Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043945/Gau-14769.inp" -scrdir="/home/scan-user-1/run/10043945/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14770. 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 20-Feb-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1253413.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=50,calcall) pm6 geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=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=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.0811 0.77189 -0.57355 C 0.98986 1.35664 0.29114 C 0.99141 -1.35678 0.29091 C 2.08075 -0.77068 -0.57522 H 2.02 1.15881 -1.60751 H 3.05424 1.13678 -0.18003 H 2.01657 -1.15526 -1.6099 H 3.05483 -1.13696 -0.18541 C -0.62248 0.69953 -0.95587 H -0.29511 1.41398 -1.6868 C -0.62277 -0.69998 -0.95583 H -0.29516 -1.41484 -1.68619 H 0.83763 -2.43026 0.18892 H 0.83487 2.42994 0.1891 C 0.60102 -0.70433 1.4525 H 0.13989 -1.25011 2.27038 C 0.59999 0.70359 1.45264 H 0.13784 1.24861 2.27042 O -1.74956 -1.16429 -0.24401 O -1.74946 1.16419 -0.24434 C -2.40356 0.00009 0.32871 H -2.23583 0.0002 1.41369 H -3.44953 0.00008 -0.00246 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 = 50 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 2.081100 0.771893 -0.573552 2 6 0 0.989855 1.356642 0.291136 3 6 0 0.991411 -1.356783 0.290912 4 6 0 2.080750 -0.770680 -0.575220 5 1 0 2.019995 1.158807 -1.607508 6 1 0 3.054240 1.136782 -0.180029 7 1 0 2.016566 -1.155258 -1.609901 8 1 0 3.054830 -1.136957 -0.185405 9 6 0 -0.622484 0.699532 -0.955872 10 1 0 -0.295108 1.413984 -1.686796 11 6 0 -0.622772 -0.699980 -0.955825 12 1 0 -0.295156 -1.414841 -1.686194 13 1 0 0.837632 -2.430261 0.188922 14 1 0 0.834872 2.429944 0.189095 15 6 0 0.601019 -0.704329 1.452498 16 1 0 0.139892 -1.250108 2.270382 17 6 0 0.599994 0.703591 1.452639 18 1 0 0.137842 1.248612 2.270422 19 8 0 -1.749556 -1.164289 -0.244008 20 8 0 -1.749458 1.164187 -0.244341 21 6 0 -2.403562 0.000088 0.328713 22 1 0 -2.235832 0.000196 1.413687 23 1 0 -3.449525 0.000078 -0.002464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510110 0.000000 3 C 2.542829 2.713425 0.000000 4 C 1.542574 2.542857 1.510086 0.000000 5 H 1.105668 2.169142 3.315144 2.189116 0.000000 6 H 1.111308 2.128854 3.270308 2.177675 1.762908 7 H 2.189085 3.313264 2.169019 1.105705 2.314069 8 H 2.177732 3.272499 2.129061 1.111281 2.892022 9 C 2.731441 2.141602 2.896128 3.100628 2.760119 10 H 2.701473 2.359371 3.639177 3.413658 2.330473 11 C 3.102171 2.895716 2.142739 2.731097 3.296058 12 H 3.415607 3.638984 2.359571 2.700766 3.462626 13 H 3.518717 3.791339 1.089222 2.209856 4.184083 14 H 2.209943 1.089224 3.791329 3.518577 2.499618 15 C 2.911142 2.397406 1.388303 2.511105 3.853363 16 H 3.993086 3.381567 2.157491 3.477676 4.937174 17 C 2.510735 1.388365 2.397490 2.911756 3.404133 18 H 3.477312 2.157584 3.381586 3.993759 4.311485 19 O 4.304803 3.761096 2.799302 3.864696 4.633079 20 O 3.864641 2.797787 3.762200 4.303915 4.008370 21 C 4.639176 3.654713 3.656278 4.638990 4.965827 22 H 4.814617 3.674932 3.676563 4.814860 5.346219 23 H 5.613346 4.651297 4.652854 5.613026 5.816740 6 7 8 9 10 6 H 0.000000 7 H 2.893916 0.000000 8 H 2.273745 1.762815 0.000000 9 C 3.783044 3.291289 4.181979 0.000000 10 H 3.683113 3.456986 4.470297 1.073250 0.000000 11 C 4.182819 2.757027 3.782757 1.399512 2.260647 12 H 4.471886 2.327501 3.681303 2.260771 2.828825 13 H 4.215836 2.500256 2.593978 3.638419 4.424888 14 H 2.595017 4.181682 4.217967 2.535579 2.414124 15 C 3.474641 3.403733 2.981792 3.044344 3.891717 16 H 4.493905 4.311322 3.813208 3.845911 4.790185 17 C 2.979359 3.852421 3.478078 2.700999 3.340946 18 H 3.810852 4.936102 4.497871 3.359845 3.984265 19 O 5.326864 4.006173 4.804821 2.291478 3.293106 20 O 4.804207 4.628986 5.327281 1.411471 2.063543 21 C 5.598080 4.962921 5.599217 2.304695 3.241444 22 H 5.640622 5.344160 5.642811 2.950724 3.921505 23 H 6.604740 5.813502 6.605524 3.064373 3.845315 11 12 13 14 15 11 C 0.000000 12 H 1.073218 0.000000 13 H 2.537144 2.414611 0.000000 14 H 3.637581 4.424482 4.860206 0.000000 15 C 2.701426 3.340560 2.152081 3.387409 0.000000 16 H 3.360463 3.983829 2.492404 4.284569 1.086024 17 C 3.043989 3.891185 3.387400 2.152210 1.407920 18 H 3.845025 4.789184 4.284443 2.492653 2.167374 19 O 1.411350 2.063482 2.912671 4.448073 2.935115 20 O 2.291451 3.293223 4.449810 2.910115 3.448965 21 C 2.304636 3.241489 4.053576 4.051068 3.284296 22 H 2.950728 3.921456 4.105283 4.102746 2.923283 23 H 3.064231 3.845385 4.931824 4.929199 4.361194 16 17 18 19 20 16 H 0.000000 17 C 2.167334 0.000000 18 H 2.498721 1.086002 0.000000 19 O 3.146353 3.447894 3.963171 0.000000 20 O 3.965135 2.934589 3.145324 2.328476 0.000000 21 C 3.435437 3.283211 3.433334 1.453103 1.453055 22 H 2.818023 2.922018 2.815469 2.083373 2.083385 23 H 4.428624 4.360144 4.426517 2.074606 2.074580 21 22 23 21 C 0.000000 22 H 1.097862 0.000000 23 H 1.097140 1.865083 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9531745 1.0813921 0.9942871 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1382959258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615361927100E-02 A.U. after 18 cycles NFock= 17 Conv=0.52D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.08D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.43D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.14D-06 Max=8.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.86D-07 Max=6.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.19D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.16557 -1.08677 -1.05744 -0.96428 -0.95366 Alpha occ. eigenvalues -- -0.94493 -0.86780 -0.80107 -0.78772 -0.76551 Alpha occ. eigenvalues -- -0.65827 -0.63427 -0.62155 -0.60249 -0.58369 Alpha occ. eigenvalues -- -0.56781 -0.55258 -0.52882 -0.50294 -0.49927 Alpha occ. eigenvalues -- -0.49384 -0.48627 -0.46378 -0.46172 -0.44395 Alpha occ. eigenvalues -- -0.42940 -0.42393 -0.38884 -0.30845 -0.29893 Alpha virt. eigenvalues -- 0.01631 0.01788 0.06114 0.08346 0.08932 Alpha virt. eigenvalues -- 0.11347 0.14396 0.14881 0.16241 0.16808 Alpha virt. eigenvalues -- 0.17374 0.18488 0.18558 0.18862 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21913 0.22708 0.23003 0.23602 0.23952 Alpha virt. eigenvalues -- 0.24106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.264610 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096492 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096843 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264490 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.870726 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857795 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870741 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857846 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993881 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.825328 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.993882 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825314 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867944 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867935 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.174344 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856707 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.174698 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856679 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425743 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425894 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786570 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.873687 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871854 Mulliken charges: 1 1 C -0.264610 2 C -0.096492 3 C -0.096843 4 C -0.264490 5 H 0.129274 6 H 0.142205 7 H 0.129259 8 H 0.142154 9 C 0.006119 10 H 0.174672 11 C 0.006118 12 H 0.174686 13 H 0.132056 14 H 0.132065 15 C -0.174344 16 H 0.143293 17 C -0.174698 18 H 0.143321 19 O -0.425743 20 O -0.425894 21 C 0.213430 22 H 0.126313 23 H 0.128146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006869 2 C 0.035574 3 C 0.035214 4 C 0.006923 9 C 0.180791 11 C 0.180804 15 C -0.031052 17 C -0.031376 19 O -0.425743 20 O -0.425894 21 C 0.467890 APT charges: 1 1 C -0.264610 2 C -0.096492 3 C -0.096843 4 C -0.264490 5 H 0.129274 6 H 0.142205 7 H 0.129259 8 H 0.142154 9 C 0.006119 10 H 0.174672 11 C 0.006118 12 H 0.174686 13 H 0.132056 14 H 0.132065 15 C -0.174344 16 H 0.143293 17 C -0.174698 18 H 0.143321 19 O -0.425743 20 O -0.425894 21 C 0.213430 22 H 0.126313 23 H 0.128146 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006869 2 C 0.035574 3 C 0.035214 4 C 0.006923 9 C 0.180791 11 C 0.180804 15 C -0.031052 17 C -0.031376 19 O -0.425743 20 O -0.425894 21 C 0.467890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1545 Y= -0.0002 Z= -0.8185 Tot= 1.4152 N-N= 3.821382959258D+02 E-N=-6.880689845050D+02 KE=-3.752882228357D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.129 -0.008 83.084 0.863 0.015 68.598 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001371 -0.000004939 0.000006697 2 6 -0.000002156 -0.000001158 -0.000001913 3 6 0.000001115 -0.000001640 0.000000706 4 6 0.000006813 0.000004190 0.000007257 5 1 -0.000008940 -0.000004418 -0.000000487 6 1 0.000004019 0.000003263 -0.000011106 7 1 0.000002528 -0.000000572 0.000001090 8 1 -0.000000709 0.000002725 0.000004760 9 6 0.000001249 -0.000161022 -0.000013151 10 1 -0.000002037 -0.000005646 0.000006362 11 6 0.000007077 0.000162632 -0.000026203 12 1 -0.000008241 0.000001900 0.000003673 13 1 -0.000002715 0.000004319 -0.000009335 14 1 0.000005658 0.000002220 0.000004652 15 6 -0.000003321 -0.000038007 -0.000002101 16 1 -0.000002899 -0.000003128 0.000001044 17 6 -0.000000120 0.000035211 -0.000004739 18 1 -0.000001103 0.000002955 0.000001961 19 8 0.000011756 0.000000692 0.000030276 20 8 0.000004887 0.000000332 0.000017370 21 6 -0.000009985 -0.000000132 -0.000013969 22 1 -0.000005604 -0.000000332 0.000001364 23 1 0.000001358 0.000000556 -0.000004210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162632 RMS 0.000029141 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 0.2580 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 2.118228 0.771788 -0.577667 2 6 0 1.040112 1.360580 0.299755 3 6 0 1.041660 -1.360694 0.299506 4 6 0 2.117873 -0.770564 -0.579332 5 1 0 2.054012 1.159215 -1.610936 6 1 0 3.093668 1.135930 -0.187311 7 1 0 2.050573 -1.155659 -1.613315 8 1 0 3.094236 -1.136094 -0.192682 9 6 0 -0.597378 0.692497 -0.971458 10 1 0 -0.242604 1.420778 -1.675137 11 6 0 -0.597650 -0.692943 -0.971395 12 1 0 -0.242665 -1.421613 -1.674525 13 1 0 0.877028 -2.431329 0.184860 14 1 0 0.874236 2.431012 0.185011 15 6 0 0.640252 -0.709946 1.445287 16 1 0 0.167085 -1.247554 2.261932 17 6 0 0.639219 0.709222 1.445429 18 1 0 0.165009 1.246050 2.261957 19 8 0 -1.711783 -1.164694 -0.247441 20 8 0 -1.711679 1.164604 -0.247776 21 6 0 -2.366571 0.000093 0.325063 22 1 0 -2.198150 0.000204 1.409908 23 1 0 -3.412521 0.000086 -0.005957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509596 0.000000 3 C 2.544781 2.721274 0.000000 4 C 1.542352 2.544825 1.509584 0.000000 5 H 1.105382 2.172391 3.320329 2.189139 0.000000 6 H 1.111962 2.122450 3.268158 2.177286 1.762990 7 H 2.189108 3.318483 2.172287 1.105418 2.314878 8 H 2.177342 3.270367 2.122678 1.111933 2.891704 9 C 2.745155 2.178002 2.918457 3.109163 2.767062 10 H 2.683125 2.355671 3.644878 3.402149 2.312355 11 C 3.110699 2.918054 2.179086 2.744777 3.297091 12 H 3.404103 3.644708 2.355844 2.682433 3.455349 13 H 3.518804 3.797153 1.089269 2.209486 4.183561 14 H 2.209575 1.089268 3.797127 3.518656 2.496952 15 C 2.910721 2.399835 1.377467 2.507214 3.851361 16 H 3.993498 3.378561 2.151464 3.479350 4.934789 17 C 2.506851 1.377516 2.399927 2.911330 3.397868 18 H 3.479002 2.151547 3.378586 3.994162 4.309893 19 O 4.304417 3.774833 2.814075 3.864163 4.630431 20 O 3.864107 2.812571 3.775914 4.303519 4.004831 21 C 4.639382 3.668386 3.669937 4.639190 4.963186 22 H 4.814241 3.683667 3.685296 4.814479 5.343191 23 H 5.613516 4.665870 4.667414 5.613191 5.813994 6 7 8 9 10 6 H 0.000000 7 H 2.893599 0.000000 8 H 2.272031 1.762899 0.000000 9 C 3.799387 3.292310 4.192643 0.000000 10 H 3.664079 3.449712 4.457552 1.073043 0.000000 11 C 4.193494 2.763919 3.799052 1.385439 2.255909 12 H 4.459142 2.309419 3.662279 2.256011 2.842391 13 H 4.216319 2.497594 2.595415 3.642696 4.421752 14 H 2.596487 4.181143 4.218447 2.554506 2.393335 15 C 3.477339 3.397457 2.981037 3.056016 3.880266 16 H 4.499409 4.309700 3.821749 3.847468 4.773714 17 C 2.978631 3.850405 3.480763 2.714921 3.319918 18 H 3.819435 4.933689 4.503358 3.367881 3.961992 19 O 5.328119 4.002626 4.806416 2.283694 3.298707 20 O 4.805814 4.626322 5.328515 1.410059 2.064259 21 C 5.600613 4.960266 5.601731 2.300094 3.245055 22 H 5.643078 5.341118 5.645247 2.951718 3.919144 23 H 6.607082 5.810743 6.607848 3.055593 3.853946 11 12 13 14 15 11 C 0.000000 12 H 1.073018 0.000000 13 H 2.556088 2.393857 0.000000 14 H 3.641814 4.421319 4.862342 0.000000 15 C 2.715335 3.319524 2.146602 3.392442 0.000000 16 H 3.368503 3.961551 2.493907 4.283165 1.086194 17 C 3.055642 3.879728 3.392440 2.146729 1.419169 18 H 3.846544 4.772684 4.283039 2.494161 2.172263 19 O 1.409948 2.064192 2.914308 4.450125 2.933291 20 O 2.283674 3.298808 4.451889 2.911709 3.451374 21 C 2.300040 3.245086 4.056157 4.053617 3.286342 22 H 2.951721 3.919083 4.107288 4.104723 2.926105 23 H 3.055464 3.854003 4.934412 4.931749 4.362937 16 17 18 19 20 16 H 0.000000 17 C 2.172224 0.000000 18 H 2.493605 1.086175 0.000000 19 O 3.135915 3.450302 3.953620 0.000000 20 O 3.955616 2.932753 3.134861 2.329298 0.000000 21 C 3.424543 3.285248 3.422406 1.453698 1.453656 22 H 2.806632 2.924830 2.804040 2.083349 2.083362 23 H 4.417409 4.361879 4.415267 2.075460 2.075437 21 22 23 21 C 0.000000 22 H 1.097840 0.000000 23 H 1.097080 1.865306 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9489384 1.0783441 0.9917439 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9735218647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.071595 0.000012 -0.007531 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.711313350837E-02 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.40D-05 Max=5.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.90D-06 Max=9.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.38D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.03D-07 Max=6.