.001495088 -0.000004000 0.000506368 8 1 0.000122746 0.000015754 -0.000004165 9 1 0.000080424 -0.000006404 0.000057951 10 6 0.001498152 0.000004343 0.000508353 11 1 0.000123035 -0.000015286 -0.000003574 12 1 0.000081211 0.000006078 0.000058117 13 1 0.000191376 -0.000000717 0.000081989 14 1 0.000191262 0.000000716 0.000081938 15 6 -0.002468383 0.000031953 -0.001032052 16 1 -0.000265636 -0.000003978 -0.000123347 17 6 -0.002469192 -0.000031893 -0.001032515 18 1 -0.000265815 0.000004028 -0.000123410 19 8 -0.001209065 0.000151369 0.000035539 20 8 -0.001207638 -0.000152903 0.000035754 21 6 -0.001693396 0.000000320 -0.000841674 22 1 -0.000059186 0.000000205 -0.000204451 23 1 -0.000271502 0.000000013 -0.000095421 ------------------------------------------------------------------- Cartesian Forces: Max 0.002469192 RMS 0.000730198 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 = 0.000000045 at pt 68 Maximum DWI gradient std dev = 0.004690645 at pt 71 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 = 0.26350 NET REACTION COORDINATE UP TO THIS POINT = 7.11461 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.225452 -0.731239 -0.688055 2 6 0 1.625775 -1.427714 0.288462 3 6 0 1.624561 1.427750 0.290987 4 6 0 2.224753 0.733518 -0.686807 5 1 0 2.715217 -1.247916 -1.510855 6 1 0 2.713901 1.252063 -1.508799 7 6 0 0.940818 -0.781471 1.468681 8 1 0 -0.087568 -1.160484 1.505953 9 1 0 1.418636 -1.154445 2.386136 10 6 0 0.940602 0.778826 1.470317 11 1 0 -0.087862 1.157456 1.509179 12 1 0 1.419023 1.150029 2.388186 13 1 0 1.623812 2.516568 0.269539 14 1 0 1.626030 -2.516493 0.265118 15 6 0 -1.176513 0.665345 -1.227105 16 1 0 -0.698868 1.393900 -1.859902 17 6 0 -1.176304 -0.663507 -1.228328 18 1 0 -0.698402 -1.390752 -1.862439 19 8 0 -1.876782 -1.150314 -0.126736 20 8 0 -1.877139 1.149916 -0.124629 21 6 0 -2.548627 -0.000772 0.386859 22 1 0 -3.594928 -0.000614 0.035439 23 1 0 -2.501650 -0.001766 1.478656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340998 0.000000 3 C 2.445573 2.855466 0.000000 4 C 1.464758 2.445578 1.340996 0.000000 5 H 1.088036 2.111102 3.405195 2.201293 0.000000 6 H 2.201293 3.405197 2.111103 1.088037 2.499980 7 C 2.510840 1.509872 2.595212 2.930838 3.499099 8 H 3.216828 2.118783 3.332639 3.707057 4.118783 9 H 3.206354 2.125516 3.331635 3.695567 4.108089 10 C 2.930820 2.595200 1.509875 2.510833 4.018000 11 H 3.707618 3.333138 2.118831 3.217183 4.771129 12 H 3.694964 3.331118 2.125469 3.205973 4.757391 13 H 3.439071 3.944328 1.089029 2.110685 4.304916 14 H 2.110682 1.089029 3.944329 3.439070 2.439200 15 C 3.716771 3.811910 3.275955 3.444586 4.345876 16 H 3.800144 4.240394 3.166354 3.218667 4.330935 17 C 3.445058 3.276631 3.811367 3.716464 3.945286 18 H 3.219169 3.166945 4.239971 3.799930 3.434647 19 O 4.161613 3.537973 4.368102 4.548087 4.797058 20 O 4.548346 4.368665 3.537208 4.161124 5.362924 21 C 4.947812 4.412650 4.411957 4.947433 5.732777 22 H 5.910505 5.418153 5.417435 5.910099 6.615490 23 H 5.250929 4.526094 4.525450 5.250596 6.140502 6 7 8 9 10 6 H 0.000000 7 C 4.018018 0.000000 8 H 4.770465 1.096639 0.000000 9 H 4.758100 1.099611 1.744537 0.000000 10 C 3.499096 1.560298 2.195296 2.191981 0.000000 11 H 4.119104 2.195281 2.317942 2.895423 1.096636 12 H 4.107750 2.192000 2.895966 2.304475 1.099618 13 H 2.439211 3.575120 4.240076 4.242454 2.219998 14 H 4.304911 2.219996 2.512937 2.529211 3.575115 15 C 3.944478 3.720703 3.462522 4.806448 3.430910 16 H 3.433713 4.301195 4.269373 5.385790 3.762518 17 C 4.345315 3.430740 2.984732 4.476503 3.720793 18 H 4.330513 3.762263 3.431065 4.752691 4.301240 19 O 5.362451 3.258876 2.422203 4.144192 3.769591 20 O 4.796249 3.769586 3.346537 4.740903 3.259023 21 C 5.732129 3.735780 2.941788 4.589907 3.735823 22 H 6.614770 4.820467 3.976089 5.656229 4.820522 23 H 6.139946 3.529677 2.677902 4.185789 3.529659 11 12 13 14 15 11 H 0.000000 12 H 1.744537 0.000000 13 H 2.512712 2.529433 0.000000 14 H 4.240639 4.241893 5.033063 0.000000 15 C 2.985730 4.476835 3.675430 4.495005 0.000000 16 H 3.432193 4.753019 3.345108 5.021159 1.076740 17 C 3.463316 4.806642 4.494121 3.676549 1.328853 18 H 4.270121 5.385802 5.020473 3.346157 2.204490 19 O 3.346977 4.741175 5.084999 3.780170 2.235578 20 O 2.422994 4.144747 3.778857 5.085927 1.393248 21 C 2.942186 4.590414 4.874423 4.875596 2.220650 22 H 3.976499 5.656775 5.798814 5.800069 2.808247 23 H 2.677891 4.186353 4.982309 4.983399 3.085801 16 17 18 19 20 16 H 0.000000 17 C 2.204485 0.000000 18 H 2.784653 1.076741 0.000000 19 O 3.296114 1.393254 2.111647 0.000000 20 O 2.111640 2.235582 3.296119 2.300231 0.000000 21 C 3.227174 2.220657 3.227184 1.427096 1.427094 22 H 3.731507 2.808251 3.731526 2.073676 2.073677 23 H 4.042756 3.085807 4.042759 2.070484 2.070485 21 22 23 21 C 0.000000 22 H 1.103740 0.000000 23 H 1.092808 1.810562 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): 1.7772333 0.8346086 0.8019327 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 622.1625544887 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.93D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000091 0.000000 -0.000175 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.525359134 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.61D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-02 4.69D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 2.46D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-07 6.61D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-10 1.54D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-13 4.00D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001103044 -0.000013463 0.000305411 2 6 0.001627250 -0.000023755 0.000598768 3 6 0.001627627 0.000023965 0.000599007 4 6 0.001102586 0.000013686 0.000305271 5 1 0.000089403 -0.000000062 0.000022713 6 1 0.000089288 0.000000089 0.000022658 7 6 0.001377994 -0.000003440 0.000449739 8 1 0.000113415 0.000012835 0.000001904 9 1 0.000080482 -0.000005324 0.000049716 10 6 0.001381119 0.000003806 0.000451684 11 1 0.000113721 -0.000012386 0.000002530 12 1 0.000081297 0.000005018 0.000049857 13 1 0.000165956 -0.000000446 0.000067763 14 1 0.000165916 0.000000457 0.000067756 15 6 -0.002177042 0.000026833 -0.000865510 16 1 -0.000232750 -0.000003515 -0.000102657 17 6 -0.002177906 -0.000026892 -0.000866043 18 1 -0.000232928 0.000003548 -0.000102727 19 8 -0.001222303 0.000129188 -0.000031406 20 8 -0.001220642 -0.000130604 -0.000030905 21 6 -0.001558997 0.000000272 -0.000739926 22 1 -0.000059341 0.000000186 -0.000171265 23 1 -0.000237190 0.000000003 -0.000084338 ------------------------------------------------------------------- Cartesian Forces: Max 0.002177906 RMS 0.000661353 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 = 0.000000042 at pt 68 Maximum DWI gradient std dev = 0.004512766 at pt 47 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 = 0.26349 NET REACTION COORDINATE UP TO THIS POINT = 7.37811 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.233410 -0.731333 -0.685892 2 6 0 1.637105 -1.427873 0.292544 3 6 0 1.635893 1.427910 0.295070 4 6 0 2.232706 0.733613 -0.684646 5 1 0 2.722938 -1.247923 -1.508877 6 1 0 2.721610 1.252073 -1.506827 7 6 0 0.950542 -0.781473 1.471761 8 1 0 -0.078428 -1.159519 1.506230 9 1 0 1.425707 -1.154943 2.390375 10 6 0 0.950350 0.778832 1.473412 11 1 0 -0.078689 1.156529 1.509514 12 1 0 1.426165 1.150498 2.392431 13 1 0 1.637403 2.516746 0.274956 14 1 0 1.639620 -2.516670 0.270535 15 6 0 -1.191507 0.665436 -1.232993 16 1 0 -0.717310 1.394022 -1.868519 17 6 0 -1.191305 -0.663598 -1.234220 18 1 0 -0.716859 -1.390872 -1.871064 19 8 0 -1.883571 -1.149740 -0.127013 20 8 0 -1.883918 1.149334 -0.124902 21 6 0 -2.559522 -0.000770 0.381770 22 1 0 -3.602843 -0.000599 0.021147 23 1 0 -2.520932 -0.001768 1.473638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340926 0.000000 3 C 2.445740 2.855785 0.000000 4 C 1.464947 2.445744 1.340925 0.000000 5 H 1.088030 2.111050 3.405287 2.201402 0.000000 6 H 2.201402 3.405289 2.111051 1.088030 2.499997 7 C 2.510723 1.509885 2.595319 2.930789 3.499023 8 H 3.214550 2.118514 3.331756 3.704757 4.116592 9 H 3.208621 2.126047 3.332509 3.697790 4.110428 10 C 2.930773 2.595308 1.509888 2.510716 4.017941 11 H 3.705351 3.332281 2.118564 3.214925 4.768772 12 H 3.697161 3.331968 2.125997 3.208224 4.759647 13 H 3.439253 3.944657 1.089022 2.110635 4.305018 14 H 2.110632 1.089022 3.944658 3.439253 2.439180 15 C 3.739029 3.835395 3.303110 3.468512 4.365769 16 H 3.823936 4.263397 3.196847 3.246582 4.352531 17 C 3.468994 3.303790 3.834864 3.738728 3.967136 18 H 3.247108 3.197454 4.262993 3.823736 3.461765 19 O 4.175756 3.556479 4.382814 4.560889 4.810313 20 O 4.561141 4.383362 3.555706 4.175253 5.374510 21 C 4.964455 4.433538 4.432848 4.964072 5.747549 22 H 5.924164 5.437630 5.436913 5.923753 6.626635 23 H 5.272532 4.551706 4.551065 5.272196 6.160071 6 7 8 9 10 6 H 0.000000 7 C 4.017957 0.000000 8 H 4.768071 1.096762 0.000000 9 H 4.760386 1.099597 1.744751 0.000000 10 C 3.499020 1.560306 2.194690 2.192321 0.000000 11 H 4.116931 2.194674 2.316050 2.895173 1.096759 12 H 4.110074 2.192342 2.895743 2.305442 1.099605 13 H 2.439191 3.575244 4.239697 4.242772 2.220064 14 H 4.305013 2.220063 2.514058 2.528593 3.575239 15 C 3.966310 3.741339 3.474586 4.826219 3.453265 16 H 3.460801 4.321109 4.279914 5.406286 3.785241 17 C 4.365204 3.453076 2.999082 4.497539 3.741465 18 H 4.352113 3.784980 3.444884 4.775575 4.321194 19 O 5.374037 3.274736 2.434362 4.157955 3.783101 20 O 4.809486 3.783057 3.354279 4.752887 3.274898 21 C 5.746892 3.757410 2.960225 4.609627 3.757481 22 H 6.625903 4.842248 3.996256 5.677329 4.842329 23 H 6.159508 3.557960 2.703197 4.212622 3.557968 11 12 13 14 15 11 H 0.000000 12 H 1.744753 0.000000 13 H 2.513821 2.528825 0.000000 14 H 4.240288 4.242184 5.033418 0.000000 15 C 3.000147 4.497909 3.701890 4.516821 0.000000 16 H 3.446062 4.775927 3.376339 5.042240 1.076844 17 C 3.475464 4.826457 4.515947 3.703012 1.329034 18 H 4.280750 5.406338 5.041569 3.377404 2.204728 19 O 3.354801 4.753213 5.099210 3.799923 2.235398 20 O 2.435204 4.158559 3.798605 5.100125 1.393361 21 C 2.960688 4.610192 4.895249 4.896419 2.218728 22 H 3.996729 5.677933 5.819073 5.820329 2.798394 23 H 2.703237 4.213249 5.007145 5.008231 3.088427 16 17 18 19 20 16 H 0.000000 17 C 2.204723 0.000000 18 H 2.784895 1.076846 0.000000 19 O 3.296017 1.393367 2.112126 0.000000 20 O 2.112118 2.235402 3.296021 2.299075 0.000000 21 C 3.225366 2.218734 3.225376 1.426850 1.426848 22 H 3.720497 2.798398 3.720514 2.073252 2.073253 23 H 4.046145 3.088433 4.046149 2.070302 2.070303 21 22 23 21 C 0.000000 22 H 1.103888 0.000000 23 H 1.092550 1.811149 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): 1.7754977 0.8270576 0.7953691 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 621.0522576965 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000127 0.000000 -0.000147 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.525775037 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.62D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-02 4.70D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 2.47D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-07 6.64D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-10 1.62D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-13 3.98D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001055863 -0.000010129 0.000287128 2 6 0.001456296 -0.000018531 0.000509768 3 6 0.001456334 0.000018757 0.000509725 4 6 0.001055120 0.000010411 0.000286851 5 1 0.000086305 -0.000000029 0.000021920 6 1 0.000086145 0.000000043 0.000021831 7 6 0.001257132 -0.000002939 0.000390657 8 1 0.000103865 0.000010338 0.000004920 9 1 0.000077513 -0.000004362 0.000042262 10 6 0.001260364 0.000003391 0.000392569 11 1 0.000104212 -0.000009909 0.000005609 12 1 0.000078369 0.000004053 0.000042380 13 1 0.000144610 -0.000000260 0.000055997 14 1 0.000144632 0.000000240 0.000056031 15 6 -0.001906060 0.000021612 -0.000716442 16 1 -0.000200850 -0.000002984 -0.000083699 17 6 -0.001906895 -0.000021651 -0.000717151 18 1 -0.000201013 0.000002941 -0.000083804 19 8 -0.001231211 0.000105001 -0.000091233 20 8 -0.001229282 -0.000106411 -0.000090607 21 6 -0.001426310 0.000000290 -0.000634412 22 1 -0.000061687 0.000000147 -0.000138751 23 1 -0.000203451 -0.000000021 -0.000071548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906895 RMS 0.000598275 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.004092691 at pt 47 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 = 0.26349 NET REACTION COORDINATE UP TO THIS POINT = 7.64159 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.241881 -0.731416 -0.683628 2 6 0 1.648414 -1.428011 0.296404 3 6 0 1.647200 1.428052 0.298929 4 6 0 2.241171 0.733698 -0.682386 5 1 0 2.731255 -1.247927 -1.506745 6 1 0 2.729909 1.252079 -1.504706 7 6 0 0.960375 -0.781478 1.474708 8 1 0 -0.069132 -1.158642 1.506692 9 1 0 1.433149 -1.155391 2.394360 10 6 0 0.960210 0.778840 1.476375 11 1 0 -0.069354 1.155694 1.510047 12 1 0 1.433692 1.150913 2.396420 13 1 0 1.650635 2.516895 0.279945 14 1 0 1.652858 -2.516818 0.275529 15 6 0 -1.206091 0.665516 -1.238377 16 1 0 -0.734938 1.394142 -1.876277 17 6 0 -1.205896 -0.663680 -1.239608 18 1 0 -0.734503 -1.390992 -1.878833 19 8 0 -1.891158 -1.149230 -0.127676 20 8 0 -1.891493 1.148817 -0.125560 21 6 0 -2.570613 -0.000768 0.376974 22 1 0 -3.611298 -0.000584 0.008447 23 1 0 -2.539229 -0.001771 1.468851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340863 0.000000 3 C 2.445887 2.856064 0.000000 4 C 1.465114 2.445890 1.340861 0.000000 5 H 1.088022 2.111001 3.405363 2.201497 0.000000 6 H 2.201497 3.405365 2.111001 1.088023 2.500007 7 C 2.510613 1.509901 2.595420 2.930742 3.498950 8 H 3.212601 2.118329 3.330986 3.702771 4.114723 9 H 3.210579 2.126518 3.333290 3.699719 4.112452 10 C 2.930728 2.595410 1.509903 2.510607 4.017884 11 H 3.703404 3.331544 2.118382 3.213000 4.766743 12 H 3.699058 3.332720 2.126466 3.210162 4.761597 13 H 3.439414 3.944942 1.089015 2.110594 4.305100 14 H 2.110590 1.089015 3.944943 3.439413 2.439164 15 C 3.761340 3.858317 3.329570 3.492476 4.385884 16 H 3.847318 4.285494 3.226027 3.273956 4.373966 17 C 3.492974 3.330258 3.857797 3.761042 3.989218 18 H 3.274511 3.226657 4.285109 3.847133 3.488610 19 O 4.191141 3.575770 4.398221 4.574851 4.824756 20 O 4.575096 4.398754 3.574984 4.190620 5.387194 21 C 4.981850 4.454627 4.453938 4.981461 5.763125 22 H 5.939090 5.457567 5.456847 5.938671 6.639251 23 H 5.293823 4.576587 4.575948 5.293483 6.179408 6 7 8 9 10 6 H 0.000000 7 C 4.017899 0.000000 8 H 4.765997 1.096887 0.000000 9 H 4.762375 1.099585 1.744940 0.000000 10 C 3.498947 1.560320 2.194152 2.192629 0.000000 11 H 4.115082 2.194135 2.314338 2.894933 1.096884 12 H 4.112080 2.192651 2.895538 2.306305 1.099593 13 H 2.439174 3.575358 4.239350 4.243082 2.220128 14 H 4.305096 2.220127 2.515085 2.528082 3.575354 15 C 3.988368 3.761409 3.486493 4.845418 3.474994 16 H 3.487608 4.340105 4.290044 5.425778 3.806888 17 C 4.385313 3.474784 3.013202 4.517972 3.761575 18 H 4.373550 3.806620 3.458104 4.797333 4.340236 19 O 5.386720 3.291522 2.447657 4.172736 3.797464 20 O 4.823905 3.797374 3.362977 4.765776 3.291700 21 C 5.762454 3.779208 2.978984 4.629592 3.779311 22 H 6.638501 4.864146 4.016563 5.698475 4.864258 23 H 6.178834 3.585416 2.727849 4.238773 3.585455 11 12 13 14 15 11 H 0.000000 12 H 1.744942 0.000000 13 H 2.514833 2.528328 0.000000 14 H 4.239975 4.242460 5.033715 0.000000 15 C 3.014346 4.518386 3.727437 4.537923 0.000000 16 H 3.459343 4.797713 3.405998 5.062355 1.076939 17 C 3.487472 4.845707 4.537056 3.728570 1.329198 18 H 4.290983 5.425876 5.061698 3.407088 2.204950 19 O 3.363597 4.766166 5.113798 3.820068 2.235236 20 O 2.448561 4.173396 3.818736 5.114702 1.393455 21 C 2.979523 4.630226 4.915993 4.917165 2.217028 22 H 4.017107 5.699147 5.839465 5.840728 2.789853 23 H 2.727949 4.239477 5.031118 5.032204 3.090568 16 17 18 19 20 16 H 0.000000 17 C 2.204945 0.000000 18 H 2.785135 1.076940 0.000000 19 O 3.295936 1.393462 2.112545 0.000000 20 O 2.112538 2.235240 3.295940 2.298048 0.000000 21 C 3.223758 2.217035 3.223769 1.426638 1.426636 22 H 3.710915 2.789856 3.710931 2.072873 2.072875 23 H 4.048941 3.090575 4.048945 2.070159 2.070160 21 22 23 21 C 0.000000 22 H 1.104009 0.000000 23 H 1.092329 1.811660 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): 1.7740184 0.8194608 0.7886872 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 619.9367708293 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.96D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000168 0.000000 -0.000114 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.526148380 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.62D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-02 4.72D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 2.48D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-07 6.67D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-10 1.71D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-13 3.97D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001008075 -0.000007567 0.000268187 2 6 0.001305630 -0.000014647 0.000432657 3 6 0.001305293 0.000014930 0.000432373 4 6 0.001007128 0.000007797 0.000267647 5 1 0.000083570 0.000000002 0.000021268 6 1 0.000083360 0.000000021 0.000021149 7 6 0.001135172 -0.000002685 0.000330841 8 1 0.000094285 0.000008304 0.000005499 9 1 0.000072234 -0.000003490 0.000035519 10 6 0.001138599 0.000003105 0.000332880 11 1 0.000094644 -0.000007836 0.000006282 12 1 0.000073173 0.000003192 0.000035631 13 1 0.000126681 -0.000000119 0.000046315 14 1 0.000126768 0.000000157 0.000046386 15 6 -0.001658320 0.000016576 -0.000584951 16 1 -0.000170931 -0.000002339 -0.000066877 17 6 -0.001659283 -0.000016843 -0.000585564 18 1 -0.000171135 0.000002360 -0.000066963 19 8 -0.001230385 0.000080956 -0.000140148 20 8 -0.001228395 -0.000082155 -0.000139157 21 6 -0.001299158 0.000000146 -0.000531880 22 1 -0.000064988 0.000000150 -0.000108761 23 1 -0.000172016 -0.000000015 -0.000058330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659283 RMS 0.000541016 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 = 0.000000046 at pt 67 Maximum DWI gradient std dev = 0.003471560 at pt 35 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 = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 7.90507 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.250885 -0.731489 -0.681271 2 6 0 1.659725 -1.428134 0.300043 3 6 0 1.658506 1.428176 0.302565 4 6 0 2.250164 0.733774 -0.680035 5 1 0 2.740242 -1.247929 -1.504432 6 1 0 2.738870 1.252083 -1.502409 7 6 0 0.970223 -0.781485 1.477452 8 1 0 -0.059779 -1.157851 1.507153 9 1 0 1.440761 -1.155793 2.398077 10 6 0 0.970091 0.778852 1.479139 11 1 0 -0.059952 1.154952 1.510599 12 1 0 1.441409 1.151277 2.400140 13 1 0 1.663592 2.517023 0.284544 14 1 0 1.665828 -2.516943 0.280138 15 6 0 -1.220205 0.665586 -1.243229 16 1 0 -0.751603 1.394254 -1.883100 17 6 0 -1.220019 -0.663753 -1.244467 18 1 0 -0.751188 -1.391104 -1.885669 19 8 0 -1.899561 -1.148802 -0.128722 20 8 0 -1.899882 1.148381 -0.126598 21 6 0 -2.581880 -0.000767 0.372541 22 1 0 -3.620349 -0.000569 -0.002469 23 1 0 -2.556405 -0.001775 1.464390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340806 0.000000 3 C 2.446018 2.856311 0.000000 4 C 1.465264 2.446020 1.340804 0.000000 5 H 1.088015 2.110954 3.405427 2.201580 0.000000 6 H 2.201580 3.405429 2.110954 1.088015 2.500013 7 C 2.510513 1.509920 2.595515 2.930701 3.498881 8 H 3.210942 2.118221 3.330327 3.701064 4.113135 9 H 3.212276 2.126937 3.333989 3.701401 4.114210 10 C 2.930689 2.595505 1.509922 2.510508 4.017832 11 H 3.701746 3.330926 2.118277 3.211371 4.765012 12 H 3.700696 3.333380 2.126881 3.211832 4.763280 13 H 3.439556 3.945189 1.089008 2.110559 4.305169 14 H 2.110555 1.089008 3.945190 3.439555 2.439150 15 C 3.783659 3.880638 3.355294 3.516433 4.406235 16 H 3.870156 4.306563 3.253753 3.300637 4.395168 17 C 3.516952 3.355997 3.880127 3.783363 4.011548 18 H 3.301228 3.254414 4.306198 3.869984 3.515100 19 O 4.207809 3.595884 4.414370 4.590017 4.840473 20 O 4.590254 4.414890 3.595079 4.207264 5.401063 21 C 5.000008 4.475918 4.475226 4.999611 5.779570 22 H 5.955367 5.478014 5.477286 5.954937 6.653490 23 H 5.314732 4.600647 4.600008 5.314386 6.198490 6 7 8 9 10 6 H 0.000000 7 C 4.017845 0.000000 8 H 4.764209 1.097013 0.000000 9 H 4.764110 1.099574 1.745099 0.000000 10 C 3.498879 1.560339 2.193681 2.192905 0.000000 11 H 4.113522 2.193661 2.312805 2.894702 1.097009 12 H 4.113812 2.192929 2.895352 2.307071 1.099583 13 H 2.439160 3.575465 4.239043 4.243378 2.220189 14 H 4.305165 2.220189 2.516032 2.527657 3.575461 15 C 4.010664 3.780753 3.498016 4.863874 3.495928 16 H 3.514049 4.357962 4.299497 5.444050 3.827218 17 C 4.405651 3.495692 3.026830 4.537619 3.780968 18 H 4.394751 3.826940 3.470403 4.817727 4.358147 19 O 5.400584 3.309135 2.461903 4.188378 3.812606 20 O 4.839590 3.812461 3.372510 4.779445 3.309333 21 C 5.778880 3.801024 2.997862 4.649572 3.801165 22 H 6.652716 4.886036 4.036820 5.719440 4.886184 23 H 6.197902 3.611817 2.751632 4.263903 3.611892 11 12 13 14 15 11 H 0.000000 12 H 1.745102 0.000000 13 H 2.515761 2.527919 0.000000 14 H 4.239713 4.242712 5.033969 0.000000 15 C 3.028075 4.538085 3.752092 4.558325 0.000000 16 H 3.471720 4.818141 3.434015 5.081440 1.077023 17 C 3.499118 4.864225 4.557458 3.753245 1.329339 18 H 4.300563 5.444202 5.080792 3.435142 2.205148 19 O 3.373249 4.779914 5.128851 3.840699 2.235096 20 O 2.462884 4.189109 3.839344 5.129748 1.393527 21 C 2.998496 4.650291 4.936703 4.937884 2.215604 22 H 4.037453 5.720198 5.860092 5.861371 2.782793 23 H 2.751804 4.264700 5.054182 5.055272 3.092249 16 17 18 19 20 16 H 0.000000 17 C 2.205143 0.000000 18 H 2.785359 1.077025 0.000000 19 O 3.295873 1.393534 2.112897 0.000000 20 O 2.112889 2.235100 3.295878 2.297183 0.000000 21 C 3.222408 2.215610 3.222419 1.426467 1.426465 22 H 3.702973 2.782796 3.702987 2.072557 2.072559 23 H 4.051160 3.092256 4.051165 2.070053 2.070054 21 22 23 21 C 0.000000 22 H 1.104106 0.000000 23 H 1.092146 1.812085 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): 1.7728108 0.8118384 0.7819022 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.8187017526 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.98D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000210 0.000000 -0.000079 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.526483352 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-01 1.62D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-02 4.74D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 2.49D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-07 6.70D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-10 1.77D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-13 3.95D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000960863 -0.000005438 0.000249511 2 6 0.001172348 -0.000011674 0.000365610 3 6 0.001171602 0.000011982 0.000365045 4 6 0.000959617 0.000005679 0.000248776 5 1 0.000081126 0.000000019 0.000020783 6 1 0.000080863 0.000000003 0.000020626 7 6 0.001014882 -0.000002499 0.000272060 8 1 0.000084885 0.000006682 0.000004266 9 1 0.000065429 -0.000002751 0.000029461 10 6 0.001018658 0.000002950 0.000274266 11 1 0.000085282 -0.000006177 0.000005178 12 1 0.000066495 0.000002428 0.000029569 13 1 0.000111529 -0.000000030 0.000038324 14 1 0.000111683 0.000000070 0.000038438 15 6 -0.001436562 0.000012042 -0.000470483 16 1 -0.000143946 -0.000001763 -0.000052277 17 6 -0.001437582 -0.000012365 -0.000471162 18 1 -0.000144158 0.000001773 -0.000052377 19 8 -0.001215893 0.000058868 -0.000174753 20 8 -0.001213746 -0.000060000 -0.000173554 21 6 -0.001181022 0.000000096 -0.000438409 22 1 -0.000067932 0.000000133 -0.000082871 23 1 -0.000144422 -0.000000027 -0.000046026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437582 RMS 0.000489427 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 = 0.000000048 at pt 67 Maximum DWI gradient std dev = 0.002748131 at pt 35 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 = 0.26347 NET REACTION COORDINATE UP TO THIS POINT = 8.16854 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.260433 -0.731555 -0.678826 2 6 0 1.671046 -1.428241 0.303455 3 6 0 1.669817 1.428288 0.305970 4 6 0 2.259698 0.733842 -0.677598 5 1 0 2.749970 -1.247929 -1.501911 6 1 0 2.748562 1.252085 -1.499909 7 6 0 0.979984 -0.781494 1.479922 8 1 0 -0.050474 -1.157140 1.507432 9 1 0 1.448343 -1.156153 2.401504 10 6 0 0.979892 0.778867 1.481633 11 1 0 -0.050587 1.154301 1.510996 12 1 0 1.449125 1.151590 2.403567 13 1 0 1.676326 2.517134 0.288776 14 1 0 1.678586 -2.517050 0.284387 15 6 0 -1.233811 0.665644 -1.247530 16 1 0 -0.767218 1.394351 -1.888949 17 6 0 -1.233636 -0.663814 -1.248775 18 1 0 -0.766827 -1.391204 -1.891534 19 8 0 -1.908746 -1.148461 -0.130110 20 8 0 -1.909050 1.148031 -0.127976 21 6 0 -2.593309 -0.000766 0.368502 22 1 0 -3.630007 -0.000554 -0.011595 23 1 0 -2.572471 -0.001780 1.460304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340755 0.000000 3 C 2.446133 2.856530 0.000000 4 C 1.465397 2.446136 1.340754 0.000000 5 H 1.088006 2.110909 3.405481 2.201653 0.000000 6 H 2.201653 3.405483 2.110909 1.088007 2.500016 7 C 2.510425 1.509941 2.595606 2.930666 3.498819 8 H 3.209539 2.118180 3.329767 3.699603 4.111797 9 H 3.213753 2.127307 3.334614 3.702870 4.115738 10 C 2.930655 2.595597 1.509943 2.510421 4.017787 11 H 3.700349 3.330420 2.118241 3.210007 4.763553 12 H 3.702107 3.333954 2.127248 3.213273 4.764729 13 H 3.439682 3.945406 1.089001 2.110529 4.305226 14 H 2.110525 1.089002 3.945406 3.439680 2.439137 15 C 3.805959 3.902320 3.380243 3.540350 4.426848 16 H 3.892370 4.326523 3.279933 3.326540 4.416114 17 C 3.540897 3.380968 3.901814 3.805662 4.034153 18 H 3.327176 3.280636 4.326175 3.892212 3.541214 19 O 4.225749 3.616790 4.431243 4.606380 4.857507 20 O 4.606612 4.431750 3.615957 4.225175 5.416161 21 C 5.018940 4.497403 4.496703 5.018531 5.796938 22 H 5.973010 5.498974 5.498233 5.972565 6.669415 23 H 5.335299 4.623908 4.623266 5.334944 6.217394 6 7 8 9 10 6 H 0.000000 7 C 4.017799 0.000000 8 H 4.762675 1.097137 0.000000 9 H 4.765627 1.099565 1.745227 0.000000 10 C 3.498817 1.560362 2.193272 2.193150 0.000000 11 H 4.112219 2.193250 2.311443 2.894476 1.097133 12 H 4.115308 2.193178 2.895184 2.307744 1.099574 13 H 2.439146 3.575565 4.238779 4.243657 2.220248 14 H 4.305222 2.220248 2.516912 2.527298 3.575561 15 C 4.033225 3.799222 3.508937 4.881428 3.515912 16 H 3.540099 4.374507 4.308043 5.460931 3.846043 17 C 4.426244 3.515643 3.039723 4.556308 3.799495 18 H 4.415689 3.845752 3.481510 4.836569 4.374756 19 O 5.415671 3.327406 2.476851 4.204661 3.828386 20 O 4.856581 3.828175 3.382703 4.793706 3.327629 21 C 5.796221 3.822723 3.016681 4.669364 3.822912 22 H 6.668608 4.907801 4.056870 5.740043 4.907994 23 H 6.216787 3.637070 2.774445 4.287817 3.637190 11 12 13 14 15 11 H 0.000000 12 H 1.745230 0.000000 13 H 2.516617 2.527582 0.000000 14 H 4.239507 4.242934 5.034186 0.000000 15 C 3.041097 4.556841 3.775864 4.578030 0.000000 16 H 3.482931 4.837025 3.460352 5.099452 1.077099 17 C 3.510196 4.881854 4.577157 3.777050 1.329458 18 H 4.309269 5.461148 5.098809 3.461532 2.205320 19 O 3.383592 4.794273 5.144395 3.861839 2.234981 20 O 2.477933 4.205481 3.860447 5.145289 1.393574 21 C 3.017433 4.670191 4.957415 4.958613 2.214474 22 H 4.057613 5.740909 5.880999 5.882306 2.777249 23 H 2.774706 4.288735 5.076385 5.077485 3.093515 16 17 18 19 20 16 H 0.000000 17 C 2.205315 0.000000 18 H 2.785557 1.077101 0.000000 19 O 3.295830 1.393581 2.113177 0.000000 20 O 2.113169 2.234985 3.295835 2.296493 0.000000 21 C 3.221342 2.214481 3.221353 1.426339 1.426336 22 H 3.696726 2.777251 3.696739 2.072312 2.072314 23 H 4.052854 3.093522 4.052859 2.069982 2.069983 21 22 23 21 C 0.000000 22 H 1.104182 0.000000 23 H 1.092002 1.812422 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): 1.7718959 0.8042185 0.7750375 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.7021568587 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000250 0.000000 -0.000046 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.526784133 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.63D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-02 4.75D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 2.49D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-07 6.72D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-10 1.83D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-13 3.93D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000915037 -0.000003909 0.000231762 2 6 0.001053790 -0.000009406 0.000307307 3 6 0.001052569 0.000009737 0.000306416 4 6 0.000913422 0.000004162 0.000230796 5 1 0.000078941 0.000000031 0.000020387 6 1 0.000078611 -0.000000011 0.000020185 7 6 0.000898996 -0.000002415 0.000215668 8 1 0.000075803 0.000005432 0.000001779 9 1 0.000057760 -0.000002129 0.000023997 10 6 0.000903284 0.000002890 0.000218145 11 1 0.000076242 -0.000004869 0.000002853 12 1 0.000059009 0.000001765 0.000024110 13 1 0.000098605 0.000000010 0.000031650 14 1 0.000098838 0.000000029 0.000031813 15 6 -0.001241963 0.000008295 -0.000372111 16 1 -0.000120414 -0.000001266 -0.000039912 17 6 -0.001243049 -0.000008638 -0.000372900 18 1 -0.000120628 0.000001251 -0.000040031 19 8 -0.001185858 0.000040296 -0.000193635 20 8 -0.001183510 -0.000041408 -0.000192248 21 6 -0.001074493 0.000000076 -0.000358360 22 1 -0.000069411 0.000000117 -0.000061992 23 1 -0.000121580 -0.000000040 -0.000035680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243049 RMS 0.000443113 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 = 0.000000048 at pt 67 Maximum DWI gradient std dev = 0.002078210 at pt 35 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 = 0.26347 NET REACTION COORDINATE UP TO THIS POINT = 8.43202 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.270538 -0.731613 -0.676296 2 6 0 1.682370 -1.428336 0.306628 3 6 0 1.681123 1.428387 0.309130 4 6 0 2.269782 0.733902 -0.675081 5 1 0 2.760502 -1.247929 -1.499153 6 1 0 2.759043 1.252087 -1.497182 7 6 0 0.989558 -0.781504 1.482049 8 1 0 -0.041323 -1.156499 1.507357 9 1 0 1.455704 -1.156477 2.404614 10 6 0 0.989519 0.778883 1.483792 11 1 0 -0.041358 1.153735 1.511077 12 1 0 1.456664 1.151853 2.406676 13 1 0 1.688867 2.517230 0.292652 14 1 0 1.691165 -2.517142 0.288288 15 6 0 -1.246893 0.665689 -1.251266 16 1 0 -0.781762 1.394433 -1.893819 17 6 0 -1.246731 -0.663864 -1.252520 18 1 0 -0.781399 -1.391289 -1.896423 19 8 0 -1.918637 -1.148205 -0.131765 20 8 0 -1.918921 1.147767 -0.129618 21 6 0 -2.604905 -0.000766 0.364838 22 1 0 -3.640243 -0.000538 -0.019119 23 1 0 -2.587592 -0.001787 1.456591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340711 0.000000 3 C 2.446237 2.856725 0.000000 4 C 1.465516 2.446239 1.340709 0.000000 5 H 1.087998 2.110867 3.405527 2.201717 0.000000 6 H 2.201717 3.405529 2.110867 1.087999 2.500018 7 C 2.510349 1.509965 2.595692 2.930639 3.498765 8 H 3.208359 2.118198 3.329294 3.698359 4.110679 9 H 3.215039 2.127635 3.335174 3.704157 4.117069 10 C 2.930629 2.595684 1.509967 2.510345 4.017749 11 H 3.699189 3.330019 2.118265 3.208881 4.762341 12 H 3.703317 3.334445 2.127569 3.214510 4.765968 13 H 3.439793 3.945596 1.088995 2.110503 4.305274 14 H 2.110500 1.088995 3.945596 3.439792 2.439124 15 C 3.828232 3.923335 3.404383 3.564218 4.447763 16 H 3.913945 4.345335 3.304533 3.351648 4.436831 17 C 3.564801 3.405142 3.922830 3.827931 4.057077 18 H 3.352342 3.305293 4.345003 3.913799 3.566992 19 O 4.244909 3.638395 4.448763 4.623893 4.875863 20 O 4.624120 4.449260 3.637522 4.244296 5.432493 21 C 5.038655 4.519079 4.518365 5.038228 5.815279 22 H 5.991968 5.520410 5.519648 5.991501 6.687003 23 H 5.355677 4.646508 4.645857 5.355310 6.236297 6 7 8 9 10 6 H 0.000000 7 C 4.017759 0.000000 8 H 4.761364 1.097258 0.000000 9 H 4.766958 1.099557 1.745325 0.000000 10 C 3.498763 1.560388 2.192919 2.193368 0.000000 11 H 4.111148 2.192893 2.310237 2.894250 1.097253 12 H 4.116594 2.193398 2.895036 2.308331 1.099567 13 H 2.439132 3.575660 4.238555 4.243921 2.220304 14 H 4.305271 2.220305 2.517735 2.526991 3.575656 15 C 4.056089 3.816685 3.519058 4.897936 3.534811 16 H 3.565793 4.389619 4.315496 5.476306 3.863236 17 C 4.447129 3.534500 3.051658 4.573888 3.817032 18 H 4.436391 3.862926 3.491211 4.853729 4.389948 19 O 5.431985 3.346111 2.492208 4.221311 3.844615 20 O 4.874881 3.844321 3.393332 4.808322 3.346369 21 C 5.814525 3.844200 3.035296 4.688807 3.844449 22 H 6.686150 4.929347 4.076592 5.760152 4.929597 23 H 6.235662 3.661230 2.796323 4.310487 3.661407 11 12 13 14 15 11 H 0.000000 12 H 1.745329 0.000000 13 H 2.517410 2.527305 0.000000 14 H 4.239361 4.243122 5.034373 0.000000 15 C 3.053202 4.574507 3.798759 4.597045 0.000000 16 H 3.492771 4.854241 3.485016 5.116383 1.077167 17 C 3.520519 4.898458 4.596156 3.799995 1.329554 18 H 4.316927 5.476601 5.115738 3.486270 2.205464 19 O 3.394413 4.809014 5.160391 3.883440 2.234891 20 O 2.493423 4.222248 3.881993 5.161290 1.393598 21 C 3.036200 4.689774 4.978151 4.979380 2.213628 22 H 4.077477 5.761159 5.902183 5.903533 2.773115 23 H 2.796696 4.311561 5.097872 5.098990 3.094428 16 17 18 19 20 16 H 0.000000 17 C 2.205459 0.000000 18 H 2.785724 1.077169 0.000000 19 O 3.295805 1.393606 2.113391 0.000000 20 O 2.113381 2.234895 3.295810 2.295973 0.000000 21 C 3.220553 2.213635 3.220563 1.426252 1.426249 22 H 3.692067 2.773117 3.692079 2.072137 2.072140 23 H 4.054097 3.094436 4.054103 2.069939 2.069940 21 22 23 21 C 0.000000 22 H 1.104240 0.000000 23 H 1.091891 1.812676 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): 1.7713001 0.7966321 0.7681207 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 616.5921420633 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000285 0.000000 -0.000019 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.527054639 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.63D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-02 4.77D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 2.50D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-07 6.74D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-10 1.86D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-13 3.91D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000871054 -0.000002802 0.000215224 2 6 0.000947964 -0.000007668 0.000256398 3 6 0.000946171 0.000008047 0.000255146 4 6 0.000869036 0.000002992 0.000213882 5 1 0.000076886 0.000000065 0.000020127 6 1 0.000076471 -0.000000032 0.000019868 7 6 0.000789432 -0.000002449 0.000162753 8 1 0.000067178 0.000004514 -0.000001503 9 1 0.000049761 -0.000001600 0.000019065 10 6 0.000794395 0.000002865 0.000165660 11 1 0.000067639 -0.000003844 -0.000000230 12 1 0.000051255 0.000001201 0.000019206 13 1 0.000087433 0.000000061 0.000026032 14 1 0.000087762 0.000000038 0.000026254 15 6 -0.001073696 0.000005232 -0.000288363 16 1 -0.000100428 -0.000000814 -0.000029622 17 6 -0.001074975 -0.000005776 -0.000289082 18 1 -0.000100682 0.000000872 -0.000029724 19 8 -0.001140982 0.000026124 -0.000197623 20 8 -0.001138513 -0.000027086 -0.000195837 21 6 -0.000980489 -0.000000048 -0.000293617 22 1 -0.000068974 0.000000138 -0.000046287 23 1 -0.000103698 -0.000000032 -0.000027727 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140982 RMS 0.000401507 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 = 0.000000045 at pt 67 Maximum DWI gradient std dev = 0.001609604 at pt 35 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 = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 8.69549 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.281209 -0.731664 -0.673685 2 6 0 1.693684 -1.428421 0.309547 3 6 0 1.692410 1.428476 0.312032 4 6 0 2.280424 0.733957 -0.672488 5 1 0 2.771892 -1.247929 -1.496134 6 1 0 2.770363 1.252089 -1.494207 7 6 0 0.998851 -0.781514 1.483769 8 1 0 -0.032422 -1.155915 1.506771 9 1 0 1.462675 -1.156771 2.407380 10 6 0 0.998879 0.778901 1.485552 11 1 0 -0.032357 1.153247 1.510698 12 1 0 1.463868 1.152070 2.409438 13 1 0 1.701226 2.517314 0.296171 14 1 0 1.703581 -2.517221 0.291846 15 6 0 -1.259456 0.665725 -1.254428 16 1 0 -0.795263 1.394499 -1.897728 17 6 0 -1.259310 -0.663905 -1.255694 18 1 0 -0.794933 -1.391360 -1.900355 19 8 0 -1.929130 -1.148024 -0.133588 20 8 0 -1.929387 1.147576 -0.131424 21 6 0 -2.616689 -0.000765 0.361494 22 1 0 -3.650992 -0.000521 -0.025366 23 1 0 -2.602045 -0.001796 1.453204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340672 0.000000 3 C 2.446330 2.856898 0.000000 4 C 1.465622 2.446331 1.340670 0.000000 5 H 1.087990 2.110828 3.405568 2.201773 0.000000 6 H 2.201774 3.405569 2.110828 1.087990 2.500020 7 C 2.510285 1.509992 2.595775 2.930619 3.498719 8 H 3.207377 2.118265 3.328893 3.697303 4.109755 9 H 3.216159 2.127924 3.335681 3.705288 4.118226 10 C 2.930611 2.595768 1.509994 2.510282 4.017719 11 H 3.698244 3.329713 2.118342 3.207968 4.761355 12 H 3.704342 3.334860 2.127850 3.215564 4.767013 13 H 3.439892 3.945764 1.088989 2.110482 4.305315 14 H 2.110478 1.088989 3.945765 3.439891 2.439111 15 C 3.850489 3.943666 3.427696 3.588044 4.469033 16 H 3.934912 4.363003 3.327568 3.376000 4.457387 17 C 3.588676 3.428504 3.943156 3.850177 4.080378 18 H 3.376769 3.328402 4.362684 3.934775 3.592522 19 O 4.265209 3.660569 4.466820 4.642478 4.895520 20 O 4.642705 4.467310 3.659642 4.264545 5.450037 21 C 5.059171 4.540949 4.540211 5.058720 5.834639 22 H 6.012145 5.542258 5.541463 6.011648 6.706163 23 H 5.376107 4.668672 4.668008 5.375723 6.255449 6 7 8 9 10 6 H 0.000000 7 C 4.017728 0.000000 8 H 4.760248 1.097374 0.000000 9 H 4.768128 1.099549 1.745398 0.000000 10 C 3.498718 1.560417 2.192612 2.193559 0.000000 11 H 4.110287 2.192582 2.309166 2.894019 1.097368 12 H 4.117691 2.193594 2.894908 2.308843 1.099561 13 H 2.439119 3.575750 4.238361 4.244174 2.220360 14 H 4.305312 2.220360 2.518512 2.526726 3.575746 15 C 4.079309 3.833037 3.528202 4.913281 3.552517 16 H 3.591212 4.403226 4.321707 5.490102 3.878723 17 C 4.468354 3.552151 3.062440 4.590232 3.833476 18 H 4.456918 3.878384 3.499338 4.869128 4.403653 19 O 5.449501 3.365003 2.507656 4.238034 3.861074 20 O 4.894462 3.860676 3.404149 4.823031 3.365305 21 C 5.833833 3.865385 3.053599 4.707782 3.865711 22 H 6.705246 4.950603 4.095903 5.779684 4.950926 23 H 6.254776 3.684473 2.817414 4.332016 3.684724 11 12 13 14 15 11 H 0.000000 12 H 1.745401 0.000000 13 H 2.518146 2.527079 0.000000 14 H 4.239271 4.243272 5.034537 0.000000 15 C 3.064209 4.590963 3.820782 4.615376 0.000000 16 H 3.501085 4.869715 3.508042 5.132252 1.077228 17 C 3.529926 4.913925 4.614456 3.822092 1.329630 18 H 4.323405 5.490495 5.131595 3.509399 2.205584 19 O 3.405477 4.823884 5.176763 3.905417 2.234822 20 O 2.509048 4.239126 3.903892 5.177678 1.393602 21 C 3.054699 4.708933 4.998938 5.000213 2.213029 22 H 4.096973 5.780876 5.923606 5.925019 2.770184 23 H 2.817929 4.333294 5.118864 5.120013 3.095061 16 17 18 19 20 16 H 0.000000 17 C 2.205578 0.000000 18 H 2.785860 1.077230 0.000000 19 O 3.295795 1.393611 2.113546 0.000000 20 O 2.113537 2.234826 3.295800 2.295601 0.000000 21 C 3.220006 2.213036 3.220017 1.426200 1.426198 22 H 3.688767 2.770185 3.688778 2.072024 2.072027 23 H 4.054977 3.095069 4.054984 2.069919 2.069920 21 22 23 21 C 0.000000 22 H 1.104284 0.000000 23 H 1.091808 1.812860 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): 1.7710535 0.7891091 0.7611793 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 615.4939139174 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000312 0.000000 0.000000 Rot= 1.000000 -0.000001 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.527298372 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.63D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-02 4.79D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-07 6.76D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-10 1.89D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-13 3.90D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000828886 -0.000002016 0.000200063 2 6 0.000853338 -0.000006125 0.000211881 3 6 0.000850888 0.000006519 0.000210150 4 6 0.000826289 0.000002217 0.000198379 5 1 0.000074883 0.000000113 0.000019982 6 1 0.000074367 -0.000000079 0.000019642 7 6 0.000687495 -0.000002415 0.000113838 8 1 0.000059055 0.000003817 -0.000005171 9 1 0.000041769 -0.000001184 0.000014612 10 6 0.000693341 0.000002855 0.000117225 11 1 0.000059568 -0.000003040 -0.000003648 12 1 0.000043568 0.000000717 0.000014792 13 1 0.000077695 0.000000091 0.000021247 14 1 0.000078138 0.000000002 0.000021544 15 6 -0.000929376 0.000003124 -0.000217174 16 1 -0.000083802 -0.000000547 -0.000021066 17 6 -0.000930764 -0.000003666 -0.000218057 18 1 -0.000084062 0.000000574 -0.000021198 19 8 -0.001084130 0.000015873 -0.000189079 20 8 -0.001081353 -0.000016879 -0.000187062 21 6 -0.000898644 -0.000000039 -0.000243593 22 1 -0.000066822 0.000000134 -0.000035314 23 1 -0.000090327 -0.000000046 -0.000021991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084130 RMS 0.000364030 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 = 0.000000041 at pt 35 Maximum DWI gradient std dev = 0.001381005 at pt 35 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 = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 8.95898 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.292453 -0.731710 -0.670993 2 6 0 1.704974 -1.428495 0.312200 3 6 0 1.703660 1.428557 0.314658 4 6 0 2.291627 0.734007 -0.669822 5 1 0 2.784190 -1.247929 -1.492831 6 1 0 2.782563 1.252091 -1.490965 7 6 0 1.007779 -0.781525 1.485022 8 1 0 -0.023863 -1.155375 1.505529 9 1 0 1.469096 -1.157044 2.409775 10 6 0 1.007896 0.778921 1.486859 11 1 0 -0.023666 1.152831 1.509733 12 1 0 1.470601 1.152242 2.411825 13 1 0 1.713403 2.517389 0.299330 14 1 0 1.715844 -2.517290 0.295062 15 6 0 -1.271514 0.665752 -1.257011 16 1 0 -0.807777 1.394551 -1.900703 17 6 0 -1.271388 -0.663939 -1.258291 18 1 0 -0.807487 -1.391417 -1.903360 19 8 0 -1.940110 -1.147903 -0.135477 20 8 0 -1.940336 1.147443 -0.133291 21 6 0 -2.628690 -0.000765 0.358398 22 1 0 -3.662176 -0.000501 -0.030729 23 1 0 -2.616161 -0.001806 1.450073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340638 0.000000 3 C 2.446413 2.857053 0.000000 4 C 1.465718 2.446414 1.340637 0.000000 5 H 1.087982 2.110793 3.405603 2.201824 0.000000 6 H 2.201824 3.405605 2.110793 1.087982 2.500021 7 C 2.510234 1.510021 2.595855 2.930607 3.498682 8 H 3.206565 2.118373 3.328545 3.696405 4.109001 9 H 3.217135 2.128178 3.336145 3.706285 4.119231 10 C 2.930600 2.595847 1.510023 2.510230 4.017697 11 H 3.697495 3.329493 2.118463 3.207251 4.760577 12 H 3.705197 3.335199 2.128092 3.216450 4.767879 13 H 3.439981 3.945914 1.088984 2.110462 4.305350 14 H 2.110459 1.088984 3.945914 3.439979 2.439099 15 C 3.872748 3.963303 3.450170 3.611845 4.490715 16 H 3.955326 4.379549 3.349074 3.399660 4.477866 17 C 3.612544 3.451046 3.962779 3.872418 4.104115 18 H 3.400525 3.350007 4.379237 3.955193 3.617910 19 O 4.286559 3.683176 4.485291 4.662050 4.916445 20 O 4.662280 4.485779 3.682173 4.285827 5.468757 21 C 5.080510 4.563025 4.562251 5.080024 5.855061 22 H 6.033425 5.564447 5.563605 6.032886 6.726771 23 H 5.396867 4.690672 4.689985 5.396458 6.275133 6 7 8 9 10 6 H 0.000000 7 C 4.017705 0.000000 8 H 4.759296 1.097483 0.000000 9 H 4.769161 1.099543 1.745448 0.000000 10 C 3.498681 1.560446 2.192345 2.193727 0.000000 11 H 4.109618 2.192309 2.308209 2.893775 1.097476 12 H 4.118614 2.193768 2.894804 2.309287 1.099557 13 H 2.439106 3.575836 4.238184 4.244422 2.220414 14 H 4.305347 2.220415 2.519250 2.526492 3.575832 15 C 4.102934 3.848185 3.536207 4.927357 3.568941 16 H 3.616451 4.415279 4.326553 5.502273 3.892460 17 C 4.489969 3.568501 3.071893 4.605227 3.848743 18 H 4.477351 3.892081 3.505753 4.882714 4.415832 19 O 5.468177 3.383830 2.522887 4.254536 3.877546 20 O 4.915283 3.877015 3.414905 4.837570 3.384194 21 C 5.854183 3.886229 3.071507 4.726202 3.886656 22 H 6.725767 4.971517 4.114747 5.798586 4.971936 23 H 6.274407 3.707037 2.837922 4.352577 3.707381 11 12 13 14 15 11 H 0.000000 12 H 1.745452 0.000000 13 H 2.518830 2.526898 0.000000 14 H 4.239234 4.243382 5.034681 0.000000 15 C 3.073961 4.606106 3.841938 4.633032 0.000000 16 H 3.507753 4.883402 3.529484 5.147091 1.077283 17 C 3.538279 4.928160 4.632063 3.843354 1.329691 18 H 4.328600 5.502791 5.146406 3.530984 2.205682 19 O 3.416555 4.838632 5.193417 3.927669 2.234772 20 O 2.524516 4.255835 3.926032 5.194363 1.393591 21 C 3.072866 4.727597 5.019797 5.021143 2.212627 22 H 4.116060 5.800024 5.945213 5.946718 2.768199 23 H 2.838622 4.354126 5.139618 5.140814 3.095482 16 17 18 19 20 16 H 0.000000 17 C 2.205676 0.000000 18 H 2.785969 1.077285 0.000000 19 O 3.295796 1.393601 2.113656 0.000000 20 O 2.113646 2.234776 3.295801 2.295348 0.000000 21 C 3.219654 2.212635 3.219665 1.426177 1.426174 22 H 3.686539 2.768199 3.686549 2.071959 2.071962 23 H 4.055585 3.095492 4.055592 2.069916 2.069917 21 22 23 21 C 0.000000 22 H 1.104315 0.000000 23 H 1.091747 1.812987 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): 1.7711888 0.7816767 0.7542391 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 614.4125344156 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000331 0.000000 0.000010 Rot= 1.000000 -0.000001 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.527518391 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.63D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-02 4.81D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-07 6.78D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-10 1.90D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-13 3.88D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000788517 -0.000001575 0.000185965 2 6 0.000768623 -0.000004960 0.000173205 3 6 0.000765399 0.000005328 0.000170832 4 6 0.000785118 0.000001882 0.000183974 5 1 0.000072850 0.000000187 0.000019951 6 1 0.000072215 -0.000000167 0.000019500 7 6 0.000593587 -0.000002421 0.000069359 8 1 0.000051603 0.000003325 -0.000008971 9 1 0.000034015 -0.000000842 0.000010538 10 6 0.000600571 0.000002991 0.000073282 11 1 0.000052200 -0.000002442 -0.000007130 12 1 0.000036200 0.000000268 0.000010780 13 1 0.000069140 0.000000027 0.000017150 14 1 0.000069717 -0.000000027 0.000017546 15 6 -0.000805715 0.000001834 -0.000156509 16 1 -0.000070034 -0.000000438 -0.000013968 17 6 -0.000807100 -0.000002092 -0.000157896 18 1 -0.000070251 0.000000285 -0.000014197 19 8 -0.001019300 0.000009020 -0.000171450 20 8 -0.001015941 -0.000010360 -0.000169458 21 6 -0.000827317 0.000000181 -0.000206231 22 1 -0.000063437 0.000000091 -0.000028193 23 1 -0.000080658 -0.000000093 -0.000018079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019300 RMS 0.000330212 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 = 0.000000036 at pt 37 Maximum DWI gradient std dev = 0.001343026 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 = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 9.22246 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.304275 -0.731752 -0.668222 2 6 0 1.716228 -1.428561 0.314575 3 6 0 1.714856 1.428629 0.316993 4 6 0 2.303391 0.734051 -0.667088 5 1 0 2.797434 -1.247929 -1.489223 6 1 0 2.795670 1.252093 -1.487443 7 6 0 1.016266 -0.781534 1.485756 8 1 0 -0.015725 -1.154862 1.503498 9 1 0 1.474826 -1.157304 2.411771 10 6 0 1.016501 0.778941 1.487663 11 1 0 -0.015354 1.152480 1.508074 12 1 0 1.476747 1.152367 2.413809 13 1 0 1.725397 2.517456 0.302123 14 1 0 1.727961 -2.517350 0.297937 15 6 0 -1.283078 0.665773 -1.259003 16 1 0 -0.819356 1.394590 -1.902770 17 6 0 -1.282977 -0.663967 -1.260303 18 1 0 -0.819117 -1.391465 -1.905464 19 8 0 -1.951473 -1.147827 -0.137334 20 8 0 -1.951659 1.147354 -0.135121 21 6 0 -2.640938 -0.000764 0.355470 22 1 0 -3.673716 -0.000477 -0.035595 23 1 0 -2.630265 -0.001820 1.447119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340609 0.000000 3 C 2.446490 2.857191 0.000000 4 C 1.465804 2.446490 1.340608 0.000000 5 H 1.087973 2.110763 3.405636 2.201870 0.000000 6 H 2.201870 3.405638 2.110762 1.087974 2.500023 7 C 2.510193 1.510051 2.595930 2.930602 3.498655 8 H 3.205899 2.118516 3.328232 3.695637 4.108394 9 H 3.217987 2.128400 3.336579 3.707171 4.120104 10 C 2.930597 2.595923 1.510053 2.510190 4.017683 11 H 3.696928 3.329352 2.118622 3.206711 4.759993 12 H 3.705890 3.335464 2.128298 3.217181 4.768573 13 H 3.440061 3.946047 1.088979 2.110445 4.305381 14 H 2.110442 1.088980 3.946047 3.440059 2.439086 15 C 3.895023 3.982238 3.471790 3.635628 4.512852 16 H 3.975237 4.394996 3.369086 3.422685 4.498344 17 C 3.636418 3.472762 3.981686 3.894663 4.128337 18 H 3.423677 3.370152 4.394686 3.975104 3.643253 19 O 4.308870 3.706085 4.504055 4.682518 4.938597 20 O 4.682757 4.504549 3.704977 4.308046 5.488612 21 C 5.102688 4.585322 4.584494 5.102154 5.876581 22 H 6.055689 5.586908 5.585998 6.055091 6.748700 23 H 5.418225 4.712775 4.712053 5.417781 6.295618 6 7 8 9 10 6 H 0.000000 7 C 4.017690 0.000000 8 H 4.758477 1.097586 0.000000 9 H 4.770083 1.099538 1.745482 0.000000 10 C 3.498653 1.560476 2.192107 2.193874 0.000000 11 H 4.109125 2.192064 2.307346 2.893511 1.097576 12 H 4.119377 2.193922 2.894727 2.309672 1.099554 13 H 2.439093 3.575918 4.238009 4.244674 2.220467 14 H 4.305379 2.220469 2.519958 2.526281 3.575914 15 C 4.127002 3.862044 3.542923 4.940064 3.583998 16 H 3.641596 4.425735 4.329917 5.512776 3.904411 17 C 4.512011 3.583460 3.079854 4.618765 3.862758 18 H 4.497758 3.903975 3.510333 4.894438 4.426450 19 O 5.487967 3.402362 2.537617 4.270545 3.893831 20 O 4.937295 3.893126 3.425362 4.851691 3.402811 21 C 5.875602 3.906698 3.088957 4.743993 3.907258 22 H 6.747574 4.992043 4.133075 5.816815 4.992589 23 H 6.294818 3.729161 2.858060 4.372353 3.729629 11 12 13 14 15 11 H 0.000000 12 H 1.745486 0.000000 13 H 2.519463 2.526759 0.000000 14 H 4.239248 4.243447 5.034808 0.000000 15 C 3.082324 4.619844 3.862224 4.650020 0.000000 16 H 3.512676 4.895264 3.549388 5.160931 1.077334 17 C 3.545456 4.941077 4.648973 3.863792 1.329741 18 H 4.332427 5.513455 5.160199 3.551084 2.205765 19 O 3.427439 4.853032 5.210259 3.950100 2.234734 20 O 2.539565 4.272123 3.948304 5.211256 1.393568 21 C 3.090657 4.745714 5.040751 5.042201 2.212370 22 H 4.134711 5.818582 5.966948 5.968585 2.766905 23 H 2.859000 4.374264 5.160384 5.161651 3.095754 16 17 18 19 20 16 H 0.000000 17 C 2.205757 0.000000 18 H 2.786056 1.077335 0.000000 19 O 3.295806 1.393580 2.113734 0.000000 20 O 2.113722 2.234738 3.295811 2.295182 0.000000 21 C 3.219444 2.212379 3.219457 1.426174 1.426170 22 H 3.685095 2.766905 3.685104 2.071928 2.071932 23 H 4.055997 3.095765 4.056006 2.069924 2.069925 21 22 23 21 C 0.000000 22 H 1.104338 0.000000 23 H 1.091702 1.813073 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): 1.7717381 0.7743590 0.7473231 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 613.3526844886 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000342 0.000001 0.000011 Rot= 1.000000 -0.000001 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.527717366 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-02 4.83D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-07 6.80D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-10 1.90D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-13 3.87D-08. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000749400 -0.000001473 0.000173284 2 6 0.000692994 -0.000003754 0.000139541 3 6 0.000688764 0.000004180 0.000136425 4 6 0.000745171 0.000001676 0.000170602 5 1 0.000070714 0.000000315 0.000020040 6 1 0.000069924 -0.000000263 0.000019447 7 6 0.000507906 -0.000002554 0.000029211 8 1 0.000044917 0.000003039 -0.000012665 9 1 0.000026609 -0.000000533 0.000006796 10 6 0.000516342 0.000003020 0.000034029 11 1 0.000045517 -0.000001923 -0.000010416 12 1 0.000029318 -0.000000108 0.000007168 13 1 0.000061581 0.000000064 0.000013640 14 1 0.000062333 0.000000020 0.000014156 15 6 -0.000698976 0.000000768 -0.000105146 16 1 -0.000058534 -0.000000289 -0.000008089 17 6 -0.000700718 -0.000001312 -0.000106486 18 1 -0.000058826 0.000000237 -0.000008305 19 8 -0.000950162 0.000004945 -0.000148856 20 8 -0.000946461 -0.000006176 -0.000146254 21 6 -0.000764700 0.000000056 -0.000178751 22 1 -0.000059382 0.000000144 -0.000023931 23 1 -0.000073731 -0.000000077 -0.000015440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950162 RMS 0.000299706 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 = 0.000000031 at pt 45 Maximum DWI gradient std dev = 0.001480572 at pt 144 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 = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 9.48594 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.316671 -0.731789 -0.665374 2 6 0 1.727433 -1.428618 0.316665 3 6 0 1.725976 1.428695 0.319025 4 6 0 2.315705 0.734092 -0.664292 5 1 0 2.811647 -1.247930 -1.485292 6 1 0 2.809694 1.252094 -1.483633 7 6 0 1.024243 -0.781541 1.485922 8 1 0 -0.008082 -1.154360 1.500556 9 1 0 1.479729 -1.157560 2.413347 10 6 0 1.024635 0.778963 1.487923 11 1 0 -0.007479 1.152194 1.505640 12 1 0 1.482217 1.152442 2.415366 13 1 0 1.737200 2.517517 0.304545 14 1 0 1.739940 -2.517402 0.300476 15 6 0 -1.294152 0.665788 -1.260395 16 1 0 -0.830037 1.394618 -1.903941 17 6 0 -1.294083 -0.663993 -1.261719 18 1 0 -0.829861 -1.391504 -1.906682 19 8 0 -1.963125 -1.147783 -0.139079 20 8 0 -1.963259 1.147293 -0.136829 21 6 0 -2.653457 -0.000763 0.352642 22 1 0 -3.685539 -0.000446 -0.040300 23 1 0 -2.644635 -0.001837 1.444274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340586 0.000000 3 C 2.446560 2.857315 0.000000 4 C 1.465882 2.446560 1.340584 0.000000 5 H 1.087966 2.110738 3.405667 2.201911 0.000000 6 H 2.201911 3.405669 2.110737 1.087966 2.500026 7 C 2.510163 1.510082 2.596001 2.930604 3.498635 8 H 3.205354 2.118686 3.327934 3.694970 4.107909 9 H 3.218737 2.128592 3.336995 3.707973 4.120868 10 C 2.930600 2.595994 1.510084 2.510160 4.017676 11 H 3.696534 3.329290 2.118814 3.206337 4.759595 12 H 3.706427 3.335648 2.128469 3.217765 4.769099 13 H 3.440134 3.946166 1.088976 2.110430 4.305409 14 H 2.110426 1.088976 3.946166 3.440131 2.439074 15 C 3.917309 4.000454 3.492530 3.659381 4.535470 16 H 3.994675 4.409354 3.387616 3.445101 4.518871 17 C 3.660295 3.493638 3.999857 3.916903 4.153070 18 H 3.446263 3.388864 4.409036 3.994531 3.668619 19 O 4.332053 3.729181 4.523004 4.703795 4.961932 20 O 4.704053 4.523515 3.727928 4.331107 5.509554 21 C 5.125712 4.607848 4.606942 5.125109 5.899220 22 H 6.078823 5.609578 5.608570 6.078144 6.771827 23 H 5.440404 4.735207 4.734433 5.439910 6.317129 6 7 8 9 10 6 H 0.000000 7 C 4.017681 0.000000 8 H 4.757758 1.097680 0.000000 9 H 4.770921 1.099534 1.745502 0.000000 10 C 3.498633 1.560505 2.191894 2.194001 0.000000 11 H 4.108795 2.191841 2.306559 2.893213 1.097668 12 H 4.119990 2.194059 2.894685 2.310004 1.099553 13 H 2.439081 3.575995 4.237822 4.244941 2.220519 14 H 4.305406 2.220522 2.520646 2.526084 3.575991 15 C 4.151522 3.874528 3.548206 4.951302 3.597615 16 H 3.666690 4.434545 4.331685 5.521558 3.914535 17 C 4.534492 3.596941 3.086167 4.630740 3.875450 18 H 4.518179 3.914016 3.512952 4.904242 4.435474 19 O 5.508814 3.420399 2.551596 4.285816 3.909757 20 O 4.960438 3.908822 3.435310 4.865174 3.420965 21 C 5.898100 3.926756 3.105882 4.761083 3.927493 22 H 6.770533 5.012136 4.150837 5.834320 5.012852 23 H 6.316224 3.751045 2.878001 4.391490 3.751680 11 12 13 14 15 11 H 0.000000 12 H 1.745507 0.000000 13 H 2.520048 2.526661 0.000000 14 H 4.239319 4.243458 5.034921 0.000000 15 C 3.089185 4.632091 3.881627 4.666340 0.000000 16 H 3.515766 4.905261 3.567775 5.173793 1.077379 17 C 3.551360 4.952599 4.665176 3.883410 1.329782 18 H 4.334818 5.522451 5.172985 3.569744 2.205834 19 O 3.437956 4.866889 5.227201 3.972626 2.234707 20 O 2.553978 4.287777 3.970608 5.228280 1.393539 21 C 3.108040 4.763246 5.061810 5.063411 2.212214 22 H 4.152907 5.836536 5.988752 5.990577 2.766086 23 H 2.879262 4.393893 5.181372 5.182744 3.095926 16 17 18 19 20 16 H 0.000000 17 C 2.205826 0.000000 18 H 2.786123 1.077381 0.000000 19 O 3.295820 1.393553 2.113790 0.000000 20 O 2.113775 2.234711 3.295825 2.295077 0.000000 21 C 3.219335 2.212224 3.219349 1.426184 1.426180 22 H 3.684189 2.766084 3.684198 2.071919 2.071924 23 H 4.056278 3.095939 4.056289 2.069940 2.069942 21 22 23 21 C 0.000000 22 H 1.104353 0.000000 23 H 1.091667 1.813130 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): 1.7727310 0.7671779 0.7404534 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 612.3186722426 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000347 0.000001 0.000003 Rot= 1.000000 -0.000001 0.000025 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.527897651 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-02 4.85D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-07 6.83D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-10 1.88D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-13 3.86D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000711338 -0.000001629 0.000161765 2 6 0.000625499 -0.000002537 0.000110514 3 6 0.000620008 0.000002995 0.000106368 4 6 0.000705946 0.000001799 0.000158313 5 1 0.000068430 0.000000483 0.000020252 6 1 0.000067450 -0.000000401 0.000019459 7 6 0.000430334 -0.000002731 -0.000006457 8 1 0.000039000 0.000002893 -0.000016115 9 1 0.000019617 -0.000000271 0.000003319 10 6 0.000440720 0.000003150 -0.000000530 11 1 0.000039602 -0.000001498 -0.000013325 12 1 0.000023027 -0.000000475 0.000003894 13 1 0.000054893 0.000000057 0.000010630 14 1 0.000055866 0.000000047 0.000011309 15 6 -0.000606290 0.000000222 -0.000061238 16 1 -0.000048911 -0.000000284 -0.000003118 17 6 -0.000608348 -0.000000849 -0.000062822 18 1 -0.000049252 0.000000222 -0.000003379 19 8 -0.000880285 0.000002493 -0.000124092 20 8 -0.000875962 -0.000003845 -0.000120980 21 6 -0.000708991 0.000000075 -0.000158481 22 1 -0.000055029 0.000000171 -0.000021578 23 1 -0.000068663 -0.000000087 -0.000013709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880285 RMS 0.000272238 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.001807073 at pt 13 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 = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 9.74942 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.329624 -0.731823 -0.662448 2 6 0 1.738577 -1.428668 0.318466 3 6 0 1.736999 1.428756 0.320743 4 6 0 2.328544 0.734130 -0.661440 5 1 0 2.826840 -1.247932 -1.481021 6 1 0 2.824619 1.252095 -1.479534 7 6 0 1.031647 -0.781545 1.485481 8 1 0 -0.000999 -1.153850 1.496598 9 1 0 1.483683 -1.157825 2.414483 10 6 0 1.032255 0.778986 1.487612 11 1 0 -0.000080 1.151978 1.502382 12 1 0 1.486951 1.152460 2.416477 13 1 0 1.748799 2.517573 0.306589 14 1 0 1.751791 -2.517447 0.302691 15 6 0 -1.304723 0.665800 -1.261171 16 1 0 -0.839834 1.394638 -1.904220 17 6 0 -1.304696 -0.664017 -1.262529 18 1 0 -0.839739 -1.391536 -1.907024 19 8 0 -1.974988 -1.147760 -0.140651 20 8 0 -1.975055 1.147250 -0.138352 21 6 0 -2.666257 -0.000762 0.349859 22 1 0 -3.697577 -0.000405 -0.045106 23 1 0 -2.659477 -0.001860 1.441477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340567 0.000000 3 C 2.446624 2.857425 0.000000 4 C 1.465954 2.446624 1.340565 0.000000 5 H 1.087959 2.110719 3.405696 2.201949 0.000000 6 H 2.201949 3.405698 2.110716 1.087959 2.500029 7 C 2.510142 1.510113 2.596067 2.930611 3.498624 8 H 3.204901 2.118879 3.327631 3.694370 4.107523 9 H 3.219410 2.128759 3.337411 3.708717 4.121546 10 C 2.930609 2.596060 1.510115 2.510140 4.017675 11 H 3.696311 3.329312 2.119038 3.206121 4.759385 12 H 3.706805 3.335744 2.128606 3.218207 4.769453 13 H 3.440199 3.946272 1.088973 2.110416 4.305433 14 H 2.110411 1.088974 3.946271 3.440195 2.439062 15 C 3.939581 4.017925 3.512353 3.683065 4.558565 16 H 4.013639 4.422622 3.404657 3.466899 4.539468 17 C 3.684152 3.513651 4.017257 3.939106 4.178311 18 H 3.468293 3.406156 4.422281 4.013471 3.694036 19 O 4.356025 3.752367 4.542043 4.725792 4.986399 20 O 4.726082 4.542587 3.750914 4.354911 5.531533 21 C 5.149567 4.630600 4.629582 5.148866 5.922978 22 H 6.102724 5.632396 5.631249 6.101929 6.796042 23 H 5.463559 4.758132 4.757280 5.462994 6.339824 6 7 8 9 10 6 H 0.000000 7 C 4.017680 0.000000 8 H 4.757106 1.097768 0.000000 9 H 4.771707 1.099530 1.745511 0.000000 10 C 3.498622 1.560533 2.191701 2.194108 0.000000 11 H 4.108622 2.191634 2.305836 2.892865 1.097751 12 H 4.120459 2.194181 2.894692 2.310288 1.099554 13 H 2.439069 3.576069 4.237601 4.245238 2.220571 14 H 4.305430 2.220575 2.521326 2.525890 3.576065 15 C 4.176468 3.885554 3.551917 4.960972 3.609721 16 H 3.691733 4.441653 4.331743 5.528561 3.922788 17 C 4.557392 3.608860 3.090687 