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.73D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326864 -0.000042631 0.000162969 2 6 0.008157196 0.003133839 0.007032207 3 6 0.008155195 -0.003126000 0.007017801 4 6 -0.000325579 0.000040914 0.000165606 5 1 -0.000272397 0.000021485 0.000063419 6 1 0.000125859 -0.000064319 -0.000244289 7 1 -0.000261648 -0.000026894 0.000066001 8 1 0.000119682 0.000070198 -0.000228134 9 6 -0.007923264 -0.002701784 -0.007710294 10 1 0.000597721 0.000098753 0.000973428 11 6 -0.007905572 0.002696616 -0.007711333 12 1 0.000590592 -0.000102039 0.000970495 13 1 0.000198844 -0.000066671 0.000075170 14 1 0.000205499 0.000072304 0.000088134 15 6 0.000544809 -0.002580500 -0.000939004 16 1 -0.000529722 0.000155684 -0.000254146 17 6 0.000543435 0.002577986 -0.000941630 18 1 -0.000529259 -0.000156953 -0.000254274 19 8 -0.000221774 -0.000324337 0.000645542 20 8 -0.000222403 0.000324873 0.000630201 21 6 -0.000655503 -0.000000983 0.000342764 22 1 -0.000021317 -0.000000198 0.000021241 23 1 -0.000043530 0.000000656 0.000028125 ------------------------------------------------------------------- Cartesian Forces: Max 0.008157196 RMS 0.002775343 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 = 0.000019594 at pt 19 Maximum DWI gradient std dev = 0.030126400 at pt 22 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 0.25781 # 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 2.117851 0.771735 -0.577389 2 6 0 1.053369 1.365410 0.311812 3 6 0 1.054892 -1.365502 0.311518 4 6 0 2.117518 -0.770510 -0.579013 5 1 0 2.048627 1.159413 -1.610050 6 1 0 3.096536 1.134740 -0.192478 7 1 0 2.045449 -1.155972 -1.612335 8 1 0 3.097039 -1.134784 -0.197514 9 6 0 -0.610573 0.687316 -0.983908 10 1 0 -0.230150 1.426592 -1.660752 11 6 0 -0.610823 -0.687773 -0.983846 12 1 0 -0.230325 -1.427434 -1.660194 13 1 0 0.881617 -2.433494 0.186912 14 1 0 0.878954 2.433223 0.187249 15 6 0 0.641302 -0.714491 1.443330 16 1 0 0.156624 -1.245143 2.257804 17 6 0 0.640271 0.713753 1.443473 18 1 0 0.154564 1.243605 2.257834 19 8 0 -1.712159 -1.165117 -0.246630 20 8 0 -1.712058 1.165029 -0.246990 21 6 0 -2.367634 0.000092 0.325606 22 1 0 -2.198626 0.000209 1.410327 23 1 0 -3.413532 0.000093 -0.005408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508724 0.000000 3 C 2.547120 2.730913 0.000000 4 C 1.542246 2.547182 1.508720 0.000000 5 H 1.105204 2.174058 3.324926 2.189152 0.000000 6 H 1.112544 2.117085 3.267038 2.176663 1.763017 7 H 2.189157 3.323241 2.174009 1.105228 2.315388 8 H 2.176678 3.269093 2.117241 1.112519 2.890980 9 C 2.759833 2.215266 2.943801 3.119563 2.772413 10 H 2.667512 2.354182 3.651982 3.392486 2.294947 11 C 3.121062 2.943437 2.216278 2.759453 3.298015 12 H 3.394517 3.651939 2.354414 2.666997 3.447886 13 H 3.519365 3.804835 1.089108 2.208984 4.183296 14 H 2.209090 1.089110 3.804828 3.519247 2.494196 15 C 2.910733 2.403356 1.369624 2.504440 3.849053 16 H 3.994061 3.377280 2.146952 3.481079 4.931720 17 C 2.504094 1.369659 2.403442 2.911313 3.392062 18 H 3.480753 2.147018 3.377303 3.994689 4.307562 19 O 4.304622 3.789930 2.829885 3.864274 4.626647 20 O 3.864201 2.828427 3.790980 4.303743 4.000090 21 C 4.640087 3.683415 3.684932 4.639908 4.959249 22 H 4.814378 3.694047 3.695663 4.814621 5.339062 23 H 5.614160 4.681659 4.683173 5.613855 5.809827 6 7 8 9 10 6 H 0.000000 7 H 2.892773 0.000000 8 H 2.269529 1.762954 0.000000 9 C 3.816963 3.293491 4.205336 0.000000 10 H 3.647992 3.442431 4.446560 1.072086 0.000000 11 C 4.206224 2.769475 3.816592 1.375089 2.252477 12 H 4.448251 2.292408 3.646427 2.252581 2.854026 13 H 4.216883 2.494766 2.596638 3.651973 4.421555 14 H 2.597676 4.181092 4.218841 2.576527 2.378766 15 C 3.481910 3.391699 2.983230 3.069810 3.870270 16 H 4.506751 4.307387 3.832337 3.851192 4.758449 17 C 2.981075 3.848163 3.485059 2.730840 3.301815 18 H 3.830285 4.930681 4.510391 3.376948 3.941675 19 O 5.330649 3.998106 4.809544 2.277845 3.303490 20 O 4.808999 4.622778 5.330948 1.408733 2.064750 21 C 5.604729 4.956551 5.605733 2.296599 3.247977 22 H 5.647555 5.337172 5.649551 2.954046 3.916758 23 H 6.610856 5.806822 6.611535 3.047346 3.861215 11 12 13 14 15 11 C 0.000000 12 H 1.072066 0.000000 13 H 2.577905 2.379154 0.000000 14 H 3.651234 4.421337 4.866718 0.000000 15 C 2.731247 3.301497 2.142734 3.397399 0.000000 16 H 3.377563 3.941278 2.495273 4.282445 1.086219 17 C 3.069427 3.869802 3.397404 2.142813 1.428244 18 H 3.850262 4.757471 4.282334 2.495446 2.175884 19 O 1.408647 2.064656 2.919659 4.455353 2.932201 20 O 2.277839 3.303565 4.456993 2.917229 3.453705 21 C 2.296564 3.247971 4.061921 4.059508 3.288408 22 H 2.954065 3.916691 4.111879 4.109377 2.928664 23 H 3.047241 3.861212 4.940409 4.937882 4.364762 16 17 18 19 20 16 H 0.000000 17 C 2.175849 0.000000 18 H 2.488748 1.086203 0.000000 19 O 3.125851 3.452611 3.944482 0.000000 20 O 3.946504 2.931683 3.124835 2.330146 0.000000 21 C 3.414071 3.287313 3.411937 1.454240 1.454209 22 H 2.795768 2.927384 2.793171 2.083301 2.083327 23 H 4.406672 4.363701 4.404532 2.076193 2.076163 21 22 23 21 C 0.000000 22 H 1.097809 0.000000 23 H 1.097030 1.865557 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9430652 1.0746322 0.9887009 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7301157949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000078 0.000000 0.000196 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.943953521437E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.20D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.33D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.68D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220660 -0.000012656 0.000385824 2 6 0.012867597 0.004915837 0.010938291 3 6 0.012845551 -0.004897445 0.010900823 4 6 -0.000211824 0.000014089 0.000412107 5 1 -0.000466374 0.000022391 0.000097434 6 1 0.000252262 -0.000117291 -0.000456237 7 1 -0.000459810 -0.000026076 0.000101413 8 1 0.000250574 0.000120385 -0.000447256 9 6 -0.012495146 -0.003631841 -0.012156658 10 1 0.000832063 0.000273635 0.001219809 11 6 -0.012479013 0.003622123 -0.012141118 12 1 0.000829858 -0.000273596 0.001217103 13 1 0.000467445 -0.000196993 0.000239250 14 1 0.000467993 0.000198130 0.000240984 15 6 0.000810791 -0.003506635 -0.001260600 16 1 -0.000812799 0.000216728 -0.000355710 17 6 0.000809492 0.003499162 -0.001257034 18 1 -0.000813751 -0.000219027 -0.000356318 19 8 -0.000639565 -0.000534094 0.001012040 20 8 -0.000635278 0.000533659 0.000998908 21 6 -0.001078730 -0.000001056 0.000580095 22 1 -0.000036506 0.000000479 0.000033136 23 1 -0.000084169 0.000000092 0.000053715 ------------------------------------------------------------------- Cartesian Forces: Max 0.012867597 RMS 0.004328421 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 = 0.000015947 at pt 45 Maximum DWI gradient std dev = 0.018857685 at pt 24 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.51559 # 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 2.117795 0.771739 -0.576900 2 6 0 1.067041 1.370564 0.323498 3 6 0 1.068542 -1.370636 0.323165 4 6 0 2.117469 -0.770512 -0.578499 5 1 0 2.042439 1.159582 -1.608949 6 1 0 3.100251 1.133250 -0.198763 7 1 0 2.039325 -1.156178 -1.611182 8 1 0 3.100725 -1.133258 -0.203708 9 6 0 -0.623946 0.683357 -0.996804 10 1 0 -0.219822 1.431772 -1.648119 11 6 0 -0.624178 -0.683825 -0.996725 12 1 0 -0.220026 -1.432605 -1.647580 13 1 0 0.888575 -2.436436 0.190748 14 1 0 0.885912 2.436169 0.191100 15 6 0 0.642184 -0.718153 1.441993 16 1 0 0.146388 -1.242741 2.253786 17 6 0 0.641152 0.717408 1.442140 18 1 0 0.144312 1.241176 2.253807 19 8 0 -1.712804 -1.165556 -0.245818 20 8 0 -1.712699 1.165467 -0.246186 21 6 0 -2.368800 0.000091 0.326231 22 1 0 -2.199117 0.000214 1.410796 23 1 0 -3.414699 0.000094 -0.004676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507776 0.000000 3 C 2.549671 2.741201 0.000000 4 C 1.542252 2.549746 1.507779 0.000000 5 H 1.105091 2.174917 3.329196 2.189228 0.000000 6 H 1.113058 2.112585 3.266451 2.175861 1.763033 7 H 2.189238 3.327573 2.174882 1.105114 2.315763 8 H 2.175876 3.268476 2.112750 1.113034 2.889945 9 C 2.775117 2.252751 2.970812 3.131145 2.776890 10 H 2.654733 2.355215 3.660510 3.384829 2.278913 11 C 3.132624 2.970475 2.253690 2.774717 3.299063 12 H 3.386870 3.660525 2.355437 2.654276 3.440882 13 H 3.520319 3.813492 1.088967 2.208443 4.183498 14 H 2.208549 1.088968 3.813471 3.520202 2.491467 15 C 2.910865 2.407130 1.363558 2.502318 3.846408 16 H 3.994667 3.376830 2.143367 3.482815 4.928173 17 C 2.501989 1.363582 2.407217 2.911426 3.386483 18 H 3.482515 2.143424 3.376854 3.995272 4.304699 19 O 4.305370 3.805728 2.846345 3.864935 4.622363 20 O 3.864851 2.844918 3.806741 4.304490 3.994774 21 C 4.641188 3.699083 3.700570 4.641010 4.954631 22 H 4.814760 3.705113 3.706719 4.815000 5.334209 23 H 5.615280 4.698072 4.699556 5.614979 5.805037 6 7 8 9 10 6 H 0.000000 7 H 2.891708 0.000000 8 H 2.266513 1.762974 0.000000 9 C 3.835221 3.294596 4.219273 0.000000 10 H 3.634919 3.435490 4.437536 1.071286 0.000000 11 C 4.220175 2.773972 3.834810 1.367182 2.250237 12 H 4.439248 2.276488 3.633422 2.250323 2.864376 13 H 4.217331 2.492034 2.597590 3.664848 4.424139 14 H 2.598633 4.181333 4.219251 2.600603 2.369428 15 C 3.487387 3.386110 2.987485 3.084647 3.861868 16 H 4.515046 4.304495 3.844395 3.856113 4.744681 17 C 2.985407 3.845515 3.490456 2.747741 3.286532 18 H 3.842437 4.927120 4.518594 3.386422 3.923513 19 O 5.334062 3.992840 4.813821 2.273339 3.307802 20 O 4.813292 4.618542 5.334322 1.407565 2.065192 21 C 5.609830 4.951978 5.610795 2.293859 3.250520 22 H 5.653119 5.332352 5.655060 2.957091 3.914579 23 H 6.615610 5.802086 6.616256 3.039649 3.867538 11 12 13 14 15 11 C 0.000000 12 H 1.071272 0.000000 13 H 2.601953 2.369836 0.000000 14 H 3.664105 4.423941 4.872606 0.000000 15 C 2.748126 3.286230 2.139817 3.402041 0.000000 16 H 3.387031 3.923132 2.496372 4.282050 1.086285 17 C 3.084246 3.861418 3.402048 2.139894 1.435561 18 H 3.855147 4.743698 4.281935 2.496545 2.178506 19 O 1.407491 2.065100 2.927951 4.462807 2.931696 20 O 2.273338 3.307862 4.464442 2.925522 3.455929 21 C 2.293830 3.250504 4.070075 4.067664 3.290414 22 H 2.957110 3.914517 4.118207 4.115694 2.930873 23 H 3.039558 3.867518 4.949044 4.946518 4.366581 16 17 18 19 20 16 H 0.000000 17 C 2.178473 0.000000 18 H 2.483918 1.086271 0.000000 19 O 3.116179 3.454832 3.935653 0.000000 20 O 3.937706 2.931180 3.115155 2.331023 0.000000 21 C 3.403861 3.289317 3.401702 1.454752 1.454728 22 H 2.785132 2.929586 2.782501 2.083241 2.083268 23 H 4.396206 4.365517 4.394040 2.076858 2.076831 21 22 23 21 C 0.000000 22 H 1.097759 0.000000 23 H 1.096998 1.865798 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9363712 1.0704835 0.9853523 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4373112349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000085 0.000000 0.000179 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124663530369E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.42D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.66D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=7.36D-08 Max=5.83D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.44D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.05D-09 Max=8.05D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156248 0.000043842 0.000686314 2 6 0.015294257 0.005914308 0.012442424 3 6 0.015270698 -0.005892155 0.012401731 4 6 0.000162263 -0.000041961 0.000712493 5 1 -0.000626601 0.000010448 0.000127113 6 1 0.000377248 -0.000154757 -0.000654783 7 1 -0.000621028 -0.000013977 0.000131993 8 1 0.000374292 0.000158037 -0.000646560 9 6 -0.014702314 -0.003242247 -0.014521278 10 1 0.000759719 0.000308136 0.001162998 11 6 -0.014682771 0.003230014 -0.014501019 12 1 0.000757358 -0.000307738 0.001161083 13 1 0.000777183 -0.000311817 0.000448740 14 1 0.000776979 0.000312219 0.000450387 15 6 0.000799109 -0.003337389 -0.000941386 16 1 -0.000916342 0.000233754 -0.000388632 17 6 0.000797686 0.003329435 -0.000937131 18 1 -0.000917649 -0.000236378 -0.000389600 19 8 -0.001151675 -0.000631965 0.001204452 20 8 -0.001144842 0.000630602 0.001191631 21 6 -0.001372972 -0.000001054 0.000741117 22 1 -0.000052723 0.000000541 0.000043738 23 1 -0.000114122 0.000000102 0.000074177 ------------------------------------------------------------------- Cartesian Forces: Max 0.015294257 RMS 0.005056560 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 = 0.000010537 at pt 45 Maximum DWI gradient std dev = 0.010346107 at pt 47 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 0.77338 # 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 2.118130 0.771793 -0.576186 2 6 0 1.080992 1.375886 0.334828 3 6 0 1.082471 -1.375938 0.334459 4 6 0 2.117808 -0.770564 -0.577762 5 1 0 2.035280 1.159590 -1.607646 6 1 0 3.104864 1.131609 -0.206405 7 1 0 2.032220 -1.156222 -1.609824 8 1 0 3.105302 -1.131581 -0.211268 9 6 0 -0.637412 0.680437 -1.010040 10 1 0 -0.212148 1.436180 -1.637855 11 6 0 -0.637626 -0.680916 -1.009942 12 1 0 -0.212377 -1.437007 -1.637331 13 1 0 0.898176 -2.440151 0.196504 14 1 0 0.895508 2.439890 0.196874 15 6 0 0.642909 -0.721047 1.441195 16 1 0 0.136584 -1.240464 2.249942 17 6 0 0.641875 0.720295 1.441345 18 1 0 0.134493 1.238871 2.249953 19 8 0 -1.713730 -1.165990 -0.244999 20 8 0 -1.713620 1.165899 -0.245375 21 6 0 -2.370087 0.000090 0.326921 22 1 0 -2.199724 0.000220 1.411317 23 1 0 -3.416035 0.000095 -0.003803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506828 0.000000 3 C 2.552375 2.751825 0.000000 4 C 1.542358 2.552461 1.506835 0.000000 5 H 1.105061 2.175007 3.332945 2.189284 0.000000 6 H 1.113485 2.109185 3.266558 2.174959 1.763029 7 H 2.189298 3.331377 2.174979 1.105082 2.315814 8 H 2.174973 3.268554 2.109354 1.113461 2.888647 9 C 2.790983 2.290247 2.999059 3.143805 2.780288 10 H 2.645514 2.359517 3.670704 3.379676 2.264585 11 C 3.145266 2.998747 2.291114 2.790562 3.299869 12 H 3.381729 3.670773 2.359728 2.645108 3.434407 13 H 3.521637 3.822917 1.088827 2.207830 4.184029 14 H 2.207934 1.088826 3.822883 3.521519 2.488883 15 C 2.911130 2.411036 1.359029 2.500794 3.843296 16 H 3.995335 3.377107 2.140590 3.484532 4.924052 17 C 2.500483 1.359045 2.411123 2.911673 3.380962 18 H 3.484256 2.140639 3.377130 3.995916 4.301203 19 O 4.306720 3.822015 2.863318 3.866236 4.617380 20 O 3.866144 2.861920 3.822993 4.305836 3.988743 21 C 4.642760 3.715215 3.716674 4.642582 4.949166 22 H 4.815532 3.716769 3.718364 4.815769 5.328558 23 H 5.616949 4.714946 4.716401 5.616651 5.799445 6 7 8 9 10 6 H 0.000000 7 H 2.890384 0.000000 8 H 2.263195 1.762972 0.000000 9 C 3.854090 3.295449 4.234307 0.000000 10 H 3.625517 3.429070 4.431029 1.070584 0.000000 11 C 4.235227 2.777382 3.853634 1.361352 2.248867 12 H 4.432767 2.262258 3.624076 2.248937 2.873188 13 H 4.217733 2.489448 2.598083 3.681284 4.429857 14 H 2.599132 4.181900 4.219618 2.627197 2.366551 15 C 3.494015 3.380573 2.993752 3.100311 3.855554 16 H 4.524495 4.300967 3.857810 3.862177 4.732969 17 C 2.991751 3.842396 3.497006 2.765403 3.274648 18 H 3.855943 4.922978 4.527953 3.396357 3.908215 19 O 5.338473 3.986851 4.819273 2.270031 3.311508 20 O 4.818764 4.613598 5.338688 1.406631 2.065544 21 C 5.616035 4.946548 5.616957 2.291833 3.252599 22 H 5.660010 5.326724 5.661895 2.960824 3.912785 23 H 6.621442 5.796538 6.622052 3.032511 3.872642 11 12 13 14 15 11 C 0.000000 12 H 1.070574 0.000000 13 H 2.628519 2.366976 0.000000 14 H 3.680535 4.429678 4.880042 0.000000 15 C 2.765764 3.274360 2.137694 3.406416 0.000000 16 H 3.396960 3.907850 2.497174 4.282063 1.086384 17 C 3.099891 3.855120 3.406426 2.137767 1.441343 18 H 3.861174 4.731978 4.281947 2.497344 2.180334 19 O 1.406568 2.065454 2.939467 4.472778 2.931717 20 O 2.270033 3.311555 4.474410 2.937037 3.458080 21 C 2.291809 3.252575 4.080849 4.078437 3.292383 22 H 2.960843 3.912726 4.126520 4.123993 2.932862 23 H 3.032432 3.872609 4.960579 4.958052 4.368419 16 17 18 19 20 16 H 0.000000 17 C 2.180303 0.000000 18 H 2.479336 1.086372 0.000000 19 O 3.107078 3.456979 3.927349 0.000000 20 O 3.929434 2.931203 3.106045 2.331889 0.000000 21 C 3.394169 3.291284 3.391984 1.455211 1.455192 22 H 2.775054 2.931568 2.772388 2.083175 2.083203 23 H 4.386280 4.367353 4.384089 2.077443 2.077420 21 22 23 21 C 0.000000 22 H 1.097697 0.000000 23 H 1.096989 1.866006 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9290329 1.0659126 0.9817244 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.0980627833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000090 0.000000 0.000150 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157813802242E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=7.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.66D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.72D-07 Max=3.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.84D-09 Max=6.84D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000635965 0.000100152 0.000964222 2 6 0.016184843 0.006201500 0.012717069 3 6 0.016161468 -0.006178912 0.012676995 4 6 0.000639304 -0.000097135 0.000989807 5 1 -0.000742411 -0.000008645 0.000153343 6 1 0.000470880 -0.000169618 -0.000811217 7 1 -0.000737630 0.000005296 0.000158539 8 1 0.000467452 0.000172936 -0.000803682 9 6 -0.015450396 -0.002479675 -0.015433857 10 1 0.000543337 0.000282398 0.000936983 11 6 -0.015431034 0.002466777 -0.015411526 12 1 0.000541340 -0.000282293 0.000935339 13 1 0.001066218 -0.000400833 0.000655890 14 1 0.001065695 0.000401528 0.000657563 15 6 0.000709318 -0.002773562 -0.000531557 16 1 -0.000907784 0.000225657 -0.000383262 17 6 0.000708487 0.002764957 -0.000527178 18 1 -0.000909173 -0.000228297 -0.000384327 19 8 -0.001631657 -0.000637164 0.001235867 20 8 -0.001623740 0.000635131 0.001223663 21 6 -0.001559342 -0.000000871 0.000837853 22 1 -0.000064678 0.000000569 0.000050689 23 1 -0.000136462 0.000000105 0.000092784 ------------------------------------------------------------------- Cartesian Forces: Max 0.016184843 RMS 0.005288616 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 = 0.000006419 at pt 34 Maximum DWI gradient std dev = 0.007213665 at pt 47 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.03119 # 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 2.118879 0.771888 -0.575258 2 6 0 1.095082 1.381180 0.345873 3 6 0 1.096542 -1.381214 0.345471 4 6 0 2.118560 -0.770656 -0.576813 5 1 0 2.027219 1.159403 -1.606122 6 1 0 3.110238 1.129959 -0.215298 7 1 0 2.024205 -1.156068 -1.608243 8 1 0 3.110638 -1.129897 -0.220089 9 6 0 -0.650912 0.678321 -1.023463 10 1 0 -0.207265 1.439812 -1.630231 11 6 0 -0.651110 -0.678811 -1.023346 12 1 0 -0.207514 -1.440637 -1.629720 13 1 0 0.910416 -2.444540 0.204195 14 1 0 0.907742 2.444287 0.204583 15 6 0 0.643521 -0.723312 1.440789 16 1 0 0.127389 -1.238350 2.246298 17 6 0 0.642487 0.722552 1.440943 18 1 0 0.125284 1.236731 2.246300 19 8 0 -1.714933 -1.166397 -0.244213 20 8 0 -1.714818 1.166305 -0.244597 21 6 0 -2.371485 0.000089 0.327666 22 1 0 -2.200415 0.000226 1.411880 23 1 0 -3.417544 0.000096 -0.002754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505949 0.000000 3 C 2.555145 2.762395 0.000000 4 C 1.542545 2.555241 1.505958 0.000000 5 H 1.105102 2.174477 3.336107 2.189281 0.000000 6 H 1.113813 2.106865 3.267327 2.174042 1.763005 7 H 2.189300 3.334587 2.174454 1.105122 2.315474 8 H 2.174055 3.269294 2.107036 1.113788 2.887175 9 C 2.807380 2.327571 3.028078 3.157373 2.782681 10 H 2.640083 2.367390 3.682594 3.377176 2.252138 11 C 3.158821 3.027790 2.328371 2.806937 3.300319 12 H 3.379240 3.682714 2.367588 2.639718 3.428527 13 H 3.523257 3.832794 1.088698 2.207141 4.184842 14 H 2.207244 1.088694 3.832748 3.523140 2.486525 15 C 2.911486 2.414878 1.355648 2.499739 3.839648 16 H 3.996032 3.377867 2.138413 3.486181 4.919321 17 C 2.499447 1.355659 2.414965 2.912009 3.375341 18 H 3.485928 2.138456 3.377888 3.996588 4.297033 19 O 4.308672 3.838559 2.880670 3.868191 4.611707 20 O 3.868092 2.879299 3.839502 4.307780 3.982039 21 C 4.644816 3.731599 3.733031 4.644635 4.942888 22 H 4.816688 3.728767 3.730352 4.816918 5.322116 23 H 5.619200 4.732096 4.733524 5.618901 5.793119 6 7 8 9 10 6 H 0.000000 7 H 2.888890 0.000000 8 H 2.259861 1.762950 0.000000 9 C 3.873416 3.295937 4.250213 0.000000 10 H 3.619926 3.423234 4.427232 1.069981 0.000000 11 C 4.251156 2.779782 3.872911 1.357132 2.248082 12 H 4.428999 2.249891 3.618529 2.248139 2.880449 13 H 4.218085 2.487091 2.597938 3.700965 4.438752 14 H 2.598990 4.182749 4.219939 2.656338 2.370391 15 C 3.501704 3.374931 3.001747 3.116515 3.851507 16 H 4.534946 4.296763 3.872286 3.869201 4.723561 17 C 2.999818 3.838736 3.504619 2.783547 3.266290 18 H 3.870506 4.918220 4.538319 3.406707 3.896065 19 O 5.343815 3.980180 4.825769 2.267676 3.314579 20 O 4.825282 4.607954 5.343984 1.405936 2.065794 21 C 5.623229 4.940297 5.624106 2.290397 3.254230 22 H 5.668072 5.320298 5.669901 2.965075 3.911457 23 H 6.628251 5.790246 6.628822 3.025903 3.876514 11 12 13 14 15 11 C 0.000000 12 H 1.069975 0.000000 13 H 2.657633 2.370830 0.000000 14 H 3.700212 4.438592 4.888828 0.000000 15 C 2.783883 3.266013 2.136123 3.410528 0.000000 16 H 3.407303 3.895716 2.497640 4.282449 1.086509 17 C 3.116076 3.851086 3.410542 2.136192 1.445864 18 H 3.868161 4.722561 4.282333 2.497807 2.181556 19 O 1.405883 2.065708 2.954179 4.485184 2.932210 20 O 2.267681 3.314616 4.486810 2.951748 3.460194 21 C 2.290378 3.254201 4.094182 4.091770 3.294330 22 H 2.965091 3.911403 4.136744 4.134203 2.934675 23 H 3.025836 3.876471 4.974968 4.972439 4.370285 16 17 18 19 20 16 H 0.000000 17 C 2.181527 0.000000 18 H 2.475082 1.086499 0.000000 19 O 3.098705 3.459090 3.919703 0.000000 20 O 3.921817 2.931697 3.097660 2.332702 0.000000 21 C 3.385151 3.293230 3.382941 1.455608 1.455595 22 H 2.765682 2.933375 2.762982 2.083110 2.083137 23 H 4.377047 4.369217 4.374830 2.077955 2.077934 21 22 23 21 C 0.000000 22 H 1.097627 0.000000 23 H 1.097004 1.866171 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9213061 1.0609756 0.9778699 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7212845264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000094 0.000000 0.000120 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191480852500E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.45D-08 Max=2.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.25D-09 Max=5.47D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001112128 0.000139346 0.001185868 2 6 0.016129799 0.005990249 0.012366922 3 6 0.016107998 -0.005968931 0.012329750 4 6 0.001113234 -0.000135121 0.001210291 5 1 -0.000815947 -0.000030038 0.000176246 6 1 0.000527299 -0.000162568 -0.000917751 7 1 -0.000811785 0.000026959 0.000181572 8 1 0.000523591 0.000165930 -0.000910874 9 6 -0.015352047 -0.001762944 -0.015408607 10 1 0.000282690 0.000231951 0.000647418 11 6 -0.015334627 0.001750202 -0.015386568 12 1 0.000281081 -0.000232110 0.000646113 13 1 0.001304281 -0.000456839 0.000832603 14 1 0.001303754 0.000457856 0.000834469 15 6 0.000616719 -0.002161639 -0.000199317 16 1 -0.000835405 0.000203877 -0.000356488 17 6 0.000616815 0.002152599 -0.000195309 18 1 -0.000836659 -0.000206368 -0.000357551 19 8 -0.002027761 -0.000575180 0.001140394 20 8 -0.002019707 0.000572657 0.001128938 21 6 -0.001663089 -0.000000559 0.000886999 22 1 -0.000070017 0.000000564 0.000054287 23 1 -0.000152344 0.000000107 0.000110596 ------------------------------------------------------------------- Cartesian Forces: Max 0.016129799 RMS 0.005233061 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 = 0.000003877 at pt 34 Maximum DWI gradient std dev = 0.005224954 at pt 47 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.28901 # 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 2.120045 0.772008 -0.574134 2 6 0 1.109218 1.386291 0.356690 3 6 0 1.110659 -1.386306 0.356257 4 6 0 2.119726 -0.770772 -0.575668 5 1 0 2.018360 1.159008 -1.604360 6 1 0 3.116208 1.128442 -0.225279 7 1 0 2.015387 -1.155703 -1.606423 8 1 0 3.116566 -1.128342 -0.230001 9 6 0 -0.664414 0.676796 -1.036937 10 1 0 -0.205129 1.442709 -1.625327 11 6 0 -0.664597 -0.677298 -1.036801 12 1 0 -0.205395 -1.443535 -1.624826 13 1 0 0.925175 -2.449462 0.213737 14 1 0 0.922496 2.449221 0.214145 15 6 0 0.644062 -0.725079 1.440657 16 1 0 0.118937 -1.236430 2.242887 17 6 0 0.643029 0.724310 1.440814 18 1 0 0.116818 1.234785 2.242879 19 8 0 -1.716400 -1.166757 -0.243502 20 8 0 -1.716279 1.166664 -0.243894 21 6 0 -2.372985 0.000089 0.328462 22 1 0 -2.201142 0.000232 1.412477 23 1 0 -3.419229 0.000097 -0.001490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505175 0.000000 3 C 2.557892 2.772597 0.000000 4 C 1.542781 2.557995 1.505185 0.000000 5 H 1.105203 2.173457 3.338647 2.189186 0.000000 6 H 1.114040 2.105513 3.268695 2.173192 1.762971 7 H 2.189211 3.337168 2.173436 1.105222 2.314714 8 H 2.173204 3.270632 2.105685 1.114016 2.885635 9 C 2.824264 2.364603 3.057493 3.171697 2.784201 10 H 2.638424 2.378882 3.696119 3.377312 2.241613 11 C 3.173135 3.057227 2.365340 2.823799 3.300364 12 H 3.379387 3.696286 2.379067 2.638092 3.423264 13 H 3.525100 3.842826 1.088585 2.206380 4.185879 14 H 2.206480 1.088580 3.842769 3.524986 2.484457 15 C 2.911903 2.418519 1.353092 2.499047 3.835440 16 H 3.996733 3.378914 2.136668 3.487728 4.913985 17 C 2.498774 1.353098 2.418604 2.912406 3.369508 18 H 3.487498 2.136707 3.378932 3.997262 4.292184 19 O 4.311199 3.855178 2.898305 3.870788 4.605383 20 O 3.870685 2.896959 3.856088 4.310298 3.974727 21 C 4.647350 3.748078 3.749485 4.647164 4.935869 22 H 4.818187 3.740899 3.742474 4.818409 5.314909 23 H 5.622039 4.749384 4.750787 5.621738 5.786159 6 7 8 9 10 6 H 0.000000 7 H 2.887331 0.000000 8 H 2.256789 1.762918 0.000000 9 C 3.893055 3.296013 4.266788 0.000000 10 H 3.618035 3.418010 4.426160 1.069471 0.000000 11 C 4.267758 2.781305 3.892501 1.354095 2.247645 12 H 4.427961 2.239433 3.616670 2.247692 2.886244 13 H 4.218383 2.485027 2.597009 3.723502 4.450701 14 H 2.598062 4.183821 4.220210 2.687932 2.380810 15 C 3.510326 3.369075 3.011145 3.133023 3.849764 16 H 4.546218 4.291880 3.887498 3.877025 4.716555 17 C 3.009286 3.834511 3.513166 2.801948 3.261394 18 H 3.885801 4.912853 4.549505 3.417436 3.887145 19 O 5.349988 3.972897 4.833137 2.266032 3.317031 20 O 4.832675 4.601653 5.350107 1.405456 2.065946 21 C 5.631256 4.933300 5.632087 2.289424 3.255464 22 H 5.677086 5.313103 5.678858 2.969663 3.910634 23 H 6.635900 5.783315 6.636430 3.019781 3.879228 11 12 13 14 15 11 C 0.000000 12 H 1.069467 0.000000 13 H 2.689198 2.381258 0.000000 14 H 3.722748 4.450562 4.898684 0.000000 15 C 2.802261 3.261126 2.134913 3.414387 0.000000 16 H 3.418027 3.886810 2.497783 4.283168 1.086651 17 C 3.132566 3.849354 3.414405 2.134979 1.449390 18 H 3.875948 4.715545 4.283053 2.497946 2.182342 19 O 1.405411 2.065865 2.971921 4.499835 2.933130 20 O 2.266039 3.317059 4.501452 2.969493 3.462313 21 C 2.289407 3.255431 4.109905 4.107495 3.296273 22 H 2.969676 3.910586 4.148715 4.146162 2.936334 23 H 3.019723 3.879178 4.992044 4.989517 4.372185 16 17 18 19 20 16 H 0.000000 17 C 2.182315 0.000000 18 H 2.471216 1.086641 0.000000 19 O 3.091189 3.461208 3.912823 0.000000 20 O 3.914966 2.932619 3.090134 2.333421 0.000000 21 C 3.376933 3.295173 3.374698 1.455945 1.455936 22 H 2.757114 2.935030 2.754383 2.083052 2.083079 23 H 4.368621 4.371117 4.366380 2.078400 2.078382 21 22 23 21 C 0.000000 22 H 1.097551 0.000000 23 H 1.097039 1.866290 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9134086 1.0557269 0.9738369 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3157025063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000099 0.000000 0.000091 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224342178649E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.60D-04 Max=6.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.46D-06 Max=7.