4.641047 3.886757 18 H 4.538618 3.922151 3.513492 4.912060 4.442869 19 O 5.530654 3.437771 2.564615 4.300141 3.925188 20 O 4.984639 3.923945 3.444564 4.877828 3.438502 21 C 5.921659 3.946360 3.122214 4.777391 3.947338 22 H 6.794511 5.031743 4.167970 5.851038 5.032692 23 H 6.338771 3.772830 2.897866 4.410076 3.773690 11 12 13 14 15 11 H 0.000000 12 H 1.745517 0.000000 13 H 2.520585 2.526603 0.000000 14 H 4.239456 4.243401 5.035022 0.000000 15 C 3.094461 4.642776 3.900119 4.681987 0.000000 16 H 3.516960 4.913349 3.584645 5.185690 1.077422 17 C 3.555924 4.962657 4.680650 3.902208 1.329818 18 H 4.335729 5.529744 5.184761 3.586996 2.205894 19 O 3.447986 4.880054 5.244166 3.995181 2.234686 20 O 2.567597 4.302634 3.992849 5.245370 1.393507 21 C 3.124998 4.780163 5.082971 5.084788 2.212125 22 H 4.170634 5.853872 6.010567 6.012659 2.765573 23 H 2.899559 4.413156 5.202732 5.204258 3.096036 16 17 18 19 20 16 H 0.000000 17 C 2.205884 0.000000 18 H 2.786175 1.077424 0.000000 19 O 3.295836 1.393524 2.113833 0.000000 20 O 2.113816 2.234691 3.295843 2.295011 0.000000 21 C 3.219291 2.212137 3.219307 1.426204 1.426198 22 H 3.683632 2.765570 3.683642 2.071923 2.071929 23 H 4.056476 3.096052 4.056490 2.069962 2.069964 21 22 23 21 C 0.000000 22 H 1.104364 0.000000 23 H 1.091640 1.813169 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): 1.7741922 0.7601536 0.7336507 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 611.3143934110 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000346 0.000001 -0.000010 Rot= 1.000000 -0.000001 0.000031 0.000001 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528061332 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-02 4.88D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-07 6.85D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-10 1.86D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-13 3.89D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000674086 -0.000002038 0.000151379 2 6 0.000565266 -0.000001287 0.000085700 3 6 0.000558122 0.000001780 0.000080137 4 6 0.000667127 0.000002171 0.000146898 5 1 0.000065950 0.000000709 0.000020608 6 1 0.000064727 -0.000000575 0.000019525 7 6 0.000360590 -0.000003029 -0.000037647 8 1 0.000033907 0.000002897 -0.000019229 9 1 0.000013072 -0.000000032 0.000000040 10 6 0.000373632 0.000003354 -0.000030213 11 1 0.000034456 -0.000001110 -0.000015712 12 1 0.000017451 -0.000000844 0.000000945 13 1 0.000048938 0.000000041 0.000008051 14 1 0.000050202 0.000000084 0.000008951 15 6 -0.000525148 -0.000000037 -0.000023825 16 1 -0.000040763 -0.000000363 0.000001119 17 6 -0.000527634 -0.000000685 -0.000025757 18 1 -0.000041169 0.000000284 0.000000794 19 8 -0.000812022 0.000001133 -0.000099664 20 8 -0.000806848 -0.000002670 -0.000095867 21 6 -0.000658618 0.000000109 -0.000143232 22 1 -0.000050578 0.000000208 -0.000020358 23 1 -0.000064745 -0.000000101 -0.000012643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812022 RMS 0.000247553 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 = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.002336957 at pt 13 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 = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 10.01290 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.343110 -0.731855 -0.659445 2 6 0 1.749648 -1.428709 0.319981 3 6 0 1.747894 1.428811 0.322137 4 6 0 2.341866 0.734164 -0.658545 5 1 0 2.843002 -1.247936 -1.476395 6 1 0 2.840401 1.252095 -1.475154 7 6 0 1.038426 -0.781545 1.484403 8 1 0 0.005465 -1.153312 1.491532 9 1 0 1.486572 -1.158115 2.415167 10 6 0 1.039334 0.779011 1.486715 11 1 0 0.006821 1.151845 1.498297 12 1 0 1.490932 1.152408 2.417125 13 1 0 1.760169 2.517625 0.308250 14 1 0 1.763525 -2.517484 0.304598 15 6 0 -1.314772 0.665809 -1.261322 16 1 0 -0.848740 1.394649 -1.903606 17 6 0 -1.314802 -0.664041 -1.262725 18 1 0 -0.848756 -1.391564 -1.906495 19 8 0 -1.986997 -1.147752 -0.142010 20 8 0 -1.986975 1.147217 -0.139647 21 6 0 -2.679333 -0.000759 0.347078 22 1 0 -3.709773 -0.000351 -0.050197 23 1 0 -2.674926 -0.001890 1.438686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340552 0.000000 3 C 2.446684 2.857522 0.000000 4 C 1.466019 2.446683 1.340550 0.000000 5 H 1.087952 2.110704 3.405724 2.201984 0.000000 6 H 2.201984 3.405725 2.110700 1.087953 2.500032 7 C 2.510130 1.510144 2.596128 2.930623 3.498620 8 H 3.204514 2.119091 3.327297 3.693801 4.107209 9 H 3.220030 2.128904 3.337851 3.709440 4.122163 10 C 2.930623 2.596121 1.510146 2.510128 4.017681 11 H 3.696272 3.329435 2.119293 3.206067 4.759377 12 H 3.707012 3.335732 2.128709 3.218503 4.769616 13 H 3.440258 3.946366 1.088972 2.110402 4.305454 14 H 2.110396 1.088972 3.946365 3.440253 2.439050 15 C 3.961795 4.034624 3.531209 3.706617 4.582113 16 H 4.032103 4.434784 3.420176 3.488034 4.560123 17 C 3.707946 3.532779 4.033847 3.961215 4.204036 18 H 3.489750 3.422028 4.434400 4.031893 3.719501 19 O 4.380701 3.775565 4.561088 4.748418 5.011938 20 O 4.748761 4.561689 3.773829 4.379353 5.554488 21 C 5.174217 4.653563 4.652379 5.173377 5.947831 22 H 6.127289 5.655308 5.653960 6.126331 6.821244 23 H 5.487777 4.781649 4.780683 5.487108 6.363793 6 7 8 9 10 6 H 0.000000 7 C 4.017684 0.000000 8 H 4.756477 1.097848 0.000000 9 H 4.772479 1.099527 1.745509 0.000000 10 C 3.498617 1.560558 2.191525 2.194197 0.000000 11 H 4.108606 2.191438 2.305167 2.892443 1.097826 12 H 4.120781 2.194290 2.894767 2.310527 1.099558 13 H 2.439057 3.576139 4.237325 4.245588 2.220622 14 H 4.305451 2.220628 2.522013 2.525686 3.576134 15 C 4.201775 3.895045 3.553932 4.968983 3.620268 16 H 3.716672 4.447001 4.329981 5.533722 3.929136 17 C 4.580656 3.619143 3.093286 4.649590 3.896637 18 H 4.559042 3.928329 3.511843 4.917826 4.448613 19 O 5.553406 3.454347 2.576508 4.313345 3.940031 20 O 5.009804 3.938364 3.452969 4.889494 3.455311 21 C 5.946229 3.965459 3.137880 4.792831 3.966774 22 H 6.819377 5.050807 4.184404 5.866893 5.052081 23 H 6.362530 3.794593 2.917715 4.428141 3.795766 11 12 13 14 15 11 H 0.000000 12 H 1.745517 0.000000 13 H 2.521071 2.526590 0.000000 14 H 4.239682 4.243251 5.035112 0.000000 15 C 3.098118 4.651852 3.917658 4.696953 0.000000 16 H 3.516232 4.919498 3.599971 5.196622 1.077461 17 C 3.559125 4.971209 4.695360 3.920184 1.329851 18 H 4.335153 5.535306 5.195512 3.602866 2.205947 19 O 3.457465 4.892433 5.261082 4.017716 2.234670 20 O 2.580330 4.316589 4.014937 5.262474 1.393473 21 C 3.141532 4.796457 5.104209 5.106339 2.212078 22 H 4.187894 5.870593 6.032325 6.034801 2.765253 23 H 2.920004 4.432169 5.224549 5.226300 3.096109 16 17 18 19 20 16 H 0.000000 17 C 2.205935 0.000000 18 H 2.786214 1.077464 0.000000 19 O 3.295854 1.393494 2.113870 0.000000 20 O 2.113848 2.234676 3.295862 2.294970 0.000000 21 C 3.219288 2.212093 3.219308 1.426229 1.426222 22 H 3.683295 2.765248 3.683305 2.071935 2.071943 23 H 4.056624 3.096128 4.056641 2.069987 2.069990 21 22 23 21 C 0.000000 22 H 1.104370 0.000000 23 H 1.091618 1.813197 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): 1.7761387 0.7533049 0.7269352 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 610.3432422935 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000341 0.000001 -0.000026 Rot= 1.000000 -0.000001 0.000039 0.000001 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528210248 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-02 4.88D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-07 6.87D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-10 1.82D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-13 3.96D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000637474 -0.000002674 0.000142116 2 6 0.000511455 0.000000018 0.000064758 3 6 0.000502086 0.000000513 0.000057199 4 6 0.000628358 0.000002758 0.000136219 5 1 0.000063247 0.000000998 0.000021112 6 1 0.000061706 -0.000000775 0.000019605 7 6 0.000298304 -0.000003474 -0.000064417 8 1 0.000029656 0.000003058 -0.000021960 9 1 0.000006969 0.000000194 -0.000003108 10 6 0.000315022 0.000003615 -0.000054900 11 1 0.000030052 -0.000000712 -0.000017446 12 1 0.000012715 -0.000001225 -0.000001669 13 1 0.000043581 0.000000024 0.000005826 14 1 0.000045241 0.000000130 0.000007037 15 6 -0.000453723 -0.000000128 0.000007885 16 1 -0.000033804 -0.000000518 0.000004769 17 6 -0.000456808 -0.000000709 0.000005458 18 1 -0.000034300 0.000000415 0.000004352 19 8 -0.000746838 0.000000422 -0.000077199 20 8 -0.000740488 -0.000002225 -0.000072438 21 6 -0.000612318 0.000000153 -0.000131403 22 1 -0.000046117 0.000000260 -0.000019706 23 1 -0.000061469 -0.000000119 -0.000012093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746838 RMS 0.000225380 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 = 0.000000018 at pt 57 Maximum DWI gradient std dev = 0.003096578 at pt 17 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 = 0.26347 NET REACTION COORDINATE UP TO THIS POINT = 10.27637 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357095 -0.731884 -0.656363 2 6 0 1.760635 -1.428744 0.321222 3 6 0 1.758625 1.428862 0.323198 4 6 0 2.355614 0.734194 -0.655619 5 1 0 2.860111 -1.247942 -1.471400 6 1 0 2.856961 1.252093 -1.470517 7 6 0 1.044534 -0.781540 1.482667 8 1 0 0.011260 -1.152715 1.485275 9 1 0 1.488287 -1.158453 2.415391 10 6 0 1.045867 0.779039 1.485239 11 1 0 0.013231 1.151819 1.493442 12 1 0 1.494204 1.152261 2.417300 13 1 0 1.771270 2.517674 0.309515 14 1 0 1.775156 -2.517515 0.306227 15 6 0 -1.324274 0.665814 -1.260842 16 1 0 -0.856739 1.394652 -1.902097 17 6 0 -1.324382 -0.664066 -1.262308 18 1 0 -0.856906 -1.391587 -1.905105 19 8 0 -1.999104 -1.147756 -0.143138 20 8 0 -1.998958 1.147187 -0.140684 21 6 0 -2.692669 -0.000755 0.344270 22 1 0 -3.722072 -0.000277 -0.055694 23 1 0 -2.691052 -0.001931 1.435867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340541 0.000000 3 C 2.446739 2.857607 0.000000 4 C 1.466079 2.446737 1.340539 0.000000 5 H 1.087946 2.110694 3.405750 2.202017 0.000000 6 H 2.202017 3.405752 2.110689 1.087946 2.500037 7 C 2.510125 1.510174 2.596184 2.930640 3.498622 8 H 3.204162 2.119321 3.326898 3.693217 4.106939 9 H 3.220631 2.129031 3.338347 3.710186 4.122748 10 C 2.930642 2.596176 1.510176 2.510124 4.017691 11 H 3.696443 3.329688 2.119581 3.206186 4.759607 12 H 3.707018 3.335583 2.128777 3.218640 4.769555 13 H 3.440311 3.946449 1.088971 2.110389 4.305473 14 H 2.110382 1.088971 3.946448 3.440304 2.439037 15 C 3.983896 4.050526 3.549040 3.729952 4.606069 16 H 4.050029 4.445824 3.434128 3.508436 4.580805 17 C 3.731626 3.551004 4.049581 3.983161 4.230202 18 H 3.510607 3.436485 4.445365 4.049746 3.744990 19 O 4.405998 3.798713 4.580061 4.771577 5.038481 20 O 4.772004 4.580755 3.796572 4.404318 5.578351 21 C 5.199609 4.676708 4.675283 5.198566 5.973734 22 H 6.152424 5.678262 5.676622 6.151229 6.847337 23 H 5.513079 4.805803 4.804667 5.512262 6.389065 6 7 8 9 10 6 H 0.000000 7 C 4.017693 0.000000 8 H 4.755820 1.097922 0.000000 9 H 4.773289 1.099525 1.745496 0.000000 10 C 3.498619 1.560582 2.191366 2.194264 0.000000 11 H 4.108760 2.191251 2.304549 2.891909 1.097893 12 H 4.120946 2.194386 2.894946 2.310723 1.099564 13 H 2.439044 3.576205 4.236957 4.246022 2.220673 14 H 4.305469 2.220682 2.522729 2.525454 3.576199 15 C 4.227341 3.902938 3.554133 4.975253 3.629235 16 H 3.741411 4.450537 4.326290 5.536984 3.933565 17 C 4.604199 3.627733 3.093854 4.656286 3.905079 18 H 4.579380 3.932509 3.507912 4.921480 4.452706 19 O 5.576969 3.470027 2.587145 4.325284 3.954238 20 O 5.035813 3.951974 3.460385 4.900038 3.471328 21 C 5.971723 3.984001 3.152799 4.807307 3.985792 22 H 6.844986 5.069267 4.200056 5.881792 5.071001 23 H 6.387496 3.816357 2.937556 4.445659 3.817972 11 12 13 14 15 11 H 0.000000 12 H 1.745507 0.000000 13 H 2.521496 2.526633 0.000000 14 H 4.240032 4.242973 5.035191 0.000000 15 C 3.100193 4.659311 3.934183 4.711237 0.000000 16 H 3.513616 4.923706 3.613702 5.206593 1.077497 17 C 3.561012 4.978252 4.709263 3.937347 1.329881 18 H 4.333148 5.539139 5.205206 3.617382 2.205993 19 O 3.466400 4.903991 5.277878 4.040198 2.234658 20 O 2.592160 4.329606 4.036773 5.279555 1.393439 21 C 3.157676 4.812153 5.125471 5.128059 2.212059 22 H 4.204716 5.886730 6.053946 6.056978 2.765049 23 H 2.940680 4.451038 5.246846 5.248929 3.096160 16 17 18 19 20 16 H 0.000000 17 C 2.205978 0.000000 18 H 2.786240 1.077500 0.000000 19 O 3.295872 1.393466 2.113906 0.000000 20 O 2.113878 2.234666 3.295881 2.294944 0.000000 21 C 3.219311 2.212077 3.219336 1.426257 1.426249 22 H 3.683091 2.765041 3.683102 2.071949 2.071960 23 H 4.056742 3.096185 4.056763 2.070015 2.070019 21 22 23 21 C 0.000000 22 H 1.104374 0.000000 23 H 1.091600 1.813219 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): 1.7785789 0.7466477 0.7203260 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 609.4079665520 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000334 0.000001 -0.000046 Rot= 1.000000 -0.000001 0.000047 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528345998 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-02 4.93D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-07 6.90D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-10 1.78D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-13 4.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000601447 -0.000003505 0.000133972 2 6 0.000463332 0.000001362 0.000047461 3 6 0.000450904 -0.000000796 0.000037030 4 6 0.000589294 0.000003521 0.000126085 5 1 0.000060314 0.000001358 0.000021774 6 1 0.000058350 -0.000000986 0.000019631 7 6 0.000242948 -0.000004088 -0.000086906 8 1 0.000026264 0.000003407 -0.000024316 9 1 0.000001260 0.000000412 -0.000006202 10 6 0.000264839 0.000003891 -0.000074463 11 1 0.000026327 -0.000000248 -0.000018413 12 1 0.000008963 -0.000001630 -0.000003897 13 1 0.000038693 0.000000010 0.000003878 14 1 0.000040900 0.000000182 0.000005535 15 6 -0.000390689 -0.000000122 0.000034477 16 1 -0.000027845 -0.000000749 0.000007932 17 6 -0.000394622 -0.000000843 0.000031328 18 1 -0.000028463 0.000000607 0.000007379 19 8 -0.000685469 0.000000069 -0.000057669 20 8 -0.000677464 -0.000002256 -0.000051512 21 6 -0.000569108 0.000000214 -0.000121886 22 1 -0.000041678 0.000000334 -0.000019256 23 1 -0.000058499 -0.000000144 -0.000011961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685469 RMS 0.000205428 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 = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.004157191 at pt 26 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 = 0.26347 NET REACTION COORDINATE UP TO THIS POINT = 10.53984 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.371540 -0.731911 -0.653194 2 6 0 1.771534 -1.428770 0.322209 3 6 0 1.769144 1.428911 0.323917 4 6 0 2.369711 0.734222 -0.652683 5 1 0 2.878138 -1.247951 -1.466013 6 1 0 2.874182 1.252088 -1.465664 7 6 0 1.049934 -0.781528 1.480263 8 1 0 0.016340 -1.152016 1.477744 9 1 0 1.488712 -1.158877 2.415158 10 6 0 1.051880 0.779071 1.483211 11 1 0 0.019194 1.151940 1.487948 12 1 0 1.496891 1.151983 2.417000 13 1 0 1.782040 2.517722 0.310363 14 1 0 1.786709 -2.517538 0.307617 15 6 0 -1.333207 0.665816 -1.259731 16 1 0 -0.863815 1.394646 -1.899694 17 6 0 -1.333425 -0.664092 -1.261289 18 1 0 -0.864195 -1.391605 -1.902872 19 8 0 -2.011269 -1.147771 -0.144032 20 8 0 -2.010949 1.147154 -0.141448 21 6 0 -2.706238 -0.000750 0.341414 22 1 0 -3.734426 -0.000172 -0.061665 23 1 0 -2.707872 -0.001990 1.432996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340534 0.000000 3 C 2.446790 2.857682 0.000000 4 C 1.466134 2.446786 1.340530 0.000000 5 H 1.087940 2.110689 3.405775 2.202047 0.000000 6 H 2.202047 3.405778 2.110681 1.087940 2.500042 7 C 2.510128 1.510204 2.596236 2.930660 3.498632 8 H 3.203803 2.119566 3.326384 3.692556 4.106677 9 H 3.221252 2.129146 3.338949 3.711015 4.123339 10 C 2.930665 2.596226 1.510206 2.510126 4.017706 11 H 3.696879 3.330121 2.119908 3.206512 4.760139 12 H 3.706772 3.335245 2.128805 3.218586 4.769205 13 H 3.440358 3.946523 1.088971 2.110376 4.305489 14 H 2.110366 1.088972 3.946522 3.440350 2.439022 15 C 4.005831 4.065617 3.565787 3.752971 4.630386 16 H 4.067374 4.455737 3.446461 3.528015 4.601479 17 C 3.755149 3.568329 4.064416 4.004859 4.256767 18 H 3.530846 3.449556 4.455152 4.066972 3.770482 19 O 4.431839 3.821771 4.598890 4.795165 5.065961 20 O 4.795725 4.599733 3.819039 4.429679 5.603050 21 C 5.225674 4.700005 4.698221 5.224334 6.000629 22 H 6.178040 5.701215 5.699144 6.176498 6.874238 23 H 5.539440 4.830593 4.829204 5.538404 6.415620 6 7 8 9 10 6 H 0.000000 7 C 4.017706 0.000000 8 H 4.755064 1.097991 0.000000 9 H 4.774207 1.099522 1.745472 0.000000 10 C 3.498627 1.560603 2.191227 2.194309 0.000000 11 H 4.109113 2.191069 2.303981 2.891208 1.097950 12 H 4.120926 2.194473 2.895280 2.310875 1.099573 13 H 2.439032 3.576268 4.236444 4.246596 2.220723 14 H 4.305485 2.220736 2.523501 2.525171 3.576259 15 C 4.253028 3.909185 3.552402 4.979713 3.636647 16 H 3.765810 4.452221 4.320561 5.538304 3.936098 17 C 4.627902 3.634597 3.092286 4.661065 3.912120 18 H 4.599536 3.934677 3.501615 4.922978 4.455192 19 O 5.601220 3.484742 2.596415 4.335832 3.967810 20 O 5.062516 3.964690 3.466680 4.909343 3.486535 21 C 5.998018 4.001926 3.166873 4.820713 4.004406 22 H 6.871177 5.087058 4.214827 5.895627 5.089459 23 H 6.413600 3.838101 2.957346 4.462550 3.840354 11 12 13 14 15 11 H 0.000000 12 H 1.745488 0.000000 13 H 2.521843 2.526751 0.000000 14 H 4.240562 4.242508 5.035262 0.000000 15 C 3.100813 4.665208 3.949622 4.724849 0.000000 16 H 3.509234 4.926019 3.625769 5.215619 1.077531 17 C 3.561720 4.983837 4.722304 3.953728 1.329909 18 H 4.329856 5.541287 5.213809 3.630603 2.206034 19 O 3.474882 4.914767 5.294479 4.062621 2.234648 20 O 2.603158 4.341731 4.058246 5.296588 1.393405 21 C 3.173517 4.827333 5.146679 5.149945 2.212056 22 H 4.221176 5.902366 6.075327 6.079181 2.764916 23 H 2.961666 4.469894 5.269589 5.272165 3.096199 16 17 18 19 20 16 H 0.000000 17 C 2.206014 0.000000 18 H 2.786253 1.077535 0.000000 19 O 3.295889 1.393442 2.113942 0.000000 20 O 2.113906 2.234658 3.295900 2.294927 0.000000 21 C 3.219350 2.212079 3.219382 1.426288 1.426277 22 H 3.682971 2.764904 3.682982 2.071965 2.071979 23 H 4.056841 3.096232 4.056869 2.070045 2.070050 21 22 23 21 C 0.000000 22 H 1.104375 0.000000 23 H 1.091583 1.813236 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): 1.7815111 0.7401944 0.7138396 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 608.5105056249 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000325 0.000002 -0.000066 Rot= 1.000000 -0.000001 0.000055 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528469950 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-02 4.96D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-07 6.93D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-10 1.74D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-13 4.05D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000566082 -0.000004493 0.000126992 2 6 0.000420364 0.000002710 0.000033747 3 6 0.000403636 -0.000002128 0.000019089 4 6 0.000549569 0.000004405 0.000116243 5 1 0.000057168 0.000001801 0.000022614 6 1 0.000054636 -0.000001181 0.000019504 7 6 0.000193786 -0.000004897 -0.000105381 8 1 0.000023771 0.000004016 -0.000026386 9 1 -0.000004187 0.000000635 -0.000009358 10 6 0.000223079 0.000004104 -0.000088757 11 1 0.000023190 0.000000345 -0.000018505 12 1 0.000006370 -0.000002072 -0.000005653 13 1 0.000034147 0.000000000 0.000002123 14 1 0.000037129 0.000000242 0.000004433 15 6 -0.000335073 -0.000000057 0.000056391 16 1 -0.000022761 -0.000001049 0.000010671 17 6 -0.000340225 -0.000001040 0.000052173 18 1 -0.000023548 0.000000848 0.000009910 19 8 -0.000628183 -0.000000116 -0.000041595 20 8 -0.000617821 -0.000002624 -0.000033367 21 6 -0.000528231 0.000000295 -0.000113931 22 1 -0.000037274 0.000000440 -0.000018790 23 1 -0.000055624 -0.000000182 -0.000012167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628183 RMS 0.000187395 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.005600577 at pt 26 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 = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 10.80332 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.386412 -0.731938 -0.649920 2 6 0 1.782355 -1.428787 0.322979 3 6 0 1.779395 1.428959 0.324278 4 6 0 2.384062 0.734245 -0.649763 5 1 0 2.897059 -1.247966 -1.460204 6 1 0 2.891900 1.252077 -1.460659 7 6 0 1.054586 -0.781504 1.477182 8 1 0 0.020650 -1.151146 1.468820 9 1 0 1.487690 -1.159443 2.414477 10 6 0 1.057438 0.779111 1.480690 11 1 0 0.024798 1.152277 1.482046 12 1 0 1.499223 1.151513 2.416229 13 1 0 1.792389 2.517770 0.310755 14 1 0 1.798235 -2.517552 0.308833 15 6 0 -1.341555 0.665815 -1.258002 16 1 0 -0.869957 1.394633 -1.896407 17 6 0 -1.341933 -0.664120 -1.259694 18 1 0 -0.870645 -1.391619 -1.899837 19 8 0 -2.023464 -1.147797 -0.144707 20 8 0 -2.022894 1.147116 -0.141932 21 6 0 -2.720002 -0.000742 0.338497 22 1 0 -3.746788 -0.000021 -0.068138 23 1 0 -2.725366 -0.002076 1.430052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340529 0.000000 3 C 2.446837 2.857748 0.000000 4 C 1.466185 2.446832 1.340525 0.000000 5 H 1.087935 2.110688 3.405800 2.202076 0.000000 6 H 2.202075 3.405803 2.110676 1.087935 2.500048 7 C 2.510136 1.510234 2.596282 2.930682 3.498647 8 H 3.203378 2.119821 3.325673 3.691722 4.106371 9 H 3.221954 2.129257 3.339738 3.712021 4.123991 10 C 2.930690 2.596270 1.510236 2.510135 4.017724 11 H 3.697671 3.330816 2.120281 3.207100 4.761080 12 H 3.706180 3.334638 2.128787 3.218285 4.768456 13 H 3.440402 3.946589 1.088972 2.110363 4.305503 14 H 2.110350 1.088973 3.946586 3.440390 2.439007 15 C 4.027557 4.079911 3.581386 3.775561 4.655028 16 H 4.084112 4.464541 3.457120 3.546670 4.622121 17 C 3.778489 3.584794 4.078312 4.026224 4.283706 18 H 3.550477 3.461314 4.463749 4.083515 3.795985 19 O 4.458159 3.844729 4.617505 4.819071 5.094321 20 O 4.819842 4.618586 3.841118 4.455291 5.628516 21 C 5.252340 4.723427 4.721103 5.250555 6.028454 22 H 6.204057 5.724139 5.721422 6.201996 6.901878 23 H 5.566800 4.855992 4.854221 5.565434 6.443406 6 7 8 9 10 6 H 0.000000 7 C 4.017721 0.000000 8 H 4.754094 1.098057 0.000000 9 H 4.775344 1.099517 1.745435 0.000000 10 C 3.498640 1.560622 2.191110 2.194326 0.000000 11 H 4.109714 2.190889 2.303464 2.890247 1.097998 12 H 4.120670 2.194554 2.895859 2.310986 1.099586 13 H 2.439018 3.576326 4.235695 4.247397 2.220773 14 H 4.305498 2.220792 2.524371 2.524804 3.576314 15 C 4.278657 3.913752 3.548593 4.982298 3.642587 16 H 3.789691 4.452026 4.312647 5.537646 3.936814 17 C 4.651617 3.639722 3.088466 4.663866 3.917857 18 H 4.619388 3.934846 3.492862 4.922291 4.456180 19 O 5.626004 3.498441 2.604205 4.344855 3.980810 20 O 5.089720 3.976429 3.471686 4.917280 3.500968 21 C 6.024944 4.019167 3.179974 4.832903 4.022664 22 H 6.897756 5.104109 4.228584 5.908249 5.107495 23 H 6.440713 3.859762 2.976990 4.478664 3.862955 11 12 13 14 15 11 H 0.000000 12 H 1.745459 0.000000 13 H 2.522077 2.526979 0.000000 14 H 4.241363 4.241765 5.035326 0.000000 15 C 3.100230 4.669678 3.963879 4.737835 0.000000 16 H 3.503322 4.926555 3.636081 5.223746 1.077562 17 C 3.561515 4.988096 4.734417 3.969402 1.329936 18 H 4.325547 5.541860 5.221282 3.642646 2.206070 19 O 3.483108 4.924890 5.310796 4.085011 2.234639 20 O 2.613498 4.353104 4.079216 5.313568 1.393372 21 C 3.189213 4.842160 5.167720 5.172010 2.212063 22 H 4.237419 5.917664 6.096336 6.101423 2.764826 23 H 2.983058 4.488927 5.292689 5.296010 3.096231 16 17 18 19 20 16 H 0.000000 17 C 2.206043 0.000000 18 H 2.786254 1.077567 0.000000 19 O 3.295903 1.393422 2.113982 0.000000 20 O 2.113933 2.234653 3.295919 2.294914 0.000000 21 C 3.219399 2.212094 3.219441 1.426320 1.426305 22 H 3.682904 2.764808 3.682916 2.071980 2.071999 23 H 4.056929 3.096276 4.056967 2.070075 2.070083 21 22 23 21 C 0.000000 22 H 1.104375 0.000000 23 H 1.091569 1.813252 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): 1.7849235 0.7339527 0.7074898 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 607.6518878707 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000315 0.000003 -0.000086 Rot= 1.000000 -0.000001 0.000063 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528583259 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-02 4.99D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-07 6.96D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-10 1.69D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-13 4.08D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000531659 -0.000005589 0.000121303 2 6 0.000382293 0.000004010 0.000023787 3 6 0.000359376 -0.000003460 0.000002776 4 6 0.000508753 0.000005332 0.000106346 5 1 0.000053857 0.000002353 0.000023693 6 1 0.000050549 -0.000001318 0.000019082 7 6 0.000149766 -0.000005968 -0.000120278 8 1 0.000022298 0.000005022 -0.000028352 9 1 -0.000009642 0.000000894 -0.000012802 10 6 0.000189861 0.000004131 -0.000097560 11 1 0.000020533 0.000001149 -0.000017588 12 1 0.000005153 -0.000002583 -0.000006814 13 1 0.000029814 -0.000000012 0.000000462 14 1 0.000033920 0.000000318 0.000003751 15 6 -0.000286125 0.000000057 0.000073993 16 1 -0.000018467 -0.000001414 0.000013023 17 6 -0.000293067 -0.000001265 0.000068169 18 1 -0.000019491 0.000001119 0.000011939 19 8 -0.000575031 -0.000000270 -0.000029240 20 8 -0.000561258 -0.000003271 -0.000017869 21 6 -0.000489112 0.000000405 -0.000107007 22 1 -0.000032923 0.000000595 -0.000018184 23 1 -0.000052717 -0.000000237 -0.000012631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575031 RMS 0.000171000 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 = 0.000000011 at pt 12 Maximum DWI gradient std dev = 0.007583505 at pt 34 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 = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 11.06680 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.401690 -0.731968 -0.646512 2 6 0 1.793131 -1.428796 0.323591 3 6 0 1.789296 1.429008 0.324254 4 6 0 2.398542 0.734262 -0.646901 5 1 0 2.916883 -1.247989 -1.453910 6 1 0 2.909884 1.252056 -1.455609 7 6 0 1.058437 -0.781463 1.473410 8 1 0 0.024110 -1.149990 1.458299 9 1 0 1.484967 -1.160246 2.413367 10 6 0 1.062657 0.779163 1.477771 11 1 0 0.030197 1.152936 1.476113 12 1 0 1.501587 1.150750 2.414999 13 1 0 1.802176 2.517820 0.310622 14 1 0 1.809830 -2.517557 0.309979 15 6 0 -1.349310 0.665811 -1.255673 16 1 0 -0.875165 1.394613 -1.892254 17 6 0 -1.349927 -0.664148 -1.257572 18 1 0 -0.876311 -1.391626 -1.896070 19 8 0 -2.035674 -1.147839 -0.145197 20 8 0 -2.034734 1.147063 -0.142129 21 6 0 -2.733916 -0.000730 0.335511 22 1 0 -3.759113 0.000203 -0.075111 23 1 0 -2.743476 -0.002208 1.427025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340527 0.000000 3 C 2.446881 2.857806 0.000000 4 C 1.466233 2.446874 1.340521 0.000000 5 H 1.087931 2.110692 3.405824 2.202103 0.000000 6 H 2.202101 3.405827 2.110674 1.087929 2.500056 7 C 2.510150 1.510265 2.596323 2.930704 3.498667 8 H 3.202790 2.120078 3.324630 3.690556 4.105935 9 H 3.222835 2.129377 3.340845 3.713357 4.124792 10 C 2.930717 2.596306 1.510265 2.510147 4.017742 11 H 3.698970 3.331904 2.120713 3.208043 4.762608 12 H 3.705086 3.333623 2.128712 3.217642 4.767124 13 H 3.440442 3.946647 1.088974 2.110351 4.305516 14 H 2.110332 1.088974 3.946644 3.440425 2.438990 15 C 4.049057 4.093457 3.595759 3.797590 4.679993 16 H 4.100244 4.472294 3.466042 3.564285 4.642750 17 C 3.801661 3.600497 4.091234 4.047159 4.311043 18 H 3.569571 3.471916 4.471160 4.099327 3.821578 19 O 4.484916 3.867616 4.635830 4.843170 5.123532 20 O 4.844276 4.637294 3.862668 4.480975 5.654693 21 C 5.279539 4.746965 4.743809 5.277071 6.057162 22 H 6.230415 5.747036 5.743328 6.227561 6.930224 23 H 5.595073 4.881959 4.879601 5.593203 6.472359 6 7 8 9 10 6 H 0.000000 7 C 4.017737 0.000000 8 H 4.752723 1.098122 0.000000 9 H 4.776879 1.099510 1.745383 0.000000 10 C 3.498656 1.560638 2.191024 2.194310 0.000000 11 H 4.110647 2.190705 2.303003 2.888878 1.098036 12 H 4.120094 2.194634 2.896828 2.311057 1.099606 13 H 2.439005 3.576380 4.234561 4.248568 2.220823 14 H 4.305508 2.220853 2.525406 2.524296 3.576362 15 C 4.303998 3.916598 3.542465 4.982917 3.647211 16 H 3.812818 4.449924 4.302315 5.534971 3.935861 17 C 4.675153 3.643109 3.082204 4.664604 3.922475 18 H 4.638786 3.933058 3.481515 4.919392 4.455864 19 O 5.651126 3.511075 2.610349 4.352163 3.993372 20 O 5.117177 3.987090 3.475149 4.923670 3.514719 21 C 6.052278 4.035629 3.191890 4.843650 4.040663 22 H 6.924481 5.120323 4.241117 5.919421 5.125201 23 H 6.468635 3.881228 2.996317 4.493735 3.885842 11 12 13 14 15 11 H 0.000000 12 H 1.745422 0.000000 13 H 2.522139 2.527377 0.000000 14 H 4.242580 4.240589 5.035383 0.000000 15 C 3.098869 4.672966 3.976818 4.750291 0.000000 16 H 3.496282 4.925530 3.644504 5.231071 1.077591 17 C 3.560839 4.991269 4.745515 3.984521 1.329960 18 H 4.320668 5.541064 5.227576 3.653728 2.206101 19 O 3.491424 4.934606 5.326718 4.107459 2.234632 20 O 2.623486 4.363997 4.099492 5.330526 1.393338 21 C 3.205034 4.856919 5.188434 5.194295 2.212075 22 H 4.253700 5.932905 6.116790 6.123769 2.764762 23 H 3.005001 4.508433 5.316000 5.320467 3.096258 16 17 18 19 20 16 H 0.000000 17 C 2.206064 0.000000 18 H 2.786242 1.077597 0.000000 19 O 3.295915 1.393407 2.114027 0.000000 20 O 2.113959 2.234650 3.295936 2.294905 0.000000 21 C 3.219453 2.212117 3.219509 1.426352 1.426333 22 H 3.682872 2.764734 3.682883 2.071993 2.072019 23 H 4.057008 3.096321 4.057061 2.070106 2.070117 21 22 23 21 C 0.000000 22 H 1.104373 0.000000 23 H 1.091557 1.813267 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): 1.7887934 0.7279265 0.7012878 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.8322727205 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000305 0.000004 -0.000104 Rot= 1.000000 -0.000001 0.000070 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528686899 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638424. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.03D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-02 5.03D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-04 2.55D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-07 7.00D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-10 1.63D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-13 4.10D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000498783 -0.000006715 0.000117186 2 6 0.000349201 0.000005177 0.000018129 3 6 0.000317134 -0.000004766 -0.000012674 4 6 0.000466271 0.000006172 0.000095883 5 1 0.000050460 0.000003072 0.000025147 6 1 0.000046073 -0.000001339 0.000018156 7 6 0.000109333 -0.000007459 -0.000132249 8 1 0.000022184 0.000006701 -0.000030522 9 1 -0.000015615 0.000001286 -0.000017006 10 6 0.000165572 0.000003801 -0.000100424 11 1 0.000018288 0.000002265 -0.000015444 12 1 0.000005617 -0.000003252 -0.000007256 13 1 0.000025549 -0.000000046 -0.000001231 14 1 0.000031323 0.000000435 0.000003562 15 6 -0.000243199 0.000000230 0.000087639 16 1 -0.000014894 -0.000001836 0.000015017 17 6 -0.000252830 -0.000001477 0.000079353 18 1 -0.000016255 0.000001394 0.000013418 19 8 -0.000526061 -0.000000509 -0.000020802 20 8 -0.000507252 -0.000004203 -0.000004546 21 6 -0.000451328 0.000000557 -0.000100696 22 1 -0.000028654 0.000000832 -0.000017377 23 1 -0.000049699 -0.000000320 -0.000013263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526061 RMS 0.000156006 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 = 0.000000008 at pt 10 Maximum DWI gradient std dev = 0.010494318 at pt 52 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 = 0.26348 NET REACTION COORDINATE UP TO THIS POINT = 11.33027 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.417377 -0.732002 -0.642912 2 6 0 1.803939 -1.428792 0.324143 3 6 0 1.798727 1.429060 0.323795 4 6 0 2.412979 0.734269 -0.644168 5 1 0 2.937678 -1.248028 -1.447019 6 1 0 2.927799 1.252016 -1.450689 7 6 0 1.061387 -0.781395 1.468908 8 1 0 0.026577 -1.148349 1.445796 9 1 0 1.480085 -1.161447 2.411857 10 6 0 1.067726 0.779232 1.474600 11 1 0 0.035644 1.154104 1.470756 12 1 0 1.504622 1.149520 2.413326 13 1 0 1.811178 2.517876 0.309836 14 1 0 1.821672 -2.517548 0.311228 15 6 0 -1.356471 0.665805 -1.252771 16 1 0 -0.879449 1.394593 -1.887262 17 6 0 -1.357454 -0.664176 -1.254998 18 1 0 -0.881296 -1.391620 -1.891689 19 8 0 -2.047897 -1.147905 -0.145557 20 8 0 -2.046391 1.146988 -0.142025 21 6 0 -2.747922 -0.000715 0.332456 22 1 0 -3.771350 0.000545 -0.082547 23 1 0 -2.762107 -0.002418 1.423909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340528 0.000000 3 C 2.446924 2.857857 0.000000 4 C 1.466278 2.446914 1.340519 0.000000 5 H 1.087927 2.110700 3.405847 2.202131 0.000000 6 H 2.202126 3.405851 2.110673 1.087924 2.500066 7 C 2.510165 1.510296 2.596356 2.930721 3.498692 8 H 3.201870 2.120323 3.323017 3.688782 4.105220 9 H 3.224058 2.129532 3.342493 3.715281 4.125893 10 C 2.930740 2.596331 1.510295 2.510160 4.017756 11 H 3.701032 3.333609 2.121221 3.209500 4.765024 12 H 3.703219 3.331962 2.128563 3.216491 4.764888 13 H 3.440481 3.946700 1.088976 2.110342 4.305528 14 H 2.110313 1.088977 3.946695 3.440456 2.438972 15 C 4.070347 4.106360 3.608793 3.818880 4.705338 16 H 4.115808 4.479106 3.473123 3.580698 4.663445 17 C 3.824735 3.615623 4.103132 4.067545 4.338884 18 H 3.588284 3.481634 4.477401 4.114360 3.847455 19 O 4.512096 3.890522 4.653768 4.867300 5.153619 20 O 4.868954 4.655856 3.883488 4.506492 5.681554 21 C 5.307206 4.770630 4.766167 5.303668 6.086737 22 H 6.257074 5.769944 5.764679 6.252975 6.959294 23 H 5.624153 4.908443 4.905159 5.621492 6.502410 6 7 8 9 10 6 H 0.000000 7 C 4.017748 0.000000 8 H 4.750628 1.098190 0.000000 9 H 4.779115 1.099500 1.745317 0.000000 10 C 3.498673 1.560650 2.190979 2.194248 0.000000 11 H 4.112054 2.190505 2.302607 2.886843 1.098061 12 H 4.119047 2.194724 2.898436 2.311098 1.099635 13 H 2.438994 3.576426 4.232778 4.250356 2.220873 14 H 4.305517 2.220920 2.526721 2.523555 3.576399 15 C 4.328717 3.917648 3.533588 4.981406 3.650774 16 H 3.834849 4.445858 4.289139 5.530205 3.933482 17 C 4.698242 3.644749 3.073150 4.663124 3.926274 18 H 4.657520 3.929377 3.467307 4.914225 4.454569 19 O 5.676315 3.522567 2.614545 4.357431 4.005731 20 O 5.144531 3.996505 3.476628 4.928206 3.527952 21 C 6.079700 4.051151 3.202254 4.852551 4.058569 22 H 6.951014 5.135542 4.252063 5.928731 5.142735 23 H 6.497073 3.902300 3.015029 4.507282 3.909114 11 12 13 14 15 11 H 0.000000 12 H 1.745381 0.000000 13 H 2.521929 2.528051 0.000000 14 H 4.244459 4.238717 5.035435 0.000000 15 C 3.097422 4.675479 3.988221 4.762398 0.000000 16 H 3.488770 4.923303 3.650819 5.237773 1.077618 17 C 3.560421 4.993753 4.755458 3.999362 1.329983 18 H 4.315962 5.539237 5.232617 3.664232 2.206129 19 O 3.500409 4.944334 5.342078 4.130151 2.234623 20 O 2.633625 4.374873 4.118780 5.347539 1.393300 21 C 3.221425 4.872083 5.208570 5.216905 2.212087 22 H 4.270440 5.948563 6.136411 6.146361 2.764713 23 H 3.027731 4.528895 5.339286 5.345557 3.096280 16 17 18 19 20 16 H 0.000000 17 C 2.206077 0.000000 18 H 2.786217 1.077626 0.000000 19 O 3.295923 1.393401 2.114080 0.000000 20 O 2.113981 2.234649 3.295952 2.294897 0.000000 21 C 3.219507 2.212146 3.219585 1.426386 1.426359 22 H 3.682860 2.764668 3.682870 2.072003 2.072041 23 H 4.057080 3.096371 4.057157 2.070135 2.070153 21 22 23 21 C 0.000000 22 H 1.104370 0.000000 23 H 1.091546 1.813281 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): 1.7930852 0.7221175 0.6952444 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.0513022237 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000295 0.000006 -0.000121 Rot= 1.000000 -0.000002 0.000076 0.000004 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528781741 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.65D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-02 5.06D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-04 2.55D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-07 7.05D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-10 1.67D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-13 4.10D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468601 -0.000007718 0.000115189 2 6 0.000321588 0.000006067 0.000017966 3 6 0.000275582 -0.000006013 -0.000028329 4 6 0.000421246 0.000006682 0.000084042 5 1 0.000047089 0.000004091 0.000027268 6 1 0.000041163 -0.000001166 0.000016415 7 6 0.000070065 -0.000009734 -0.000142183 8 1 0.000024312 0.000009617 -0.000033374 9 1 -0.000023069 0.000002085 -0.000023027 10 6 0.000151109 0.000002884 -0.000096357 11 1 0.000016616 0.000003768 -0.000011658 12 1 0.000008186 -0.000004333 -0.000006985 13 1 0.000021150 -0.000000162 -0.000003146 14 1 0.000029474 0.000000657 0.000004020 15 6 -0.000205644 0.000000471 0.000097740 16 1 -0.000011962 -0.000002311 0.000016688 17 6 -0.000219419 -0.000001590 0.000085583 18 1 -0.000013819 0.000001631 0.000014250 19 8 -0.000481532 -0.000000969 -0.000016602 20 8 -0.000455095 -0.000005486 0.000007433 21 6 -0.000414593 0.000000776 -0.000094635 22 1 -0.000024520 0.000001202 -0.000016344 23 1 -0.000046525 -0.000000448 -0.000013954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481532 RMS 0.000142272 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 = 0.000000012 at pt 10 Maximum DWI gradient std dev = 0.015317363 at pt 35 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 = 0.26346 NET REACTION COORDINATE UP TO THIS POINT = 11.59374 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.433505 -0.732048 -0.639018 2 6 0 1.814912 -1.428775 0.324798 3 6 0 1.807479 1.429119 0.322800 4 6 0 2.427098 0.734257 -0.641685 5 1 0 2.959609 -1.248092 -1.439326 6 1 0 2.945104 1.251937 -1.446198 7 6 0 1.063243 -0.781280 1.463590 8 1 0 0.027782 -1.145877 1.430596 9 1 0 1.472207 -1.163320 2.409981 10 6 0 1.072955 0.779325 1.471419 11 1 0 0.041555 1.156095 1.466994 12 1 0 1.509400 1.147513 2.411235 13 1 0 1.819004 2.517939 0.308168 14 1 0 1.834076 -2.517521 0.312879 15 6 0 -1.363026 0.665804 -1.249332 16 1 0 -0.882813 1.394584 -1.881463 17 6 0 -1.364586 -0.664196 -1.252092 18 1 0 -0.885764 -1.391591 -1.886886 19 8 0 -2.060133 -1.148009 -0.145874 20 8 0 -2.057739 1.146875 -0.141586 21 6 0 -2.761921 -0.000694 0.329349 22 1 0 -3.783423 0.001082 -0.090361 23 1 0 -2.781091 -0.002761 1.420716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340533 0.000000 3 C 2.446966 2.857904 0.000000 4 C 1.466322 2.446951 1.340519 0.000000 5 H 1.087925 2.110714 3.405870 2.202160 0.000000 6 H 2.202152 3.405875 2.110673 1.087918 2.500081 7 C 2.510179 1.510331 2.596372 2.930722 3.498720 8 H 3.200322 2.120531 3.320412 3.685915 4.103964 9 H 3.225908 2.129765 3.345066 3.718236 4.127556 10 C 2.930749 2.596333 1.510325 2.510168 4.017751 11 H 3.704294 3.336309 2.121840 3.211742 4.768842 12 H 3.700103 3.329236 2.128312 3.214540 4.761182 13 H 3.440521 3.946751 1.088979 2.110336 4.305544 14 H 2.110293 1.088980 3.946741 3.440483 2.438954 15 C 4.091469 4.118790 3.620269 3.839135 4.731202 16 H 4.130883 4.485160 3.478166 3.595635 4.684381 17 C 3.847851 3.630477 4.113909 4.087191 4.367454 18 H 3.606899 3.490928 4.482485 4.128536 3.873990 19 O 4.539714 3.913609 4.671152 4.891216 5.184675 20 O 4.893778 4.674282 3.903233 4.531458 5.709096 21 C 5.335267 4.794459 4.787883 5.330008 6.117200 22 H 6.284003 5.792944 5.785168 6.277904 6.989180 23 H 5.653881 4.935361 4.930585 5.649949 6.533478 6 7 8 9 10 6 H 0.000000 7 C 4.017740 0.000000 8 H 4.747234 1.098271 0.000000 9 H 4.782574 1.099483 1.745240 0.000000 10 C 3.498685 1.560655 2.190995 2.194122 0.000000 11 H 4.114179 2.190269 2.302301 2.883691 1.098071 12 H 4.117273 2.194842 2.901118 2.311133 1.099682 13 H 2.438988 3.576453 4.229878 4.253181 2.220927 14 H 4.305526 2.221002 2.528517 2.522428 3.576411 15 C 4.352274 3.916730 3.521158 4.977430 3.653680 16 H 3.855224 4.439695 4.272337 5.523176 3.930062 17 C 4.720453 3.644583 3.060640 4.659108 3.929742 18 H 4.675254 3.923875 3.449729 4.906648 4.452827 19 O 5.701139 3.532753 2.616229 4.360052 4.018270 20 O 5.171218 4.004360 3.475323 4.930316 3.540921 21 C 6.106701 4.065427 3.210395 4.858865 4.076644 22 H 6.976820 5.149469 4.260764 5.935418 5.160351 23 H 6.525548 3.922605 3.032586 4.518416 3.932925 11 12 13 14 15 11 H 0.000000 12 H 1.745346 0.000000 13 H 2.521274 2.529192 0.000000 14 H 4.247419 4.235680 5.035484 0.000000 15 C 3.097041 4.677887 3.997690 4.774465 0.000000 16 H 3.481881 4.920465 3.654617 5.244157 1.077642 17 C 3.561477 4.996203 4.763994 4.014397 1.330004 18 H 4.312671 5.536940 5.236263 3.674808 2.206156 19 O 3.511030 4.954775 5.356588 4.153418 2.234613 20 O 2.644741 4.386500 4.136573 5.364752 1.393254 21 C 3.239117 4.888437 5.227699 5.240027 2.212095 22 H 4.288341 5.965422 6.154721 6.169462 2.764669 23 H 3.051626 4.551107 5.362142 5.371321 3.096295 16 17 18 19 20 16 H 0.000000 17 C 2.206080 0.000000 18 H 2.786181 1.077653 0.000000 19 O 3.295926 1.393406 2.114142 0.000000 20 O 2.113996 2.234651 3.295967 2.294889 0.000000 21 C 3.219556 2.212180 3.219667 1.426420 1.426383 22 H 3.682857 2.764596 3.682861 2.072008 2.072064 23 H 4.057144 3.096431 4.057257 2.070163 2.070191 21 22 23 21 C 0.000000 22 H 1.104367 0.000000 23 H 1.091537 1.813295 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): 1.7977425 0.7165342 0.6893797 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 605.3092234079 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000285 0.000009 -0.000135 Rot= 1.000000 -0.000003 0.000081 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528868703 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.65D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-02 5.10D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 2.56D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-07 7.11D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-10 1.66D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-13 4.10D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000443256 -0.000008169 0.000116210 2 6 0.000300437 0.000006320 0.000025792 3 6 0.000232535 -0.000007019 -0.000045631 4 6 0.000372322 0.000006274 0.000069301 5 1 0.000043882 0.000005699 0.000030642 6 1 0.000035680 -0.000000733 0.000013418 7 6 0.000027859 -0.000013576 -0.000151059 8 1 0.000030949 0.000015022 -0.000037632 9 1 -0.000033843 0.000004062 -0.000033307 10 6 0.000148147 0.000001104 -0.000083005 11 1 0.000016561 0.000005502 -0.000005425 12 1 0.000013363 -0.000006559 -0.000006635 13 1 0.000016296 -0.000000528 -0.000005585 14 1 0.000028645 0.000001159 0.000005427 15 6 -0.000172701 0.000000755 0.000104808 16 1 -0.000009557 -0.000002830 0.000018098 17 6 -0.000193023 -0.000001410 0.000086399 18 1 -0.000012178 0.000001770 0.000014268 19 8 -0.000442178 -0.000001812 -0.000017352 20 8 -0.000403862 -0.000007285 0.000019408 21 6 -0.000378798 0.000001104 -0.000088443 22 1 -0.000020617 0.000001799 -0.000015111 23 1 -0.000043173 -0.000000649 -0.000014589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443256 RMS 0.000129883 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 = 0.000000014 at pt 9 Maximum DWI gradient std dev = 0.024525832 at pt 53 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 = 0.26340 NET REACTION COORDINATE UP TO THIS POINT = 11.85714 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.450105 -0.732116 -0.634666 2 6 0 1.826243 -1.428738 0.325837 3 6 0 1.815159 1.429186 0.321095 4 6 0 2.440402 0.734210 -0.639674 5 1 0 2.982938 -1.248194 -1.430489 6 1 0 2.960852 1.251785 -1.442668 7 6 0 1.063639 -0.781081 1.457296 8 1 0 0.027250 -1.141968 1.411471 9 1 0 1.459862 -1.166319 2.407776 10 6 0 1.078831 0.779449 1.468632 11 1 0 0.048609 1.159429 1.466563 12 1 0 1.517713 1.144185 2.408755 13 1 0 1.824948 2.518009 0.305213 14 1 0 1.847543 -2.517463 0.315440 15 6 0 -1.368920 0.665818 -1.245414 16 1 0 -0.885233 1.394610 -1.874913 17 6 0 -1.371411 -0.664198 -1.249062 18 1 0 -0.889964 -1.391513 -1.882000 19 8 0 -2.072347 -1.148171 -0.146294 20 8 0 -2.068529 1.146698 -0.140745 21 6 0 -2.775709 -0.000665 0.326238 22 1 0 -3.795176 0.001947 -0.098375 23 1 0 -2.800084 -0.003337 1.417491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340541 0.000000 3 C 2.447010 2.857949 0.000000 4 C 1.466366 2.446987 1.340521 0.000000 5 H 1.087926 2.110739 3.405894 2.202194 0.000000 6 H 2.202179 3.405900 2.110673 1.087912 2.500107 7 C 2.510177 1.510373 2.596346 2.930677 3.498743 8 H 3.197637 2.120664 3.316078 3.681106 4.101720 9 H 3.228864 2.130157 3.349197 3.722959 4.130222 10 C 2.930713 2.596285 1.510357 2.510155 4.017694 11 H 3.709486 3.340636 2.122632 3.215232 4.774918 12 H 3.694897 3.324706 2.127916 3.211286 4.755013 13 H 3.440567 3.946801 1.088983 2.110341 4.305565 14 H 2.110272 1.088983 3.946786 3.440509 2.438941 15 C 4.112442 4.130988 3.629744 3.857788 4.757769 16 H 4.145558 4.490734 3.480770 3.608571 4.705812 17 C 3.871186 3.645521 4.123333 4.105705 4.397081 18 H 3.625839 3.500530 4.486386 4.141667 3.901765 19 O 4.567733 3.937085 4.687636 4.914437 5.216807 20 O 4.918531 4.692528 3.921241 4.555165 5.737270 21 C 5.363534 4.818440 4.808386 5.355450 6.148531 22 H 6.311101 5.816113 5.804208 6.301718 7.019986 23 H 5.683920 4.962498 4.955268 5.677904 6.565364 6 7 8 9 10 6 H 0.000000 7 C 4.017680 0.000000 8 H 4.741538 1.098381 0.000000 9 H 4.788123 1.099460 1.745162 0.000000 10 C 3.498681 1.560645 2.191103 2.193898 0.000000 11 H 4.117440 2.189966 2.302155 2.878649 1.098065 12 H 4.114327 2.195018 2.905606 2.311228 1.099763 13 H 2.438994 3.576434 4.225039 4.257738 2.220996 14 H 4.305536 2.221118 2.531153 2.520666 3.576367 15 C 4.373694 3.913503 3.503772 4.970365 3.656562 16 H 3.872932 4.431179 4.250549 5.513551 3.926227 17 C 4.740990 3.642459 3.043510 4.651956 3.933658 18 H 4.691357 3.916643 3.427901 4.896384 4.451513 19 O 5.724813 3.541280 2.614379 4.358911 4.031579 20 O 5.196222 4.010055 3.469821 4.928950 3.553990 21 C 6.132357 4.077859 3.215103 4.861236 4.095256 22 H 7.000939 5.161524 4.266043 5.938103 5.178414 23 H 6.553185 3.941425 3.048006 4.525520 3.957443 11 12 13 14 15 11 H 0.000000 12 H 1.745344 0.000000 13 H 2.519891 2.531141 0.000000 14 H 4.252150 4.230652 5.035533 0.000000 15 C 3.099654 4.681286 4.004479 4.786980 0.000000 16 H 3.477474 4.917994 3.655141 5.250716 1.077664 17 C 3.566046 4.999690 4.770631 4.030375 1.330023 18 H 4.312899 5.535093 5.238226 3.686522 2.206185 19 O 3.524880 4.967061 5.369697 4.177762 2.234599 20 O 2.658171 4.400123 4.151931 5.382360 1.393195 21 C 3.259284 4.907242 5.245017 5.263920 2.212091 22 H 4.308535 5.984747 6.170838 6.193460 2.764623 23 H 3.077253 4.576328 5.383797 5.397757 3.096298 16 17 18 19 20 16 H 0.000000 17 C 2.206070 0.000000 18 H 2.786136 1.077679 0.000000 19 O 3.295922 1.393427 2.114220 0.000000 20 O 2.113998 2.234654 3.295983 2.294879 0.000000 21 C 3.219590 2.212216 3.219754 1.426456 1.426401 22 H 3.682848 2.764501 3.682840 2.072005 2.072091 23 H 4.057195 3.096506 4.057368 2.070186 2.070230 21 22 23 21 C 0.000000 22 H 1.104362 0.000000 23 H 1.091528 1.813308 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): 1.8026620 0.7112150 0.6837486 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 604.6100910262 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000274 0.000015 -0.000146 Rot= 1.000000 -0.000006 0.000082 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.528949144 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.65D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-02 5.12D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 2.56D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.57D-07 7.17D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-10 1.65D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-13 4.08D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000426286 -0.000007093 0.000122188 2 6 0.000287401 0.000005489 0.000046286 3 6 0.000184159 -0.000007661 -0.000066242 4 6 0.000317039 0.000003739 0.000049547 5 1 0.000041068 0.000008457 0.000036221 6 1 0.000029315 -0.000000085 0.000008451 7 6 -0.000024177 -0.000020534 -0.000159512 8 1 0.000047497 0.000025684 -0.000044270 9 1 -0.000051507 0.000009292 -0.000053450 10 6 0.000159659 -0.000001294 -0.000055167 11 1 0.000022025 0.000006323 0.000004771 12 1 0.000021084 -0.000012100 -0.000009271 13 1 0.000010464 -0.000001666 -0.000009040 14 1 0.000029311 0.000002425 0.000008295 15 6 -0.000143573 0.000001070 0.000109606 16 1 -0.000007513 -0.000003411 0.000019338 17 6 -0.000174384 -0.000000484 0.000080780 18 1 -0.000011342 0.000001722 0.000013155 19 8 -0.000409630 -0.000003366 -0.000024500 20 8 -0.000352239 -0.000009908 0.000033361 21 6 -0.000344134 0.000001612 -0.000082001 22 1 -0.000017146 0.000002774 -0.000013708 23 1 -0.000039663 -0.000000987 -0.000014839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426286 RMS 0.000119544 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 = 0.000000030 at pt 8 Maximum DWI gradient std dev = 0.044429329 at pt 54 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 = 0.26320 NET REACTION COORDINATE UP TO THIS POINT = 12.12034 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.467032 -0.732216 -0.629645 2 6 0 1.838095 -1.428672 0.327687 3 6 0 1.821062 1.429258 0.318427 4 6 0 2.451968 0.734094 -0.638505 5 1 0 3.007806 -1.248343 -1.420068 6 1 0 2.973398 1.251492 -1.440971 7 6 0 1.062002 -0.780728 1.449844 8 1 0 0.024297 -1.135684 1.386723 9 1 0 1.440893 -1.171069 2.405269 10 6 0 1.086046 0.779591 1.466898 11 1 0 0.057805 1.164834 1.472173 12 1 0 1.532236 1.138669 2.405935 13 1 0 1.827831 2.518076 0.300380 14 1 0 1.862680 -2.517353 0.319688 15 6 0 -1.374002 0.665869 -1.241156 16 1 0 -0.886642 1.394715 -1.867783 17 6 0 -1.377987 -0.664153 -1.246274 18 1 0 -0.894229 -1.391344 -1.877636 19 8 0 -2.084340 -1.148424 -0.147039 20 8 0 -2.078248 1.146420 -0.139399 21 6 0 -2.788806 -0.000626 0.323245 22 1 0 -3.806237 0.003334 -0.106201 23 1 0 -2.818325 -0.004296 1.414359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340558 0.000000 3 C 2.447057 2.857996 0.000000 4 C 1.466414 2.447023 1.340527 0.000000 5 H 1.087930 2.110779 3.405918 2.202238 0.000000 6 H 2.202215 3.405928 2.110678 1.087907 2.500159 7 C 2.510127 1.510426 2.596212 2.930510 3.498744 8 H 3.193035 2.120674 3.308859 3.673037 4.097815 9 H 3.233613 2.130839 3.355762 3.730479 4.134536 10 C 2.930559 2.596114 1.510398 2.510087 4.017493 11 H 3.717635 3.347470 2.123706 3.220639 4.784453 12 H 3.686299 3.317214 2.127335 3.205964 4.744832 13 H 3.440628 3.946856 1.088988 2.110365 4.305600 14 H 2.110257 1.088987 3.946830 3.440538 2.438944 15 C 4.133053 4.143179 3.636412 3.873743 4.785025 16 H 4.159802 4.496198 3.480283 3.618544 4.727889 17 C 3.894745 3.661287 4.130930 4.122261 4.427941 18 H 3.645546 3.511472 4.489019 4.153308 3.931374 19 O 4.595772 3.960984 4.702475 4.935940 5.249813 20 O 4.942589 4.710309 3.936270 4.576240 5.765670 21 C 5.391387 4.842267 4.826539 5.378707 6.180344 22 H 6.337896 5.839296 5.820659 6.323170 7.051534 23 H 5.713389 4.989183 4.977957 5.703986 6.597381 6 7 8 9 10 6 H 0.000000 7 C 4.017482 0.000000 8 H 4.731982 1.098549 0.000000 9 H 4.796971 1.099437 1.745117 0.000000 10 C 3.498642 1.560598 2.191350 2.193520 0.000000 11 H 4.122451 2.189549 2.302348 2.870548 1.098052 12 H 4.109546 2.195294 2.912963 2.311544 1.099915 13 H 2.439029 3.576293 4.216970 4.264982 2.221113 14 H 4.305555 2.221307 2.535197 2.517942 3.576184 15 C 4.391215 3.907460 3.479451 4.959273 3.660372 16 H 3.886206 4.420002 4.221912 5.500876 3.923006 17 C 4.758378 3.638158 3.020168 4.640778 3.939183 18 H 4.704657 3.907917 3.400748 4.883092 4.452006 19 O 5.745831 3.547493 2.607477 4.352248 4.046403 20 O 5.217687 4.012576 3.457997 4.922443 3.567563 21 C 6.154938 4.087360 3.214482 4.857481 4.114749 22 H 7.021607 5.170666 4.266049 5.934567 5.197273 23 H 6.578295 3.957404 3.059625 4.525948 3.982631 11 12 13 14 15 11 H 0.000000 12 H 1.745435 0.000000 13 H 2.517411 2.534463 0.000000 14 H 4.259612 4.222336 5.035586 0.000000 15 C 3.108245 4.687326 4.007335 4.800547 0.000000 16 H 3.478524 4.917438 3.651196 5.258144 1.077682 17 C 3.577240 5.005817 4.774515 4.048273 1.330039 18 H 4.319911 5.535131 5.238027 3.700902 2.206222 19 O 3.544262 4.982780 5.380380 4.203661 2.234577 20 O 2.675860 4.417508 4.163207 5.400454 1.393111 21 C 3.283524 4.930213 5.259061 5.288691 2.212066 22 H 4.332571 6.008253 6.183200 6.218671 2.764569 23 H 3.105210 4.606188 5.402784 5.424534 3.096280 16 17 18 19 20 16 H 0.000000 17 C 2.206045 0.000000 18 H 2.786087 1.077704 0.000000 19 O 3.295907 1.393474 2.114317 0.000000 20 O 2.113973 2.234662 3.295999 2.294865 0.000000 21 C 3.219597 2.212254 3.219843 1.426492 1.426411 22 H 3.682818 2.764363 3.682784 2.071991 2.072124 23 H 4.057226 3.096604 4.057496 2.070200 2.070272 21 22 23 21 C 0.000000 22 H 1.104357 0.000000 23 H 1.091520 1.813321 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): 1.8076287 0.7062839 0.6785034 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 603.9692558705 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000259 0.000024 -0.000149 Rot= 1.000000 -0.000011 0.000079 0.000017 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529025833 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.65D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-02 5.11D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.08D-04 2.58D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.58D-07 7.22D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-10 1.63D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-13 4.02D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000423830 -0.000001781 0.000135226 2 6 0.000284241 0.000002265 0.000087334 3 6 0.000123636 -0.000006636 -0.000089645 4 6 0.000253030 -0.000004078 0.000020512 5 1 0.000039064 0.000013262 0.000045366 6 1 0.000021070 0.000000025 0.000001377 7 6 -0.000097660 -0.000032692 -0.000165932 8 1 0.000084981 0.000047135 -0.000054189 9 1 -0.000081676 0.000022379 -0.000094250 10 6 0.000188386 -0.000002175 -0.000001528 11 1 0.000044973 0.000002070 0.000021096 12 1 0.000028693 -0.000026438 -0.000024966 13 1 0.000002830 -0.000004790 -0.000014067 14 1 0.000032220 0.000005627 0.000013372 15 6 -0.000117601 0.000001130 0.000112710 16 1 -0.000005517 -0.000003918 0.000020421 17 6 -0.000165107 0.000002041 0.000066656 18 1 -0.000011398 0.000001452 0.000010473 19 8 -0.000387082 -0.000005914 -0.000040420 20 8 -0.000298883 -0.000013973 0.000052125 21 6 -0.000311448 0.000002261 -0.000074989 22 1 -0.000014489 0.000004337 -0.000012340 23 1 -0.000036092 -0.000001588 -0.000014342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423830 RMS 0.000113811 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 = 0.000000063 at pt 7 Maximum DWI gradient std dev = 0.087474387 at pt 55 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 = 0.26271 NET REACTION COORDINATE UP TO THIS POINT = 12.38305 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.483619 -0.732345 -0.623853 2 6 0 1.850282 -1.428564 0.330794 3 6 0 1.824284 1.429321 0.314662 4 6 0 2.460467 0.733868 -0.638583 5 1 0 3.033596 -1.248505 -1.407891 6 1 0 2.980597 1.250960 -1.442094 7 6 0 1.057852 -0.780117 1.441273 8 1 0 0.018489 -1.126081 1.355344 9 1 0 1.413642 -1.177966 2.402439 10 6 0 1.095197 0.779683 1.467009 11 1 0 0.070111 1.172795 1.486636 12 1 0 1.555448 1.130057 2.402859 13 1 0 1.826338 2.518103 0.293239 14 1 0 1.879671 -2.517150 0.326379 15 6 0 -1.378025 0.665988 -1.236891 16 1 0 -0.887020 1.394956 -1.860542 17 6 0 -1.384246 -0.664028 -1.244274 18 1 0 -0.898887 -1.391025 -1.874669 19 8 0 -2.095559 -1.148790 -0.148358 20 8 0 -2.086081 1.146008 -0.137493 21 6 0 -2.800318 -0.000581 0.320592 22 1 0 -3.815908 0.005412 -0.113152 23 1 0 -2.834424 -0.005780 1.411559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340593 0.000000 3 C 2.447107 2.858049 0.000000 4 C 1.466470 2.447066 1.340545 0.000000 5 H 1.087938 2.110848 3.405932 2.202297 0.000000 6 H 2.202272 3.405964 2.110702 1.087910 2.500260 7 C 2.509949 1.510494 2.595821 2.930065 3.498669 8 H 3.185768 2.120534 3.297573 3.660384 4.091616 9 H 3.240660 2.131940 3.365321 3.741493 4.140995 10 C 2.930128 2.595668 1.510463 2.509896 4.016962 11 H 3.729443 3.357387 2.125195 3.228470 4.798252 12 H 3.673014 3.305589 2.126593 3.197874 4.729090 13 H 3.440710 3.946918 1.088994 2.110428 4.305653 14 H 2.110266 1.088991 3.946877 3.440580 2.438995 15 C 4.152523 4.155328 3.639337 3.885435 4.812164 16 H 4.173250 4.501893 3.476185 3.624347 4.750159 17 C 3.917904 3.677978 4.136067 4.135553 4.459340 18 H 3.666026 3.524685 4.490343 4.162733 3.962653 19 O 4.622596 3.984661 4.714468 4.953998 5.282480 20 O 4.964566 4.726803 3.946601 4.592608 5.792986 21 C 5.417328 4.864907 4.840619 5.397712 6.211241 22 H 6.363108 5.861663 5.832865 6.340317 7.082681 23 H 5.740417 5.013865 4.996625 5.725909 6.627769 6 7 8 9 10 6 H 0.000000 7 C 4.016968 0.000000 8 H 4.716997 1.098794 0.000000 9 H 4.809934 1.099413 1.745150 0.000000 10 C 3.498530 1.560460 2.191736 2.192904 0.000000 11 H 4.129710 2.188962 2.303200 2.858294 1.098054 12 H 4.102356 2.195681 2.923985 2.312375 1.100186 13 H 2.439128 3.575865 4.204338 4.275508 2.221352 14 H 4.305599 2.221634 2.541228 2.514084 3.575688 15 C 4.402486 3.898369 3.446948 4.943510 3.666173 16 H 3.892852 4.406297 4.185391 5.485069 3.921777 17 C 4.770552 3.631732 2.989845 4.625021 3.947530 18 H 4.713556 3.898398 3.368198 4.866912 4.455912 19 O 5.761937 3.550612 2.594385 4.338422 4.063169 20 O 5.232993 4.010832 3.438047 4.909192 3.581780 21 C 6.171903 4.092563 3.206733 4.845387 4.134987 22 H 7.036332 5.175600 4.259033 5.922565 5.216834 23 H 6.598273 3.968664 3.065510 4.516849 4.007736 11 12 13 14 15 11 H 0.000000 12 H 1.745714 0.000000 13 H 2.513640 2.539793 0.000000 14 H 4.270410 4.209395 5.035644 0.000000 15 C 3.125949 4.697702 4.004943 4.815472 0.000000 16 H 3.488418 4.920611 3.641777 5.267047 1.077693 17 C 3.598186 5.016186 4.774699 4.068681 1.330051 18 H 4.337108 5.538670 5.235261 3.719295 2.206272 19 O 3.571147 5.003170 5.387243 4.230868 2.234542 20 O 2.699570 4.440087 4.168356 5.418588 1.392996 21 C 3.312979 4.958516 5.267871 5.313704 2.212009 22 H 4.361566 6.037103 6.189808 6.244689 2.764494 23 H 3.135443 4.641528 5.416948 5.450440 3.096233 16 17 18 19 20 16 H 0.000000 17 C 2.206000 0.000000 18 H 2.786043 1.077727 0.000000 19 O 3.295874 1.393554 2.114438 0.000000 20 O 2.113911 2.234674 3.296019 2.294843 0.000000 21 C 3.219562 2.212290 3.219929 1.426528 1.426409 22 H 3.682743 2.764158 3.682661 2.071961 2.072162 23 H 4.057227 3.096733 4.057647 2.070201 2.070313 21 22 23 21 C 0.000000 22 H 1.104352 0.000000 23 H 1.091513 1.813334 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8122589 0.7019939 0.6739426 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 603.4198356277 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000234 0.000035 -0.000141 Rot= 1.000000 -0.000023 0.000068 0.000026 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529104595 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.65D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.46D-02 5.06D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-04 2.59D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.58D-07 7.21D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D-10 1.61D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.11D-13 3.92D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000441352 0.000011037 0.000157885 2 6 0.000292643 -0.000003733 0.000153749 3 6 0.000043728 -0.000002237 -0.000109866 4 6 0.000179627 -0.000020769 -0.000020955 5 1 0.000039260 0.000020053 0.000057754 6 1 0.000009025 -0.000002471 -0.000006131 7 6 -0.000201946 -0.000048426 -0.000168652 8 1 0.000151779 0.000084180 -0.000066104 9 1 -0.000126819 0.000047372 -0.000162810 10 6 0.000235930 0.000004745 0.000090609 11 1 0.000105010 -0.000014771 0.000044193 12 1 0.000028967 -0.000057321 -0.000071212 13 1 -0.000007444 -0.000011493 -0.000020723 14 1 0.000038126 0.000012098 0.000021036 15 6 -0.000095665 0.000000952 0.000114041 16 1 -0.000003197 -0.000004002 0.000021103 17 6 -0.000167847 0.000007103 0.000041417 18 1 -0.000012583 0.000001224 0.000005979 19 8 -0.000378776 -0.000009851 -0.000067306 20 8 -0.000243083 -0.000020340 0.000077497 21 6 -0.000282280 0.000002850 -0.000067610 22 1 -0.000013139 0.000006541 -0.000011237 23 1 -0.000032667 -0.000002738 -0.000012654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441352 RMS 0.000118793 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 = 0.000000160 at pt 7 Maximum DWI gradient std dev = 0.154712657 at pt 56 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 = 0.26217 NET REACTION COORDINATE UP TO THIS POINT = 12.64522 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.498855 -0.732466 -0.617487 2 6 0 1.862171 -1.428403 0.335230 3 6 0 1.824523 1.429342 0.310099 4 6 0 2.465136 0.733502 -0.639952 5 1 0 3.058795 -1.248575 -1.394481 6 1 0 2.981466 1.250109 -1.446242 7 6 0 1.051523 -0.779152 1.432097 8 1 0 0.010552 -1.113085 1.318919 9 1 0 1.379340 -1.186451 2.399167 10 6 0 1.106216 0.779584 1.469253 11 1 0 0.085644 1.182703 1.510121 12 1 0 1.586970 1.118199 2.399553 13 1 0 1.820278 2.518022 0.284194 14 1 0 1.897716 -2.516812 0.335512 15 6 0 -1.380935 0.666190 -1.233085 16 1 0 -0.886609 1.395356 -1.853880 17 6 0 -1.390081 -0.663799 -1.243500 18 1 0 -0.904099 -1.390529 -1.873759 19 8 0 -2.105384 -1.149248 -0.150350 20 8 0 -2.091487 1.145464 -0.135151 21 6 0 -2.809475 -0.000536 0.318471 22 1 0 -3.823611 0.008139 -0.118611 23 1 0 -2.847154 -0.007781 1.409303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340658 0.000000 3 C 2.447152 2.858103 0.000000 4 C 1.466527 2.447116 1.340588 0.000000 5 H 1.087944 2.110959 3.405916 2.202356 0.000000 6 H 2.202351 3.406007 2.110776 1.087926 2.500416 7 C 2.509530 1.510560 2.594967 2.929131 3.498434 8 H 3.175876 2.120274 3.282094 3.643081 4.083220 9 H 3.249556 2.133425 3.377094 3.755185 4.149240 10 C 2.929201 2.594741 1.510559 2.509489 4.015839 11 H 3.744085 3.369612 2.127107 3.238299 4.815335 12 H 3.655000 3.289734 2.125808 3.187124 4.707716 13 H 3.440809 3.946977 1.088996 2.110545 4.305709 14 H 2.110323 1.088989 3.946914 3.440644 2.439140 15 C 4.169888 4.167093 3.638514 3.892121 4.837724 16 H 4.185410 4.507949 3.469033 3.625723 4.771544 17 C 3.939598 3.695152 4.138670 4.144806 4.489683 18 H 3.686647 3.540243 4.490689 4.169597 3.994295 19 O 4.646605 4.006895 4.722850 4.967305 5.312859 20 O 4.983022 4.741040 3.951451 4.602972 5.817451 21 C 5.439678 4.885014 4.849593 5.410999 6.239262 22 H 6.385214 5.881985 5.839951 6.351873 7.111589 23 H 5.763060 5.034833 5.009804 5.741897 6.654398 6 7 8 9 10 6 H 0.000000 7 C 4.015895 0.000000 8 H 4.696502 1.099064 0.000000 9 H 4.826054 1.099355 1.745251 0.000000 10 C 3.498295 1.560138 2.192094 2.191947 0.000000 11 H 4.138890 2.188124 2.304959 2.841996 1.098063 12 H 4.092940 2.196046 2.937940 2.313984 1.100564 13 H 2.439338 3.574916 4.186968 4.288433 2.221805 14 H 4.305676 2.222162 2.549300 2.509432 3.574642 15 C 4.406465 3.887037 3.408046 4.923886 3.674427 16 H 3.892205 4.391182 4.142924 5.467052 3.923486 17 C 4.776460 3.624024 2.954593 4.605636 3.959026 18 H 4.717346 3.889335 3.332680 4.849087 4.463910 19 O 5.771680 3.550658 2.576285 4.317954 4.081407 20 O 5.240683 4.004863 3.410855 4.889503 3.596288 21 C 6.181692 4.093130 3.192367 4.825128 4.155181 22 H 7.043732 5.176046 4.245520 5.902284 5.236377 23 H 6.611296 3.974320 3.065347 4.498038 4.031461 11 12 13 14 15 11 H 0.000000 12 H 1.746205 0.000000 13 H 2.508970 2.547289 0.000000 14 H 4.283657 4.191675 5.035691 0.000000 15 C 3.153223 4.712625 3.997398 4.831309 0.000000 16 H 3.508132 4.928194 3.627530 5.277400 1.077696 17 C 3.629016 5.030923 4.771189 4.091032 1.330061 18 H 4.364831 5.546201 5.230274 3.741599 2.206338 19 O 3.604963 5.027604 5.389668 4.258064 2.234492 20 O 2.729140 4.467271 4.166734 5.435764 1.392856 21 C 3.346908 4.991112 5.270572 5.337563 2.211917 22 H 4.394842 6.070236 6.189932 6.270183 2.764372 23 H 3.166815 4.680799 5.424986 5.473761 3.096167 16 17 18 19 20 16 H 0.000000 17 C 2.205939 0.000000 18 H 2.786011 1.077748 0.000000 19 O 3.295821 1.393662 2.114578 0.000000 20 O 2.113813 2.234690 3.296045 2.294804 0.000000 21 C 3.219478 2.212318 3.220001 1.426561 1.426393 22 H 3.682596 2.763865 3.682441 2.071921 2.072206 23 H 4.057202 3.096899 4.057826 2.070190 2.070349 21 22 23 21 C 0.000000 22 H 1.104350 0.000000 23 H 1.091506 1.813351 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): 1.8162045 0.6985407 0.6703081 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.9896756840 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000204 0.000047 -0.000123 Rot= 1.000000 -0.000040 0.000052 0.000036 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529194193 A.U. after 11 cycles NFock= 11 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638438. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.65D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.47D-02 4.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-04 2.61D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.59D-07 7.17D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D-10 1.57D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-13 3.91D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000474382 0.000028175 0.000192222 2 6 0.000315114 -0.000008726 0.000232495 3 6 -0.000050651 0.000004506 -0.000122091 4 6 0.000099886 -0.000043565 -0.000070661 5 1 0.000043580 0.000026007 0.000069577 6 1 -0.000007884 -0.000008763 -0.000011171 7 6 -0.000320055 -0.000055458 -0.000176706 8 1 0.000224336 0.000127245 -0.000075500 9 1 -0.000174086 0.000075260 -0.000235080 10 6 0.000305416 0.000020734 0.000210205 11 1 0.000196100 -0.000042496 0.000069056 12 1 0.000020805 -0.000100356 -0.000144015 13 1 -0.000020231 -0.000020279 -0.000027905 14 1 0.000046777 0.000020443 0.000030478 15 6 -0.000080887 0.000001649 0.000111749 16 1 -0.000000728 -0.000003199 0.000021050 17 6 -0.000184531 0.000014127 0.000005391 18 1 -0.000015426 0.000001780 0.000000338 19 8 -0.000385754 -0.000014991 -0.000105068 20 8 -0.000186426 -0.000029211 0.000106757 21 6 -0.000257534 0.000002516 -0.000060609 22 1 -0.000012789 0.000009216 -0.000010234 23 1 -0.000029415 -0.000004614 -0.000010279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474382 RMS 0.000137797 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 = 0.000000307 at pt 9 Maximum DWI gradient std dev = 0.198573585 at pt 55 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 = 0.26240 NET REACTION COORDINATE UP TO THIS POINT = 12.90762 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.512379 -0.732533 -0.610818 2 6 0 1.873334 -1.428182 0.340676 3 6 0 1.822458 1.429293 0.305261 4 6 0 2.466536 0.732991 -0.642219 5 1 0 3.082436 -1.248450 -1.380551 6 1 0 2.977098 1.248901 -1.452649 7 6 0 1.044095 -0.777798 1.422944 8 1 0 0.002030 -1.097528 1.280583 9 1 0 1.341429 -1.195326 2.395339 10 6 0 1.118558 0.779169 1.473154 11 1 0 0.103778 1.193221 1.539862 12 1 0 1.623856 1.103817 2.395866 13 1 0 1.810823 2.517773 0.274169 14 1 0 1.915857 -2.516311 0.346394 15 6 0 -1.383082 0.666473 -1.229983 16 1 0 -0.885873 1.395902 -1.848158 17 6 0 -1.395611 -0.663463 -1.243966 18 1 0 -0.909912 -1.389859 -1.874862 19 8 0 -2.113818 -1.149751 -0.152936 20 8 0 -2.094798 1.144824 -0.132593 21 6 0 -2.816431 -0.000500 0.316854 22 1 0 -3.829529 0.011321 -0.122560 23 1 0 -2.856616 -0.010162 1.407574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340764 0.000000 3 C 2.447179 2.858148 0.000000 4 C 1.466576 2.447170 1.340669 0.000000 5 H 1.087944 2.111126 3.405850 2.202402 0.000000 6 H 2.202436 3.406037 2.110920 1.087950 2.500611 7 C 2.508804 1.510610 2.593514 2.927579 3.497990 8 H 3.164249 2.120032 3.263439 3.622396 4.073489 9 H 3.259185 2.135131 3.389460 3.769752 4.158277 10 C 2.927614 2.593182 1.510665 2.508781 4.013937 11 H 3.759696 3.382474 2.129280 3.248987 4.833526 12 H 3.633429 3.270637 2.125090 3.174521 4.682087 13 H 3.440912 3.947011 1.088986 2.110729 4.305756 14 H 2.110441 1.088975 3.946924 3.440722 2.439409 15 C 4.185116 4.178372 3.635156 3.894797 4.861116 16 H 4.196351 4.514384 3.460258 3.623863 4.791526 17 C 3.959550 3.712396 4.139530 4.150706 4.518160 18 H 3.707015 3.557603 4.490702 4.174482 4.025318 19 O 4.667486 4.027226 4.728180 4.976319 5.340208 20 O 4.997924 4.752937 3.951903 4.608155 5.838571 21 C 5.458265 4.902319 4.854249 5.419185 6.263800 22 H 6.404024 5.899949 5.842828 6.358560 7.137564 23 H 5.781162 5.051878 5.018054 5.752380 6.676775 6 7 8 9 10 6 H 0.000000 7 C 4.014106 0.000000 8 H 4.671972 1.099269 0.000000 9 H 4.843209 1.099222 1.745347 0.000000 10 C 3.497877 1.559555 2.192193 2.190600 0.000000 11 H 4.148999 2.186957 2.307619 2.822902 1.098028 12 H 4.082081 2.196173 2.952980 2.316424 1.100964 13 H 2.439700 3.573282 4.165933 4.301953 2.222507 14 H 4.305765 2.222917 2.558982 2.504625 3.572880 15 C 4.404540 3.874935 3.366478 4.902266 3.684813 16 H 3.885947 4.376054 4.098119 5.448174 3.928003 17 C 4.777161 3.616303 2.918075 4.584628 3.973031 18 H 4.717008 3.881789 3.297565 4.831253 4.475331 19 O 5.775830 3.548825 2.556270 4.293543 4.100384 20 O 5.241900 3.996100 3.379629 4.865634 3.610786 21 C 6.185234 4.090389 3.174266 4.799532 4.174811 22 H 7.044922 5.173345 4.228380 5.876617 5.255422 23 H 6.618031 3.975556 3.061102 4.472569 4.053313 11 12 13 14 15 11 H 0.000000 12 H 1.746818 0.000000 13 H 2.504081 2.556527 0.000000 14 H 4.297514 4.170243 5.035698 0.000000 15 C 3.187515 4.730722 3.986328 4.847481 0.000000 16 H 3.535416 4.939210 3.610406 5.288777 1.077694 17 C 3.666762 5.048647 4.765104 4.114379 1.330068 18 H 4.400024 5.556755 5.224014 3.766675 2.206413 19 O 3.643187 5.054223 5.388502 4.284284 2.234429 20 O 2.762821 4.497018 4.159846 5.451485 1.392704 21 C 3.383539 5.025729 5.268301 5.359545 2.211797 22 H 4.430738 6.105361 6.184923 6.294307 2.764185 23 H 3.198369 4.721472 5.427711 5.493940 3.096101 16 17 18 19 20 16 H 0.000000 17 C 2.205870 0.000000 18 H 2.785992 1.077768 0.000000 19 O 3.295751 1.393788 2.114727 0.000000 20 O 2.113694 2.234707 3.296070 2.294744 0.000000 21 C 3.219358 2.212331 3.220055 1.426586 1.426367 22 H 3.682373 2.763484 3.682123 2.071878 2.072251 23 H 4.057171 3.097096 4.058030 2.070170 2.070380 21 22 23 21 C 0.000000 22 H 1.104352 0.000000 23 H 1.091503 1.813375 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): 1.8194599 0.6958051 0.6674972 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.6653548394 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000186 0.000054 -0.000104 Rot= 1.000000 -0.000056 0.000036 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529301745 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.66D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.47D-02 4.91D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.11D-04 2.63D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.59D-07 7.13D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D-10 1.53D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-13 3.88D-08. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000509443 0.000041836 0.000235171 2 6 0.000349318 -0.000008940 0.000303632 3 6 -0.000140848 0.000009137 -0.000131535 4 6 0.000018152 -0.000063931 -0.000117926 5 1 0.000050898 0.000029050 0.000078337 6 1 -0.000026983 -0.000016521 -0.000014234 7 6 -0.000413286 -0.000041371 -0.000198639 8 1 0.000264634 0.000155085 -0.000080959 9 1 -0.000205642 0.000091317 -0.000276768 10 6 0.000396987 0.000033692 0.000321117 11 1 0.000278602 -0.000064036 0.000091635 12 1 0.000015546 -0.000137624 -0.000208397 13 1 -0.000033881 -0.000027915 -0.000034402 14 1 0.000056334 0.000027019 0.000040465 15 6 -0.000076114 0.000004046 0.000104515 16 1 0.000000888 -0.000002016 0.000020362 17 6 -0.000213111 0.000022347 -0.000037936 18 1 -0.000020035 0.000003024 -0.000005749 19 8 -0.000403404 -0.000020621 -0.000150379 20 8 -0.000132678 -0.000040152 0.000133573 21 6 -0.000236160 0.000001671 -0.000054597 22 1 -0.000012532 0.000011923 -0.000008814 23 1 -0.000026127 -0.000007020 -0.000008472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509443 RMS 0.000161873 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 = 0.000000451 at pt 13 Maximum DWI gradient std dev = 0.197687992 at pt 36 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 = 0.26297 NET REACTION COORDINATE UP TO THIS POINT = 13.17059 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.524483 -0.732524 -0.603978 2 6 0 1.883779 -1.427893 0.346810 3 6 0 1.818929 1.429158 0.300453 4 6 0 2.465648 0.732338 -0.645012 5 1 0 3.104523 -1.248095 -1.366450 6 1 0 2.969054 1.247320 -1.460527 7 6 0 1.036516 -0.776062 1.414202 8 1 0 -0.005915 -1.080367 1.242698 9 1 0 1.302781 -1.203700 2.390985 10 6 0 1.131838 0.778416 1.478107 11 1 0 0.124013 1.203510 1.573262 12 1 0 1.663714 1.087675 2.391574 13 1 0 1.799148 2.517324 0.263752 14 1 0 1.933709 -2.515633 0.358417 15 6 0 -1.384899 0.666820 -1.227579 16 1 0 -0.885186 1.396554 -1.843360 17 6 0 -1.401091 -0.663036 -1.245463 18 1 0 -0.916381 -1.389044 -1.877596 19 8 0 -2.121299 -1.150273 -0.156013 20 8 0 -2.096696 1.144110 -0.129978 21 6 0 -2.821828 -0.000476 0.315596 22 1 0 -3.834238 0.014803 -0.125313 23 1 0 -2.863636 -0.012807 1.406228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340910 0.000000 3 C 2.447177 2.858163 0.000000 4 C 1.466616 2.447218 1.340787 0.000000 5 H 1.087944 2.111350 3.405731 2.202441 0.000000 6 H 2.202522 3.406032 2.111138 1.087975 2.500860 7 C 2.507787 1.510650 2.591448 2.925414 3.497355 8 H 3.151844 2.119984 3.242776 3.599718 4.063324 9 H 3.268696 2.136931 3.401276 3.783884 4.167321 10 C 2.925317 2.590955 1.510770 2.507749 4.011201 11 H 3.775031 3.394885 2.131595 3.259754 4.851361 12 H 3.609346 3.249241 2.124497 3.160730 4.653438 13 H 3.441014 3.946998 1.088964 2.110983 4.305803 14 H 2.110616 1.088947 3.946887 3.440805 2.439800 15 C 4.198846 4.189365 3.630504 3.894919 4.882734 16 H 4.206528 4.521230 3.450976 3.620126 4.810341 17 C 3.978249 3.729707 4.139525 4.154429 4.545051 18 H 3.727287 3.576366 4.490889 4.178235 4.055713 19 O 4.685988 4.046055 4.731514 4.982311 5.365067 20 O 5.010162 4.763057 3.949511 4.609750 5.856977 21 C 5.473989 4.917441 4.855997 5.423761 6.285496 22 H 6.420355 5.916080 5.842943 6.361879 7.161127 23 H 5.795753 5.065845 5.022790 5.758827 6.695715 6 7 8 9 10 6 H 0.000000 7 C 4.011589 0.000000 8 H 4.644997 1.099399 0.000000 9 H 4.859848 1.099035 1.745411 0.000000 10 C 3.497256 1.558708 2.192026 2.188917 0.000000 11 H 4.159333 2.185558 2.311331 2.802290 1.097939 12 H 4.070391 2.195938 2.967824 2.319628 1.101342 13 H 2.440231 3.570928 4.142459 4.314803 2.223456 14 H 4.305847 2.223904 2.569841 2.500115 3.570359 15 C 4.398653 3.863181 3.325136 4.880213 3.696912 16 H 3.876080 4.361755 4.053642 5.429384 3.934796 17 C 4.774294 3.609504 2.882989 4.563661 3.988903 18 H 4.713912 3.876273 3.265037 4.814543 4.489302 19 O 5.775976 3.546464 2.536953 4.267831 4.119841 20 O 5.238590 3.986047 3.347223 4.839826 3.625341 21 C 6.184328 4.085986 3.155162 4.771518 4.193993 22 H 7.041781 5.169122 4.210334 5.848545 5.274085 23 H 6.620157 3.974142 3.054996 4.443760 4.073698 11 12 13 14 15 11 H 0.000000 12 H 1.747493 0.000000 13 H 2.499400 2.567073 0.000000 14 H 4.310786 4.146137 5.035645 0.000000 15 C 3.226386 4.750729 3.973234 4.863800 0.000000 16 H 3.567780 4.952470 3.591893 5.300868 1.077688 17 C 3.708793 5.068141 4.757515 4.138289 1.330075 18 H 4.439840 5.569276 5.217200 3.793675 2.206492 19 O 3.684035 5.081824 5.384921 4.309517 2.234360 20 O 2.799304 4.527923 4.149498 5.465932 1.392547 21 C 3.421883 5.061012 5.262644 5.379868 2.211659 22 H 4.468326 6.141112 6.176489 6.317145 2.763943 23 H 3.230073 4.762233 5.426635 5.511494 3.096045 16 17 18 19 20 16 H 0.000000 17 C 2.205800 0.000000 18 H 2.785983 1.077786 0.000000 19 O 3.295671 1.393915 2.114873 0.000000 20 O 2.113566 2.234714 3.296085 2.294663 0.000000 21 C 3.219219 2.212325 3.220083 1.426600 1.426335 22 H 3.682096 2.763043 3.681735 2.071837 2.072296 23 H 4.057140 3.097305 4.058242 2.070143 2.070406 21 22 23 21 C 0.000000 22 H 1.104359 0.000000 23 H 1.091502 1.813408 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): 1.8221909 0.6935185 0.6652381 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.4100671439 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000186 0.000057 -0.000086 Rot= 1.000000 -0.000062 0.000018 0.000047 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529428797 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.66D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.48D-02 4.82D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.12D-04 2.64D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.60D-07 7.09D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D-10 1.57D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.06D-13 3.84D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000535409 0.000050881 0.000278423 2 6 0.000385698 -0.000005786 0.000361048 3 6 -0.000214944 0.000010627 -0.000139272 4 6 -0.000060759 -0.000079800 -0.000157874 5 1 0.000057885 0.000030346 0.000084538 6 1 -0.000045437 -0.000023830 -0.000016679 7 6 -0.000461113 -0.000008972 -0.000222229 8 1 0.000270885 0.000164922 -0.000081977 9 1 -0.000217761 0.000095277 -0.000286742 10 6 0.000498666 0.000038227 0.000409817 11 1 0.000335633 -0.000077020 0.000107499 12 1 0.000015251 -0.000162658 -0.000251613 13 1 -0.000046683 -0.000033892 -0.000039521 14 1 0.000064653 0.000031423 0.000049959 15 6 -0.000080424 0.000007302 0.000090971 16 1 0.000001113 -0.000000792 0.000019019 17 6 -0.000249143 0.000030714 -0.000085205 18 1 -0.000025975 0.000004545 -0.000012003 19 8 -0.000425454 -0.000025523 -0.000199302 20 8 -0.000085752 -0.000051345 0.000154629 21 6 -0.000217121 0.000000276 -0.000049303 22 1 -0.000012044 0.000014498 -0.000006751 23 1 -0.000022583 -0.000009422 -0.000007431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535409 RMS 0.000183050 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 = 0.000000563 at pt 11 Maximum DWI gradient std dev = 0.179264996 at pt 26 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 = 0.26326 NET REACTION COORDINATE UP TO THIS POINT = 13.43385 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.535574 -0.732431 -0.596998 2 6 0 1.893724 -1.427525 0.353470 3 6 0 1.814501 1.428930 0.295776 4 6 0 2.463183 0.731539 -0.648136 5 1 0 3.125392 -1.247505 -1.352271 6 1 0 2.958364 1.245347 -1.469444 7 6 0 1.029400 -0.773967 1.406093 8 1 0 -0.012666 -1.062341 1.206586 9 1 0 1.265148 -1.211108 2.386273 10 6 0 1.145864 0.777357 1.483684 11 1 0 0.146027 1.213156 1.608615 12 1 0 1.705131 1.070365 2.386511 13 1 0 1.785941 2.516651 0.253163 14 1 0 1.951333 -2.514764 0.371307 15 6 0 -1.386696 0.667223 -1.225789 16 1 0 -0.884770 1.397298 -1.839349 17 6 0 -1.406770 -0.662523 -1.247821 18 1 0 -0.923633 -1.388093 -1.881689 19 8 0 -2.128282 -1.150807 -0.159549 20 8 0 -2.097703 1.143328 -0.127361 21 6 0 -2.826223 -0.000470 0.314582 22 1 0 -3.838233 0.018542 -0.127131 23 1 0 -2.868934 -0.015676 1.405145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341088 0.000000 3 C 2.447136 2.858136 0.000000 4 C 1.466651 2.447255 1.340937 0.000000 5 H 1.087945 2.111626 3.405554 2.202486 0.000000 6 H 2.202616 3.405983 2.111428 1.088002 2.501187 7 C 2.506523 1.510698 2.588812 2.922694 3.496569 8 H 3.139312 2.120256 3.220954 3.576007 4.053325 9 H 3.277655 2.138746 3.412004 3.796947 4.175948 10 C 2.922327 2.588085 1.510877 2.506409 4.007648 11 H 3.789455 3.406321 2.133989 3.270182 4.868091 12 H 3.583439 3.226187 2.124077 3.146193 4.622570 13 H 3.441113 3.946924 1.088930 2.111308 4.305859 14 H 2.110845 1.088911 3.946791 3.440893 2.440304 15 C 4.211723 4.200379 3.625331 3.893506 4.903175 16 H 4.216389 4.528588 3.441777 3.615385 4.828419 17 C 3.996314 3.747348 4.139258 4.156869 4.570952 18 H 3.747857 3.596525 4.491587 4.181509 4.085909 19 O 4.702972 4.064024 4.733699 4.986330 5.388230 20 O 5.020586 4.771998 3.945372 4.608954 5.873432 21 C 5.487769 4.931115 4.855911 5.425909 6.305174 22 H 6.435072 5.931055 5.841357 6.362991 7.183030 23 H 5.807841 5.077622 5.025152 5.762444 6.712130 6 7 8 9 10 6 H 0.000000 7 C 4.008397 0.000000 8 H 4.616663 1.099483 0.000000 9 H 4.875213 1.098828 1.745452 0.000000 10 C 3.496446 1.557624 2.191680 2.186982 0.000000 11 H 4.169499 2.184038 2.316181 2.781050 1.097816 12 H 4.058275 2.195312 2.981859 2.323512 1.101694 13 H 2.440936 3.567881 4.117424 4.326381 2.224640 14 H 4.305916 2.225110 2.581572 2.496088 3.567104 15 C 4.390119 3.852448 3.285696 4.858745 3.710423 16 H 3.863884 4.348717 4.010999 5.411268 3.943393 17 C 4.769012 3.604248 2.850876 4.543867 4.006284 18 H 4.709018 3.873112 3.236266 4.799749 4.505300 19 O 5.773330 3.544601 2.519917 4.242666 4.139814 20 O 5.232151 3.975711 3.315384 4.813574 3.640072 21 C 6.180313 4.081118 3.136773 4.743086 4.212991 22 H 7.035666 5.164562 4.193099 5.820116 5.292613 23 H 6.618976 3.971399 3.048475 4.413876 4.093124 11 12 13 14 15 11 H 0.000000 12 H 1.748232 0.000000 13 H 2.495128 2.578652 0.000000 14 H 4.322898 4.120051 5.035519 0.000000 15 C 3.268200 4.771858 3.958954 4.880389 0.000000 16 H 3.603458 4.967128 3.572710 5.313635 1.077681 17 C 3.753475 5.088732 4.749053 4.162839 1.330080 18 H 4.482509 5.583184 5.210222 3.822409 2.206570 19 O 3.726554 5.109900 5.379750 4.334218 2.234289 20 O 2.837748 4.559213 4.136847 5.479507 1.392390 21 C 3.461457 5.096346 5.254687 5.399068 2.211515 22 H 4.507133 6.176861 6.165753 6.339177 2.763670 23 H 3.262119 4.802565 5.422878 5.527136 3.095997 16 17 18 19 20 16 H 0.000000 17 C 2.205732 0.000000 18 H 2.785984 1.077803 0.000000 19 O 3.295586 1.394036 2.115005 0.000000 20 O 2.113436 2.234707 3.296088 2.294564 0.000000 21 C 3.219071 2.212299 3.220086 1.426603 1.426300 22 H 3.681794 2.762574 3.681302 2.071802 2.072339 23 H 4.057111 3.097510 4.058448 2.070110 2.070426 21 22 23 21 C 0.000000 22 H 1.104372 0.000000 23 H 1.091505 1.813446 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): 1.8245329 0.6914561 0.6633004 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.1909496396 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000200 0.000058 -0.000068 Rot= 1.000000 -0.000056 -0.000001 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529572121 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.66D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.49D-02 4.71D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.13D-04 2.66D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.61D-07 7.03D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D-10 1.59D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-13 3.80D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000546478 0.000057524 0.000313286 2 6 0.000415759 -0.000001824 0.000405981 3 6 -0.000268277 0.000009768 -0.000141407 4 6 -0.000131250 -0.000092610 -0.000188421 5 1 0.000062232 0.000031127 0.000088393 6 1 -0.000061688 -0.000030624 -0.000018108 7 6 -0.000461325 0.000028179 -0.000229347 8 1 0.000257771 0.000166547 -0.000083278 9 1 -0.000213377 0.000092522 -0.000276757 10 6 0.000591254 0.000038093 0.000473533 11 1 0.000369916 -0.000086630 0.000115668 12 1 0.000014611 -0.000175894 -0.000277081 13 1 -0.000057261 -0.000039302 -0.000042564 14 1 0.000070521 0.000034898 0.000058099 15 6 -0.000092303 0.000009666 0.000071494 16 1 0.000000121 0.000000328 0.000017076 17 6 -0.000287821 0.000038849 -0.000134359 18 1 -0.000032436 0.000006191 -0.000018168 19 8 -0.000447307 -0.000029166 -0.000248119 20 8 -0.000046278 -0.000061335 0.000169327 21 6 -0.000199182 -0.000001419 -0.000044194 22 1 -0.000011353 0.000016733 -0.000004128 23 1 -0.000018806 -0.000011619 -0.000006925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591254 RMS 0.000198600 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 = 0.000000574 at pt 11 Maximum DWI gradient std dev = 0.162641379 at pt 139 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 = 0.26338 NET REACTION COORDINATE UP TO THIS POINT = 13.69723 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545911 -0.732252 -0.589905 2 6 0 1.903378 -1.427070 0.360591 3 6 0 1.809551 1.428610 0.291316 4 6 0 2.459564 0.730595 -0.651472 5 1 0 3.145258 -1.246673 -1.338092 6 1 0 2.945651 1.242969 -1.479119 7 6 0 1.023061 -0.771540 1.398726 8 1 0 -0.017988 -1.043795 1.172632 9 1 0 1.229296 -1.217416 2.381395 10 6 0 1.160499 0.776050 1.489646 11 1 0 0.169550 1.221947 1.644843 12 1 0 1.747190 1.052339 2.380657 13 1 0 1.771687 2.515746 0.242581 14 1 0 1.968868 -2.513692 0.384961 15 6 0 -1.388665 0.667668 -1.224563 16 1 0 -0.884769 1.398120 -1.836041 17 6 0 -1.412829 -0.661932 -1.250970 18 1 0 -0.931809 -1.387014 -1.887030 19 8 0 -2.135058 -1.151356 -0.163545 20 8 0 -2.098108 1.142468 -0.124753 21 6 0 -2.829948 -0.000490 0.313749 22 1 0 -3.841806 0.022532 -0.128162 23 1 0 -2.872929 -0.018777 1.404258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341292 0.000000 3 C 2.447059 2.858060 0.000000 4 C 1.466686 2.447270 1.341115 0.000000 5 H 1.087947 2.111949 3.405322 2.202547 0.000000 6 H 2.202723 3.405873 2.111783 1.088030 2.501609 7 C 2.505049 1.510763 2.585650 2.919462 3.495661 8 H 3.126848 2.120840 3.198344 3.551631 4.043640 9 H 3.285953 2.140559 3.421489 3.808752 4.184059 10 C 2.918710 2.584642 1.510992 2.504799 4.003345 11 H 3.802642 3.416542 2.136434 3.280039 4.883321 12 H 3.556257 3.201958 2.123868 3.131262 4.590114 13 H 3.441213 3.946780 1.088887 2.111699 4.305929 14 H 2.111131 1.088867 3.946631 3.440984 2.440930 15 C 4.224151 4.211673 3.620153 3.891177 4.922809 16 H 4.226216 4.536590 3.433065 3.610174 4.846029 17 C 4.014171 3.765606 4.139172 4.158600 4.596267 18 H 3.769056 3.618244 4.493104 4.184768 4.116249 19 O 4.718994 4.081630 4.735300 4.989025 5.410211 20 O 5.029696 4.780164 3.940151 4.606457 5.888384 21 C 5.500174 4.943854 4.854666 5.426331 6.323340 22 H 6.448708 5.945366 5.838738 6.362584 7.203741 23 H 5.818038 5.087794 5.025852 5.763946 6.726574 6 7 8 9 10 6 H 0.000000 7 C 4.004572 0.000000 8 H 4.587400 1.099556 0.000000 9 H 4.889064 1.098625 1.745557 0.000000 10 C 3.495475 1.556339 2.191157 2.184917 0.000000 11 H 4.179273 2.182440 2.322012 2.759722 1.097676 12 H 4.046051 2.194331 2.994822 2.328091 1.102018 13 H 2.441804 3.564178 4.091243 4.336498 2.226042 14 H 4.305973 2.226514 2.593959 2.492599 3.563172 15 C 4.379734 3.843096 3.248754 4.838409 3.725173 16 H 3.850141 4.337160 3.970689 5.394170 3.953516 17 C 4.762042 3.600897 2.822277 4.525866 4.025020 18 H 4.702967 3.872534 3.211604 4.787337 4.523112 19 O 5.768634 3.543821 2.505778 4.219001 4.160365 20 O 5.223400 3.965615 3.284791 4.787635 3.655005 21 C 6.173986 4.076440 3.119821 4.715244 4.231952 22 H 7.027385 5.160317 4.177404 5.792360 5.311135 23 H 6.615266 3.968050 3.042203 4.384038 4.111884 11 12 13 14 15 11 H 0.000000 12 H 1.749039 0.000000 13 H 2.491405 2.591048 0.000000 14 H 4.333572 4.092496 5.035316 0.000000 15 C 3.311910 4.793659 3.944076 4.897412 0.000000 16 H 3.641316 4.982702 3.553382 5.327135 1.077672 17 C 3.799823 5.110104 4.740198 4.188216 1.330082 18 H 4.527007 5.598271 5.203429 3.852956 2.206649 19 O 3.770153 5.138199 5.373568 4.358788 2.234213 20 O 2.877509 4.590372 4.122638 5.492504 1.392237 21 C 3.501878 5.131350 5.245146 5.417553 2.211365 22 H 4.546770 6.212210 6.153444 6.360791 2.763367 23 H 3.294534 4.842122 5.417173 5.541351 3.095957 16 17 18 19 20 16 H 0.000000 17 C 2.205668 0.000000 18 H 2.785998 1.077820 0.000000 19 O 3.295496 1.394146 2.115123 0.000000 20 O 2.113305 2.234688 3.296081 2.294449 0.000000 21 C 3.218917 2.212256 3.220063 1.426594 1.426263 22 H 3.681462 2.762087 3.680832 2.071776 2.072378 23 H 4.057083 3.097706 4.058645 2.070072 2.070438 21 22 23 21 C 0.000000 22 H 1.104388 0.000000 23 H 1.091509 1.813489 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): 1.8265572 0.6894795 0.6615421 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.9872149820 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000217 0.000058 -0.000053 Rot= 1.000000 -0.000045 -0.000019 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529726661 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.66D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.50D-02 4.58D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.14D-04 2.67D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.62D-07 6.98D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D-10 1.61D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-13 3.77D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.000542736 0.000063090 0.000336664 2 6 0.000435502 0.000003380 0.000440363 3 6 -0.000300940 0.000007587 -0.000134741 4 6 -0.000189225 -0.000102977 -0.000208472 5 1 0.000063781 0.000031669 0.000089701 6 1 -0.000075063 -0.000036782 -0.000017914 7 6 -0.000430771 0.000058070 -0.000217790 8 1 0.000243258 0.000165273 -0.000081867 9 1 -0.000199536 0.000088031 -0.000259346 10 6 0.000664987 0.000036434 0.000513379 11 1 0.000388400 -0.000092261 0.000115111 12 1 0.000011575 -0.000179319 -0.000288502 13 1 -0.000064780 -0.000044018 -0.000043098 14 1 0.000073993 0.000038158 0.000064377 15 6 -0.000110966 0.000010114 0.000047258 16 1 -0.000001664 0.000001241 0.000014678 17 6 -0.000327083 0.000045990 -0.000183245 18 1 -0.000038961 0.000007928 -0.000024107 19 8 -0.000466594 -0.000032094 -0.000293930 20 8 -0.000011949 -0.000070704 0.000178063 21 6 -0.000181413 -0.000003755 -0.000038778 22 1 -0.000010370 0.000018565 -0.000001080 23 1 -0.000014916 -0.000013620 -0.000006725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664987 RMS 0.000208871 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 = 0.000000549 at pt 11 Maximum DWI gradient std dev = 0.152080753 at pt 93 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 = 0.26342 NET REACTION COORDINATE UP TO THIS POINT = 13.96065 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555652 -0.731980 -0.582724 2 6 0 1.912882 -1.426512 0.368137 3 6 0 1.804369 1.428208 0.287161 4 6 0 2.455085 0.729508 -0.654918 5 1 0 3.164232 -1.245595 -1.323985 6 1 0 2.931350 1.240187 -1.489333 7 6 0 1.017661 -0.768803 1.392170 8 1 0 -0.021794 -1.024908 1.140942 9 1 0 1.195589 -1.222616 2.376524 10 6 0 1.175650 0.774575 1.495854 11 1 0 0.194363 1.229862 1.681175 12 1 0 1.789246 1.033979 2.374094 13 1 0 1.756795 2.514613 0.232189 14 1 0 1.986393 -2.512396 0.399304 15 6 0 -1.390950 0.668136 -1.223891 16 1 0 -0.885296 1.399000 -1.833407 17 6 0 -1.419428 -0.661277 -1.254909 18 1 0 -0.941076 -1.385813 -1.893624 19 8 0 -2.141824 -1.151937 -0.168024 20 8 0 -2.098051 1.141505 -0.122143 21 6 0 -2.833188 -0.000552 0.313060 22 1 0 -3.845122 0.026787 -0.128485 23 1 0 -2.875861 -0.022144 1.403527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341516 0.000000 3 C 2.446945 2.857928 0.000000 4 C 1.466722 2.447253 1.341315 0.000000 5 H 1.087951 2.112318 3.405032 2.202629 0.000000 6 H 2.202846 3.405694 2.112195 1.088058 2.502136 7 C 2.503394 1.510843 2.582017 2.915767 3.494653 8 H 3.114492 2.121670 3.175152 3.526758 4.034270 9 H 3.293576 2.142359 3.429711 3.819262 4.191641 10 C 2.914550 2.580705 1.511113 2.502960 3.998380 11 H 3.814413 3.425448 2.138863 3.289156 4.896835 12 H 3.528280 3.176974 2.123896 3.116241 4.556625 13 H 3.441312 3.946557 1.088835 2.112148 4.306010 14 H 2.111472 1.088816 3.946399 3.441075 2.441683 15 C 4.236401 4.223435 3.615391 3.888378 4.941869 16 H 4.236203 4.545340 3.425195 3.604886 4.863340 17 C 4.032133 3.784726 4.139661 4.160063 4.621271 18 H 3.791182 3.641743 4.495776 4.188423 4.147011 19 O 4.734409 4.099207 4.736748 4.990839 5.431321 20 O 5.037761 4.787762 3.934287 4.602677 5.902059 21 C 5.511535 4.955964 4.852728 5.425478 6.340276 22 H 6.461577 5.959305 5.835537 6.361098 7.223519 23 H 5.826697 5.096698 5.025370 5.763780 6.739353 6 7 8 9 10 6 H 0.000000 7 C 4.000163 0.000000 8 H 4.557418 1.099624 0.000000 9 H 4.901338 1.098434 1.745787 0.000000 10 C 3.494370 1.554904 2.190428 2.182831 0.000000 11 H 4.188475 2.180826 2.328639 2.738724 1.097521 12 H 4.033979 2.193066 3.006584 2.333379 1.102313 13 H 2.442822 3.559873 4.064163 4.345113 2.227625 14 H 4.306016 2.228081 2.606811 2.489639 3.558638 15 C 4.368064 3.835359 3.214564 4.819555 3.741093 16 H 3.835414 4.327235 3.932902 5.378334 3.965020 17 C 4.753924 3.599721 2.797447 4.510068 4.045096 18 H 4.696276 3.874764 3.191226 4.777670 4.542727 19 O 5.762396 3.544481 2.494806 4.197386 4.181576 20 O 5.212852 3.956018 3.255698 4.762401 3.670105 21 C 6.165871 4.072312 3.104614 4.688536 4.250954 22 H 7.017466 5.156744 4.163574 5.765834 5.329711 23 H 6.609525 3.964485 3.036476 4.354832 4.130136 11 12 13 14 15 11 H 0.000000 12 H 1.749902 0.000000 13 H 2.488240 2.604052 0.000000 14 H 4.342701 4.063919 5.035024 0.000000 15 C 3.356808 4.815909 3.929115 4.914977 0.000000 16 H 3.680565 4.998948 3.534392 5.341406 1.077663 17 C 3.847247 5.132167 4.731399 4.214580 1.330080 18 H 4.572763 5.614576 5.197203 3.885458 2.206726 19 O 3.814482 5.166614 5.366842 4.383479 2.234129 20 O 2.918034 4.621021 4.107410 5.505051 1.392092 21 C 3.542841 5.165754 5.234553 5.435546 2.211202 22 H 4.586905 6.246874 6.140101 6.382208 2.763006 23 H 3.327293 4.880637 5.410053 5.554398 3.095928 16 17 18 19 20 16 H 0.000000 17 C 2.205607 0.000000 18 H 2.786023 1.077837 0.000000 19 O 3.295397 1.394245 2.115228 0.000000 20 O 2.113174 2.234662 3.296070 2.294319 0.000000 21 C 3.218750 2.212194 3.220015 1.426574 1.426227 22 H 3.681073 2.761567 3.680305 2.071757 2.072413 23 H 4.057060 3.097897 4.058841 2.070028 2.070443 21 22 23 21 C 0.000000 22 H 1.104409 0.000000 23 H 1.091515 1.813538 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): 1.8282895 0.6874993 0.6598713 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.7847780614 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000233 0.000059 -0.000042 Rot= 1.000000 -0.000033 -0.000034 0.000036 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.529887133 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.66D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.50D-02 4.38D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.14D-04 2.67D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.62D-07 6.92D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-10 1.62D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.84D-14 3.75D-08. 