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001526420 0.000156505 0.001340098 2 6 0.015527905 0.005475239 0.011705811 3 6 0.015508347 -0.005456182 0.011672672 4 6 0.001525847 -0.000151148 0.001363115 5 1 -0.000851503 -0.000050072 0.000195926 6 1 0.000549189 -0.000139663 -0.000975610 7 1 -0.000847850 0.000047329 0.000201200 8 1 0.000545406 0.000143033 -0.000969369 9 6 -0.014784594 -0.001210800 -0.014803646 10 1 0.000035093 0.000177655 0.000358988 11 6 -0.014769970 0.001198682 -0.014783405 12 1 0.000033866 -0.000178019 0.000358038 13 1 0.001478647 -0.000480340 0.000965584 14 1 0.001478246 0.000481646 0.000967647 15 6 0.000546460 -0.001632090 0.000027087 16 1 -0.000731562 0.000175616 -0.000318380 17 6 0.000547626 0.001622845 0.000030442 18 1 -0.000732560 -0.000177860 -0.000319381 19 8 -0.002328198 -0.000472356 0.000953661 20 8 -0.002320582 0.000469521 0.000943021 21 6 -0.001705506 -0.000000189 0.000903461 22 1 -0.000067776 0.000000536 0.000055103 23 1 -0.000162951 0.000000110 0.000127936 ------------------------------------------------------------------- Cartesian Forces: Max 0.015527905 RMS 0.005015177 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 = 0.000002339 at pt 34 Maximum DWI gradient std dev = 0.003917772 at pt 47 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.54685 # 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 2.121615 0.772140 -0.572838 2 6 0 1.123339 1.391101 0.367316 3 6 0 1.124763 -1.391100 0.366853 4 6 0 2.121295 -0.770898 -0.574351 5 1 0 2.008838 1.158407 -1.602344 6 1 0 3.122604 1.127165 -0.236147 7 1 0 2.005903 -1.155129 -1.604348 8 1 0 3.122918 -1.127028 -0.240805 9 6 0 -0.677906 0.675694 -1.050350 10 1 0 -0.205562 1.444953 -1.623052 11 6 0 -0.678077 -0.676207 -1.050196 12 1 0 -0.205841 -1.445782 -1.622559 13 1 0 0.942249 -2.454760 0.224968 14 1 0 0.939566 2.454534 0.225400 15 6 0 0.644566 -0.726459 1.440714 16 1 0 0.111314 -1.234724 2.239739 17 6 0 0.643534 0.725682 1.440875 18 1 0 0.109186 1.233056 2.239721 19 8 0 -1.718120 -1.167056 -0.242910 20 8 0 -1.717995 1.166960 -0.243309 21 6 0 -2.374579 0.000089 0.329304 22 1 0 -2.201840 0.000238 1.413097 23 1 0 -3.421089 0.000099 0.000028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504512 0.000000 3 C 2.560535 2.782202 0.000000 4 C 1.543039 2.560643 1.504523 0.000000 5 H 1.105352 2.172053 3.340555 2.188980 0.000000 6 H 1.114174 2.104968 3.270571 2.172474 1.762936 7 H 2.189010 3.339111 2.172032 1.105370 2.313539 8 H 2.172485 3.272476 2.105138 1.114150 2.884124 9 C 2.841591 2.401264 3.087024 3.186649 2.785014 10 H 2.640337 2.393835 3.711157 3.379946 2.232959 11 C 3.188081 3.086779 2.401944 2.841106 3.300029 12 H 3.382032 3.711365 2.394005 2.640032 3.418627 13 H 3.527078 3.852753 1.088492 2.205550 4.187082 14 H 2.205646 1.088486 3.852688 3.526967 2.482727 15 C 2.912364 2.421873 1.351116 2.498637 3.830687 16 H 3.997425 3.380107 2.135237 3.489163 4.908083 17 C 2.498384 1.351120 2.421956 2.912844 3.363403 18 H 3.488955 2.135272 3.380122 3.997926 4.286690 19 O 4.314267 3.871749 2.916161 3.874004 4.598484 20 O 3.873897 2.914838 3.872628 4.313355 3.966905 21 C 4.650343 3.764545 3.765928 4.650150 4.928216 22 H 4.819962 3.752996 3.754562 4.820176 5.306981 23 H 5.625459 4.766720 4.768098 5.625154 5.778700 6 7 8 9 10 6 H 0.000000 7 H 2.885803 0.000000 8 H 2.254197 1.762884 0.000000 9 C 3.912880 3.295703 4.283858 0.000000 10 H 3.619556 3.413408 4.427694 1.069045 0.000000 11 C 4.284858 2.782122 3.912278 1.351901 2.247389 12 H 4.429531 2.230834 3.618216 2.247428 2.890735 13 H 4.218621 2.483304 2.595214 3.748477 4.465468 14 H 2.596265 4.185058 4.220421 2.721768 2.397362 15 C 3.519724 3.362945 3.021621 3.149662 3.850249 16 H 4.558114 4.286351 3.903135 3.885518 4.711925 17 C 3.019831 3.829736 3.522489 2.820444 3.259749 18 H 3.901516 4.906916 4.561315 3.428517 3.881363 19 O 5.356875 3.965098 4.841205 2.264891 3.318918 20 O 4.840768 4.594773 5.356942 1.405148 2.066017 21 C 5.639952 4.925663 5.640735 2.288796 3.256373 22 H 5.686799 5.305181 5.688512 2.974422 3.910311 23 H 6.644244 5.775882 6.644730 3.014095 3.880928 11 12 13 14 15 11 C 0.000000 12 H 1.069043 0.000000 13 H 2.723004 2.397812 0.000000 14 H 3.747726 4.465352 4.909294 0.000000 15 C 2.820735 3.259488 2.133934 3.418001 0.000000 16 H 3.429104 3.881041 2.497647 4.284179 1.086799 17 C 3.149188 3.849847 3.418021 2.133996 1.452142 18 H 3.884408 4.710905 4.284065 2.497804 2.182830 19 O 1.405109 2.065940 2.992433 4.516472 2.934451 20 O 2.264898 3.318940 4.518079 2.990010 3.464487 21 C 2.288780 3.256338 4.127773 4.125367 3.298234 22 H 2.974431 3.910268 4.162206 4.159642 2.937836 23 H 3.014045 3.880873 5.011551 5.009027 4.374130 16 17 18 19 20 16 H 0.000000 17 C 2.182805 0.000000 18 H 2.467782 1.086790 0.000000 19 O 3.084632 3.463380 3.906794 0.000000 20 O 3.908963 2.933943 3.083568 2.334017 0.000000 21 C 3.369598 3.297133 3.367342 1.456226 1.456220 22 H 2.749391 2.936528 2.746632 2.083007 2.083033 23 H 4.361074 4.373062 4.358812 2.078791 2.078775 21 22 23 21 C 0.000000 22 H 1.097473 0.000000 23 H 1.097089 1.866369 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9055093 1.0502144 0.9696641 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8889203384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000105 0.000000 0.000067 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255672893286E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=5.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.72D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.00D-06 Max=6.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.83D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.73D-08 Max=1.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001854294 0.000153996 0.001428759 2 6 0.014634725 0.004808534 0.010896835 3 6 0.014617653 -0.004792132 0.010868150 4 6 0.001852587 -0.000147690 0.001450267 5 1 -0.000854532 -0.000066368 0.000212179 6 1 0.000543844 -0.000108706 -0.000991241 7 1 -0.000851311 0.000063988 0.000217263 8 1 0.000540145 0.000112032 -0.000985610 9 6 -0.013970270 -0.000819700 -0.013863767 10 1 -0.000172702 0.000129596 0.000106486 11 6 -0.013958625 0.000808426 -0.013846161 12 1 -0.000173602 -0.000130084 0.000105862 13 1 0.001588005 -0.000475466 0.001051753 14 1 0.001587772 0.000476973 0.001053961 15 6 0.000502900 -0.001213163 0.000169156 16 1 -0.000617211 0.000145432 -0.000275418 17 6 0.000505137 0.001203909 0.000171730 18 1 -0.000617898 -0.000147377 -0.000276316 19 8 -0.002543786 -0.000353427 0.000709437 20 8 -0.002536887 0.000350455 0.000699613 21 6 -0.001702623 0.000000157 0.000898419 22 1 -0.000058272 0.000000498 0.000053776 23 1 -0.000169344 0.000000116 0.000144868 ------------------------------------------------------------------- Cartesian Forces: Max 0.014634725 RMS 0.004711101 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 = 0.000001392 at pt 34 Maximum DWI gradient std dev = 0.003063261 at pt 47 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.80469 # 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 2.123567 0.772268 -0.571395 2 6 0 1.137418 1.395537 0.377773 3 6 0 1.138826 -1.395521 0.377284 4 6 0 2.123245 -0.771020 -0.572886 5 1 0 1.998807 1.157619 -1.600062 6 1 0 3.129278 1.126193 -0.247696 7 1 0 1.995907 -1.154366 -1.602006 8 1 0 3.129547 -1.126016 -0.252293 9 6 0 -0.691387 0.674890 -1.063615 10 1 0 -0.208313 1.446644 -1.623202 11 6 0 -0.691548 -0.675414 -1.063445 12 1 0 -0.208602 -1.447479 -1.622715 13 1 0 0.961373 -2.460266 0.237685 14 1 0 0.958689 2.460057 0.238143 15 6 0 0.645065 -0.727542 1.440907 16 1 0 0.104562 -1.233245 2.236877 17 6 0 0.644036 0.726756 1.441069 18 1 0 0.102427 1.231556 2.236849 19 8 0 -1.720089 -1.167286 -0.242474 20 8 0 -1.719959 1.167188 -0.242880 21 6 0 -2.376259 0.000089 0.330189 22 1 0 -2.202434 0.000244 1.413729 23 1 0 -3.423124 0.000100 0.001844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503953 0.000000 3 C 2.563009 2.791058 0.000000 4 C 1.543288 2.563118 1.503963 0.000000 5 H 1.105539 2.170352 3.341854 2.188657 0.000000 6 H 1.114226 2.105057 3.272849 2.171927 1.762909 7 H 2.188692 3.340439 2.170330 1.105557 2.311987 8 H 2.171935 3.274720 2.105225 1.114202 2.882715 9 C 2.859323 2.437511 3.116484 3.202128 2.785308 10 H 2.645515 2.411951 3.727551 3.384872 2.226083 11 C 3.203555 3.116258 2.438139 2.858819 3.299390 12 H 3.386969 3.727796 2.412106 2.645231 3.414630 13 H 3.529104 3.862361 1.088421 2.204659 4.188397 14 H 2.204751 1.088414 3.862291 3.528997 2.481368 15 C 2.912861 2.424898 1.349551 2.498454 3.825433 16 H 3.998106 3.381353 2.134038 3.490487 4.901682 17 C 2.498219 1.349553 2.424977 2.913316 3.357012 18 H 3.490299 2.134071 3.381366 3.998578 4.280608 19 O 4.317841 3.888202 2.934210 3.877811 4.591123 20 O 3.877703 2.932910 3.889053 4.316917 3.958694 21 C 4.653767 3.780935 3.782297 4.653568 4.920055 22 H 4.821932 3.764925 3.766483 4.822135 5.298384 23 H 5.629443 4.784048 4.785406 5.629135 5.770900 6 7 8 9 10 6 H 0.000000 7 H 2.884377 0.000000 8 H 2.252214 1.762858 0.000000 9 C 3.932795 3.295086 4.301284 0.000000 10 H 3.624117 3.409441 4.431624 1.068692 0.000000 11 C 4.302319 2.782419 3.932147 1.350304 2.247215 12 H 4.433498 2.224006 3.622794 2.247248 2.894123 13 H 4.218778 2.481954 2.592543 3.775473 4.482746 14 H 2.593587 4.186409 4.220554 2.757561 2.419402 15 C 3.529735 3.356526 3.032880 3.166314 3.852805 16 H 4.570444 4.280236 3.918928 3.894581 4.709555 17 C 3.031157 3.824458 3.532422 2.838923 3.261058 18 H 3.917383 4.900479 4.573557 3.439924 3.878507 19 O 5.364367 3.956908 4.849822 2.264092 3.320318 20 O 4.849413 4.587428 5.364381 1.404964 2.066026 21 C 5.649159 4.917517 5.649894 2.288415 3.257031 22 H 5.696951 5.296588 5.698606 2.979202 3.910441 23 H 6.653145 5.768104 6.653588 3.008810 3.881788 11 12 13 14 15 11 C 0.000000 12 H 1.068692 0.000000 13 H 2.758765 2.419848 0.000000 14 H 3.774731 4.482655 4.920324 0.000000 15 C 2.839195 3.260802 2.133102 3.421373 0.000000 16 H 3.440507 3.878197 2.497293 4.285435 1.086944 17 C 3.165826 3.852409 3.421395 2.133160 1.454298 18 H 3.893439 4.708524 4.285323 2.497444 2.183127 19 O 1.404931 2.065955 3.015392 4.534805 2.936171 20 O 2.264098 3.320335 4.536398 3.012980 3.466767 21 C 2.288400 3.256996 4.147492 4.145092 3.300233 22 H 2.979208 3.910404 4.176944 4.174372 2.939160 23 H 3.008766 3.881730 5.033174 5.030657 4.376132 16 17 18 19 20 16 H 0.000000 17 C 2.183104 0.000000 18 H 2.464802 1.086935 0.000000 19 O 3.079104 3.465659 3.901672 0.000000 20 O 3.903863 2.935666 3.078033 2.334473 0.000000 21 C 3.363190 3.299133 3.360914 1.456456 1.456454 22 H 2.742499 2.937849 2.739716 2.082976 2.083001 23 H 4.354433 4.375064 4.352154 2.079137 2.079124 21 22 23 21 C 0.000000 22 H 1.097394 0.000000 23 H 1.097150 1.866415 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8977288 1.0444765 0.9653794 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4470012766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000113 0.000000 0.000048 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285094869359E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.62D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.20D-07 Max=8.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.73D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=4.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002092173 0.000137610 0.001460423 2 6 0.013607006 0.004095538 0.010030219 3 6 0.013592392 -0.004081802 0.010005939 4 6 0.002089806 -0.000130604 0.001480396 5 1 -0.000831043 -0.000077715 0.000224794 6 1 0.000519610 -0.000076605 -0.000973229 7 1 -0.000828200 0.000075693 0.000229587 8 1 0.000516111 0.000079832 -0.000968173 9 6 -0.013037841 -0.000553037 -0.012753550 10 1 -0.000332642 0.000091320 -0.000095441 11 6 -0.013029015 0.000542684 -0.012738894 12 1 -0.000333276 -0.000091876 -0.000095796 13 1 0.001637549 -0.000448197 0.001094208 14 1 0.001637474 0.000449816 0.001096483 15 6 0.000484801 -0.000895487 0.000255167 16 1 -0.000505243 0.000116229 -0.000232014 17 6 0.000488004 0.000886394 0.000256981 18 1 -0.000505607 -0.000117866 -0.000232788 19 8 -0.002693484 -0.000237952 0.000436447 20 8 -0.002687426 0.000234999 0.000427438 21 6 -0.001666125 0.000000451 0.000879585 22 1 -0.000042635 0.000000452 0.000050845 23 1 -0.000172387 0.000000123 0.000161371 ------------------------------------------------------------------- Cartesian Forces: Max 0.013607006 RMS 0.004367532 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 = 0.000000798 at pt 34 Maximum DWI gradient std dev = 0.002546831 at pt 71 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.06255 # 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 2.125877 0.772381 -0.569829 2 6 0 1.151445 1.399556 0.388079 3 6 0 1.152839 -1.399526 0.387567 4 6 0 2.125553 -0.771126 -0.571300 5 1 0 1.988430 1.156676 -1.597507 6 1 0 3.136113 1.125544 -0.259726 7 1 0 1.985564 -1.153445 -1.599389 8 1 0 3.136337 -1.125327 -0.264264 9 6 0 -0.704858 0.674297 -1.076670 10 1 0 -0.213105 1.447890 -1.625504 11 6 0 -0.705011 -0.674831 -1.076486 12 1 0 -0.213401 -1.448731 -1.625019 13 1 0 0.982253 -2.465819 0.251661 14 1 0 0.979568 2.465631 0.252148 15 6 0 0.645588 -0.728395 1.441203 16 1 0 0.098684 -1.231993 2.234313 17 6 0 0.644563 0.727599 1.441367 18 1 0 0.096546 1.230286 2.234276 19 8 0 -1.722310 -1.167445 -0.242227 20 8 0 -1.722175 1.167345 -0.242640 21 6 0 -2.378015 0.000090 0.331119 22 1 0 -2.202843 0.000249 1.414363 23 1 0 -3.425338 0.000102 0.004007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503481 0.000000 3 C 2.565266 2.799082 0.000000 4 C 1.543508 2.565376 1.503490 0.000000 5 H 1.105755 2.168429 3.342588 2.188223 0.000000 6 H 1.114210 2.105621 3.275415 2.171559 1.762896 7 H 2.188261 3.341197 2.168405 1.105772 2.310123 8 H 2.171565 3.277251 2.105785 1.114187 2.881451 9 C 2.877424 2.473328 3.145754 3.218054 2.785276 10 H 2.653601 2.432869 3.745135 3.391858 2.220889 11 C 3.219481 3.145547 2.473911 2.876904 3.298561 12 H 3.393964 3.745412 2.433009 2.653333 3.411299 13 H 3.531100 3.871480 1.088371 2.203720 4.189783 14 H 2.203807 1.088364 3.871408 3.530998 2.480401 15 C 2.913389 2.427577 1.348284 2.498457 3.819747 16 H 3.998780 3.382593 2.133022 3.491713 4.894867 17 C 2.498241 1.348284 2.427653 2.913818 3.350349 18 H 3.491543 2.133051 3.382602 3.999222 4.274015 19 O 4.321897 3.904516 2.952453 3.882190 4.583439 20 O 3.882081 2.951173 3.905341 4.320960 3.950236 21 C 4.657595 3.797215 3.798558 4.657387 4.911531 22 H 4.824005 3.776582 3.778132 4.824198 5.289183 23 H 5.633976 4.801346 4.802684 5.633662 5.762932 6 7 8 9 10 6 H 0.000000 7 H 2.883098 0.000000 8 H 2.250876 1.762847 0.000000 9 C 3.952731 3.294275 4.318961 0.000000 10 H 3.631325 3.406137 4.437700 1.068404 0.000000 11 C 4.320033 2.782389 3.952038 1.349129 2.247074 12 H 4.439613 2.218851 3.630012 2.247101 2.896621 13 H 4.218829 2.480997 2.589049 3.804095 4.502194 14 H 2.590084 4.187831 4.220582 2.794982 2.446190 15 C 3.540192 3.349836 3.044667 3.182912 3.857235 16 H 4.583033 4.273611 3.934666 3.904130 4.709265 17 C 3.043008 3.818744 3.542802 2.857322 3.264983 18 H 3.933190 4.893623 4.586059 3.451628 3.878291 19 O 5.372372 3.948469 4.858879 2.263519 3.321315 20 O 4.858498 4.579755 5.372332 1.404861 2.065989 21 C 5.658742 4.909005 5.659428 2.288205 3.257505 22 H 5.707304 5.287387 5.708901 2.983881 3.910948 23 H 6.662493 5.760156 6.662892 3.003899 3.881989 11 12 13 14 15 11 C 0.000000 12 H 1.068405 0.000000 13 H 2.796153 2.446628 0.000000 14 H 3.803364 4.502129 4.931451 0.000000 15 C 2.857576 3.264730 2.132369 3.424499 0.000000 16 H 3.452209 3.877991 2.496784 4.286883 1.087079 17 C 3.182411 3.856843 3.424522 2.132423 1.455994 18 H 3.902962 4.708223 4.286774 2.496926 2.183310 19 O 1.404832 2.065924 3.040454 4.554536 2.938306 20 O 2.263523 3.321329 4.556111 3.038055 3.469216 21 C 2.288190 3.257470 4.168744 4.166353 3.302295 22 H 2.983884 3.910917 4.192638 4.190059 2.940273 23 H 3.003860 3.881930 5.056576 5.054068 4.378204 16 17 18 19 20 16 H 0.000000 17 C 2.183289 0.000000 18 H 2.462280 1.087071 0.000000 19 O 3.074644 3.468107 3.897489 0.000000 20 O 3.899699 2.937806 3.073568 2.334791 0.000000 21 C 3.357710 3.301196 3.355420 1.456645 1.456644 22 H 2.736378 2.938960 2.733576 2.082958 2.082982 23 H 4.348684 4.377139 4.346391 2.079447 2.079436 21 22 23 21 C 0.000000 22 H 1.097316 0.000000 23 H 1.097218 1.866440 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8901475 1.0385421 0.9609999 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9944712384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000123 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312433793777E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.45D-07 Max=7.