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 0.000525209 0.000067491 0.000347821 2 6 0.000443466 0.000010498 0.000462810 3 6 -0.000311421 0.000005035 -0.000119556 4 6 -0.000231347 -0.000110729 -0.000217831 5 1 0.000062757 0.000031803 0.000088477 6 1 -0.000085013 -0.000042203 -0.000015959 7 6 -0.000379491 0.000079650 -0.000190133 8 1 0.000231725 0.000160545 -0.000075195 9 1 -0.000180068 0.000083460 -0.000238826 10 6 0.000716924 0.000035469 0.000529867 11 1 0.000392957 -0.000094965 0.000108190 12 1 0.000006113 -0.000174956 -0.000288707 13 1 -0.000068705 -0.000047771 -0.000041278 14 1 0.000075096 0.000041144 0.000068530 15 6 -0.000133665 0.000011415 0.000019108 16 1 -0.000004087 0.000001898 0.000011654 17 6 -0.000366441 0.000050412 -0.000229007 18 1 -0.000045622 0.000009759 -0.000029595 19 8 -0.000482226 -0.000035193 -0.000334470 20 8 0.000017184 -0.000080374 0.000180751 21 6 -0.000163259 -0.000006861 -0.000032300 22 1 -0.000009084 0.000019925 0.000002326 23 1 -0.000011003 -0.000015455 -0.000006675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716924 RMS 0.000213914 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 = 0.000000520 at pt 13 Maximum DWI gradient std dev = 0.144292352 at pt 70 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 = 0.26343 NET REACTION COORDINATE UP TO THIS POINT = 14.22407 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.564898 -0.731623 -0.575489 2 6 0 1.922333 -1.425836 0.376079 3 6 0 1.799198 1.427736 0.283376 4 6 0 2.449976 0.728278 -0.658402 5 1 0 3.182348 -1.244294 -1.310043 6 1 0 2.915805 1.236994 -1.499912 7 6 0 1.013346 -0.765791 1.386519 8 1 0 -0.024011 -1.005884 1.111678 9 1 0 1.164375 -1.226725 2.371853 10 6 0 1.191257 0.773015 1.502222 11 1 0 0.220265 1.236932 1.717051 12 1 0 1.830847 1.015647 2.366941 13 1 0 1.741618 2.513262 0.222132 14 1 0 2.003947 -2.510861 0.414264 15 6 0 -1.393678 0.668618 -1.223787 16 1 0 -0.886471 1.399927 -1.831460 17 6 0 -1.426727 -0.660566 -1.259659 18 1 0 -0.951634 -1.384489 -1.901526 19 8 0 -2.148737 -1.152565 -0.173017 20 8 0 -2.097634 1.140421 -0.119529 21 6 0 -2.836068 -0.000669 0.312511 22 1 0 -3.848303 0.031324 -0.128092 23 1 0 -2.877844 -0.025811 1.402941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341754 0.000000 3 C 2.446788 2.857731 0.000000 4 C 1.466762 2.447195 1.341529 0.000000 5 H 1.087955 2.112724 3.404678 2.202735 0.000000 6 H 2.202986 3.405436 2.112655 1.088085 2.502776 7 C 2.501591 1.510929 2.577993 2.911675 3.493563 8 H 3.102290 2.122669 3.151615 3.501587 4.025209 9 H 3.300518 2.144122 3.436699 3.828479 4.198677 10 C 2.909933 2.576358 1.511237 2.500935 3.992846 11 H 3.824690 3.433013 2.141229 3.297442 4.908535 12 H 3.499953 3.151625 2.124161 3.101387 4.522621 13 H 3.441405 3.946246 1.088777 2.112648 4.306100 14 H 2.111863 1.088760 3.946087 3.441159 2.442551 15 C 4.248681 4.235828 3.611406 3.885472 4.960512 16 H 4.246519 4.554948 3.418497 3.599870 4.880479 17 C 4.050458 3.804929 4.141081 4.161637 4.646165 18 H 3.814526 3.667272 4.499942 4.192862 4.178434 19 O 4.749477 4.117013 4.738400 4.992127 5.451762 20 O 5.044963 4.794939 3.928127 4.597935 5.914592 21 C 5.522071 4.967648 4.850451 5.423680 6.356148 22 H 6.473901 5.973085 5.832112 6.358875 7.242531 23 H 5.834020 5.104529 5.024036 5.762244 6.750622 6 7 8 9 10 6 H 0.000000 7 C 3.995246 0.000000 8 H 4.526967 1.099678 0.000000 9 H 4.912025 1.098250 1.746159 0.000000 10 C 3.493159 1.553372 2.189493 2.180812 0.000000 11 H 4.196998 2.179250 2.335887 2.718403 1.097358 12 H 4.022274 2.191588 3.017079 2.339325 1.102581 13 H 2.443975 3.555049 4.036475 4.352243 2.229347 14 H 4.306040 2.229762 2.619915 2.487176 3.553585 15 C 4.355564 3.829490 3.183448 4.802560 3.758179 16 H 3.820181 4.319147 3.897926 5.364058 3.977865 17 C 4.745107 3.601012 2.776706 4.496913 4.066569 18 H 4.689409 3.880100 3.175410 4.771179 4.564242 19 O 5.755019 3.546903 2.487252 4.178346 4.203552 20 O 5.200900 3.947154 3.228376 4.738256 3.685358 21 C 6.156357 4.069016 3.091406 4.663437 4.270052 22 H 7.006332 5.154131 4.151872 5.741024 5.348382 23 H 6.602091 3.960959 3.031458 4.326721 4.147958 11 12 13 14 15 11 H 0.000000 12 H 1.750800 0.000000 13 H 2.485622 2.617445 0.000000 14 H 4.350256 4.034746 5.034635 0.000000 15 C 3.402399 4.838524 3.914521 4.933168 0.000000 16 H 3.720667 5.015781 3.516193 5.356497 1.077654 17 C 3.895367 5.154969 4.723061 4.242067 1.330079 18 H 4.619447 5.632288 5.191917 3.920083 2.206803 19 O 3.859304 5.195154 5.359972 4.408475 2.234041 20 O 2.958884 4.650921 4.091611 5.517224 1.391956 21 C 3.584070 5.199392 5.223335 5.453179 2.211028 22 H 4.627233 6.280671 6.126164 6.403568 2.762585 23 H 3.360276 4.917895 5.401910 5.566402 3.095914 16 17 18 19 20 16 H 0.000000 17 C 2.205553 0.000000 18 H 2.786060 1.077855 0.000000 19 O 3.295294 1.394329 2.115322 0.000000 20 O 2.113047 2.234630 3.296059 2.294180 0.000000 21 C 3.218572 2.212109 3.219939 1.426543 1.426194 22 H 3.680622 2.761012 3.679712 2.071747 2.072441 23 H 4.057049 3.098079 4.059038 2.069980 2.070444 21 22 23 21 C 0.000000 22 H 1.104434 0.000000 23 H 1.091520 1.813593 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): 1.8297143 0.6854434 0.6582159 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.5709264447 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.15D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000249 0.000062 -0.000031 Rot= 1.000000 -0.000020 -0.000047 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.530048287 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.67D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.51D-02 4.10D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.15D-04 2.68D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.63D-07 6.85D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-10 1.62D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.62D-14 3.73D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000494540 0.000070169 0.000345709 2 6 0.000441365 0.000017914 0.000470062 3 6 -0.000299198 0.000002987 -0.000096718 4 6 -0.000255275 -0.000115768 -0.000216576 5 1 0.000059335 0.000031311 0.000084569 6 1 -0.000091092 -0.000046699 -0.000012116 7 6 -0.000310553 0.000094499 -0.000149319 8 1 0.000219055 0.000150485 -0.000063772 9 1 -0.000156177 0.000078058 -0.000215171 10 6 0.000742975 0.000035794 0.000526692 11 1 0.000383651 -0.000094092 0.000095635 12 1 -0.000001521 -0.000164427 -0.000280188 13 1 -0.000068900 -0.000050464 -0.000037284 14 1 0.000073904 0.000043484 0.000070212 15 6 -0.000157141 0.000013104 -0.000011080 16 1 -0.000007028 0.000002365 0.000008130 17 6 -0.000402864 0.000053473 -0.000268987 18 1 -0.000052319 0.000011873 -0.000034096 19 8 -0.000493241 -0.000037536 -0.000367959 20 8 0.000040038 -0.000089779 0.000177591 21 6 -0.000145000 -0.000010417 -0.000024627 22 1 -0.000007517 0.000020703 0.000006097 23 1 -0.000007035 -0.000017036 -0.000006805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742975 RMS 0.000213456 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= -0.0000438105 Current lowest Hessian eigenvalue = 0.0000097138 Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000489 at pt 13 Maximum DWI gradient std dev = 0.138085298 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26342 NET REACTION COORDINATE UP TO THIS POINT = 14.48750 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.573718 -0.731191 -0.568248 2 6 0 1.931830 -1.425042 0.384383 3 6 0 1.794262 1.427199 0.280032 4 6 0 2.444444 0.726903 -0.661851 5 1 0 3.199595 -1.242799 -1.296389 6 1 0 2.899337 1.233402 -1.510684 7 6 0 1.010266 -0.762571 1.381887 8 1 0 -0.024587 -0.987034 1.085099 9 1 0 1.136061 -1.229795 2.367604 10 6 0 1.207236 0.771446 1.508691 11 1 0 0.246978 1.243212 1.751959 12 1 0 1.871566 0.997712 2.359380 13 1 0 1.726501 2.511704 0.212571 14 1 0 2.021571 -2.509089 0.429750 15 6 0 -1.396957 0.669120 -1.224271 16 1 0 -0.888408 1.400913 -1.830223 17 6 0 -1.434889 -0.659786 -1.265273 18 1 0 -0.963730 -1.383018 -1.910842 19 8 0 -2.155958 -1.153247 -0.178586 20 8 0 -2.096925 1.139200 -0.116901 21 6 0 -2.838675 -0.000846 0.312109 22 1 0 -3.851452 0.036188 -0.126919 23 1 0 -2.878916 -0.029824 1.402508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341997 0.000000 3 C 2.446585 2.857462 0.000000 4 C 1.466803 2.447089 1.341751 0.000000 5 H 1.087958 2.113158 3.404255 2.202866 0.000000 6 H 2.203143 3.405095 2.113152 1.088111 2.503527 7 C 2.499679 1.511014 2.573679 2.907278 3.492413 8 H 3.090340 2.123775 3.128076 3.476425 4.016497 9 H 3.306765 2.145818 3.442500 3.836422 4.205139 10 C 2.904973 2.571704 1.511362 2.498784 3.986872 11 H 3.833451 3.439269 2.143480 3.304831 4.918396 12 H 3.471762 3.126336 2.124647 3.086967 4.488674 13 H 3.441486 3.945840 1.088712 2.113190 4.306189 14 H 2.112294 1.088701 3.945687 3.441229 2.443519 15 C 4.261161 4.249013 3.608530 3.882785 4.978848 16 H 4.257318 4.565549 3.413295 3.595453 4.897546 17 C 4.069383 3.826458 4.143777 4.163683 4.671115 18 H 3.839397 3.695144 4.505969 4.198499 4.210758 19 O 4.764431 4.135313 4.740598 4.993216 5.471695 20 O 5.051434 4.801822 3.921968 4.592493 5.926064 21 C 5.531946 4.979083 4.848138 5.421214 6.371061 22 H 6.485866 5.986901 5.828774 6.356221 7.260905 23 H 5.840121 5.111408 5.022097 5.759547 6.760448 6 7 8 9 10 6 H 0.000000 7 C 3.989920 0.000000 8 H 4.496416 1.099721 0.000000 9 H 4.921138 1.098072 1.746670 0.000000 10 C 3.491881 1.551800 2.188394 2.178936 0.000000 11 H 4.204752 2.177780 2.343597 2.699121 1.097196 12 H 4.011142 2.189960 3.026285 2.345809 1.102815 13 H 2.445243 3.549813 4.008588 4.357936 2.231157 14 H 4.306041 2.231508 2.633040 2.485156 3.548121 15 C 4.342647 3.825771 3.155858 4.787863 3.776424 16 H 3.804888 4.313151 3.866210 5.351715 3.992030 17 C 4.736022 3.605108 2.760488 4.486924 4.089515 18 H 4.682847 3.888917 3.164562 4.768406 4.587811 19 O 5.746876 3.551433 2.483399 4.162491 4.226396 20 O 5.187884 3.939256 3.203165 4.715624 3.700713 21 C 6.145789 4.066816 3.080450 4.640463 4.289247 22 H 6.994375 5.152748 4.142568 5.718448 5.367137 23 H 6.593227 3.957661 3.027242 4.300161 4.165327 11 12 13 14 15 11 H 0.000000 12 H 1.751718 0.000000 13 H 2.483500 2.630971 0.000000 14 H 4.356280 4.005449 5.034143 0.000000 15 C 3.448195 4.861457 3.900720 4.952084 0.000000 16 H 3.761117 5.033170 3.499230 5.372482 1.077645 17 C 3.943827 5.178615 4.715587 4.270848 1.330080 18 H 4.666798 5.651687 5.187975 3.957073 2.206884 19 O 3.904373 5.223872 5.353350 4.433975 2.233957 20 O 2.999557 4.679841 4.075648 5.529092 1.391833 21 C 3.625204 5.232094 5.211876 5.470568 2.210853 22 H 4.667357 6.313410 6.112037 6.425008 2.762125 23 H 3.393222 4.953636 5.393068 5.577436 3.095916 16 17 18 19 20 16 H 0.000000 17 C 2.205513 0.000000 18 H 2.786116 1.077875 0.000000 19 O 3.295197 1.394393 2.115399 0.000000 20 O 2.112931 2.234592 3.296049 2.294037 0.000000 21 C 3.218393 2.212001 3.219833 1.426503 1.426166 22 H 3.680129 2.760436 3.679058 2.071745 2.072463 23 H 4.057053 3.098245 4.059231 2.069929 2.070443 21 22 23 21 C 0.000000 22 H 1.104462 0.000000 23 H 1.091526 1.813652 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): 1.8307873 0.6832468 0.6565127 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.3328090767 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.17D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000265 0.000066 -0.000017 Rot= 1.000000 -0.000010 -0.000060 0.000024 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.530204925 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.67D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.51D-02 3.77D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.15D-04 2.68D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.64D-07 6.79D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-10 1.62D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.45D-14 3.71D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451723 0.000070224 0.000329648 2 6 0.000430303 0.000023740 0.000460460 3 6 -0.000266603 0.000001398 -0.000068275 4 6 -0.000258909 -0.000117419 -0.000204893 5 1 0.000053783 0.000029992 0.000077801 6 1 -0.000092722 -0.000049880 -0.000006378 7 6 -0.000227098 0.000103086 -0.000098091 8 1 0.000201976 0.000135145 -0.000047982 9 1 -0.000128939 0.000071173 -0.000188036 10 6 0.000736207 0.000039137 0.000504760 11 1 0.000364296 -0.000090310 0.000079424 12 1 -0.000010611 -0.000148207 -0.000263588 13 1 -0.000065360 -0.000051749 -0.000031405 14 1 0.000070480 0.000045021 0.000069062 15 6 -0.000181399 0.000012685 -0.000042621 16 1 -0.000010162 0.000002710 0.000004433 17 6 -0.000432478 0.000056612 -0.000301729 18 1 -0.000058774 0.000014433 -0.000037035 19 8 -0.000498469 -0.000038265 -0.000391957 20 8 0.000058194 -0.000098116 0.000169512 21 6 -0.000126911 -0.000013995 -0.000015949 22 1 -0.000005429 0.000020863 0.000010128 23 1 -0.000003097 -0.000018277 -0.000007290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736207 RMS 0.000207331 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 = 0.000000443 at pt 13 Maximum DWI gradient std dev = 0.133436424 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26340 NET REACTION COORDINATE UP TO THIS POINT = 14.75090 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.582134 -0.730708 -0.561077 2 6 0 1.941442 -1.424133 0.393004 3 6 0 1.789788 1.426610 0.277204 4 6 0 2.438709 0.725391 -0.665176 5 1 0 3.215862 -1.241165 -1.283213 6 1 0 2.882326 1.229443 -1.521431 7 6 0 1.008600 -0.759210 1.378449 8 1 0 -0.023493 -0.968757 1.061656 9 1 0 1.111196 -1.231870 2.364069 10 6 0 1.223481 0.769962 1.515227 11 1 0 0.274171 1.248789 1.785435 12 1 0 1.910988 0.980614 2.351645 13 1 0 1.711838 2.509968 0.203684 14 1 0 2.039243 -2.507091 0.445624 15 6 0 -1.400931 0.669646 -1.225414 16 1 0 -0.891274 1.401961 -1.829788 17 6 0 -1.444111 -0.658927 -1.271841 18 1 0 -0.977685 -1.381378 -1.921745 19 8 0 -2.163630 -1.153989 -0.184801 20 8 0 -2.095945 1.137819 -0.114250 21 6 0 -2.841055 -0.001086 0.311877 22 1 0 -3.854640 0.041439 -0.124864 23 1 0 -2.879052 -0.034232 1.402244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342235 0.000000 3 C 2.446334 2.857122 0.000000 4 C 1.466844 2.446931 1.341972 0.000000 5 H 1.087960 2.113605 3.403764 2.203015 0.000000 6 H 2.203313 3.404671 2.113670 1.088134 2.504375 7 C 2.497716 1.511099 2.569203 2.902698 3.491237 8 H 3.078835 2.124955 3.105018 3.451742 4.008246 9 H 3.312295 2.147410 3.447173 3.843108 4.210982 10 C 2.899825 2.566886 1.511486 2.496582 3.980638 11 H 3.840732 3.444295 2.145571 3.311293 4.926461 12 H 3.444272 3.101614 2.125302 3.073245 4.455467 13 H 3.441549 3.945340 1.088644 2.113759 4.306269 14 H 2.112750 1.088638 3.945199 3.441277 2.444561 15 C 4.274007 4.263173 3.607151 3.880697 4.996930 16 H 4.268779 4.577324 3.410002 3.592055 4.914614 17 C 4.089130 3.849574 4.148145 4.166614 4.696220 18 H 3.866148 3.725747 4.514319 4.205851 4.244198 19 O 4.779438 4.154330 4.743675 4.994432 5.491179 20 O 5.057220 4.808472 3.916063 4.586578 5.936441 21 C 5.541243 4.990383 4.846052 5.418330 6.385010 22 H 6.497581 6.000888 5.825798 6.353422 7.278657 23 H 5.845020 5.117377 5.019745 5.755852 6.768777 6 7 8 9 10 6 H 0.000000 7 C 3.984331 0.000000 8 H 4.466342 1.099765 0.000000 9 H 4.928698 1.097898 1.747291 0.000000 10 C 3.490584 1.550242 2.187194 2.177262 0.000000 11 H 4.211675 2.176484 2.351589 2.681248 1.097031 12 H 4.000766 2.188242 3.034195 2.352638 1.103012 13 H 2.446592 3.544311 3.981083 4.362267 2.232993 14 H 4.306017 2.233266 2.645911 2.483524 3.542400 15 C 4.329814 3.824600 3.132473 4.776079 3.795881 16 H 3.790107 4.309636 3.838463 5.341852 4.007585 17 C 4.727187 3.612462 2.749429 4.480814 4.114063 18 H 4.677213 3.901756 3.159338 4.770113 4.613694 19 O 5.738379 3.558461 2.483577 4.150577 4.250200 20 O 5.174141 3.932565 3.180484 4.695023 3.716060 21 C 6.134518 4.065977 3.072004 4.620239 4.308482 22 H 6.982010 5.152872 4.135942 5.698740 5.385904 23 H 6.583177 3.954743 3.023831 4.275690 4.182137 11 12 13 14 15 11 H 0.000000 12 H 1.752621 0.000000 13 H 2.481813 2.644299 0.000000 14 H 4.360872 3.976613 5.033549 0.000000 15 C 3.493793 4.884758 3.888243 4.971803 0.000000 16 H 3.801521 5.051197 3.484090 5.389446 1.077638 17 C 3.992344 5.203310 4.709467 4.301064 1.330085 18 H 4.714669 5.673209 5.185899 3.996689 2.206969 19 O 3.949436 5.252866 5.347406 4.460097 2.233882 20 O 3.039501 4.707533 4.059936 5.540633 1.391732 21 C 3.665814 5.263678 5.200570 5.487737 2.210679 22 H 4.706806 6.344889 6.098135 6.446575 2.761620 23 H 3.425754 4.987560 5.383843 5.587466 3.095945 16 17 18 19 20 16 H 0.000000 17 C 2.205492 0.000000 18 H 2.786198 1.077898 0.000000 19 O 3.295110 1.394435 2.115454 0.000000 20 O 2.112835 2.234547 3.296043 2.293892 0.000000 21 C 3.218216 2.211870 3.219692 1.426456 1.426141 22 H 3.679582 2.759840 3.678323 2.071752 2.072479 23 H 4.057085 3.098391 4.059421 2.069878 2.070439 21 22 23 21 C 0.000000 22 H 1.104494 0.000000 23 H 1.091533 1.813714 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): 1.8314160 0.6808475 0.6547044 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.0563360171 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.20D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000280 0.000072 0.000001 Rot= 1.000000 -0.000003 -0.000071 0.000021 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.530352323 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.67D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.52D-02 3.54D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-04 2.69D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.65D-07 6.72D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-10 1.61D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.33D-14 3.69D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000399055 0.000066707 0.000301004 2 6 0.000410490 0.000027513 0.000434854 3 6 -0.000218342 -0.000000033 -0.000037654 4 6 -0.000242846 -0.000114487 -0.000183636 5 1 0.000046636 0.000027484 0.000068280 6 1 -0.000089699 -0.000051270 0.000000611 7 6 -0.000135160 0.000105905 -0.000040379 8 1 0.000179273 0.000114631 -0.000031089 9 1 -0.000099890 0.000062482 -0.000156628 10 6 0.000699919 0.000047090 0.000467000 11 1 0.000331717 -0.000084817 0.000058348 12 1 -0.000019327 -0.000127314 -0.000239313 13 1 -0.000058370 -0.000051135 -0.000024320 14 1 0.000064966 0.000045270 0.000065062 15 6 -0.000203229 0.000011068 -0.000071069 16 1 -0.000013386 0.000002966 0.000000555 17 6 -0.000453757 0.000058282 -0.000325462 18 1 -0.000064732 0.000017621 -0.000037974 19 8 -0.000496008 -0.000037236 -0.000404383 20 8 0.000072818 -0.000104868 0.000156338 21 6 -0.000108303 -0.000017060 -0.000006209 22 1 -0.000002547 0.000020327 0.000014340 23 1 0.000000722 -0.000019128 -0.000008275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699919 RMS 0.000196196 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 = 0.000000389 at pt 13 Maximum DWI gradient std dev = 0.129090346 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 = 0.26336 NET REACTION COORDINATE UP TO THIS POINT = 15.01426 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.590175 -0.730217 -0.554057 2 6 0 1.951285 -1.423121 0.401919 3 6 0 1.786006 1.425984 0.274937 4 6 0 2.433032 0.723744 -0.668285 5 1 0 3.231014 -1.239485 -1.270736 6 1 0 2.865261 1.225165 -1.531901 7 6 0 1.008563 -0.755795 1.376406 8 1 0 -0.020680 -0.951616 1.041850 9 1 0 1.090418 -1.232954 2.361610 10 6 0 1.239742 0.768701 1.521738 11 1 0 0.301170 1.253671 1.816668 12 1 0 1.948378 0.965028 2.344081 13 1 0 1.698082 2.508098 0.195614 14 1 0 2.056981 -2.504898 0.461767 15 6 0 -1.405730 0.670195 -1.227271 16 1 0 -0.895239 1.403078 -1.830241 17 6 0 -1.454628 -0.657975 -1.279478 18 1 0 -0.993908 -1.379537 -1.934461 19 8 0 -2.171918 -1.154795 -0.191746 20 8 0 -2.094666 1.136251 -0.111535 21 6 0 -2.843222 -0.001386 0.311868 22 1 0 -3.857913 0.047180 -0.121755 23 1 0 -2.878153 -0.039103 1.402195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342456 0.000000 3 C 2.446042 2.856719 0.000000 4 C 1.466882 2.446722 1.342181 0.000000 5 H 1.087960 2.114049 3.403216 2.203177 0.000000 6 H 2.203489 3.404178 2.114186 1.088153 2.505291 7 C 2.495764 1.511183 2.564724 2.898087 3.490072 8 H 3.067980 2.126141 3.083059 3.428133 4.000554 9 H 3.317097 2.148871 3.450797 3.848577 4.216175 10 C 2.894710 2.562103 1.511601 2.494426 3.974403 11 H 3.846517 3.448132 2.147409 3.316723 4.932735 12 H 3.418328 3.078191 2.126077 3.060630 4.424018 13 H 3.441586 3.944763 1.088574 2.114330 4.306325 14 H 2.113218 1.088575 3.944638 3.441302 2.445647 15 C 4.287380 4.278526 3.607634 3.879617 5.014795 16 H 4.281087 4.590495 3.409014 3.590129 4.931749 17 C 4.109974 3.874634 4.154612 4.170924 4.721597 18 H 3.895225 3.759619 4.525517 4.215555 4.279031 19 O 4.794692 4.174355 4.747986 4.996155 5.510269 20 O 5.062338 4.814950 3.910616 4.580413 5.945648 21 C 5.550029 5.001674 4.844429 5.415290 6.397958 22 H 6.509153 6.015214 5.823425 6.350781 7.295790 23 H 5.848691 5.122454 5.017128 5.751305 6.775500 6 7 8 9 10 6 H 0.000000 7 C 3.978665 0.000000 8 H 4.437479 1.099825 0.000000 9 H 4.934758 1.097729 1.747987 0.000000 10 C 3.489323 1.548758 2.185966 2.175846 0.000000 11 H 4.217616 2.175360 2.359497 2.665179 1.096859 12 H 3.991438 2.186523 3.040810 2.359561 1.103158 13 H 2.447964 3.538743 3.954729 4.365348 2.234767 14 H 4.305972 2.234974 2.658168 2.482235 3.536646 15 C 4.317656 3.826407 3.114088 4.767893 3.816448 16 H 3.776509 4.309035 3.815540 5.335084 4.024468 17 C 4.719255 3.623617 2.744266 4.479441 4.140271 18 H 4.673297 3.919283 3.160493 4.777252 4.642136 19 O 5.730043 3.568439 2.488145 4.143498 4.274961 20 O 5.160060 3.927319 3.160839 4.677001 3.731079 21 C 6.122964 4.066770 3.066358 4.603448 4.327519 22 H 6.969736 5.154788 4.132303 5.682590 5.404420 23 H 6.572222 3.952325 3.021206 4.253859 4.198083 11 12 13 14 15 11 H 0.000000 12 H 1.753504 0.000000 13 H 2.480477 2.656995 0.000000 14 H 4.364112 3.949087 5.032869 0.000000 15 C 3.538293 4.908312 3.877646 4.992438 0.000000 16 H 3.841050 5.069815 3.471379 5.407512 1.077632 17 C 4.040215 5.229223 4.705262 4.332950 1.330095 18 H 4.762561 5.697364 5.186302 4.039340 2.207061 19 O 3.993820 5.282132 5.342633 4.487031 2.233819 20 O 3.077626 4.733453 4.044903 5.551830 1.391656 21 C 3.704969 5.293702 5.189843 5.504728 2.210509 22 H 4.744584 6.374623 6.084893 6.468351 2.761071 23 H 3.457044 5.019047 5.374570 5.596436 3.096002 16 17 18 19 20 16 H 0.000000 17 C 2.205491 0.000000 18 H 2.786313 1.077923 0.000000 19 O 3.295040 1.394452 2.115485 0.000000 20 O 2.112764 2.234499 3.296046 2.293751 0.000000 21 C 3.218041 2.211715 3.219512 1.426404 1.426122 22 H 3.678970 2.759229 3.677493 2.071767 2.072492 23 H 4.057152 3.098516 4.059609 2.069827 2.070432 21 22 23 21 C 0.000000 22 H 1.104530 0.000000 23 H 1.091539 1.813780 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): 1.8314942 0.6781883 0.6527360 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 600.7273357687 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.23D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000291 0.000080 0.000024 Rot= 1.000000 0.000005 -0.000082 0.000018 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.530486530 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.67D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.52D-02 3.79D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-04 2.69D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.66D-07 6.65D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-10 1.60D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.26D-14 3.75D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341114 0.000058924 0.000262623 2 6 0.000383584 0.000028944 0.000395728 3 6 -0.000162206 -0.000001521 -0.000011285 4 6 -0.000208186 -0.000107144 -0.000154267 5 1 0.000038710 0.000023719 0.000056602 6 1 -0.000081714 -0.000050411 0.000007975 7 6 -0.000042559 0.000099987 0.000016775 8 1 0.000150905 0.000090788 -0.000016513 9 1 -0.000070395 0.000052127 -0.000121722 10 6 0.000632446 0.000055474 0.000407172 11 1 0.000284747 -0.000073417 0.000039074 12 1 -0.000024635 -0.000101494 -0.000204239 13 1 -0.000048508 -0.000048313 -0.000016950 14 1 0.000057945 0.000044156 0.000058513 15 6 -0.000219519 0.000007946 -0.000092547 16 1 -0.000016146 0.000003162 -0.000002930 17 6 -0.000463632 0.000059297 -0.000337678 18 1 -0.000069660 0.000021847 -0.000036213 19 8 -0.000485013 -0.000034005 -0.000403204 20 8 0.000085667 -0.000110179 0.000139570 21 6 -0.000088741 -0.000019306 0.000004738 22 1 0.000001543 0.000019073 0.000018745 23 1 0.000004253 -0.000019654 -0.000009967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632446 RMS 0.000180405 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 = 0.000000211 at pt 19 Maximum DWI gradient std dev = 0.122624728 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 = 0.26330 NET REACTION COORDINATE UP TO THIS POINT = 15.27755 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597867 -0.729771 -0.547285 2 6 0 1.961432 -1.422030 0.411065 3 6 0 1.783094 1.425340 0.273224 4 6 0 2.427748 0.721979 -0.671057 5 1 0 3.244889 -1.237887 -1.259205 6 1 0 2.848843 1.220661 -1.541743 7 6 0 1.010313 -0.752438 1.375922 8 1 0 -0.016172 -0.936261 1.026129 9 1 0 1.074338 -1.233059 2.360585 10 6 0 1.255631 0.767811 1.528077 11 1 0 0.327100 1.257918 1.844853 12 1 0 1.982872 0.951706 2.337073 13 1 0 1.685712 2.506161 0.188456 14 1 0 2.074703 -2.502563 0.477961 15 6 0 -1.411444 0.670767 -1.229866 16 1 0 -0.900418 1.404260 -1.831635 17 6 0 -1.466623 -0.656914 -1.288255 18 1 0 -1.012715 -1.377457 -1.949136 19 8 0 -2.180944 -1.155667 -0.199462 20 8 0 -2.093042 1.134472 -0.108718 21 6 0 -2.845147 -0.001741 0.312167 22 1 0 -3.861278 0.053490 -0.117366 23 1 0 -2.876063 -0.044489 1.402437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342650 0.000000 3 C 2.445730 2.856278 0.000000 4 C 1.466914 2.446470 1.342372 0.000000 5 H 1.087957 2.114468 3.402641 2.203341 0.000000 6 H 2.203661 3.403642 2.114668 1.088163 2.506220 7 C 2.493906 1.511267 2.560440 2.893640 3.488967 8 H 3.058017 2.127250 3.062904 3.406310 3.993526 9 H 3.321167 2.150180 3.453477 3.852889 4.220687 10 C 2.889892 2.557592 1.511694 2.492419 3.968491 11 H 3.850924 3.450928 2.148945 3.321107 4.937379 12 H 3.394864 3.056892 2.126902 3.049514 4.395478 13 H 3.441598 3.944143 1.088505 2.114873 4.306351 14 H 2.113675 1.088512 3.944031 3.441302 2.446730 15 C 4.301395 4.295200 3.610225 3.879985 5.032421 16 H 4.294374 4.605193 3.410588 3.590145 4.948958 17 C 4.132121 3.901878 4.163491 4.177129 4.747286 18 H 3.926957 3.797115 4.539945 4.228227 4.315400 19 O 4.810344 4.195589 4.753801 4.998800 5.528967 20 O 5.066791 4.821269 3.905754 4.574267 5.953589 21 C 5.558335 5.013003 4.843418 5.412387 6.409821 22 H 6.520651 6.029954 5.821810 6.348646 7.312254 23 H 5.851063 5.126577 5.014306 5.746065 6.780457 6 7 8 9 10 6 H 0.000000 7 C 3.973171 0.000000 8 H 4.410736 1.099917 0.000000 9 H 4.939411 1.097569 1.748736 0.000000 10 C 3.488151 1.547414 2.184788 2.174723 0.000000 11 H 4.222512 2.174444 2.366974 2.651286 1.096686 12 H 3.983398 2.184900 3.046173 2.366260 1.103255 13 H 2.449281 3.533370 3.930442 4.367344 2.236384 14 H 4.305914 2.236560 2.669372 2.481258 3.531143 15 C 4.306936 3.831520 3.101424 4.763928 3.837831 16 H 3.764931 4.311689 3.798255 5.331963 4.042435 17 C 4.713045 3.638980 2.745581 4.483577 4.168001 18 H 4.672025 3.941992 3.168588 4.790651 4.673176 19 O 5.722536 3.581697 2.497288 4.142064 4.300489 20 O 5.146185 3.923697 3.144710 4.662077 3.745283 21 C 6.111692 4.069360 3.063685 4.590700 