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=2.62D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002247816 0.000113875 0.001447146 2 6 0.012537057 0.003402864 0.009158039 3 6 0.012524735 -0.003391571 0.009137841 4 6 0.002245168 -0.000106453 0.001465590 5 1 -0.000787198 -0.000083826 0.000233642 6 1 0.000483942 -0.000048083 -0.000930317 7 1 -0.000784693 0.000082134 0.000238080 8 1 0.000480720 0.000051161 -0.000925798 9 6 -0.012061875 -0.000374009 -0.011580964 10 1 -0.000446613 0.000062885 -0.000244890 11 6 -0.012055496 0.000364567 -0.011569189 12 1 -0.000447048 -0.000063469 -0.000245043 13 1 0.001635824 -0.000405108 0.001099280 14 1 0.001635875 0.000406757 0.001101544 15 6 0.000490278 -0.000659621 0.000307344 16 1 -0.000402858 0.000089811 -0.000191120 17 6 0.000494282 0.000650840 0.000308511 18 1 -0.000402918 -0.000091157 -0.000191760 19 8 -0.002796082 -0.000138516 0.000156937 20 8 -0.002790879 0.000135708 0.000148748 21 6 -0.001604851 0.000000676 0.000852239 22 1 -0.000022416 0.000000406 0.000046764 23 1 -0.000172772 0.000000128 0.000177377 ------------------------------------------------------------------- Cartesian Forces: Max 0.012537057 RMS 0.004012858 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 = 0.000000418 at pt 34 Maximum DWI gradient std dev = 0.002303357 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.32042 # 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 2.128522 0.772474 -0.568162 2 6 0 1.165423 1.403140 0.398247 3 6 0 1.166803 -1.403098 0.397712 4 6 0 2.128194 -0.771210 -0.569613 5 1 0 1.977871 1.155616 -1.594673 6 1 0 3.143023 1.125202 -0.272055 7 1 0 1.975037 -1.152405 -1.596494 8 1 0 3.143202 -1.124943 -0.276536 9 6 0 -0.718327 0.673854 -1.089474 10 1 0 -0.219670 1.448789 -1.629661 11 6 0 -0.718473 -0.674399 -1.089278 12 1 0 -0.219971 -1.449637 -1.629177 13 1 0 1.004580 -2.471275 0.266668 14 1 0 1.001896 2.471108 0.267185 15 6 0 0.646169 -0.729069 1.441585 16 1 0 0.093652 -1.230963 2.232048 17 6 0 0.645149 0.728263 1.441750 18 1 0 0.091514 1.229238 2.232004 19 8 0 -1.724794 -1.167541 -0.242201 20 8 0 -1.724655 1.167439 -0.242620 21 6 0 -2.379840 0.000090 0.332094 22 1 0 -2.202985 0.000254 1.414989 23 1 0 -3.427731 0.000104 0.006572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503079 0.000000 3 C 2.567281 2.806239 0.000000 4 C 1.543685 2.567388 1.503088 0.000000 5 H 1.105992 2.166349 3.342821 2.187694 0.000000 6 H 1.114141 2.106528 3.278161 2.171358 1.762902 7 H 2.187735 3.341449 2.166322 1.106008 2.308024 8 H 2.171362 3.279961 2.106688 1.114119 2.880352 9 C 2.895866 2.508721 3.174770 3.234370 2.785104 10 H 2.664242 2.456211 3.763750 3.400671 2.217287 11 C 3.235797 3.174580 2.509265 2.895331 3.297674 12 H 3.402786 3.764054 2.456336 2.663986 3.408673 13 H 3.533000 3.879984 1.088342 2.202747 4.191208 14 H 2.202828 1.088335 3.879911 3.532904 2.479831 15 C 2.913947 2.429917 1.347236 2.498617 3.813703 16 H 3.999454 3.383788 2.132151 3.492855 4.887723 17 C 2.498419 1.347235 2.429988 2.914348 3.343448 18 H 3.492701 2.132179 3.383795 3.999864 4.266991 19 O 4.326425 3.920705 2.970911 3.887132 4.575584 20 O 3.887023 2.969649 3.921507 4.325475 3.941686 21 C 4.661798 3.813373 3.814698 4.661583 4.902787 22 H 4.826092 3.787879 3.789423 4.826274 5.279440 23 H 5.639044 4.818608 4.819928 5.638725 5.754974 6 7 8 9 10 6 H 0.000000 7 H 2.881983 0.000000 8 H 2.250149 1.762854 0.000000 9 C 3.972645 3.293402 4.336812 0.000000 10 H 3.640811 3.403535 4.445666 1.068169 0.000000 11 C 4.337922 2.782221 3.971910 1.348253 2.246941 12 H 4.447619 2.215282 3.639505 2.246965 2.898427 13 H 4.218745 2.480438 2.584837 3.833974 4.523467 14 H 2.585860 4.189291 4.220475 2.833692 2.476971 15 C 3.550939 3.342907 3.056767 3.199422 3.863327 16 H 4.595727 4.266558 3.950188 3.914095 4.710842 17 C 3.055170 3.812669 3.553470 2.875607 3.271182 18 H 3.948777 4.886438 4.598667 3.463597 3.880398 19 O 5.380819 3.939935 4.868303 2.263092 3.321992 20 O 4.867951 4.571911 5.380724 1.404807 2.065919 21 C 5.668588 4.900271 5.669226 2.288108 3.257844 22 H 5.717642 5.277644 5.719182 2.988358 3.911737 23 H 6.672203 5.752217 6.672558 2.999354 3.881701 11 12 13 14 15 11 C 0.000000 12 H 1.068171 0.000000 13 H 2.834830 2.477397 0.000000 14 H 3.833259 4.523427 4.942384 0.000000 15 C 2.875848 3.270931 2.131705 3.427374 0.000000 16 H 3.464176 3.880107 2.496173 4.288464 1.087200 17 C 3.198910 3.862936 3.427397 2.131755 1.457333 18 H 3.912905 4.709789 4.288360 2.496306 2.183432 19 O 1.404781 2.065859 3.067271 4.575378 2.940894 20 O 2.263094 3.322002 4.576935 3.064888 3.471901 21 C 2.288094 3.257810 4.191208 4.188828 3.304448 22 H 2.988358 3.911710 4.208987 4.206404 2.941140 23 H 2.999319 3.881642 5.081411 5.078915 4.380367 16 17 18 19 20 16 H 0.000000 17 C 2.183412 0.000000 18 H 2.460202 1.087193 0.000000 19 O 3.071266 3.470791 3.894254 0.000000 20 O 3.896479 2.940399 3.070188 2.334980 0.000000 21 C 3.353130 3.303351 3.350828 1.456799 1.456800 22 H 2.730938 2.939827 2.728121 2.082953 2.082976 23 H 4.343778 4.379304 4.341475 2.079730 2.079720 21 22 23 21 C 0.000000 22 H 1.097242 0.000000 23 H 1.097288 1.866451 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8828143 1.0324311 0.9565336 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5344883483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000133 0.000000 0.000028 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337637245828E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=3.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002333951 0.000088394 0.001402011 2 6 0.011476705 0.002768405 0.008310231 3 6 0.011466447 -0.002759200 0.008293656 4 6 0.002331302 -0.000080832 0.001418933 5 1 -0.000728905 -0.000085140 0.000238781 6 1 0.000442647 -0.000025473 -0.000870304 7 1 -0.000726696 0.000083736 0.000242832 8 1 0.000439738 0.000028357 -0.000866284 9 6 -0.011085799 -0.000254192 -0.010414364 10 1 -0.000520999 0.000042750 -0.000347034 11 6 -0.011081404 0.000245626 -0.010405200 12 1 -0.000521301 -0.000043332 -0.000347052 13 1 0.001592704 -0.000352541 0.001074473 14 1 0.001592849 0.000354136 0.001076667 15 6 0.000517618 -0.000486355 0.000340354 16 1 -0.000313302 0.000067168 -0.000154464 17 6 0.000522226 0.000478023 0.000341016 18 1 -0.000313100 -0.000068257 -0.000154962 19 8 -0.002866455 -0.000061038 -0.000113332 20 8 -0.002862026 0.000058453 -0.000120723 21 6 -0.001525856 0.000000819 0.000820094 22 1 0.000000725 0.000000360 0.000041920 23 1 -0.000171069 0.000000132 0.000192751 ------------------------------------------------------------------- Cartesian Forces: Max 0.011476705 RMS 0.003663870 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 = 0.000000172 at pt 34 Maximum DWI gradient std dev = 0.002271543 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 2.57830 # 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 2.131482 0.772542 -0.566411 2 6 0 1.179359 1.406293 0.408285 3 6 0 1.180727 -1.406241 0.407732 4 6 0 2.131151 -0.771269 -0.567841 5 1 0 1.967287 1.154483 -1.591560 6 1 0 3.149954 1.125126 -0.284522 7 1 0 1.964483 -1.151290 -1.593320 8 1 0 3.150088 -1.124824 -0.288948 9 6 0 -0.731798 0.673518 -1.102001 10 1 0 -0.227763 1.449426 -1.635382 11 6 0 -0.731940 -0.674074 -1.101795 12 1 0 -0.228068 -1.450283 -1.634898 13 1 0 1.028048 -2.476507 0.282486 14 1 0 1.025366 2.476364 0.283036 15 6 0 0.646846 -0.729605 1.442047 16 1 0 0.089424 -1.230138 2.230072 17 6 0 0.645832 0.728788 1.442213 18 1 0 0.087291 1.228398 2.230022 19 8 0 -1.727562 -1.167582 -0.242421 20 8 0 -1.727419 1.167478 -0.242847 21 6 0 -2.381724 0.000092 0.333117 22 1 0 -2.202778 0.000259 1.415598 23 1 0 -3.430308 0.000106 0.009598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502735 0.000000 3 C 2.569043 2.812535 0.000000 4 C 1.543812 2.569145 1.502743 0.000000 5 H 1.106241 2.164167 3.342626 2.187092 0.000000 6 H 1.114030 2.107673 3.280989 2.171299 1.762927 7 H 2.187136 3.341269 2.164135 1.106256 2.305776 8 H 2.171300 3.282752 2.107829 1.114009 2.879420 9 C 2.914624 2.543706 3.203504 3.251033 2.784969 10 H 2.677108 2.481618 3.783252 3.411100 2.215210 11 C 3.252463 3.203331 2.544215 2.914077 3.296864 12 H 3.413223 3.783580 2.481729 2.676862 3.406798 13 H 3.534758 3.887783 1.088332 2.201756 4.192649 14 H 2.201831 1.088325 3.887712 3.534667 2.479655 15 C 2.914531 2.431932 1.346356 2.498909 3.807377 16 H 4.000130 3.384913 2.131403 3.493927 4.880333 17 C 2.498727 1.346355 2.431998 2.914903 3.336350 18 H 3.493788 2.131428 3.384918 4.000508 4.259616 19 O 4.331429 3.936806 2.989616 3.892638 4.567721 20 O 3.892529 2.988371 3.937587 4.330465 3.933198 21 C 4.666354 3.829408 3.830717 4.666129 4.893965 22 H 4.828104 3.798744 3.800282 4.828273 5.269219 23 H 5.644639 4.835839 4.837145 5.644314 5.747201 6 7 8 9 10 6 H 0.000000 7 H 2.881036 0.000000 8 H 2.249954 1.762881 0.000000 9 C 3.992520 3.292605 4.354782 0.000000 10 H 3.652255 3.401681 4.455281 1.067980 0.000000 11 C 4.355933 2.782090 3.991746 1.347592 2.246812 12 H 4.457273 2.213234 3.650952 2.246832 2.899709 13 H 4.218500 2.480274 2.580047 3.864779 4.546233 14 H 2.581055 4.190767 4.220209 2.873360 2.511028 15 C 3.561827 3.335782 3.069000 3.215835 3.870877 16 H 4.608394 4.259154 3.965377 3.924413 4.714065 17 C 3.067462 3.806310 3.564280 2.893776 3.279341 18 H 3.964026 4.879007 4.611246 3.475798 3.884516 19 O 5.389661 3.931462 4.878060 2.262759 3.322420 20 O 4.877735 4.564056 5.389513 1.404779 2.065822 21 C 5.678613 4.891457 5.679203 2.288083 3.258084 22 H 5.727781 5.267420 5.729264 2.992551 3.912704 23 H 6.682218 5.744461 6.682531 2.995179 3.881081 11 12 13 14 15 11 C 0.000000 12 H 1.067982 0.000000 13 H 2.874466 2.511439 0.000000 14 H 3.864082 4.546221 4.952871 0.000000 15 C 2.894005 3.279092 2.131094 3.429988 0.000000 16 H 3.476374 3.884232 2.495504 4.290115 1.087307 17 C 3.215315 3.870487 3.430011 2.131140 1.458394 18 H 3.923205 4.713002 4.290017 2.495627 2.183525 19 O 1.404756 2.065767 3.095512 4.597071 2.943989 20 O 2.262760 3.322428 4.598608 3.093147 3.474900 21 C 2.288069 3.258052 4.214576 4.212208 3.306724 22 H 2.992550 3.912682 4.225701 4.223115 2.941727 23 H 2.995147 3.881022 5.107349 5.104866 4.382645 16 17 18 19 20 16 H 0.000000 17 C 2.183507 0.000000 18 H 2.458537 1.087300 0.000000 19 O 3.068969 3.473789 3.891964 0.000000 20 O 3.894202 2.943501 3.067892 2.335060 0.000000 21 C 3.349399 3.305630 3.347091 1.456926 1.456928 22 H 2.726066 2.940415 2.723238 2.082957 2.082979 23 H 4.339645 4.381585 4.337336 2.079989 2.079980 21 22 23 21 C 0.000000 22 H 1.097172 0.000000 23 H 1.097358 1.866458 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8757554 1.0261560 0.9519810 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0690797929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000145 0.000000 0.000027 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360727021350E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.53D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.47D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.36D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002364552 0.000065104 0.001337413 2 6 0.010453218 0.002210456 0.007502794 3 6 0.010444758 -0.002202980 0.007489328 4 6 0.002362094 -0.000057648 0.001352812 5 1 -0.000661446 -0.000082577 0.000240425 6 1 0.000399782 -0.000009225 -0.000799603 7 1 -0.000659504 0.000081410 0.000244069 8 1 0.000397212 0.000011883 -0.000796035 9 6 -0.010135246 -0.000173652 -0.009295024 10 1 -0.000563491 0.000028926 -0.000410125 11 6 -0.010132398 0.000165905 -0.009288066 12 1 -0.000563712 -0.000029487 -0.000410061 13 1 0.001518144 -0.000296009 0.001027227 14 1 0.001518352 0.000297510 0.001029297 15 6 0.000564822 -0.000359600 0.000363165 16 1 -0.000237217 0.000048657 -0.000122744 17 6 0.000569816 0.000351828 0.000363483 18 1 -0.000236802 -0.000049521 -0.000123099 19 8 -0.002914586 -0.000006254 -0.000364186 20 8 -0.002910833 0.000003934 -0.000370788 21 6 -0.001435032 0.000000887 0.000785822 22 1 0.000025221 0.000000316 0.000036603 23 1 -0.000167704 0.000000137 0.000207291 ------------------------------------------------------------------- Cartesian Forces: Max 0.010453218 RMS 0.003330051 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 = 0.000000013 at pt 33 Maximum DWI gradient std dev = 0.002388075 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 2.83618 # 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 2.134742 0.772586 -0.564584 2 6 0 1.193260 1.409030 0.418200 3 6 0 1.194618 -1.408968 0.417630 4 6 0 2.134408 -0.771302 -0.565993 5 1 0 1.956822 1.153317 -1.588167 6 1 0 3.156874 1.125265 -0.296980 7 1 0 1.954047 -1.150140 -1.589868 8 1 0 3.156965 -1.124920 -0.301353 9 6 0 -0.745277 0.673262 -1.114237 10 1 0 -0.237173 1.449869 -1.642408 11 6 0 -0.745416 -0.673827 -1.114023 12 1 0 -0.237482 -1.450735 -1.641923 13 1 0 1.052364 -2.481418 0.298911 14 1 0 1.049685 2.481298 0.299493 15 6 0 0.647663 -0.730030 1.442591 16 1 0 0.085953 -1.229496 2.228372 17 6 0 0.646656 0.729204 1.442758 18 1 0 0.083828 1.227743 2.228317 19 8 0 -1.730641 -1.167581 -0.242911 20 8 0 -1.730495 1.167474 -0.243344 21 6 0 -2.383660 0.000093 0.334192 22 1 0 -2.202141 0.000264 1.416180 23 1 0 -3.433075 0.000108 0.013151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502436 0.000000 3 C 2.570555 2.817999 0.000000 4 C 1.543889 2.570651 1.502444 0.000000 5 H 1.106496 2.161926 3.342078 2.186444 0.000000 6 H 1.113889 2.108977 3.283817 2.171352 1.762974 7 H 2.186488 3.340731 2.161891 1.106511 2.303459 8 H 2.171349 3.285544 2.109129 1.113868 2.878645 9 C 2.933683 2.578303 3.231949 3.268016 2.785032 10 H 2.691914 2.508768 3.803516 3.422962 2.214611 11 C 3.269450 3.231790 2.578784 2.933126 3.296265 12 H 3.425093 3.803865 2.508867 2.691675 3.405723 13 H 3.536340 3.894826 1.088338 2.200766 4.194092 14 H 2.200836 1.088331 3.894757 3.536256 2.479858 15 C 2.915135 2.433646 1.345608 2.499305 3.800841 16 H 4.000808 3.385951 2.130759 3.494937 4.872773 17 C 2.499140 1.345607 2.433706 2.915477 3.329101 18 H 3.494812 2.130781 3.385954 4.001154 4.251964 19 O 4.336924 3.952871 3.008608 3.898721 4.560007 20 O 3.898613 3.007380 3.953634 4.335946 3.924927 21 C 4.671242 3.845324 3.846620 4.671009 4.885200 22 H 4.829955 3.809112 3.810645 4.830113 5.258575 23 H 5.650760 4.853051 4.854343 5.650429 5.739782 6 7 8 9 10 6 H 0.000000 7 H 2.880246 0.000000 8 H 2.250189 1.762929 0.000000 9 C 4.012356 3.292016 4.372840 0.000000 10 H 3.665392 3.400626 4.466334 1.067827 0.000000 11 C 4.374032 2.782158 4.011545 1.347089 2.246684 12 H 4.468366 2.212661 3.664090 2.246702 2.900605 13 H 4.218081 2.480488 2.574830 3.896217 4.570191 14 H 2.575821 4.192243 4.219770 2.913678 2.547711 15 C 3.572726 3.328504 3.081214 3.232164 3.879706 16 H 4.620915 4.251474 3.980146 3.935030 4.718723 17 C 3.079731 3.799740 3.575101 2.911843 3.289188 18 H 3.978849 4.871405 4.623681 3.488199 3.890359 19 O 5.398877 