4.345921 22 H 6.958223 5.158665 4.131831 5.670605 5.422222 23 H 6.560744 3.950420 3.019245 4.235141 4.212661 11 12 13 14 15 11 H 0.000000 12 H 1.754316 0.000000 13 H 2.479433 2.668555 0.000000 14 H 4.366203 3.923864 5.032141 0.000000 15 C 3.580667 4.931871 3.869455 5.013972 0.000000 16 H 3.878760 5.088840 3.461651 5.426680 1.077630 17 C 4.086611 5.256394 4.703503 4.366570 1.330110 18 H 4.809850 5.724520 5.189730 4.085194 2.207160 19 O 4.036695 5.311534 5.339522 4.514816 2.233769 20 O 3.112678 4.756929 4.030984 5.562582 1.391607 21 C 3.741527 5.321567 5.180113 5.521460 2.210348 22 H 4.779484 6.401965 6.072745 6.490277 2.760503 23 H 3.486008 5.047296 5.365572 5.604183 3.096081 16 17 18 19 20 16 H 0.000000 17 C 2.205514 0.000000 18 H 2.786462 1.077951 0.000000 19 O 3.294991 1.394445 2.115492 0.000000 20 O 2.112719 2.234451 3.296063 2.293621 0.000000 21 C 3.217872 2.211545 3.219300 1.426350 1.426109 22 H 3.678314 2.758628 3.676589 2.071792 2.072500 23 H 4.057249 3.098614 4.059792 2.069780 2.070425 21 22 23 21 C 0.000000 22 H 1.104568 0.000000 23 H 1.091545 1.813849 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): 1.8309295 0.6752361 0.6505688 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 600.3350115264 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.25D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000295 0.000090 0.000051 Rot= 1.000000 0.000013 -0.000089 0.000016 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.530605384 A.U. after 10 cycles NFock= 10 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.66D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.52D-02 3.97D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-04 2.69D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.66D-07 6.57D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-10 1.60D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.24D-14 3.86D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000284226 0.000047647 0.000220845 2 6 0.000351083 0.000028705 0.000347185 3 6 -0.000106726 -0.000002555 0.000006002 4 6 -0.000161328 -0.000095965 -0.000120165 5 1 0.000031254 0.000018926 0.000044152 6 1 -0.000069510 -0.000046778 0.000013640 7 6 0.000037941 0.000087112 0.000062833 8 1 0.000119325 0.000067339 -0.000005699 9 1 -0.000043710 0.000040386 -0.000085698 10 6 0.000542586 0.000060793 0.000331404 11 1 0.000229980 -0.000056943 0.000026454 12 1 -0.000023882 -0.000073791 -0.000161142 13 1 -0.000037465 -0.000043102 -0.000010622 14 1 0.000050169 0.000041230 0.000050203 15 6 -0.000228214 0.000003211 -0.000105113 16 1 -0.000018051 0.000003325 -0.000005545 17 6 -0.000460025 0.000060080 -0.000336538 18 1 -0.000072898 0.000027180 -0.000031208 19 8 -0.000465016 -0.000028498 -0.000387425 20 8 0.000094722 -0.000114491 0.000119261 21 6 -0.000068811 -0.000020844 0.000016458 22 1 0.000007027 0.000016949 0.000023310 23 1 0.000007325 -0.000019914 -0.000012592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542586 RMS 0.000161827 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 = 0.000000209 at pt 11 Maximum DWI gradient std dev = 0.112670421 at pt 93 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 = 0.26324 NET REACTION COORDINATE UP TO THIS POINT = 15.54079 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.605234 -0.729418 -0.540855 2 6 0 1.971827 -1.420889 0.420289 3 6 0 1.781173 1.424712 0.272016 4 6 0 2.423218 0.720141 -0.673375 5 1 0 3.257375 -1.236500 -1.248825 6 1 0 2.833850 1.216073 -1.550607 7 6 0 1.013823 -0.749242 1.377001 8 1 0 -0.010171 -0.923150 1.014642 9 1 0 1.063197 -1.232273 2.361168 10 6 0 1.270772 0.767402 1.534096 11 1 0 0.351209 1.261643 1.869500 12 1 0 2.013854 0.941152 2.330932 13 1 0 1.675143 2.504249 0.182247 14 1 0 2.092153 -2.500165 0.493851 15 6 0 -1.418090 0.671349 -1.233168 16 1 0 -0.906850 1.405489 -1.833968 17 6 0 -1.480109 -0.655744 -1.298092 18 1 0 -1.034096 -1.375122 -1.965633 19 8 0 -2.190709 -1.156595 -0.207867 20 8 0 -2.091096 1.132478 -0.105820 21 6 0 -2.846781 -0.002157 0.312877 22 1 0 -3.864714 0.060320 -0.111467 23 1 0 -2.872622 -0.050372 1.403058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342809 0.000000 3 C 2.445427 2.855833 0.000000 4 C 1.466940 2.446194 1.342538 0.000000 5 H 1.087953 2.114846 3.402085 2.203498 0.000000 6 H 2.203814 3.403099 2.115092 1.088165 2.507102 7 C 2.492219 1.511351 2.556540 2.889554 3.487966 8 H 3.049172 2.128219 3.045138 3.386915 3.987271 9 H 3.324528 2.151324 3.455376 3.856168 4.224510 10 C 2.885599 2.553559 1.511758 2.490642 3.963188 11 H 3.854188 3.452911 2.150196 3.324555 4.940696 12 H 3.374567 3.038349 2.127700 3.040113 4.370718 13 H 3.441591 3.943526 1.088440 2.115360 4.306348 14 H 2.114099 1.088451 3.943423 3.441278 2.447756 15 C 4.316085 4.313110 3.615027 3.882190 5.049764 16 H 4.308678 4.621349 3.414821 3.592496 4.966213 17 C 4.155582 3.931175 4.174864 4.185605 4.773202 18 H 3.961268 3.838006 4.557618 4.244181 4.353131 19 O 4.826431 4.217954 4.761227 5.002715 5.547216 20 O 5.070644 4.827402 3.901618 4.568498 5.960257 21 C 5.566168 5.024272 4.843096 5.409925 6.420532 22 H 6.532096 6.044993 5.821053 6.347377 7.327992 23 H 5.852077 5.129603 5.011280 5.740312 6.783527 6 7 8 9 10 6 H 0.000000 7 C 3.968104 0.000000 8 H 4.386939 1.100051 0.000000 9 H 4.942833 1.097425 1.749516 0.000000 10 C 3.487107 1.546256 2.183715 2.173899 0.000000 11 H 4.226431 2.173769 2.373752 2.639751 1.096525 12 H 3.976723 2.183455 3.050396 2.372434 1.103317 13 H 2.450466 3.528454 3.908994 4.368498 2.237778 14 H 4.305850 2.237964 2.679173 2.480559 3.526155 15 C 4.298429 3.839956 3.094724 4.764433 3.859658 16 H 3.756196 4.317658 3.786974 5.332733 4.061163 17 C 4.709321 3.658491 2.753355 4.493437 4.196900 18 H 4.674135 3.969748 3.183511 4.810432 4.706477 19 O 5.716529 3.598162 2.510732 4.146513 4.326436 20 O 5.133176 3.921753 3.132298 4.650553 3.758292 21 C 6.101330 4.073666 3.063830 4.582205 4.363237 22 H 6.948212 5.164402 4.134348 5.662952 5.438847 23 H 6.549186 3.948867 3.017653 4.219660 4.225356 11 12 13 14 15 11 H 0.000000 12 H 1.754999 0.000000 13 H 2.478648 2.678590 0.000000 14 H 4.367436 3.901751 5.031417 0.000000 15 C 3.620140 4.955184 3.864067 5.036160 0.000000 16 H 3.913959 5.108083 3.455298 5.446732 1.077631 17 C 4.130827 5.284663 4.704527 4.401591 1.330127 18 H 4.855908 5.754615 5.196430 4.133790 2.207261 19 O 4.077337 5.340823 5.338425 4.543181 2.233733 20 O 3.143791 4.777549 4.018618 5.572726 1.391579 21 C 3.774573 5.346788 5.171743 5.537676 2.210209 22 H 4.810552 6.426409 6.062101 6.512047 2.759989 23 H 3.511700 5.071658 5.357110 5.610448 3.096164 16 17 18 19 20 16 H 0.000000 17 C 2.205555 0.000000 18 H 2.786633 1.077981 0.000000 19 O 3.294962 1.394416 2.115479 0.000000 20 O 2.112693 2.234403 3.296090 2.293511 0.000000 21 C 3.217723 2.211377 3.219078 1.426300 1.426100 22 H 3.677696 2.758109 3.675707 2.071827 2.072505 23 H 4.057354 3.098673 4.059953 2.069738 2.070417 21 22 23 21 C 0.000000 22 H 1.104608 0.000000 23 H 1.091552 1.813914 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): 1.8296957 0.6719970 0.6481910 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.8761967160 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.27D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000296 0.000101 0.000084 Rot= 1.000000 0.000022 -0.000097 0.000015 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.530708758 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.66D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.52D-02 4.09D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-04 2.69D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.67D-07 6.49D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-10 1.59D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.25D-14 3.96D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233880 0.000035163 0.000182080 2 6 0.000314354 0.000027677 0.000294885 3 6 -0.000058022 -0.000002736 0.000014381 4 6 -0.000111554 -0.000082253 -0.000086470 5 1 0.000025162 0.000013818 0.000032763 6 1 -0.000055218 -0.000040716 0.000016140 7 6 0.000095135 0.000072664 0.000090585 8 1 0.000088461 0.000047178 0.000000768 9 1 -0.000023228 0.000028945 -0.000053438 10 6 0.000447405 0.000062117 0.000255913 11 1 0.000173140 -0.000040422 0.000017287 12 1 -0.000017681 -0.000049120 -0.000117828 13 1 -0.000027024 -0.000036083 -0.000006149 14 1 0.000042422 0.000036346 0.000041351 15 6 -0.000228070 -0.000002189 -0.000108575 16 1 -0.000019080 0.000003464 -0.000007136 17 6 -0.000442737 0.000059991 -0.000321531 18 1 -0.000073522 0.000032781 -0.000023273 19 8 -0.000436105 -0.000021393 -0.000358014 20 8 0.000099472 -0.000116633 0.000097337 21 6 -0.000050487 -0.000022670 0.000027552 22 1 0.000013585 0.000013936 0.000027626 23 1 0.000009710 -0.000019865 -0.000016252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447405 RMS 0.000142762 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 = 0.000000146 at pt 9 Maximum DWI gradient std dev = 0.098619727 at pt 140 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 = 0.26322 NET REACTION COORDINATE UP TO THIS POINT = 15.80402 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.612379 -0.729183 -0.534790 2 6 0 1.982376 -1.419726 0.429426 3 6 0 1.780294 1.424138 0.271216 4 6 0 2.419751 0.718283 -0.675168 5 1 0 3.268619 -1.235406 -1.239573 6 1 0 2.820937 1.211537 -1.558254 7 6 0 1.018824 -0.746266 1.379393 8 1 0 -0.003024 -0.912425 1.006953 9 1 0 1.056568 -1.230736 2.363234 10 6 0 1.284815 0.767517 1.539633 11 1 0 0.372833 1.264930 1.890250 12 1 0 2.040884 0.933549 2.325882 13 1 0 1.666614 2.502451 0.176912 14 1 0 2.109114 -2.497774 0.509149 15 6 0 -1.425606 0.671923 -1.237068 16 1 0 -0.914467 1.406737 -1.837140 17 6 0 -1.494971 -0.654473 -1.308797 18 1 0 -1.057789 -1.372533 -1.983610 19 8 0 -2.201139 -1.157570 -0.216789 20 8 0 -2.088851 1.130272 -0.102837 21 6 0 -2.848073 -0.002645 0.314093 22 1 0 -3.868160 0.067563 -0.103922 23 1 0 -2.867758 -0.056713 1.404137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342932 0.000000 3 C 2.445160 2.855422 0.000000 4 C 1.466960 2.445917 1.342676 0.000000 5 H 1.087948 2.115172 3.401584 2.203641 0.000000 6 H 2.203945 3.402588 2.115443 1.088159 2.507889 7 C 2.490745 1.511430 2.553145 2.885953 3.487093 8 H 3.041526 2.129015 3.030026 3.370249 3.981814 9 H 3.327258 2.152313 3.456685 3.858605 4.227695 10 C 2.881973 2.550134 1.511797 2.489146 3.958682 11 H 3.856536 3.454274 2.151177 3.327170 4.942979 12 H 3.357786 3.022892 2.128435 3.032520 4.350191 13 H 3.441577 3.942961 1.088381 2.115776 4.306323 14 H 2.114473 1.088395 3.942858 3.441239 2.448684 15 C 4.331468 4.332036 3.621953 3.886470 5.066918 16 H 4.323993 4.638741 3.421579 3.597382 4.983595 17 C 4.180310 3.962193 4.188607 4.196546 4.799382 18 H 3.997888 3.881697 4.578244 4.263428 4.392061 19 O 4.842994 4.241240 4.770238 5.008149 5.565105 20 O 5.074024 4.833289 3.898276 4.563418 5.965827 21 C 5.573598 5.035341 4.843483 5.408174 6.430202 22 H 6.543534 6.060137 5.821173 6.347250 7.343095 23 H 5.851799 5.131439 5.008075 5.734272 6.784810 6 7 8 9 10 6 H 0.000000 7 C 3.963632 0.000000 8 H 4.366493 1.100224 0.000000 9 H 4.945277 1.097305 1.750302 0.000000 10 C 3.486220 1.545305 2.182769 2.173345 0.000000 11 H 4.229449 2.173290 2.379570 2.630504 1.096386 12 H 3.971432 2.182253 3.053646 2.377899 1.103356 13 H 2.451473 3.524167 3.890762 4.369078 2.238922 14 H 4.305791 2.239159 2.687427 2.480094 3.521859 15 C 4.292723 3.851281 3.093465 4.769012 3.881441 16 H 3.750884 4.326560 3.781283 5.337076 4.080201 17 C 4.708640 3.681570 2.766793 4.508464 4.226443 18 H 4.680049 4.001789 3.204324 4.835872 4.741397 19 O 5.712569 3.617337 2.527716 4.156264 4.352338 20 O 5.121608 3.921230 3.123286 4.642147 3.769737 21 C 6.092422 4.079305 3.066278 4.577490 4.379025 22 H 6.940301 5.171572 4.139287 5.659098 5.453839 23 H 6.538002 3.947355 3.016074 4.206963 4.235750 11 12 13 14 15 11 H 0.000000 12 H 1.755557 0.000000 13 H 2.478074 2.686931 0.000000 14 H 4.368071 3.883188 5.030748 0.000000 15 C 3.655975 4.977912 3.861605 5.058705 0.000000 16 H 3.945971 5.127256 3.452386 5.467387 1.077637 17 C 4.172134 5.313660 4.708409 4.437580 1.330144 18 H 4.899967 5.787185 5.206315 4.184410 2.207354 19 O 4.115027 5.369610 5.339500 4.571806 2.233710 20 O 3.170239 4.795006 4.008073 5.582128 1.391567 21 C 3.803322 5.368953 5.164951 5.553145 2.210103 22 H 4.836986 6.447534 6.053203 6.533347 2.759591 23 H 3.533338 5.091660 5.349385 5.615072 3.096236 16 17 18 19 20 16 H 0.000000 17 C 2.205611 0.000000 18 H 2.786815 1.078012 0.000000 19 O 3.294955 1.394367 2.115446 0.000000 20 O 2.112680 2.234356 3.296123 2.293428 0.000000 21 C 3.217607 2.211229 3.218873 1.426257 1.426096 22 H 3.677191 2.757732 3.674954 2.071871 2.072509 23 H 4.057450 3.098688 4.060073 2.069702 2.070410 21 22 23 21 C 0.000000 22 H 1.104646 0.000000 23 H 1.091561 1.813971 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): 1.8278852 0.6685143 0.6456167 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.3577234541 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.29D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000290 0.000112 0.000115 Rot= 1.000000 0.000030 -0.000104 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.530797559 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.66D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-02 4.18D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-04 2.70D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.68D-07 6.42D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-10 1.59D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.28D-14 4.05D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193702 0.000023862 0.000149710 2 6 0.000274916 0.000025950 0.000244048 3 6 -0.000019874 -0.000002152 0.000015342 4 6 -0.000064531 -0.000068018 -0.000056744 5 1 0.000020529 0.000009453 0.000023912 6 1 -0.000040741 -0.000033369 0.000015766 7 6 0.000124100 0.000058706 0.000098715 8 1 0.000062858 0.000031423 0.000003827 9 1 -0.000009824 0.000019852 -0.000029584 10 6 0.000354653 0.000058616 0.000187044 11 1 0.000120655 -0.000025427 0.000011281 12 1 -0.000009192 -0.000029704 -0.000079412 13 1 -0.000018163 -0.000028577 -0.000003524 14 1 0.000035161 0.000030612 0.000033070 15 6 -0.000218921 -0.000007340 -0.000103090 16 1 -0.000019149 0.000003524 -0.000007604 17 6 -0.000412804 0.000059106 -0.000294041 18 1 -0.000071965 0.000037788 -0.000013807 19 8 -0.000399421 -0.000013498 -0.000317781 20 8 0.000100774 -0.000116667 0.000076053 21 6 -0.000034730 -0.000024905 0.000036451 22 1 0.000020835 0.000010297 0.000031173 23 1 0.000011133 -0.000019531 -0.000020805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412804 RMS 0.000124019 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 = 0.000000076 at pt 9 Maximum DWI gradient std dev = 0.082927215 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26326 NET REACTION COORDINATE UP TO THIS POINT = 16.06728 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.619526 -0.729062 -0.528989 2 6 0 1.992989 -1.418551 0.438358 3 6 0 1.780409 1.423647 0.270674 4 6 0 2.417605 0.716455 -0.676396 5 1 0 3.279080 -1.234623 -1.231142 6 1 0 2.810625 1.207153 -1.564552 7 6 0 1.024848 -0.743521 1.382644 8 1 0 0.004846 -0.903948 1.002121 9 1 0 1.053458 -1.228596 2.366388 10 6 0 1.297452 0.768141 1.544511 11 1 0 0.391516 1.267868 1.906965 12 1 0 2.063750 0.928739 2.321977 13 1 0 1.660121 2.500824 0.172247 14 1 0 2.125468 -2.495426 0.523728 15 6 0 -1.433860 0.672470 -1.241392 16 1 0 -0.923111 1.407979 -1.840961 17 6 0 -1.511039 -0.653112 -1.320132 18 1 0 -1.083480 -1.369697 -2.002684 19 8 0 -2.212126 -1.158582 -0.226028 20 8 0 -2.086299 1.127851 -0.099719 21 6 0 -2.848986 -0.003225 0.315888 22 1 0 -3.871528 0.075114 -0.094711 23 1 0 -2.861503 -0.063482 1.405723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343020 0.000000 3 C 2.444940 2.855065 0.000000 4 C 1.466977 2.445655 1.342788 0.000000 5 H 1.087944 2.115441 3.401156 2.203767 0.000000 6 H 2.204051 3.402132 2.115719 1.088150 2.508562 7 C 2.489487 1.511502 2.550288 2.882872 3.486348 8 H 3.035034 2.129638 3.017505 3.356268 3.977112 9 H 3.329461 2.153161 3.457581 3.860396 4.230325 10 C 2.879044 2.547345 1.511819 2.487940 3.955017 11 H 3.858189 3.455194 2.151915 3.329091 4.944512 12 H 3.344427 3.010448 2.129098 3.026635 4.333799 13 H 3.441562 3.942476 1.088332 2.116116 4.306285 14 H 2.114792 1.088346 3.942364 3.441195 2.449492 15 C 4.347614 4.351691 3.630721 3.892934 5.084183 16 H 4.340332 4.657059 3.430490 3.604829 5.001363 17 C 4.206334 3.994546 4.204429 4.210030 4.826108 18 H 4.036638 3.927561 4.601390 4.285868 4.432320 19 O 4.860158 4.265206 4.780685 5.015277 5.582954 20 O 5.077124 4.838830 3.895653 4.559271 5.970652 21 C 5.580795 5.046074 4.844513 5.407360 6.439164 22 H 6.555080 6.075175 5.822065 6.348454 7.357858 23 H 5.850452 5.132066 5.004722 5.728220 6.784644 6 7 8 9 10 6 H 0.000000 7 C 3.959810 0.000000 8 H 4.349363 1.100427 0.000000 9 H 4.946999 1.097209 1.751059 0.000000 10 C 3.485498 1.544551 2.181948 2.173010 0.000000 11 H 4.231691 2.172949 2.384332 2.623274 1.096275 12 H 3.967423 2.181311 3.056116 2.382595 1.103384 13 H 2.452287 3.520569 3.875706 4.369310 2.239827 14 H 4.305746 2.240150 2.694197 2.479811 3.518306 15 C 4.290218 3.864691 3.096501 4.776701 3.902623 16 H 3.749335 4.337640 3.780109 5.344168 4.098989 17 C 4.711381 3.707276 2.784544 4.527500 4.256027 18 H 4.690008 4.037027 3.229586 4.865717 4.777215 19 O 5.711075 3.638420 2.547185 4.170079 4.377694 20 O 5.111936 3.921564 3.116913 4.636011 3.779240 21 C 6.085414 4.085657 3.070272 4.575494 4.392888 22 H 6.934920 5.179502 4.145826 5.657928 5.466780 23 H 6.527641 3.945467 3.014172 4.196104 4.243556 11 12 13 14 15 11 H 0.000000 12 H 1.756021 0.000000 13 H 2.477657 2.693641 0.000000 14 H 4.368331 3.868128 5.030169 0.000000 15 C 3.687634 4.999654 3.861861 5.081341 0.000000 16 H 3.974270 5.145974 3.452594 5.488365 1.077646 17 C 4.209992 5.342876 4.714952 4.474162 1.330160 18 H 4.941429 5.821559 5.219062 4.236433 2.207437 19 O 4.149249 5.397439 5.342675 4.600435 2.233699 20 O 3.191544 4.809071 3.999336 5.590689 1.391569 21 C 3.827278 5.387756 5.159743 5.567715 2.210037 22 H 4.858283 6.465027 6.046030 6.553938 2.759336 23 H 3.550475 5.107068 5.342492 5.618020 3.096289 16 17 18 19 20 16 H 0.000000 17 C 2.205679 0.000000 18 H 2.786998 1.078044 0.000000 19 O 3.294966 1.394304 2.115400 0.000000 20 O 2.112676 2.234314 3.296159 2.293373 0.000000 21 C 3.217528 2.211111 3.218700 1.426223 1.426097 22 H 3.676830 2.757512 3.674377 2.071923 2.072516 23 H 4.057527 3.098661 4.060148 2.069673 2.070404 21 22 23 21 C 0.000000 22 H 1.104681 0.000000 23 H 1.091572 1.814018 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): 1.8257013 0.6648533 0.6428763 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 598.7941061379 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.31D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000277 0.000121 0.000138 Rot= 1.000000 0.000037 -0.000107 0.000013 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.530872939 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.66D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-02 4.25D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-04 2.70D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.68D-07 6.35D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-10 1.59D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.33D-14 4.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165086 0.000015538 0.000124786 2 6 0.000234480 0.000023482 0.000198299 3 6 0.000005975 -0.000001137 0.000011072 4 6 -0.000023083 -0.000054985 -0.000032636 5 1 0.000017207 0.000006454 0.000018078 6 1 -0.000027372 -0.000025914 0.000013469 7 6 0.000127234 0.000046095 0.000090566 8 1 0.000044434 0.000020176 0.000004716 9 1 -0.000002507 0.000013760 -0.000015140 10 6 0.000268000 0.000051817 0.000127884 11 1 0.000077515 -0.000013665 0.000007360 12 1 -0.000001965 -0.000015991 -0.000049245 13 1 -0.000011323 -0.000021861 -0.000002408 14 1 0.000028561 0.000025151 0.000026047 15 6 -0.000202131 -0.000011969 -0.000090293 16 1 -0.000018306 0.000003512 -0.000007059 17 6 -0.000373074 0.000057731 -0.000257694 18 1 -0.000069667 0.000042186 -0.000003986 19 8 -0.000357515 -0.000005386 -0.000271166 20 8 0.000100406 -0.000115067 0.000057257 21 6 -0.000021824 -0.000027369 0.000042355 22 1 0.000028354 0.000006406 0.000033672 23 1 0.000011517 -0.000018963 -0.000025934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373074 RMS 0.000106057 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 = 0.000000057 at pt 7 Maximum DWI gradient std dev = 0.071334010 at pt 141 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 = 0.26330 NET REACTION COORDINATE UP TO THIS POINT = 16.33058 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.627015 -0.729020 -0.523236 2 6 0 2.003598 -1.417357 0.447023 3 6 0 1.781368 1.423252 0.270184 4 6 0 2.417015 0.714695 -0.677034 5 1 0 3.289478 -1.234102 -1.222987 6 1 0 2.803364 1.202976 -1.569425 7 6 0 1.031316 -0.740989 1.386186 8 1 0 0.013002 -0.897461 0.998935 9 1 0 1.052572 -1.225980 2.370075 10 6 0 1.308359 0.769217 1.548513 11 1 0 0.406899 1.270524 1.919593 12 1 0 2.082292 0.926381 2.319120 13 1 0 1.655429 2.499386 0.167928 14 1 0 2.141191 -2.493123 0.537604 15 6 0 -1.442687 0.672978 -1.245933 16 1 0 -0.932563 1.409193 -1.845191 17 6 0 -1.528153 -0.651664 -1.331868 18 1 0 -1.110975 -1.366612 -2.022564 19 8 0 -2.223567 -1.159626 -0.235393 20 8 0 -2.083361 1.125200 -0.096356 21 6 0 -2.849470 -0.003913 0.318328 22 1 0 -3.874693 0.082923 -0.083876 23 1 0 -2.853936 -0.070677 1.407857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343079 0.000000 3 C 2.444771 2.854771 0.000000 4 C 1.466993 2.445418 1.342878 0.000000 5 H 1.087942 2.115657 3.400807 2.203876 0.000000 6 H 2.204136 3.401740 2.115929 1.088138 2.509119 7 C 2.488431 1.511567 2.547936 2.880287 3.485720 8 H 3.029595 2.130111 3.007309 3.344727 3.973105 9 H 3.331230 2.153882 3.458196 3.861710 4.232483 10 C 2.876754 2.545142 1.511829 2.486997 3.952131 11 H 3.859340 3.455809 2.152450 3.330463 4.945526 12 H 3.334076 3.000675 2.129689 3.022216 4.321054 13 H 3.441553 3.942080 1.088293 2.116387 4.306239 14 H 2.115057 1.088305 3.941951 3.441151 2.450179 15 C 4.364672 4.371782 3.640886 3.901626 5.102046 16 H 4.357764 4.675967 3.440992 3.614773 5.019938 17 C 4.233827 4.027903 4.221940 4.226121 4.853933 18 H 4.077631 3.975172 4.626627 4.311497 4.474469 19 O 4.878158 4.289644 4.792324 5.024254 5.601300 20 O 5.080157 4.843871 3.893497 4.556214 5.975199 21 C 5.588013 5.056348 4.846006 5.407680 6.447922 22 H 6.566924 6.089909 5.823475 6.351107 7.372752 23 H 5.848364 5.131509 5.001217 5.722456 6.783542 6 7 8 9 10 6 H 0.000000 7 C 3.956613 0.000000 8 H 4.335254 1.100641 0.000000 9 H 4.948208 1.097136 1.751759 0.000000 10 C 3.484928 1.543964 2.181239 2.172833 0.000000 11 H 4.233303 2.172695 2.388080 2.617702 1.096193 12 H 3.964496 2.180605 3.057981 2.386540 1.103407 13 H 2.452922 3.517626 3.863510 4.369352 2.240526 14 H 4.305716 2.240957 2.699658 2.479656 3.515453 15 C 4.291211 3.879180 3.102376 4.786217 3.922556 16 H 3.751762 4.349930 3.782036 5.352884 4.116859 17 C 4.717856 3.734525 2.805034 4.549107 4.285009 18 H 4.704271 4.074357 3.257742 4.898571 4.813266 19 O 5.712404 3.660470 2.567983 4.186402 4.401961 20 O 5.104514 3.921964 3.112162 4.630918 3.786302 21 C 6.080684 4.091955 3.074963 4.574828 4.404387 22 H 6.932374 5.187372 4.153047 5.658007 5.477200 23 H 6.518546 3.942711 3.011664 4.185856 4.248518 11 12 13 14 15 11 H 0.000000 12 H 1.756416 0.000000 13 H 2.477349 2.698923 0.000000 14 H 4.368375 3.856199 5.029688 0.000000 15 C 3.714644 5.019889 3.864336 5.103859 0.000000 16 H 3.998373 5.163714 3.455267 5.509423 1.077659 17 C 4.243965 5.371709 4.723738 4.511096 1.330175 18 H 4.979862 5.857046 5.234232 4.289530 2.207513 19 O 4.179587 5.423779 5.347677 4.628915 2.233697 20 O 3.207267 4.819410 3.992090 5.598304 1.391580 21 C 3.846060 5.402859 5.155894 5.581303 2.210007 22 H 4.874045 6.478539 6.040277 6.573668 2.759202 23 H 3.562828 5.117701 5.336387 5.619331 3.096328 16 17 18 19 20 16 H 0.000000 17 C 2.205756 0.000000 18 H 2.787182 1.078076 0.000000 19 O 3.294992 1.394232 2.115345 0.000000 20 O 2.112679 2.234277 3.296201 2.293342 0.000000 21 C 3.217486 2.211019 3.218554 1.426195 1.426107 22 H 3.676595 2.757417 3.673935 2.071979 2.072527 23 H 4.057587 3.098603 4.060190 2.069648 2.070402 21 22 23 21 C 0.000000 22 H 1.104712 0.000000 23 H 1.091582 1.814057 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): 1.8234206 0.6610901 0.6400101 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 598.2046016433 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.32D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000253 0.000130 0.000148 Rot= 1.000000 0.000043 -0.000104 0.000011 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.530936174 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.66D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-02 4.29D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-04 2.71D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.69D-07 6.30D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-10 1.59D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.37D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147156 0.000010827 0.000106517 2 6 0.000195195 0.000020206 0.000159859 3 6 0.000020124 -0.000000074 0.000003361 4 6 0.000011468 -0.000044034 -0.000014251 5 1 0.000014974 0.000004928 0.000014922 6 1 -0.000015790 -0.000019091 0.000010101 7 6 0.000111887 0.000034808 0.000071534 8 1 0.000032452 0.000012556 0.000004261 9 1 0.000000411 0.000010151 -0.000008261 10 6 0.000189403 0.000043436 0.000078629 11 1 0.000045375 -0.000005452 0.000004837 12 1 0.000002554 -0.000007013 -0.000027571 13 1 -0.000006500 -0.000016742 -0.000002385 14 1 0.000022733 0.000020672 0.000020536 15 6 -0.000180560 -0.000016318 -0.000072958 16 1 -0.000016790 0.000003466 -0.000005802 17 6 -0.000328769 0.000056562 -0.000217894 18 1 -0.000067075 0.000046604 0.000006314 19 8 -0.000314326 0.000002767 -0.000223224 20 8 0.000100499 -0.000113026 0.000042011 21 6 -0.000011326 -0.000029518 0.000045528 22 1 0.000035881 0.000002573 0.000035232 23 1 0.000011023 -0.000018286 -0.000031297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328769 RMS 0.000089620 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 = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.070198363 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 = 0.26330 NET REACTION COORDINATE UP TO THIS POINT = 16.59389 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.635238 -0.729006 -0.517268 2 6 0 2.014143 -1.416136 0.455383 3 6 0 1.782936 1.422942 0.269497 4 6 0 2.418196 0.713031 -0.677067 5 1 0 3.300657 -1.233753 -1.214451 6 1 0 2.799571 1.199028 -1.572822 7 6 0 1.037604 -0.738663 1.389408 8 1 0 0.021015 -0.892726 0.996114 9 1 0 1.052552 -1.223000 2.373674 10 6 0 1.317150 0.770659 1.551372 11 1 0 0.418623 1.272922 1.928051 12 1 0 2.096281 0.926077 2.317108 13 1 0 1.652134 2.498107 0.163551 14 1 0 2.156306 -2.490848 0.550866 15 6 0 -1.451877 0.673446 -1.250459 16 1 0 -0.942543 1.410371 -1.849543 17 6 0 -1.546143 -0.650116 -1.343780 18 1 0 -1.140087 -1.363252 -2.042975 19 8 0 -2.235358 -1.160685 -0.244702 20 8 0 -2.079894 1.122304 -0.092584 21 6 0 -2.849456 -0.004708 0.321482 22 1 0 -3.877498 0.090995 -0.071479 23 1 0 -2.845141 -0.078305 1.410581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343114 0.000000 3 C 2.444647 2.854536 0.000000 4 C 1.467008 2.445210 1.342949 0.000000 5 H 1.087940 2.115827 3.400530 2.203970 0.000000 6 H 2.204204 3.401411 2.116087 1.088126 2.509569 7 C 2.487557 1.511622 2.546028 2.878154 3.485197 8 H 3.025110 2.130472 2.999109 3.335336 3.969754 9 H 3.332637 2.154484 3.458617 3.862670 4.234233 10 C 2.875000 2.543436 1.511831 2.486275 3.949904 11 H 3.860140 3.456222 2.152825 3.331427 4.946195 12 H 3.326179 2.993114 2.130205 3.018957 4.311298 13 H 3.441551 3.941766 1.088262 2.116598 4.306193 14 H 2.115271 1.088271 3.941615 3.441111 2.450749 15 C 4.382801 4.391986 3.651852 3.912520 5.121062 16 H 4.376346 4.695085 3.452350 3.627058 5.039789 17 C 4.263014 4.061947 4.240636 4.244839 4.883526 18 H 4.121058 4.024146 4.653435 4.340280 4.519228 19 O 4.897279 4.314352 4.804811 5.035207 5.620783 20 O 5.083323 4.848205 3.891393 4.554332 5.979959 21 C 5.595532 5.066030 4.847674 5.409289 6.457053 22 H 6.579275 6.104135 5.825020 6.355268 7.388319 23 H 5.845902 5.129799 4.997490 5.717272 6.782085 6 7 8 9 10 6 H 0.000000 7 C 3.953983 0.000000 8 H 4.323799 1.100850 0.000000 9 H 4.949053 1.097080 1.752376 0.000000 10 C 3.484488 1.543512 2.180626 2.172756 0.000000 11 H 4.234440 2.172498 2.390948 2.613441 1.096132 12 H 3.962408 2.180088 3.059379 2.389791 1.103427 13 H 2.453408 3.515260 3.853760 4.369300 2.241058 14 H 4.305697 2.241607 2.704017 2.479585 3.513207 15 C 4.295924 3.893644 3.109565 4.796145 3.940459 16 H 3.758278 4.362354 3.785560 5.361960 4.132998 17 C 4.728321 3.762168 2.826650 4.571748 4.312650 18 H 4.723052 4.112627 3.287189 4.932963 4.848806 19 O 5.716874 3.682485 2.588946 4.203585 4.424509 20 O 5.099624 3.921517 3.107962 4.625484 3.790271 21 C 6.078558 4.097364 3.079498 4.573991 4.412984 22 H 6.932894 5.194300 4.160032 5.657804 5.484520 23 H 6.511147 3.938557 3.008307 4.174911 4.250321 11 12 13 14 15 11 H 0.000000 12 H 1.756759 0.000000 13 H 2.477113 2.703027 0.000000 14 H 4.368312 3.846894 5.029302 0.000000 15 C 3.736451 5.037934 3.868294 5.126062 0.000000 16 H 4.017696 5.179766 3.459489 5.530311 1.077674 17 C 4.273553 5.399420 4.734166 4.548199 1.330191 18 H 5.014781 5.892828 5.251223 4.343465 2.207585 19 O 4.205581 5.447985 5.354066 4.657142 2.233702 20 O 3.216868 4.825511 3.985783 5.604845 1.391601 21 C 3.859241 5.413796 5.152993 5.593851 2.210004 22 H 4.883823 6.487584 6.035417 6.592422 2.759145 23 H 3.570118 5.123302 5.330897 5.619070 3.096360 16 17 18 19 20 16 H 0.000000 17 C 2.205841 0.000000 18 H 2.787369 1.078109 0.000000 19 O 3.295029 1.394156 2.115286 0.000000 20 O 2.112689 2.234246 3.296248 2.293327 0.000000 21 C 3.217471 2.210945 3.218423 1.426172 1.426125 22 H 3.676443 2.757393 3.673562 2.072037 2.072541 23 H 4.057640 3.098527 4.060215 2.069625 2.070404 21 22 23 21 C 0.000000 22 H 1.104739 0.000000 23 H 1.091591 1.814091 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): 1.8213564 0.6573140 0.6370723 