3.923204 4.888142 2.262488 3.322662 20 O 4.887845 4.556348 5.398675 1.404761 2.065705 21 C 5.688753 4.882699 5.689297 2.288100 3.258252 22 H 5.737560 5.256773 5.738988 2.996396 3.913747 23 H 6.692503 5.737058 6.692775 2.991387 3.880267 11 12 13 14 15 11 C 0.000000 12 H 1.067830 0.000000 13 H 2.914752 2.548106 0.000000 14 H 3.895540 4.570206 4.962717 0.000000 15 C 2.912062 3.288940 2.130527 3.432335 0.000000 16 H 3.488774 3.890081 2.494810 4.291776 1.087398 17 C 3.231638 3.879315 3.432357 2.130568 1.459234 18 H 3.933809 4.717652 4.291683 2.494922 2.183610 19 O 1.404741 2.065655 3.124877 4.619387 2.947660 20 O 2.262488 3.322668 4.620904 3.122532 3.478295 21 C 2.288086 3.258222 4.238561 4.236206 3.309161 22 H 2.996394 3.913729 4.242504 4.239916 2.942009 23 H 2.991358 3.880210 5.134082 5.131611 4.385069 16 17 18 19 20 16 H 0.000000 17 C 2.183593 0.000000 18 H 2.457240 1.087392 0.000000 19 O 3.067750 3.477185 3.890610 0.000000 20 O 3.892856 2.947179 3.066677 2.335055 0.000000 21 C 3.346459 3.308071 3.344148 1.457033 1.457035 22 H 2.721643 2.940698 2.718810 2.082969 2.082991 23 H 4.336207 4.384013 4.333896 2.080228 2.080220 21 22 23 21 C 0.000000 22 H 1.097108 0.000000 23 H 1.097424 1.866465 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8689808 1.0197239 0.9473373 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.5993880648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000157 0.000000 0.000031 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381770952355E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.72D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002352701 0.000046097 0.001263798 2 6 0.009479648 0.001734704 0.006743138 3 6 0.009472728 -0.001728613 0.006732265 4 6 0.002350561 -0.000038968 0.001277689 5 1 -0.000589234 -0.000077278 0.000238880 6 1 0.000357984 0.000001394 -0.000723164 7 1 -0.000587526 0.000076306 0.000242119 8 1 0.000355747 0.000001020 -0.000720011 9 6 -0.009225509 -0.000119109 -0.008246332 10 1 -0.000581448 0.000019568 -0.000442899 11 6 -0.009223829 0.000112130 -0.008241161 12 1 -0.000581620 -0.000020106 -0.000442792 13 1 0.001421358 -0.000239917 0.000964180 14 1 0.001421598 0.000241290 0.000966091 15 6 0.000629146 -0.000266959 0.000380998 16 1 -0.000173654 0.000034173 -0.000095875 17 6 0.000634316 0.000259856 0.000381146 18 1 -0.000173080 -0.000034855 -0.000096101 19 8 -0.002946246 0.000028318 -0.000589569 20 8 -0.002943058 -0.000030371 -0.000595395 21 6 -0.001337310 0.000000907 0.000751241 22 1 0.000049724 0.000000274 0.000031018 23 1 -0.000162998 0.000000139 0.000220736 ------------------------------------------------------------------- Cartesian Forces: Max 0.009479648 RMS 0.003016395 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002594388 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 3.09406 # 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 2.138292 0.772608 -0.562683 2 6 0 1.207130 1.411375 0.427994 3 6 0 1.208479 -1.411304 0.427409 4 6 0 2.137956 -0.771314 -0.564072 5 1 0 1.946611 1.152152 -1.584498 6 1 0 3.163768 1.125568 -0.309299 7 1 0 1.943865 -1.148989 -1.586141 8 1 0 3.163818 -1.125181 -0.313621 9 6 0 -0.758771 0.673064 -1.126177 10 1 0 -0.247724 1.450170 -1.650512 11 6 0 -0.758908 -0.673639 -1.125956 12 1 0 -0.248036 -1.451045 -1.650025 13 1 0 1.077253 -2.485935 0.315752 14 1 0 1.074577 2.485840 0.316368 15 6 0 0.648669 -0.730369 1.443224 16 1 0 0.083199 -1.229011 2.226933 17 6 0 0.647670 0.729531 1.443391 18 1 0 0.081085 1.227248 2.226875 19 8 0 -1.734063 -1.167549 -0.243696 20 8 0 -1.733913 1.167440 -0.244135 21 6 0 -2.385641 0.000094 0.335325 22 1 0 -2.200999 0.000269 1.416728 23 1 0 -3.436039 0.000110 0.017297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502175 0.000000 3 C 2.571830 2.822680 0.000000 4 C 1.543922 2.571918 1.502182 0.000000 5 H 1.106753 2.159666 3.341245 2.185773 0.000000 6 H 1.113726 2.110384 3.286582 2.171488 1.763040 7 H 2.185818 3.339907 2.159627 1.106767 2.301142 8 H 2.171482 3.288272 2.110532 1.113706 2.878014 9 C 2.953034 2.612532 3.260106 3.285303 2.785440 10 H 2.708420 2.537380 3.824437 3.436104 2.215464 11 C 3.286742 3.259962 2.612987 2.952469 3.295999 12 H 3.438242 3.824803 2.537469 2.708188 3.405496 13 H 3.537733 3.901088 1.088356 2.199797 4.195523 14 H 2.199860 1.088350 3.901024 3.537654 2.480415 15 C 2.915747 2.435084 1.344968 2.499778 3.794159 16 H 4.001480 3.386892 2.130204 3.495887 4.865106 17 C 2.499628 1.344967 2.435139 2.916058 3.321742 18 H 3.495774 2.130223 3.386894 4.001794 4.244101 19 O 4.342936 3.968959 3.027928 3.905403 4.552596 20 O 3.905296 3.026714 3.969705 4.341946 3.917023 21 C 4.676449 3.861128 3.862412 4.676208 4.876615 22 H 4.831565 3.818921 3.820448 4.831712 5.247558 23 H 5.657411 4.870252 4.871532 5.657075 5.732876 6 7 8 9 10 6 H 0.000000 7 H 2.879600 0.000000 8 H 2.250753 1.762997 0.000000 9 C 4.032166 3.291760 4.390972 0.000000 10 H 3.680013 3.400417 4.478653 1.067703 0.000000 11 C 4.392205 2.782572 4.031322 1.346703 2.246560 12 H 4.480724 2.213538 3.678710 2.246576 2.901215 13 H 4.217486 2.481056 2.569341 3.928030 4.595072 14 H 2.570314 4.193707 4.219156 2.954363 2.586448 15 C 3.583512 3.321118 3.093276 3.248436 3.889662 16 H 4.633187 4.243585 3.994422 3.945903 4.724627 17 C 3.091847 3.793022 3.585812 2.929837 3.300498 18 H 3.993176 4.863696 4.635869 3.500777 3.897684 19 O 5.408460 3.915311 4.898563 2.262261 3.322768 20 O 4.898294 4.548942 5.408207 1.404745 2.065573 21 C 5.698963 4.874121 5.699463 2.288140 3.258368 22 H 5.746842 5.245752 5.748217 2.999841 3.914774 23 H 6.703042 5.730167 6.703275 2.988003 3.879383 11 12 13 14 15 11 C 0.000000 12 H 1.067707 0.000000 13 H 2.955406 2.586826 0.000000 14 H 3.927375 4.595113 4.971775 0.000000 15 C 2.930048 3.300249 2.129998 3.434414 0.000000 16 H 3.501349 3.897412 2.494116 4.293391 1.087475 17 C 3.247906 3.889270 3.434433 2.130035 1.459900 18 H 3.944672 4.723550 4.293305 2.494217 2.183695 19 O 1.404727 2.065528 3.155095 4.642131 2.951989 20 O 2.262259 3.322773 4.643628 3.152771 3.482177 21 C 2.288127 3.258340 4.262906 4.260564 3.311806 22 H 2.999837 3.914761 4.259143 4.256554 2.941962 23 H 2.987976 3.879327 5.161328 5.158871 4.387677 16 17 18 19 20 16 H 0.000000 17 C 2.183679 0.000000 18 H 2.456260 1.087469 0.000000 19 O 3.067609 3.481067 3.890185 0.000000 20 O 3.892435 2.951516 3.066543 2.334989 0.000000 21 C 3.344257 3.310720 3.341946 1.457124 1.457127 22 H 2.717558 2.940655 2.714723 2.082988 2.083009 23 H 4.333389 4.386625 4.331081 2.080449 2.080441 21 22 23 21 C 0.000000 22 H 1.097053 0.000000 23 H 1.097486 1.866476 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8624898 1.0131376 0.9425938 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1258980467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000169 0.000000 0.000038 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.400865755299E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.31D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002309714 0.000031998 0.001189040 2 6 0.008561352 0.001339198 0.006033655 3 6 0.008555733 -0.001334200 0.006024904 4 6 0.002307957 -0.000025361 0.001201439 5 1 -0.000515708 -0.000070373 0.000234490 6 1 0.000318772 0.000007611 -0.000644664 7 1 -0.000514206 0.000069559 0.000237333 8 1 0.000316855 -0.000005449 -0.000641889 9 6 -0.008365757 -0.000081878 -0.007280280 10 1 -0.000581181 0.000013235 -0.000453195 11 6 -0.008364917 0.000075611 -0.007276485 12 1 -0.000581329 -0.000013746 -0.000453070 13 1 0.001310341 -0.000187440 0.000890885 14 1 0.001310593 0.000188669 0.000892613 15 6 0.000706970 -0.000199222 0.000396897 16 1 -0.000120901 0.000023269 -0.000073267 17 6 0.000712124 0.000192867 0.000397014 18 1 -0.000120221 -0.000023805 -0.000073377 19 8 -0.002964078 0.000046737 -0.000786230 20 8 -0.002961345 -0.000048540 -0.000791297 21 6 -0.001236736 0.000000888 0.000717423 22 1 0.000073128 0.000000233 0.000025281 23 1 -0.000157162 0.000000139 0.000232779 ------------------------------------------------------------------- Cartesian Forces: Max 0.008561352 RMS 0.002725224 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 = 0.000000153 at pt 68 Maximum DWI gradient std dev = 0.002847568 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 3.35195 # 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 2.142129 0.772611 -0.560703 2 6 0 1.220964 1.413359 0.437663 3 6 0 1.222304 -1.413280 0.437064 4 6 0 2.141790 -0.771307 -0.562072 5 1 0 1.936781 1.151013 -1.580559 6 1 0 3.170635 1.125992 -0.321354 7 1 0 1.934063 -1.147863 -1.582144 8 1 0 3.170645 -1.125562 -0.325627 9 6 0 -0.772283 0.672909 -1.137821 10 1 0 -0.259268 1.450366 -1.659504 11 6 0 -0.772419 -0.673495 -1.137594 12 1 0 -0.259582 -1.451251 -1.659014 13 1 0 1.102461 -2.490012 0.332834 14 1 0 1.099789 2.489940 0.333483 15 6 0 0.649920 -0.730636 1.443957 16 1 0 0.081136 -1.228657 2.225749 17 6 0 0.648929 0.729789 1.444124 18 1 0 0.079036 1.226884 2.225690 19 8 0 -1.737863 -1.167498 -0.244796 20 8 0 -1.737710 1.167386 -0.245241 21 6 0 -2.387663 0.000096 0.336523 22 1 0 -2.199278 0.000273 1.417233 23 1 0 -3.439205 0.000113 0.022108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501944 0.000000 3 C 2.572885 2.826639 0.000000 4 C 1.543918 2.572966 1.501952 0.000000 5 H 1.107005 2.157414 3.340191 2.185099 0.000000 6 H 1.113548 2.111848 3.289239 2.171683 1.763127 7 H 2.185144 3.338860 2.157371 1.107020 2.298878 8 H 2.171674 3.290894 2.111993 1.113528 2.877511 9 C 2.972676 2.646402 3.287982 3.302888 2.786329 10 H 2.726430 2.567209 3.845922 3.450401 2.217764 11 C 3.304333 3.287851 2.646837 2.972105 3.296182 12 H 3.452545 3.846304 2.567289 2.726205 3.406163 13 H 3.538930 3.906576 1.088383 2.198866 4.196930 14 H 2.198923 1.088377 3.906516 3.538858 2.481297 15 C 2.916351 2.436275 1.344418 2.500297 3.787388 16 H 4.002135 3.387729 2.129729 3.496772 4.857389 17 C 2.500162 1.344416 2.436323 2.916632 3.314317 18 H 3.496670 2.129745 3.387729 4.002416 4.236095 19 O 4.349501 3.985125 3.047610 3.912715 4.545631 20 O 3.912610 3.046409 3.985857 4.348498 3.909632 21 C 4.681966 3.876819 3.878092 4.681718 4.868329 22 H 4.832862 3.828109 3.829632 4.832997 5.236214 23 H 5.664602 4.887445 4.888715 5.664262 5.726635 6 7 8 9 10 6 H 0.000000 7 H 2.879082 0.000000 8 H 2.251558 1.763085 0.000000 9 C 4.051975 3.291951 4.409177 0.000000 10 H 3.695956 3.401099 4.492097 1.067603 0.000000 11 C 4.410450 2.783468 4.051100 1.346404 2.246441 12 H 4.494207 2.215859 3.694652 2.246455 2.901617 13 H 4.216727 2.481948 2.563723 3.959995 4.620638 14 H 2.564677 4.195146 4.218380 2.995161 2.626737 15 C 3.594078 3.313667 3.105068 3.264686 3.900623 16 H 4.645117 4.235554 4.008143 3.957004 4.731620 17 C 3.103689 3.786217 3.596303 2.947799 3.313089 18 H 4.006943 4.855939 4.647716 3.513522 3.906293 19 O 5.418422 3.907931 4.909353 2.262064 3.322778 20 O 4.909109 4.541982 5.418120 1.404726 2.065431 21 C 5.709213 4.865840 5.709670 2.288191 3.258446 22 H 5.755509 5.234404 5.756834 3.002841 3.915702 23 H 6.713833 5.723939 6.714029 2.985057 3.878538 11 12 13 14 15 11 C 0.000000 12 H 1.067607 0.000000 13 H 2.996176 2.627099 0.000000 14 H 3.959363 4.620706 4.979953 0.000000 15 C 2.948002 3.312840 2.129505 3.436226 0.000000 16 H 3.514091 3.906024 2.493441 4.294915 1.087538 17 C 3.264154 3.900230 3.436244 2.129538 1.460425 18 H 3.955767 4.730538 4.294836 2.493531 2.183781 19 O 1.404709 2.065392 3.185929 4.665140 2.957066 20 O 2.262062 3.322781 4.666616 3.183626 3.486639 21 C 2.288178 3.258420 4.287379 4.285050 3.314708 22 H 3.002837 3.915692 4.275386 4.272798 2.941576 23 H 2.985030 3.878484 5.188835 5.186392 4.390512 16 17 18 19 20 16 H 0.000000 17 C 2.183767 0.000000 18 H 2.455541 1.087533 0.000000 19 O 3.068565 3.485530 3.890692 0.000000 20 O 3.892944 2.956601 3.067508 2.334884 0.000000 21 C 3.342749 3.313627 3.340444 1.457205 1.457208 22 H 2.713716 2.940272 2.710883 2.083011 2.083031 23 H 4.331133 4.389464 4.328829 2.080653 2.080646 21 22 23 21 C 0.000000 22 H 1.097007 0.000000 23 H 1.097542 1.866493 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8562753 1.0063977 0.9377396 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6486305939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000182 0.000000 0.000049 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.418126143107E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.30D-06 Max=3.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.88D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.06D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002244809 0.000022405 0.001118199 2 6 0.007699909 0.001017645 0.005374162 3 6 0.007695378 -0.001013502 0.005367117 4 6 0.002243453 -0.000016368 0.001129137 5 1 -0.000443396 -0.000062809 0.000227594 6 1 0.000282991 0.000010710 -0.000566723 7 1 -0.000442073 0.000062120 0.000230064 8 1 0.000281371 -0.000008802 -0.000564294 9 6 -0.007561352 -0.000056313 -0.006401744 10 1 -0.000567775 0.000008903 -0.000447416 11 6 -0.007561076 0.000050705 -0.006398968 12 1 -0.000567916 -0.000009384 -0.000447288 13 1 0.001191684 -0.000140635 0.000811781 14 1 0.001191935 0.000141711 0.000813318 15 6 0.000793882 -0.000149624 0.000412748 16 1 -0.000077033 0.000015392 -0.000054106 17 6 0.000798857 0.000144067 0.000412920 18 1 -0.000076297 -0.000015810 -0.000054113 19 8 -0.002968733 0.000053411 -0.000952650 20 8 -0.002966335 -0.000054997 -0.000956997 21 6 -0.001136516 0.000000839 0.000684739 22 1 0.000094564 0.000000196 0.000019434 23 1 -0.000150333 0.000000138 0.000243085 ------------------------------------------------------------------- Cartesian Forces: Max 0.007699909 RMS 0.002457313 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 = 0.000000190 at pt 68 Maximum DWI gradient std dev = 0.003116096 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 3.60983 # 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 2.146253 0.772601 -0.558632 2 6 0 1.234747 1.415015 0.447192 3 6 0 1.236080 -1.414929 0.446581 4 6 0 2.145912 -0.771286 -0.559982 5 1 0 1.927453 1.149918 -1.576357 6 1 0 3.177480 1.126498 -0.333025 7 1 0 1.924761 -1.146780 -1.577888 8 1 0 3.177453 -1.126028 -0.337250 9 6 0 -0.785817 0.672788 -1.149170 10 1 0 -0.271678 1.450484 -1.669221 11 6 0 -0.785953 -0.673384 -1.148939 12 1 0 -0.271995 -1.451380 -1.668729 13 1 0 1.127749 -2.493625 0.349988 14 1 0 1.125081 2.493577 0.350668 15 6 0 0.651474 -0.730847 1.444805 16 1 0 0.079757 -1.228406 2.224822 17 6 0 0.650492 0.729990 1.444973 18 1 0 0.077674 1.226625 2.224763 19 8 0 -1.742077 -1.167437 -0.246232 20 8 0 -1.741920 1.167323 -0.246683 21 6 0 -2.389719 0.000097 0.337792 22 1 0 -2.196911 0.000277 1.417686 23 1 0 -3.442580 0.000116 0.027652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501739 0.000000 3 C 2.573744 2.829945 0.000000 4 C 1.543887 2.573817 1.501746 0.000000 5 H 1.107251 2.155195 3.338970 2.184437 0.000000 6 H 1.113360 2.113336 3.291759 2.171917 1.763232 7 H 2.184482 3.337643 2.155148 1.107265 2.296700 8 H 2.171905 3.293380 2.113477 1.113341 2.877119 9 C 2.992613 2.679916 3.315577 3.320772 2.787826 10 H 2.745783 2.598034 3.867887 3.465749 2.221518 11 C 3.322223 3.315460 2.680334 2.992037 3.296921 12 H 3.467900 3.868283 2.598106 2.745565 3.407764 13 H 3.539939 3.911312 1.088416 2.197988 4.198301 14 H 2.198040 1.088411 3.911258 3.539874 2.482467 15 C 2.916930 2.437245 1.343943 2.500830 3.780585 16 H 4.002755 3.388458 2.129322 3.497583 4.849677 17 C 2.500709 1.343942 2.437289 2.917182 3.306871 18 H 3.497491 2.129335 3.388457 4.003006 4.228011 19 O 4.356656 4.001422 3.067680 3.920693 4.539253 20 O 3.920588 3.066491 4.002140 4.355640 3.902901 21 C 4.687791 3.892393 3.893655 4.687535 4.860456 22 H 4.833776 3.836616 3.838134 4.833900 5.224590 23 H 5.672347 4.904625 4.905886 5.672004 5.721201 6 7 8 9 10 6 H 0.000000 7 H 2.878677 0.000000 8 H 2.252530 1.763193 0.000000 9 C 4.071814 3.292698 4.427467 0.000000 10 H 3.713095 3.402715 4.506558 1.067522 0.000000 11 C 4.428780 2.784972 4.070910 1.346173 2.246328 12 H 4.508707 2.219633 3.711790 2.246340 2.901864 13 H 4.215826 2.483128 2.558105 3.991915 4.646676 14 H 2.559039 4.196548 4.217463 3.035839 2.668132 15 C 3.604320 3.306196 3.116482 3.280961 3.912490 16 H 4.656613 4.227446 4.021245 3.968322 4.739571 17 C 3.115150 3.779379 3.606473 2.965777 3.326817 18 H 4.020087 4.848188 4.659132 3.526440 3.916028 19 O 5.428785 3.901209 4.920546 2.261893 3.322722 20 O 4.920327 4.535607 5.428434 1.404700 2.065287 21 C 5.719482 4.857972 5.719899 2.288246 3.258500 22 H 5.763457 5.222775 5.764733 3.005363 3.916454 23 H 6.724881 5.718521 6.725042 2.982581 3.877830 11 12 13 14 15 11 C 0.000000 12 H 1.067526 0.000000 13 H 3.036826 2.668478 0.000000 14 H 3.991305 4.646770 4.987203 0.000000 15 C 2.965975 3.326569 2.129049 3.437783 0.000000 16 H 3.527005 3.915761 2.492803 4.296314 1.087589 17 C 3.280428 3.912096 3.437798 2.129079 1.460837 18 H 3.967083 4.738487 4.296242 2.492882 2.183867 19 O 1.404685 2.065251 3.217166 4.688273 2.962988 20 O 2.261889 3.322725 4.689729 3.214884 3.491778 21 C 2.288233 3.258476 4.311773 4.309458 3.317923 22 H 3.005359 3.916448 4.291025 4.288438 2.940846 23 H 2.982556 3.877777 5.216374 5.213944 4.393621 16 17 18 19 20 16 H 0.000000 17 C 2.183854 0.000000 18 H 2.455032 1.087584 0.000000 19 O 3.070652 3.490671 3.892151 0.000000 20 O 3.894401 2.962532 3.069607 2.334759 0.000000 21 C 3.341918 3.316848 3.339620 1.457278 1.457281 22 H 2.710046 2.939546 2.707220 2.083039 2.083059 23 H 4.329398 4.392580 4.327102 2.080842 2.080835 21 22 23 21 C 0.000000 22 H 1.096971 0.000000 23 H 1.097590 1.866517 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8503253 0.9995032 0.9327630 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1673009235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000196 0.000000 0.000063 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.433677561704E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.54D-07 Max=5.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002165217 0.000016413 0.001053823 2 6 0.006895349 0.000761519 0.004763424 3 6 0.006891714 -0.000758045 0.004757742 4 6 0.002164241 -0.000011032 0.001063350 5 1 -0.000374064 -0.000055249 0.000218501 6 1 0.000251014 0.000011772 -0.000491185 7 1 -0.000372900 0.000054663 0.000220622 8 1 0.000249663 -0.000010108 -0.000489073 9 6 -0.006815129 -0.000038704 -0.005611145 10 1 -0.000545173 0.000005890 -0.000430517 11 6 -0.006815216 0.000033701 -0.005609104 12 1 -0.000545313 -0.000006339 -0.000430395 13 1 0.001070572 -0.000100606 0.000730309 14 1 0.001070814 0.000101532 0.000731655 15 6 0.000885020 -0.000113262 0.000429749 16 1 -0.000040312 0.000009934 -0.000037572 17 6 0.000889683 0.000108517 0.000430034 18 1 -0.000039561 -0.000010259 -0.000037496 19 8 -0.002959717 0.000052382 -0.001088403 20 8 -0.002957560 -0.000053792 -0.001092075 21 6 -0.001039127 0.000000776 0.000652983 22 1 0.000113368 0.000000161 0.000013455 23 1 -0.000142585 0.000000137 0.000251320 ------------------------------------------------------------------- Cartesian Forces: Max 0.006895349 RMS 0.002212551 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 = 0.000000209 at pt 68 Maximum DWI gradient std dev = 0.003376548 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 3.86772 # 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 2.150669 0.772580 -0.556454 2 6 0 1.248458 1.416380 0.456563 3 6 0 1.249783 -1.416288 0.455942 4 6 0 2.150326 -0.771255 -0.557785 5 1 0 1.918747 1.148877 -1.571906 6 1 0 3.184317 1.127058 -0.344191 7 1 0 1.916080 -1.145750 -1.573385 8 1 0 3.184255 -1.126548 -0.348370 9 6 0 -0.799375 0.672693 -1.160231 10 1 0 -0.284845 1.450546 -1.679523 11 6 0 -0.799511 -0.673299 -1.159996 12 1 0 -0.285166 -1.451453 -1.679028 13 1 0 1.152892 -2.496769 0.367049 14 1 0 1.150229 2.496743 0.367760 15 6 0 0.653393 -0.731012 1.445789 16 1 0 0.079076 -1.228235 2.224166 17 6 0 0.652421 0.730145 1.445957 18 1 0 0.077011 1.226446 2.224110 19 8 0 -1.746740 -1.167374 -0.248020 20 8 0 -1.746580 1.167258 -0.248476 21 6 0 -2.391808 0.000099 0.339137 22 1 0 -2.193840 0.000281 1.418073 23 1 0 -3.446167 0.000120 0.033990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501555 0.000000 3 C 2.574429 2.832669 0.000000 4 C 1.543836 2.574494 1.501562 0.000000 5 H 1.107488 2.153029 3.337626 2.183799 0.000000 6 H 1.113166 2.114820 3.294123 2.172177 1.763357 7 H 2.183843 3.336303 2.152977 1.107501 2.294629 8 H 2.172163 3.295712 2.114958 1.113148 2.876824 9 C 3.012853 2.713064 3.342889 3.338962 2.790056 10 H 2.766342 2.629648 3.890248 3.482062 2.226747 11 C 3.340418 3.342783 2.713466 3.012274 3.298321 12 H 3.484219 3.890658 2.629715 2.766130 3.410340 13 H 3.540771 3.915339 1.088452 2.197178 4.199620 14 H 2.197223 1.088448 3.915291 3.540712 2.483882 15 C 2.917466 2.438025 1.343534 2.501348 3.773803 16 H 4.003324 3.389080 2.128975 3.498308 4.842025 17 C 2.501240 1.343533 2.438063 2.917689 3.299457 18 H 3.498226 2.128986 3.389078 4.003546 4.219922 19 O 4.364441 4.017889 3.088150 3.929375 4.533595 20 O 3.929270 3.086972 4.018595 4.363414 3.896976 21 C 4.693922 3.907835 3.909089 4.693659 4.853108 22 H 4.834249 3.844379 3.845894 4.834363 5.212736 23 H 5.680659 4.921774 4.923028 5.680313 5.716716 6 7 8 9 10 6 H 0.000000 7 H 2.878367 0.000000 8 H 2.253611 1.763320 0.000000 9 C 4.091720 3.294105 4.445863 0.000000 10 H 3.731332 3.405304 4.521951 1.067455 0.000000 11 C 4.447214 2.787210 4.090791 1.345992 2.246221 12 H 4.524138 2.224882 3.730027 2.246232 2.901999 13 H 4.214816 2.484550 2.552599 4.023608 4.672991 14 H 2.553513 4.197896 4.216438 3.076178 2.710227 15 C 3.614143 3.298757 3.127415 3.297312 3.925183 16 H 4.667589 4.219334 4.033661 3.979867 4.748378 17 C 3.126127 3.772565 3.616229 2.983828 3.341567 18 H 4.032542 4.840501 4.670032 3.539556 3.926768 19 O 5.439576 3.895293 4.932185 2.261742 3.322625 20 O 4.931989 4.529952 5.439178 1.404667 2.065143 21 C 5.729759 4.850630 5.730138 2.288303 3.258539 22 H 5.770596 5.210917 5.771826 3.007378 3.916967 23 H 6.736195 5.714050 6.736325 2.980608 3.877347 11 12 13 14 15 11 C 0.000000 12 H 1.067459 0.000000 13 H 3.077140 2.710559 0.000000 14 H 4.023020 4.673110 4.993513 0.000000 15 C 2.984021 3.341319 2.128633 3.439098 0.000000 16 H 3.540116 3.926502 2.492217 4.297566 1.087631 17 C 3.296780 3.924790 3.439112 2.128659 1.461158 18 H 3.978630 4.747294 4.297502 2.492285 2.183950 19 O 1.404654 2.065111 3.248610 4.711408 2.969855 20 O 2.261737 3.322628 4.712844 3.246348 3.497690 21 C 2.288291 3.258517 4.335900 4.333598 3.321513 22 H 3.007375 3.916964 4.305871 4.303286 2.939777 23 H 2.980584 3.877295 5.243732 5.241315 4.397058 16 17 18 19 20 16 H 0.000000 17 C 2.183938 0.000000 18 H 2.454681 1.087626 0.000000 19 O 3.073924 3.496585 3.894594 0.000000 20 O 3.896840 2.969407 3.072893 2.334632 0.000000 21 C 3.341766 3.320444 3.339478 1.457346 1.457350 22 H 2.706507 2.938482 2.703690 2.083071 2.083090 23 H 4.328170 4.396022 4.325885 2.081015 2.081008 21 22 23 21 C 0.000000 22 H 1.096948 0.000000 23 H 1.097628 1.866550 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8446256 0.9924534 0.9276528 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6814511686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000210 0.000000 0.000079 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447651098297E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.16D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.13D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=4.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002076344 0.000013003 0.000996422 2 6 0.006147273 0.000561415 0.004199995 3 6 0.006144369 -0.000558472 0.004195393 4 6 0.002075702 -0.000008288 0.001004608 5 1 -0.000308882 -0.000048088 0.000207515 6 1 0.000222954 0.000011604 -0.000419348 7 1 -0.000307861 0.000047590 0.000209315 8 1 0.000221843 -0.000010172 -0.000417525 9 6 -0.006128140 -0.000026577 -0.004906043 10 1 -0.000516374 0.000003757 -0.000406247 11 6 -0.006128436 0.000022123 -0.004904510 12 1 -0.000516515 -0.000004175 -0.000406133 13 1 0.000950931 -0.000067722 0.000649093 14 1 0.000951160 0.000068509 0.000650254 15 6 0.000975419 -0.000086462 0.000448653 16 1 -0.000009365 0.000006316 -0.000022991 17 6 0.000979675 0.000082508 0.000449067 18 1 -0.000008634 -0.000006567 -0.000022852 19 8 -0.002936053 0.000046967 -0.001193791 20 8 -0.002934055 -0.000048239 -0.001196835 21 6 -0.000946436 0.000000706 0.000621509 22 1 0.000129041 0.000000130 0.000007289 23 1 -0.000133960 0.000000135 0.000257161 ------------------------------------------------------------------- Cartesian Forces: Max 0.006147273 RMS 0.001990302 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 = 0.000000215 at pt 68 Maximum DWI gradient std dev = 0.003608937 at pt 71 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 4.12560 # 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 2.155382 0.772554 -0.554153 2 6 0 1.262062 1.417491 0.465749 3 6 0 1.263381 -1.417392 0.465118 4 6 0 2.155039 -0.771219 -0.555466 5 1 0 1.910782 1.147895 -1.567226 6 1 0 3.191163 1.127649 -0.354729 7 1 0 1.908141 -1.144778 -1.568655 8 1 0 3.191069 -1.127101 -0.358865 9 6 0 -0.812958 0.672618 -1.171012 10 1 0 -0.298669 1.450567 -1.690283 11 6 0 -0.813095 -0.673233 -1.170773 12 1 0 -0.298993 -1.451485 -1.689786 13 1 0 1.177674 -2.499454 0.383856 14 1 0 1.175015 2.499450 0.384597 15 6 0 0.655738 -0.731140 1.446934 16 1 0 0.079119 -1.228120 2.223807 17 6 0 0.654776 0.730265 1.447103 18 1 0 0.077075 1.226325 2.223755 19 8 0 -1.751883 -1.167315 -0.250175 20 8 0 -1.751720 1.167197 -0.250636 21 6 0 -2.393926 0.000100 0.340563 22 1 0 -2.190018 0.000284 1.418382 23 1 0 -3.449965 0.000123 0.041174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501388 0.000000 3 C 2.574965 2.834883 0.000000 4 C 1.543774 2.575022 1.501394 0.000000 5 H 1.107712 2.150932 3.336202 2.183190 0.000000 6 H 1.112971 2.116276 3.296320 2.172452 1.763500 7 H 2.183233 3.334883 2.150876 1.107726 2.292675 8 H 2.172436 3.297879 2.116411 1.112953 2.876609 9 C 3.033405 2.745821 3.369903 3.357464 2.793141 10 H 2.787985 2.661851 3.912920 3.499260 2.233478 11 C 3.358925 3.369809 2.746210 3.032824 3.300483 12 H 3.501424 3.913342 2.661914 2.787780 3.413928 13 H 3.541442 3.918709 1.088488 2.196443 4.200871 14 H 2.196484 1.088484 3.918666 3.541390 2.485491 15 C 2.917940 2.438640 1.343181 2.501822 3.767103 16 H 4.003826 3.389598 2.128682 3.498937 4.834497 17 C 2.501726 1.343180 2.438673 2.918137 3.292134 18 H 3.498863 2.128690 3.389597 4.004021 4.211908 19 O 4.372895 4.034555 3.109020 3.938798 4.528789 20 O 3.938694 3.107851 4.035250 4.371858 3.892005 21 C 4.700363 3.923126 3.924372 4.700094 4.846401 22 H 4.834232 3.851343 3.852855 4.834337 5.200714 23 H 5.689550 4.938866 4.940113 5.689202 5.713312 6 7 8 9 10 6 H 0.000000 7 H 2.878140 0.000000 8 H 2.254754 1.763465 0.000000 9 C 4.111734 3.296275 4.464393 0.000000 10 H 3.750587 3.408903 4.538207 1.067399 0.000000 11 C 4.465780 2.790303 4.110782 1.345851 2.246120 12 H 4.540429 2.231632 3.749282 2.246130 2.902052 13 H 4.213730 2.486167 2.547302 4.054906 4.699394 14 H 2.548195 4.199174 4.215339 3.115970 2.752639 15 C 3.623460 3.291411 3.137769 3.313796 3.938638 16 H 4.677960 4.211299 4.045322 3.991666 4.757960 17 C 3.136523 3.765834 3.625481 3.002014 3.357243 18 H 4.044238 4.832940 4.680331 3.552913 3.938421 19 O 5.450825 3.890331 4.944311 2.261608 3.322506 20 O 4.944137 4.525150 5.450384 1.404625 2.065003 21 C 5.740037 4.843929 5.740380 2.288362 3.258573 22 H 5.776849 5.198891 5.778037 3.008868 3.917182 23 H 6.747787 5.710661 6.747889 2.979169 3.877163 11 12 13 14 15 11 C 0.000000 12 H 1.067403 0.000000 13 H 3.116908 2.752957 0.000000 14 H 4.054340 4.699537 4.998905 0.000000 15 C 3.002202 3.356995 2.128259 3.440192 0.000000 16 H 3.553466 3.938155 2.491693 4.298658 1.087663 17 C 3.313265 3.938245 3.440203 2.128282 1.461405 18 H 3.990432 4.756878 4.298601 2.491751 2.184026 19 O 1.404614 2.064974 3.280075 4.734430 2.977762 20 O 2.261604 3.322508 4.735848 3.277834 3.504466 21 C 2.288350 3.258552 4.359584 4.357296 3.325541 22 H 3.008865 3.917182 4.319755 4.317174 2.938389 23 H 2.979145 3.877114 5.270708 5.268302 4.400876 16 17 18 19 20 16 H 0.000000 17 C 2.184015 0.000000 18 H 2.454445 1.087659 0.000000 19 O 3.078450 3.503365 3.898067 0.000000 20 O 3.900306 2.977323 3.077434 2.334512 0.000000 21 C 3.342318 3.324478 3.340043 1.457412 1.457416 22 H 2.703086 2.937099 2.700280 2.083106 2.083125 23 H 4.327460 4.399845 4.325187 2.081172 2.081166 21 22 23 21 C 0.000000 22 H 1.096937 0.000000 23 H 1.097657 1.866592 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8391601 0.9852483 0.9223993 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1905652197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000227 0.000000 0.000098 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460179736060E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.09D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=3.