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 597.6120797420 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.33D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000220 0.000137 0.000142 Rot= 1.000000 0.000048 -0.000093 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.530988808 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: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.66D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-02 4.32D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-04 2.72D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.69D-07 6.26D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-10 1.59D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.42D-14 4.21D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137188 0.000009226 0.000093213 2 6 0.000159403 0.000016471 0.000129582 3 6 0.000025339 0.000000416 -0.000006514 4 6 0.000038220 -0.000035170 -0.000000802 5 1 0.000013348 0.000004705 0.000013873 6 1 -0.000006384 -0.000013280 0.000006448 7 6 0.000086898 0.000024620 0.000047441 8 1 0.000025230 0.000007454 0.000003050 9 1 0.000000623 0.000008164 -0.000006359 10 6 0.000121029 0.000034917 0.000038904 11 1 0.000022928 -0.000000457 0.000002883 12 1 0.000004323 -0.000001477 -0.000013190 13 1 -0.000003392 -0.000013374 -0.000003090 14 1 0.000017761 0.000017325 0.000016522 15 6 -0.000157042 -0.000020382 -0.000053683 16 1 -0.000014893 0.000003425 -0.000004176 17 6 -0.000284887 0.000056496 -0.000178997 18 1 -0.000064089 0.000051138 0.000016827 19 8 -0.000273819 0.000010960 -0.000178288 20 8 0.000101874 -0.000111457 0.000030060 21 6 -0.000002797 -0.000031097 0.000046732 22 1 0.000043207 -0.000000997 0.000036144 23 1 0.000009931 -0.000017625 -0.000036580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284887 RMS 0.000075641 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 = 0.000000028 at pt 6 Maximum DWI gradient std dev = 0.082116272 at pt 572 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 = 0.26324 NET REACTION COORDINATE UP TO THIS POINT = 16.85712 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.644530 -0.728969 -0.510853 2 6 0 2.024557 -1.414886 0.463394 3 6 0 1.784811 1.422683 0.268344 4 6 0 2.421290 0.711476 -0.676508 5 1 0 3.313377 -1.233463 -1.204931 6 1 0 2.799570 1.195321 -1.574724 7 6 0 1.043122 -0.736575 1.391741 8 1 0 0.028493 -0.889629 0.992509 9 1 0 1.052188 -1.219767 2.376596 10 6 0 1.323374 0.772364 1.552786 11 1 0 0.426251 1.275015 1.932149 12 1 0 2.105349 0.927495 2.315704 13 1 0 1.649748 2.496927 0.158698 14 1 0 2.170843 -2.488587 0.563603 15 6 0 -1.461145 0.673888 -1.254697 16 1 0 -0.952664 1.411517 -1.853670 17 6 0 -1.564747 -0.648435 -1.355597 18 1 0 -1.170461 -1.359577 -2.063553 19 8 0 -2.247359 -1.161725 -0.253768 20 8 0 -2.075742 1.119168 -0.088238 21 6 0 -2.848868 -0.005592 0.325408 22 1 0 -3.879774 0.099352 -0.057629 23 1 0 -2.835230 -0.086347 1.413929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343133 0.000000 3 C 2.444559 2.854351 0.000000 4 C 1.467024 2.445034 1.343007 0.000000 5 H 1.087941 2.115959 3.400318 2.204050 0.000000 6 H 2.204258 3.401140 2.116207 1.088115 2.509927 7 C 2.486851 1.511671 2.544507 2.876431 3.484775 8 H 3.021515 2.130758 2.992633 3.327857 3.967042 9 H 3.333736 2.154974 3.458902 3.863365 4.235622 10 C 2.873684 2.542144 1.511830 2.485736 3.948222 11 H 3.860696 3.456500 2.153077 3.332094 4.946638 12 H 3.320242 2.987361 2.130642 3.016590 4.303944 13 H 3.441555 3.941524 1.088240 2.116763 4.306153 14 H 2.115441 1.088244 3.941349 3.441076 2.451210 15 C 4.402031 4.411908 3.662865 3.925432 5.141646 16 H 4.395980 4.713935 3.463646 3.641337 5.061214 17 C 4.293959 4.096252 4.259842 4.266030 4.915389 18 H 4.166857 4.073900 4.681063 4.371937 4.567049 19 O 4.917718 4.339088 4.817693 5.048156 5.641954 20 O 5.086765 4.851616 3.888848 4.553632 5.985355 21 C 5.603572 5.074980 4.849145 5.412263 6.467060 22 H 6.592273 6.117639 5.826232 6.360905 7.405006 23 H 5.843417 5.126994 4.993428 5.712920 6.780831 6 7 8 9 10 6 H 0.000000 7 C 3.951866 0.000000 8 H 4.314692 1.101037 0.000000 9 H 4.949639 1.097040 1.752895 0.000000 10 C 3.484160 1.543170 2.180103 2.172738 0.000000 11 H 4.235228 2.172341 2.393077 2.610224 1.096086 12 H 3.960947 2.179716 3.060411 2.392403 1.103446 13 H 2.453778 3.513393 3.846098 4.369207 2.241455 14 H 4.305684 2.242123 2.707451 2.479564 3.511479 15 C 4.304416 3.906967 3.116655 4.805107 3.955402 16 H 3.768795 4.373803 3.789284 5.370125 4.146422 17 C 4.742859 3.789012 2.847839 4.593913 4.338042 18 H 4.746325 4.150559 3.316301 4.967357 4.882857 19 O 5.724691 3.703474 2.608974 4.220094 4.444601 20 O 5.097460 3.919366 3.103399 4.618438 3.790412 21 C 6.079272 4.101096 3.083140 4.571634 4.418063 22 H 6.936596 5.199456 4.165984 5.655950 5.488090 23 H 6.505820 3.932544 3.003959 4.162138 4.248607 11 12 13 14 15 11 H 0.000000 12 H 1.757059 0.000000 13 H 2.476922 2.706171 0.000000 14 H 4.368206 3.839761 5.029000 0.000000 15 C 3.752279 5.052915 3.872830 5.147698 0.000000 16 H 4.031434 5.193207 3.464144 5.550704 1.077691 17 C 4.298023 5.425091 4.745458 4.585206 1.330208 18 H 5.045413 5.927859 5.269213 4.397832 2.207651 19 O 4.226597 5.469287 5.361279 4.684994 2.233711 20 O 3.219661 4.826717 3.979758 5.610194 1.391628 21 C 3.866261 5.419981 5.150528 5.605310 2.210022 22 H 4.887048 6.491550 6.030819 6.610092 2.759135 23 H 3.571990 5.123514 5.325781 5.617347 3.096390 16 17 18 19 20 16 H 0.000000 17 C 2.205929 0.000000 18 H 2.787552 1.078139 0.000000 19 O 3.295071 1.394078 2.115224 0.000000 20 O 2.112704 2.234219 3.296297 2.293322 0.000000 21 C 3.217478 2.210881 3.218300 1.426149 1.426153 22 H 3.676345 2.757401 3.673225 2.072092 2.072557 23 H 4.057691 3.098443 4.060228 2.069600 2.070410 21 22 23 21 C 0.000000 22 H 1.104761 0.000000 23 H 1.091598 1.814122 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): 1.8198192 0.6536329 0.6341379 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 597.0423879113 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.33D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000175 0.000141 0.000122 Rot= 1.000000 0.000052 -0.000075 0.000004 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.531032721 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.02D-01 1.65D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-02 4.34D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-04 2.72D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.70D-07 6.24D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-10 1.60D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.46D-14 4.24D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131741 0.000009344 0.000083509 2 6 0.000129163 0.000013093 0.000107051 3 6 0.000025127 -0.000000617 -0.000017788 4 6 0.000056628 -0.000027659 0.000009239 5 1 0.000011614 0.000005576 0.000014523 6 1 0.000000594 -0.000008644 0.000003387 7 6 0.000060067 0.000015314 0.000023132 8 1 0.000021397 0.000003997 0.000001661 9 1 -0.000000470 0.000007063 -0.000007298 10 6 0.000064329 0.000027401 0.000008004 11 1 0.000008290 0.000001717 0.000000585 12 1 0.000003682 0.000001745 -0.000004735 13 1 -0.000001527 -0.000011465 -0.000004246 14 1 0.000013660 0.000015030 0.000013814 15 6 -0.000133924 -0.000024115 -0.000034919 16 1 -0.000012835 0.000003400 -0.000002511 17 6 -0.000244729 0.000058162 -0.000143800 18 1 -0.000060468 0.000055191 0.000026492 19 8 -0.000238699 0.000019041 -0.000139269 20 8 0.000104140 -0.000110363 0.000021244 21 6 0.000003845 -0.000032046 0.000046685 22 1 0.000049881 -0.000004151 0.000036533 23 1 0.000008492 -0.000017014 -0.000041293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244729 RMS 0.000064784 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 = 0.000000029 at pt 6 Maximum DWI gradient std dev = 0.103682097 at pt 570 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 = 0.26312 NET REACTION COORDINATE UP TO THIS POINT = 17.12025 # 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 2.655039 -0.728872 -0.503874 2 6 0 2.034753 -1.413626 0.471004 3 6 0 1.786653 1.422416 0.266482 4 6 0 2.426263 0.710030 -0.675430 5 1 0 3.328090 -1.233131 -1.194051 6 1 0 2.803426 1.191858 -1.575188 7 6 0 1.047416 -0.734800 1.392761 8 1 0 0.035133 -0.888187 0.987314 9 1 0 1.050630 -1.216402 2.378399 10 6 0 1.326619 0.774216 1.552495 11 1 0 0.429365 1.276686 1.931691 12 1 0 2.109130 0.930398 2.314675 13 1 0 1.647766 2.495761 0.153013 14 1 0 2.184827 -2.486337 0.575870 15 6 0 -1.470122 0.674344 -1.258353 16 1 0 -0.962429 1.412659 -1.857180 17 6 0 -1.583544 -0.646575 -1.366992 18 1 0 -1.201450 -1.355536 -2.083803 19 8 0 -2.259370 -1.162687 -0.262400 20 8 0 -2.070797 1.115834 -0.083197 21 6 0 -2.847659 -0.006526 0.330093 22 1 0 -3.881360 0.107979 -0.042575 23 1 0 -2.824419 -0.094734 1.417875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343142 0.000000 3 C 2.444501 2.854211 0.000000 4 C 1.467040 2.444893 1.343054 0.000000 5 H 1.087943 2.116059 3.400164 2.204117 0.000000 6 H 2.204299 3.400927 2.116301 1.088106 2.510201 7 C 2.486304 1.511712 2.543336 2.875093 3.484451 8 H 3.018763 2.130996 2.987693 3.322125 3.964960 9 H 3.334564 2.155355 3.459087 3.863855 4.236686 10 C 2.872739 2.541206 1.511829 2.485355 3.947004 11 H 3.861070 3.456683 2.153228 3.332534 4.946923 12 H 3.315934 2.983137 2.131002 3.014940 4.298591 13 H 3.441563 3.941343 1.088225 2.116888 4.306124 14 H 2.115569 1.088223 3.941144 3.441047 2.451570 15 C 4.422127 4.431077 3.673052 3.939910 5.163859 16 H 4.416296 4.731958 3.473829 3.656974 5.084142 17 C 4.326353 4.130214 4.278690 4.289194 4.949556 18 H 4.214426 4.123520 4.708462 4.405721 4.617724 19 O 4.939426 4.363524 4.830401 5.062887 5.665038 20 O 5.090524 4.853952 3.885381 4.554006 5.991629 21 C 5.612216 5.083083 4.850028 5.416529 6.478229 22 H 6.605878 6.130207 5.826631 6.367816 7.422981 23 H 5.841209 5.123241 4.988932 5.709574 6.780227 6 7 8 9 10 6 H 0.000000 7 C 3.950227 0.000000 8 H 4.307720 1.101196 0.000000 9 H 4.950036 1.097012 1.753305 0.000000 10 C 3.483933 1.542918 2.179667 2.172750 0.000000 11 H 4.235748 2.172213 2.394565 2.607873 1.096052 12 H 3.959980 2.179461 3.061145 2.394417 1.103465 13 H 2.454056 3.511968 3.840280 4.369104 2.241741 14 H 4.305674 2.242520 2.710084 2.479567 3.510203 15 C 4.316412 3.918174 3.122550 4.811972 3.966435 16 H 3.782848 4.383283 3.792119 5.376290 4.156108 17 C 4.761164 3.813918 2.867271 4.614274 4.360172 18 H 4.773566 4.186789 3.343547 5.000247 4.914228 19 O 5.735782 3.722564 2.627143 4.234714 4.461474 20 O 5.098026 3.914914 3.097908 4.608914 3.786110 21 C 6.082843 4.102592 3.085410 4.566839 4.419097 22 H 6.943346 5.202240 4.170364 5.651515 5.487364 23 H 6.502798 3.924465 2.998665 4.146897 4.243149 11 12 13 14 15 11 H 0.000000 12 H 1.757328 0.000000 13 H 2.476760 2.708505 0.000000 14 H 4.368094 3.834483 5.028772 0.000000 15 C 3.761283 5.063906 3.876949 5.168456 0.000000 16 H 4.038703 5.203021 3.468011 5.570200 1.077708 17 C 4.316485 5.447693 4.756685 4.621694 1.330224 18 H 5.070734 5.960876 5.287141 4.451903 2.207706 19 O 4.241918 5.486904 5.368661 4.712286 2.233723 20 O 3.215036 4.822445 3.973374 5.614298 1.391659 21 C 3.866605 5.420900 5.147975 5.615673 2.210057 22 H 4.883231 6.489913 6.025860 6.626581 2.759158 23 H 3.568180 5.118111 5.320806 5.614383 3.096417 16 17 18 19 20 16 H 0.000000 17 C 2.206017 0.000000 18 H 2.787722 1.078165 0.000000 19 O 3.295116 1.394000 2.115159 0.000000 20 O 2.112723 2.234196 3.296340 2.293323 0.000000 21 C 3.217505 2.210825 3.218187 1.426127 1.426189 22 H 3.676293 2.757425 3.672929 2.072140 2.072573 23 H 4.057736 3.098352 4.060222 2.069572 2.070420 21 22 23 21 C 0.000000 22 H 1.104776 0.000000 23 H 1.091600 1.814147 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): 1.8190652 0.6501705 0.6313032 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 596.5222867743 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.34D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000122 0.000142 0.000090 Rot= 1.000000 0.000055 -0.000053 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=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.531069995 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638445. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-01 1.65D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-02 4.36D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-04 2.73D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.70D-07 6.22D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D-10 1.60D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.50D-14 4.26D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128071 0.000009642 0.000076936 2 6 0.000105713 0.000011072 0.000090846 3 6 0.000022546 -0.000003955 -0.000030006 4 6 0.000066719 -0.000020542 0.000017543 5 1 0.000009138 0.000007338 0.000016653 6 1 0.000004991 -0.000005289 0.000001879 7 6 0.000036475 0.000006881 0.000001623 8 1 0.000020255 0.000001675 0.000000564 9 1 -0.000001934 0.000006346 -0.000009605 10 6 0.000019566 0.000021856 -0.000014931 11 1 0.000000614 0.000001291 -0.000002691 12 1 0.000000514 0.000003384 -0.000001476 13 1 -0.000000475 -0.000010612 -0.000005639 14 1 0.000010389 0.000013607 0.000012165 15 6 -0.000112662 -0.000027111 -0.000018568 16 1 -0.000010768 0.000003335 -0.000001073 17 6 -0.000209676 0.000061440 -0.000113761 18 1 -0.000056279 0.000057653 0.000033606 19 8 -0.000209745 0.000026414 -0.000107524 20 8 0.000106015 -0.000109065 0.000015817 21 6 0.000008729 -0.000032333 0.000046020 22 1 0.000054923 -0.000006673 0.000036224 23 1 0.000006881 -0.000016356 -0.000044600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209745 RMS 0.000057030 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 = 0.000000033 at pt 41 Maximum DWI gradient std dev = 0.127871234 at pt 755 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 = 0.26303 NET REACTION COORDINATE UP TO THIS POINT = 17.38328 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001316 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -500.488669 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04240 -17.38328 2 -0.04236 -17.12025 3 -0.04232 -16.85712 4 -0.04227 -16.59389 5 -0.04220 -16.33058 6 -0.04213 -16.06728 7 -0.04204 -15.80402 8 -0.04194 -15.54079 9 -0.04182 -15.27755 10 -0.04168 -15.01426 11 -0.04154 -14.75090 12 -0.04138 -14.48750 13 -0.04122 -14.22407 14 -0.04106 -13.96065 15 -0.04090 -13.69723 16 -0.04076 -13.43385 17 -0.04063 -13.17059 18 -0.04053 -12.90762 19 -0.04044 -12.64522 20 -0.04036 -12.38305 21 -0.04028 -12.12034 22 -0.04020 -11.85714 23 -0.04011 -11.59374 24 -0.04002 -11.33027 25 -0.03991 -11.06680 26 -0.03980 -10.80332 27 -0.03968 -10.53984 28 -0.03954 -10.27637 29 -0.03939 -10.01290 30 -0.03923 -9.74942 31 -0.03905 -9.48594 32 -0.03885 -9.22246 33 -0.03863 -8.95898 34 -0.03839 -8.69549 35 -0.03812 -8.43202 36 -0.03781 -8.16854 37 -0.03748 -7.90507 38 -0.03711 -7.64159 39 -0.03669 -7.37811 40 -0.03623 -7.11461 41 -0.03571 -6.85111 42 -0.03515 -6.58761 43 -0.03452 -6.32410 44 -0.03384 -6.06059 45 -0.03308 -5.79709 46 -0.03226 -5.53359 47 -0.03135 -5.27009 48 -0.03036 -5.00658 49 -0.02929 -4.74308 50 -0.02811 -4.47957 51 -0.02684 -4.21606 52 -0.02546 -3.95255 53 -0.02397 -3.68904 54 -0.02238 -3.42553 55 -0.02066 -3.16202 56 -0.01884 -2.89851 57 -0.01692 -2.63501 58 -0.01490 -2.37150 59 -0.01281 -2.10800 60 -0.01067 -1.84450 61 -0.00853 -1.58101 62 -0.00643 -1.31751 63 -0.00446 -1.05401 64 -0.00271 -0.79051 65 -0.00130 -0.52702 66 -0.00035 -0.26355 67 0.00000 0.00000 68 -0.00039 0.26356 69 -0.00161 0.52704 70 -0.00371 0.79054 71 -0.00672 1.05405 72 -0.01057 1.31756 73 -0.01519 1.58107 74 -0.02047 1.84459 75 -0.02628 2.10810 76 -0.03251 2.37161 77 -0.03902 2.63511 78 -0.04570 2.89862 79 -0.05243 3.16213 80 -0.05907 3.42564 81 -0.06550 3.68914 82 -0.07158 3.95262 83 -0.07719 4.21609 84 -0.08217 4.47952 85 -0.08642 4.74286 86 -0.08986 5.00603 87 -0.09247 5.26894 88 -0.09431 5.53161 89 -0.09548 5.79419 90 -0.09606 6.05553 91 -0.09620 6.28678 -------------------------------------------------------------------------- Total number of points: 90 Total number of gradient calculations: 92 Total number of Hessian calculations: 91 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.655039 -0.728872 -0.503874 2 6 0 2.034753 -1.413626 0.471004 3 6 0 1.786653 1.422416 0.266482 4 6 0 2.426263 0.710030 -0.675430 5 1 0 3.328090 -1.233131 -1.194051 6 1 0 2.803426 1.191858 -1.575188 7 6 0 1.047416 -0.734800 1.392761 8 1 0 0.035133 -0.888187 0.987314 9 1 0 1.050630 -1.216402 2.378399 10 6 0 1.326619 0.774216 1.552495 11 1 0 0.429365 1.276686 1.931691 12 1 0 2.109130 0.930398 2.314675 13 1 0 1.647766 2.495761 0.153013 14 1 0 2.184827 -2.486337 0.575870 15 6 0 -1.470122 0.674344 -1.258353 16 1 0 -0.962429 1.412659 -1.857180 17 6 0 -1.583544 -0.646575 -1.366992 18 1 0 -1.201450 -1.355536 -2.083803 19 8 0 -2.259370 -1.162687 -0.262400 20 8 0 -2.070797 1.115834 -0.083197 21 6 0 -2.847659 -0.006526 0.330093 22 1 0 -3.881360 0.107979 -0.042575 23 1 0 -2.824419 -0.094734 1.417875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343142 0.000000 3 C 2.444501 2.854211 0.000000 4 C 1.467040 2.444893 1.343054 0.000000 5 H 1.087943 2.116059 3.400164 2.204117 0.000000 6 H 2.204299 3.400927 2.116301 1.088106 2.510201 7 C 2.486304 1.511712 2.543336 2.875093 3.484451 8 H 3.018763 2.130996 2.987693 3.322125 3.964960 9 H 3.334564 2.155355 3.459087 3.863855 4.236686 10 C 2.872739 2.541206 1.511829 2.485355 3.947004 11 H 3.861070 3.456683 2.153228 3.332534 4.946923 12 H 3.315934 2.983137 2.131002 3.014940 4.298591 13 H 3.441563 3.941343 1.088225 2.116888 4.306124 14 H 2.115569 1.088223 3.941144 3.441047 2.451570 15 C 4.422127 4.431077 3.673052 3.939910 5.163859 16 H 4.416296 4.731958 3.473829 3.656974 5.084142 17 C 4.326353 4.130214 4.278690 4.289194 4.949556 18 H 4.214426 4.123520 4.708462 4.405721 4.617724 19 O 4.939426 4.363524 4.830401 5.062887 5.665038 20 O 5.090524 4.853952 3.885381 4.554006 5.991629 21 C 5.612216 5.083083 4.850028 5.416529 6.478229 22 H 6.605878 6.130207 5.826631 6.367816 7.422981 23 H 5.841209 5.123241 4.988932 5.709574 6.780227 6 7 8 9 10 6 H 0.000000 7 C 3.950227 0.000000 8 H 4.307720 1.101196 0.000000 9 H 4.950036 1.097012 1.753305 0.000000 10 C 3.483933 1.542918 2.179667 2.172750 0.000000 11 H 4.235748 2.172213 2.394565 2.607873 1.096052 12 H 3.959980 2.179461 3.061145 2.394417 1.103465 13 H 2.454056 3.511968 3.840280 4.369104 2.241741 14 H 4.305674 2.242520 2.710084 2.479567 3.510203 15 C 4.316412 3.918174 3.122550 4.811972 3.966435 16 H 3.782848 4.383283 3.792119 5.376290 4.156108 17 C 4.761164 3.813918 2.867271 4.614274 4.360172 18 H 4.773566 4.186789 3.343547 5.000247 4.914228 19 O 5.735782 3.722564 2.627143 4.234714 4.461474 20 O 5.098026 3.914914 3.097908 4.608914 3.786110 21 C 6.082843 4.102592 3.085410 4.566839 4.419097 22 H 6.943346 5.202240 4.170364 5.651515 5.487364 23 H 6.502798 3.924465 2.998665 4.146897 4.243149 11 12 13 14 15 11 H 0.000000 12 H 1.757328 0.000000 13 H 2.476760 2.708505 0.000000 14 H 4.368094 3.834483 5.028772 0.000000 15 C 3.761283 5.063906 3.876949 5.168456 0.000000 16 H 4.038703 5.203021 3.468011 5.570200 1.077708 17 C 4.316485 5.447693 4.756685 4.621694 1.330224 18 H 5.070734 5.960876 5.287141 4.451903 2.207706 19 O 4.241918 5.486904 5.368661 4.712286 2.233723 20 O 3.215036 4.822445 3.973374 5.614298 1.391659 21 C 3.866605 5.420900 5.147975 5.615673 2.210057 22 H 4.883231 6.489913 6.025860 6.626581 2.759158 23 H 3.568180 5.118111 5.320806 5.614383 3.096417 16 17 18 19 20 16 H 0.000000 17 C 2.206017 0.000000 18 H 2.787722 1.078165 0.000000 19 O 3.295116 1.394000 2.115159 0.000000 20 O 2.112723 2.234196 3.296340 2.293323 0.000000 21 C 3.217505 2.210825 3.218187 1.426127 1.426189 22 H 3.676293 2.757425 3.672929 2.072140 2.072573 23 H 4.057736 3.098352 4.060222 2.069572 2.070420 21 22 23 21 C 0.000000 22 H 1.104776 0.000000 23 H 1.091600 1.814147 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): 1.8190652 0.6501705 0.6313032 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17876 -19.17818 -10.29344 -10.23394 -10.23275 Alpha occ. eigenvalues -- -10.17944 -10.17826 -10.17788 -10.17742 -10.17575 Alpha occ. eigenvalues -- -10.17493 -1.11083 -1.01396 -0.82505 -0.76837 Alpha occ. eigenvalues -- -0.73093 -0.73028 -0.65027 -0.61122 -0.60857 Alpha occ. eigenvalues -- -0.57912 -0.53901 -0.50912 -0.49619 -0.47581 Alpha occ. eigenvalues -- -0.45078 -0.44064 -0.43333 -0.41114 -0.40565 Alpha occ. eigenvalues -- -0.38850 -0.38009 -0.37370 -0.35928 -0.34938 Alpha occ. eigenvalues -- -0.33399 -0.32340 -0.30914 -0.29706 -0.20162 Alpha occ. eigenvalues -- -0.19814 Alpha virt. eigenvalues -- -0.01382 0.03715 0.08623 0.09842 0.11580 Alpha virt. eigenvalues -- 0.11726 0.13049 0.13757 0.14396 0.14739 Alpha virt. eigenvalues -- 0.15813 0.16861 0.17272 0.17773 0.18715 Alpha virt. eigenvalues -- 0.19749 0.20066 0.22945 0.24122 0.26379 Alpha virt. eigenvalues -- 0.27089 0.32285 0.34487 0.39007 0.41613 Alpha virt. eigenvalues -- 0.45933 0.49016 0.49361 0.50090 0.52362 Alpha virt. eigenvalues -- 0.53659 0.55311 0.55604 0.56543 0.58586 Alpha virt. eigenvalues -- 0.59391 0.60694 0.61093 0.63297 0.64061 Alpha virt. eigenvalues -- 0.65388 0.66548 0.66756 0.68944 0.70581 Alpha virt. eigenvalues -- 0.73710 0.74202 0.75932 0.78901 0.80752 Alpha virt. eigenvalues -- 0.83114 0.83685 0.84624 0.85772 0.85844 Alpha virt. eigenvalues -- 0.86776 0.88255 0.88452 0.90007 0.91040 Alpha virt. eigenvalues -- 0.92929 0.94471 0.95840 0.97781 1.01568 Alpha virt. eigenvalues -- 1.03046 1.03962 1.05708 1.05967 1.09091 Alpha virt. eigenvalues -- 1.10002 1.15481 1.16590 1.19750 1.22019 Alpha virt. eigenvalues -- 1.27299 1.31420 1.35994 1.38823 1.39284 Alpha virt. eigenvalues -- 1.40991 1.43483 1.47691 1.51379 1.52020 Alpha virt. eigenvalues -- 1.53987 1.57012 1.58639 1.60602 1.69001 Alpha virt. eigenvalues -- 1.72214 1.72831 1.74462 1.84321 1.85722 Alpha virt. eigenvalues -- 1.87772 1.89691 1.91336 1.94149 1.94387 Alpha virt. eigenvalues -- 1.95206 1.98115 2.00248 2.01368 2.04445 Alpha virt. eigenvalues -- 2.06354 2.09060 2.13902 2.17941 2.18972 Alpha virt. eigenvalues -- 2.19394 2.23726 2.24466 2.26882 2.28565 Alpha virt. eigenvalues -- 2.33725 2.37999 2.38960 2.40560 2.43012 Alpha virt. eigenvalues -- 2.50899 2.52172 2.54043 2.56680 2.59129 Alpha virt. eigenvalues -- 2.62240 2.68223 2.69217 2.70332 2.70464 Alpha virt. eigenvalues -- 2.74037 2.74605 2.87633 2.90533 2.95559 Alpha virt. eigenvalues -- 3.10479 3.18708 3.90767 4.03845 4.10502 Alpha virt. eigenvalues -- 4.15251 4.18510 4.21279 4.29670 4.34859 Alpha virt. eigenvalues -- 4.38166 4.41458 4.62055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832383 0.667150 -0.031655 0.431732 0.360948 -0.048594 2 C 0.667150 4.926258 -0.037577 -0.031772 -0.050404 0.005943 3 C -0.031655 -0.037577 4.924038 0.665165 0.005907 -0.051232 4 C 0.431732 -0.031772 0.665165 4.834793 -0.048744 0.360594 5 H 0.360948 -0.050404 0.005907 -0.048744 0.621211 -0.005295 6 H -0.048594 0.005943 -0.051232 0.360594 -0.005295 0.623596 7 C -0.034602 0.371807 -0.027447 -0.027154 0.006465 -0.000086 8 H -0.006650 -0.037617 0.000145 0.003052 -0.000169 0.000012 9 H 0.002959 -0.030328 0.003716 0.000753 -0.000154 0.000009 10 C -0.028398 -0.027552 0.372964 -0.033073 -0.000089 0.006540 11 H 0.000835 0.003493 -0.028723 0.002629 0.000009 -0.000154 12 H 0.003385 0.001233 -0.042162 -0.006646 0.000007 -0.000185 13 H 0.005206 0.000245 0.360835 -0.037529 -0.000167 -0.008213 14 H -0.036951 0.360534 0.000239 0.005256 -0.008259 -0.000167 15 C -0.000123 -0.000507 0.001823 0.000426 0.000000 -0.000015 16 H -0.000059 -0.000056 0.001758 0.001066 0.000000 0.000055 17 C 0.000324 0.000764 -0.000559 -0.000358 -0.000001 -0.000010 18 H 0.000182 0.000256 -0.000030 -0.000059 0.000001 -0.000001 19 O 0.000005 -0.000008 0.000002 -0.000002 0.000000 0.000000 20 O 0.000010 0.000019 -0.000221 -0.000071 0.000000 0.000000 21 C -0.000005 -0.000017 0.000008 0.000006 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000001 -0.000004 0.000006 0.000001 0.000000 0.000000 7 8 9 10 11 12 1 C -0.034602 -0.006650 0.002959 -0.028398 0.000835 0.003385 2 C 0.371807 -0.037617 -0.030328 -0.027552 0.003493 0.001233 3 C -0.027447 0.000145 0.003716 0.372964 -0.028723 -0.042162 4 C -0.027154 0.003052 0.000753 -0.033073 0.002629 -0.006646 5 H 0.006465 -0.000169 -0.000154 -0.000089 0.000009 0.000007 6 H -0.000086 0.000012 0.000009 0.006540 -0.000154 -0.000185 7 C 5.069835 0.345021 0.362529 0.366661 -0.032416 -0.036112 8 H 0.345021 0.581608 -0.037109 -0.032709 -0.006947 0.006172 9 H 0.362529 -0.037109 0.607298 -0.033356 0.000651 -0.008171 10 C 0.366661 -0.032709 -0.033356 5.035015 0.363160 0.359351 11 H -0.032416 -0.006947 0.000651 0.363160 0.590981 -0.037679 12 H -0.036112 0.006172 -0.008171 0.359351 -0.037679 0.613419 13 H 0.003841 -0.000010 -0.000139 -0.051215 -0.003870 0.002267 14 H -0.051561 0.002256 -0.004056 0.003947 -0.000138 -0.000018 15 C 0.001630 -0.001507 0.000025 -0.000511 -0.000398 0.000016 16 H 0.000012 0.000103 0.000000 -0.000074 -0.000034 0.000004 17 C 0.002082 -0.006589 0.000053 -0.000195 -0.000071 -0.000008 18 H -0.000036 -0.000191 0.000001 0.000003 -0.000001 0.000000 19 O -0.004471 0.016385 0.000002 0.000054 0.000028 0.000000 20 O -0.001110 0.002625 -0.000001 -0.000070 0.002661 0.000012 21 C 0.000284 0.000664 -0.000021 0.000047 0.000089 0.000000 22 H -0.000044 0.000362 0.000000 0.000002 0.000015 0.000000 23 H 0.000865 -0.001938 0.000001 -0.000022 -0.000092 0.000000 13 14 15 16 17 18 1 C 0.005206 -0.036951 -0.000123 -0.000059 0.000324 0.000182 2 C 0.000245 0.360534 -0.000507 -0.000056 0.000764 0.000256 3 C 0.360835 0.000239 0.001823 0.001758 -0.000559 -0.000030 4 C -0.037529 0.005256 0.000426 0.001066 -0.000358 -0.000059 5 H -0.000167 -0.008259 0.000000 0.000000 -0.000001 0.000001 6 H -0.008213 -0.000167 -0.000015 0.000055 -0.000010 -0.000001 7 C 0.003841 -0.051561 0.001630 0.000012 0.002082 -0.000036 8 H -0.000010 0.002256 -0.001507 0.000103 -0.006589 -0.000191 9 H -0.000139 -0.004056 0.000025 0.000000 0.000053 0.000001 10 C -0.051215 0.003947 -0.000511 -0.000074 -0.000195 0.000003 11 H -0.003870 -0.000138 -0.000398 -0.000034 -0.000071 -0.000001 12 H 0.002267 -0.000018 0.000016 0.000004 -0.000008 0.000000 13 H 0.605578 0.000012 -0.000055 0.000120 0.000002 0.000000 14 H 0.000012 0.605391 -0.000003 0.000000 -0.000017 0.000001 15 C -0.000055 -0.000003 4.821981 0.371551 0.621898 -0.041131 16 H 0.000120 0.000000 0.371551 0.524748 -0.041437 0.000804 17 C 0.000002 -0.000017 0.621898 -0.041437 4.850494 0.373360 18 H 0.000000 0.000001 -0.041131 0.000804 0.373360 0.525194 19 O 0.000000 0.000001 -0.046845 0.002611 0.235447 -0.034465 20 O -0.000028 0.000000 0.245591 -0.034750 -0.047112 0.002649 21 C 0.000000 0.000001 -0.059574 0.006356 -0.057957 0.006224 22 H 0.000000 0.000000 0.009347 0.000034 0.005915 -0.000060 23 H 0.000000 0.000000 0.004333 -0.000199 0.005707 -0.000186 19 20 21 22 23 1 C 0.000005 0.000010 -0.000005 0.000000 -0.000001 2 C -0.000008 0.000019 -0.000017 0.000000 -0.000004 3 C 0.000002 -0.000221 0.000008 0.000000 0.000006 4 C -0.000002 -0.000071 0.000006 0.000000 0.000001 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C -0.004471 -0.001110 0.000284 -0.000044 0.000865 8 H 0.016385 0.002625 0.000664 0.000362 -0.001938 9 H 0.000002 -0.000001 -0.000021 0.000000 0.000001 10 C 0.000054 -0.000070 0.000047 0.000002 -0.000022 11 H 0.000028 0.002661 0.000089 0.000015 -0.000092 12 H 0.000000 0.000012 0.000000 0.000000 0.000000 13 H 0.000000 -0.000028 0.000000 0.000000 0.000000 14 H 0.000001 0.000000 0.000001 0.000000 0.000000 15 C -0.046845 0.245591 -0.059574 0.009347 0.004333 16 H 0.002611 -0.034750 0.006356 0.000034 -0.000199 17 C 0.235447 -0.047112 -0.057957 0.005915 0.005707 18 H -0.034465 0.002649 0.006224 -0.000060 -0.000186 19 O 8.177390 -0.044379 0.255179 -0.053499 -0.031316 20 O -0.044379 8.175229 0.258986 -0.055405 -0.031166 21 C 0.255179 0.258986 4.667807 0.352510 0.373920 22 H -0.053499 -0.055405 0.352510 0.667166 -0.061443 23 H -0.031316 -0.031166 0.373920 -0.061443 0.580288 Mulliken charges: 1 1 C -0.118080 2 C -0.121861 3 C -0.117000 4 C -0.120067 5 H 0.118733 6 H 0.117203 7 C -0.315995 8 H 0.173029 9 H 0.135337 10 C -0.300482 11 H 0.145973 12 H 0.145115 13 H 0.123120 14 H 0.123532 15 C 0.072049 16 H 0.167388 17 C 0.058269 18 H 0.167484 19 O -0.472119 20 O -0.473467 21 C 0.195493 22 H 0.135100 23 H 0.161246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000653 2 C 0.001671 3 C 0.006120 4 C -0.002864 7 C -0.007628 10 C -0.009393 15 C 0.239437 17 C 0.225752 19 O -0.472119 20 O -0.473467 21 C 0.491838 APT charges: 1 1 C -0.435884 2 C -0.695832 3 C -0.606217 4 C -0.454339 5 H 0.633972 6 H 0.547517 7 C -0.717317 8 H 0.172977 9 H 0.521660 10 C -0.916028 11 H 0.311506 12 H 0.579477 13 H 0.476614 14 H 0.562896 15 C -0.368749 16 H 0.428397 17 C -0.289363 18 H 0.487513 19 O -0.284185 20 O -0.314750 21 C -0.667923 22 H 0.631271 23 H 0.396788 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.198088 2 C -0.132936 3 C -0.129603 4 C 0.093177 7 C -0.022680 10 C -0.025045 15 C 0.059648 17 C 0.198150 19 O -0.284185 20 O -0.314750 21 C 0.360137 Electronic spatial extent (au): = 1996.0203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4567 Y= 0.0868 Z= -0.4800 Tot= 0.6682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.6174 YY= -65.4896 ZZ= -59.9065 XY= -0.6713 XZ= -2.7767 YZ= -0.4723 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9462 YY= -1.8184 ZZ= 3.7646 XY= -0.6713 XZ= -2.7767 YZ= -0.4723 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.1789 YYY= 0.2648 ZZZ= -8.0640 XYY= 2.9050 XXY= -1.3788 XXZ= -0.3446 XZZ= -9.2013 YZZ= -0.8114 YYZ= -5.6295 XYZ= -0.3484 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1697.6744 YYYY= -451.4916 ZZZZ= -452.1840 XXXY= -14.5262 XXXZ= -149.1317 YYYX= -5.1617 YYYZ= -2.6601 ZZZX= -98.5613 ZZZY= 1.3805 XXYY= -380.8484 XXZZ= -350.4459 YYZZ= -143.6673 XXYZ= 1.0697 YYXZ= -28.5972 ZZXY= 3.7225 N-N= 5.965222867743D+02 E-N=-2.358028320449D+03 KE= 4.958587681994D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.121 -1.839 172.232 -32.723 -0.676 135.345 This type of calculation cannot be archived. IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 2 days 5 hours 21 minutes 58.4 seconds. File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 7 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 14 20:39:41 2017.