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001982133 0.000011204 0.000945179 2 6 0.005455263 0.000407896 0.003682585 3 6 0.005452946 -0.000405383 0.003678841 4 6 0.001981761 -0.000007128 0.000952109 5 1 -0.000248643 -0.000041500 0.000194906 6 1 0.000198724 0.000010763 -0.000352142 7 1 -0.000247756 0.000041079 0.000196413 8 1 0.000197821 -0.000009544 -0.000350585 9 6 -0.005500021 -0.000018254 -0.004282102 10 1 -0.000483654 0.000002220 -0.000377427 11 6 -0.005500430 0.000014290 -0.004280920 12 1 -0.000483793 -0.000002608 -0.000377321 13 1 0.000835661 -0.000041842 0.000570119 14 1 0.000835875 0.000042503 0.000571109 15 6 0.001060360 -0.000066498 0.000469735 16 1 0.000016784 0.000004034 -0.000009898 17 6 0.001064144 0.000063289 0.000470267 18 1 0.000017468 -0.000004225 -0.000009718 19 8 -0.002896722 0.000039655 -0.001269638 20 8 -0.002894827 -0.000040819 -0.001272116 21 6 -0.000859822 0.000000634 0.000589416 22 1 0.000141223 0.000000102 0.000000874 23 1 -0.000124497 0.000000133 0.000260312 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500430 RMS 0.001789586 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 = 0.000000212 at pt 68 Maximum DWI gradient std dev = 0.003794629 at pt 71 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 4.38347 # 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 2.160402 0.772525 -0.551712 2 6 0 1.275519 1.418382 0.474717 3 6 0 1.276833 -1.418277 0.474077 4 6 0 2.160058 -0.771180 -0.553008 5 1 0 1.903679 1.146973 -1.562344 6 1 0 3.198039 1.128252 -0.364519 7 1 0 1.901062 -1.143866 -1.563726 8 1 0 3.197915 -1.127669 -0.368613 9 6 0 -0.826565 0.672558 -1.181520 10 1 0 -0.313051 1.450558 -1.701385 11 6 0 -0.826704 -0.673183 -1.181279 12 1 0 -0.313380 -1.451487 -1.700885 13 1 0 1.201885 -2.501703 0.400246 14 1 0 1.199230 2.501720 0.401015 15 6 0 0.658570 -0.731238 1.448267 16 1 0 0.079928 -1.228043 2.223782 17 6 0 0.657617 0.730355 1.448437 18 1 0 0.077904 1.226242 2.223735 19 8 0 -1.757533 -1.167263 -0.252706 20 8 0 -1.757366 1.167143 -0.253171 21 6 0 -2.396075 0.000102 0.342070 22 1 0 -2.185418 0.000287 1.418592 23 1 0 -3.453969 0.000128 0.049236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501235 0.000000 3 C 2.575373 2.836659 0.000000 4 C 1.543706 2.575424 1.501241 0.000000 5 H 1.107924 2.148922 3.334734 2.182613 0.000000 6 H 1.112777 2.117681 3.298346 2.172735 1.763662 7 H 2.182655 3.333417 2.148861 1.107937 2.290841 8 H 2.172716 3.299877 2.117814 1.112759 2.876462 9 C 3.054280 2.778153 3.396598 3.376289 2.797200 10 H 2.810596 2.694441 3.935808 3.517266 2.241738 11 C 3.377755 3.396514 2.778531 3.053698 3.303508 12 H 3.519436 3.936241 2.694502 2.810398 3.418558 13 H 3.541969 3.921483 1.088522 2.195791 4.202036 14 H 2.195827 1.088519 3.921445 3.541924 2.487240 15 C 2.918341 2.439116 1.342877 2.502232 3.760551 16 H 4.004249 3.390019 2.128436 3.499461 4.827164 17 C 2.502147 1.342876 2.439144 2.918514 3.284972 18 H 3.499395 2.128442 3.390017 4.004418 4.204061 19 O 4.382054 4.051433 3.130271 3.948997 4.524965 20 O 3.948893 3.129110 4.052117 4.381006 3.888134 21 C 4.707118 3.938237 3.939476 4.706845 4.840453 22 H 4.833694 3.857457 3.858965 4.833790 5.188601 23 H 5.699026 4.955859 4.957101 5.698677 5.711115 6 7 8 9 10 6 H 0.000000 7 H 2.877980 0.000000 8 H 2.255925 1.763629 0.000000 9 C 4.131899 3.299307 4.483088 0.000000 10 H 3.770789 3.413544 4.555263 1.067353 0.000000 11 C 4.484509 2.794372 4.130925 1.345741 2.246025 12 H 4.557521 2.239910 3.769483 2.246034 2.902046 13 H 4.212609 2.487922 2.542293 4.085649 4.725701 14 H 2.543165 4.200366 4.214206 3.155011 2.795000 15 C 3.632189 3.284228 3.147457 3.330472 3.952795 16 H 4.687648 4.203431 4.056160 4.003760 4.768257 17 C 3.146248 3.759254 3.634149 3.020399 3.373762 18 H 4.055108 4.825576 4.689951 3.566566 3.950916 19 O 5.462562 3.886469 4.956961 2.261490 3.322377 20 O 4.956808 4.521329 5.462078 1.404576 2.064871 21 C 5.750313 4.837986 5.750622 2.288424 3.258607 22 H 5.782161 5.186774 5.783309 3.009819 3.917053 23 H 6.759665 5.708479 6.759740 2.978284 3.877343 11 12 13 14 15 11 C 0.000000 12 H 1.067356 0.000000 13 H 3.155927 2.795305 0.000000 14 H 4.085104 4.725867 5.003423 0.000000 15 C 3.020582 3.373515 2.127930 3.441085 0.000000 16 H 3.567112 3.950649 2.491241 4.299587 1.087688 17 C 3.329945 3.952405 3.441094 2.127950 1.461593 18 H 4.002531 4.767178 4.299537 2.491290 2.184091 19 O 1.404566 2.064845 3.311378 4.757230 2.986801 20 O 2.261486 3.322378 4.758629 3.309156 3.512191 21 C 2.288412 3.258588 4.382662 4.380386 3.330072 22 H 3.009816 3.917054 4.332528 4.329950 2.936711 23 H 2.978261 3.877295 5.297107 5.294712 4.405129 16 17 18 19 20 16 H 0.000000 17 C 2.184080 0.000000 18 H 2.454286 1.087685 0.000000 19 O 3.084306 3.511095 3.902622 0.000000 20 O 3.904851 2.986368 3.083305 2.334407 0.000000 21 C 3.343616 3.329016 3.341355 1.457476 1.457480 22 H 2.699799 2.935427 2.697007 2.083146 2.083165 23 H 4.327294 4.404104 4.325035 2.081314 2.081307 21 22 23 21 C 0.000000 22 H 1.096939 0.000000 23 H 1.097676 1.866644 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8339120 0.9778898 0.9169957 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6941758147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000246 0.000000 0.000119 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471395449115E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.73D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001885283 0.000010240 0.000898535 2 6 0.004818977 0.000292114 0.003210168 3 6 0.004817130 -0.000289952 0.003207110 4 6 0.001885103 -0.000006747 0.000904308 5 1 -0.000193882 -0.000035521 0.000180964 6 1 0.000178103 0.000009612 -0.000290268 7 1 -0.000193122 0.000035171 0.000182209 8 1 0.000177378 -0.000008586 -0.000288956 9 6 -0.004929274 -0.000012579 -0.003733725 10 1 -0.000448757 0.000001095 -0.000346202 11 6 -0.004929732 0.000009047 -0.003732788 12 1 -0.000448894 -0.000001454 -0.000346104 13 1 0.000726862 -0.000022462 0.000494903 14 1 0.000727060 0.000023010 0.000495737 15 6 0.001135633 -0.000051347 0.000492716 16 1 0.000038775 0.000002670 0.000001957 17 6 0.001138919 0.000048813 0.000493329 18 1 0.000039393 -0.000002814 0.000002158 19 8 -0.002840961 0.000032151 -0.001317252 20 8 -0.002839124 -0.000033233 -0.001319228 21 6 -0.000780290 0.000000564 0.000555717 22 1 0.000149680 0.000000078 -0.000005825 23 1 -0.000114261 0.000000130 0.000260534 ------------------------------------------------------------------- Cartesian Forces: Max 0.004929732 RMS 0.001609178 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 = 0.000000203 at pt 68 Maximum DWI gradient std dev = 0.003917204 at pt 71 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 4.64134 # 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 2.165735 0.772495 -0.549116 2 6 0 1.288781 1.419086 0.483430 3 6 0 1.290090 -1.418975 0.482781 4 6 0 2.165391 -0.771141 -0.550397 5 1 0 1.897552 1.146112 -1.557293 6 1 0 3.204966 1.128853 -0.373442 7 1 0 1.894959 -1.143013 -1.558633 8 1 0 3.204815 -1.128235 -0.377498 9 6 0 -0.840193 0.672510 -1.191764 10 1 0 -0.327897 1.450529 -1.712722 11 6 0 -0.840333 -0.673145 -1.191521 12 1 0 -0.328230 -1.451470 -1.712219 13 1 0 1.225325 -2.503549 0.416061 14 1 0 1.222675 2.503585 0.416857 15 6 0 0.661940 -0.731312 1.449820 16 1 0 0.081543 -1.227988 2.224132 17 6 0 0.660996 0.730422 1.449992 18 1 0 0.079539 1.226183 2.224092 19 8 0 -1.763705 -1.167222 -0.255613 20 8 0 -1.763534 1.167100 -0.256082 21 6 0 -2.398254 0.000103 0.343651 22 1 0 -2.180031 0.000290 1.418682 23 1 0 -3.458169 0.000132 0.058186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501093 0.000000 3 C 2.575676 2.838062 0.000000 4 C 1.543637 2.575721 1.501099 0.000000 5 H 1.108121 2.147013 3.333255 2.182072 0.000000 6 H 1.112589 2.119016 3.300196 2.173018 1.763840 7 H 2.182113 3.331940 2.146949 1.108134 2.289128 8 H 2.172997 3.301701 2.119147 1.112571 2.876371 9 C 3.075483 2.810014 3.422940 3.395440 2.802349 10 H 2.834062 2.727218 3.958809 3.536000 2.251544 11 C 3.396910 3.422866 2.810382 3.074901 3.307492 12 H 3.538175 3.959253 2.727277 2.833870 3.424258 13 H 3.542372 3.923726 1.088552 2.195222 4.203099 14 H 2.195254 1.088549 3.923693 3.542333 2.489068 15 C 2.918660 2.439477 1.342616 2.502562 3.754222 16 H 4.004584 3.390350 2.128230 3.499878 4.820106 17 C 2.502488 1.342615 2.439501 2.918811 3.278053 18 H 3.499818 2.128234 3.390348 4.004731 4.196481 19 O 4.391940 4.068518 3.151867 3.959996 4.522244 20 O 3.959890 3.150714 4.069191 4.390882 3.885504 21 C 4.714193 3.953134 3.954367 4.713915 4.835377 22 H 4.832620 3.862685 3.864190 4.832709 5.176488 23 H 5.709085 4.972704 4.973943 5.708735 5.710235 6 7 8 9 10 6 H 0.000000 7 H 2.877876 0.000000 8 H 2.257092 1.763809 0.000000 9 C 4.152253 3.303297 4.501978 0.000000 10 H 3.791868 3.419253 4.573063 1.067313 0.000000 11 C 4.503431 2.799529 4.151260 1.345655 2.245936 12 H 4.575353 2.249733 3.790563 2.245945 2.901998 13 H 4.211488 2.489755 2.537637 4.115679 4.751730 14 H 2.538491 4.201452 4.213075 3.193105 2.836953 15 C 3.640257 3.277288 3.156398 3.347400 3.967603 16 H 4.696580 4.195832 4.066111 4.016197 4.779217 17 C 3.155225 3.752899 3.642162 3.039046 3.391050 18 H 4.065089 4.818490 4.698820 3.580578 3.964195 19 O 5.474809 3.883847 4.970168 2.261386 3.322248 20 O 4.970032 4.518609 5.474285 1.404521 2.064748 21 C 5.760587 4.832915 5.760867 2.288490 3.258647 22 H 5.786498 5.174658 5.787608 3.010229 3.916540 23 H 6.771829 5.707614 6.771882 2.977963 3.877933 11 12 13 14 15 11 C 0.000000 12 H 1.067317 0.000000 13 H 3.194000 2.837248 0.000000 14 H 4.115154 4.751918 5.007134 0.000000 15 C 3.039225 3.390804 2.127648 3.441801 0.000000 16 H 3.581116 3.963927 2.490866 4.300357 1.087708 17 C 3.346876 3.967216 3.441809 2.127665 1.461734 18 H 4.014975 4.778143 4.300314 2.490906 2.184142 19 O 1.404511 2.064724 3.342336 4.779697 2.997044 20 O 2.261382 3.322249 4.781078 3.340132 3.520936 21 C 2.288479 3.258629 4.404979 4.402715 3.335171 22 H 3.010227 3.916544 4.344065 4.341492 2.934793 23 H 2.977941 3.877886 5.322744 5.320359 4.409870 16 17 18 19 20 16 H 0.000000 17 C 2.184131 0.000000 18 H 2.454173 1.087705 0.000000 19 O 3.091564 3.519846 3.908308 0.000000 20 O 3.910526 2.996618 3.090578 2.334322 0.000000 21 C 3.345715 3.334121 3.343469 1.457538 1.457542 22 H 2.696689 2.933515 2.693912 2.083189 2.083207 23 H 4.327720 4.408851 4.325475 2.081440 2.081433 21 22 23 21 C 0.000000 22 H 1.096956 0.000000 23 H 1.097684 1.866705 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8288642 0.9703835 0.9114392 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1919618084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000266 0.000000 0.000141 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481426807478E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001787449 0.000009549 0.000854681 2 6 0.004238122 0.000206181 0.002781917 3 6 0.004236649 -0.000204310 0.002779412 4 6 0.001787379 -0.000006570 0.000859401 5 1 -0.000144968 -0.000030126 0.000166047 6 1 0.000160767 0.000008378 -0.000234235 7 1 -0.000144331 0.000029844 0.000167064 8 1 0.000160187 -0.000007527 -0.000233149 9 6 -0.004413476 -0.000008744 -0.003254524 10 1 -0.000413040 0.000000263 -0.000314213 11 6 -0.004413949 0.000005589 -0.003253766 12 1 -0.000413172 -0.000000593 -0.000314123 13 1 0.000626025 -0.000008835 0.000424601 14 1 0.000626204 0.000009285 0.000425295 15 6 0.001197765 -0.000039558 0.000516687 16 1 0.000056997 0.000001902 0.000012652 17 6 0.001200549 0.000037617 0.000517336 18 1 0.000057536 -0.000002008 0.000012856 19 8 -0.002768439 0.000025497 -0.001338405 20 8 -0.002766634 -0.000026515 -0.001339946 21 6 -0.000708551 0.000000497 0.000519543 22 1 0.000154303 0.000000056 -0.000012791 23 1 -0.000103373 0.000000127 0.000257661 ------------------------------------------------------------------- Cartesian Forces: Max 0.004413949 RMS 0.001447652 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003966262 at pt 71 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.89920 # 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 2.171384 0.772466 -0.546358 2 6 0 1.301796 1.419634 0.491848 3 6 0 1.303101 -1.419517 0.491192 4 6 0 2.171041 -0.771104 -0.547626 5 1 0 1.892505 1.145313 -1.552115 6 1 0 3.211966 1.129438 -0.381394 7 1 0 1.889933 -1.142221 -1.553415 8 1 0 3.211791 -1.128789 -0.385415 9 6 0 -0.853834 0.672472 -1.201754 10 1 0 -0.343109 1.450484 -1.724192 11 6 0 -0.853975 -0.673116 -1.201508 12 1 0 -0.343447 -1.451438 -1.723686 13 1 0 1.247808 -2.505031 0.431151 14 1 0 1.245163 2.505085 0.431971 15 6 0 0.665892 -0.731366 1.451625 16 1 0 0.084004 -1.227945 2.224901 17 6 0 0.664956 0.730471 1.451799 18 1 0 0.082020 1.226137 2.224868 19 8 0 -1.770404 -1.167191 -0.258889 20 8 0 -1.770229 1.167066 -0.259362 21 6 0 -2.400468 0.000105 0.345295 22 1 0 -2.173883 0.000291 1.418625 23 1 0 -3.462546 0.000137 0.067998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500961 0.000000 3 C 2.575892 2.839152 0.000000 4 C 1.543571 2.575932 1.500967 0.000000 5 H 1.108302 2.145221 3.331795 2.181567 0.000000 6 H 1.112408 2.120263 3.301870 2.173296 1.764033 7 H 2.181607 3.330482 2.145153 1.108315 2.287536 8 H 2.173274 3.303352 2.120392 1.112390 2.876324 9 C 3.097012 2.841351 3.448891 3.414917 2.808685 10 H 2.858265 2.759981 3.981814 3.555378 2.262899 11 C 3.416391 3.448827 2.841711 3.096430 3.312516 12 H 3.557559 3.982269 2.760040 2.858080 3.431040 13 H 3.542669 3.925505 1.088578 2.194735 4.204044 14 H 2.194763 1.088575 3.925477 3.542636 2.490909 15 C 2.918896 2.439743 1.342393 2.502809 3.748194 16 H 4.004832 3.390599 2.128061 3.500190 4.813406 17 C 2.502743 1.342392 2.439764 2.919027 3.271463 18 H 3.500137 2.128063 3.390598 4.004959 4.189271 19 O 4.402568 4.085790 3.173755 3.971805 4.520731 20 O 3.971698 3.172608 4.086453 4.401500 3.884238 21 C 4.721591 3.967782 3.969009 4.721309 4.831282 22 H 4.831021 3.867013 3.868514 4.831102 5.164483 23 H 5.719711 4.989346 4.990581 5.719362 5.710759 6 7 8 9 10 6 H 0.000000 7 H 2.877818 0.000000 8 H 2.258230 1.764005 0.000000 9 C 4.172832 3.308327 4.521089 0.000000 10 H 3.813756 3.426042 4.591545 1.067279 0.000000 11 C 4.522572 2.805873 4.171821 1.345588 2.245854 12 H 4.593868 2.261104 3.812451 2.245862 2.901922 13 H 4.210404 2.491601 2.533387 4.144852 4.777303 14 H 2.534222 4.202420 4.211981 3.230064 2.878164 15 C 3.647608 3.270679 3.164532 3.364631 3.983010 16 H 4.704697 4.188604 4.075124 4.029030 4.790798 17 C 3.163389 3.746847 3.649462 3.058010 3.409037 18 H 4.074128 4.811766 4.706880 3.595011 3.978208 19 O 5.487578 3.882587 4.983949 2.261295 3.322124 20 O 4.983831 4.517097 5.487017 1.404459 2.064636 21 C 5.770864 4.828824 5.771116 2.288561 3.258696 22 H 5.789853 5.162650 5.790929 3.010107 3.915621 23 H 6.784274 5.708151 6.784307 2.978201 3.878961 11 12 13 14 15 11 C 0.000000 12 H 1.067283 0.000000 13 H 3.230941 2.878450 0.000000 14 H 4.144345 4.777511 5.010116 0.000000 15 C 3.058186 3.408792 2.127411 3.442363 0.000000 16 H 3.595541 3.977939 2.490568 4.300977 1.087723 17 C 3.364112 3.982626 3.442370 2.127426 1.461838 18 H 4.027816 4.789729 4.300941 2.490600 2.184177 19 O 1.404451 2.064614 3.372770 4.801723 3.008544 20 O 2.261290 3.322125 4.803087 3.370582 3.530751 21 C 2.288551 3.258679 4.426397 4.424145 3.340895 22 H 3.010105 3.915627 4.354275 4.351706 2.932700 23 H 2.978181 3.878914 5.347446 5.345069 4.415147 16 17 18 19 20 16 H 0.000000 17 C 2.184168 0.000000 18 H 2.454083 1.087720 0.000000 19 O 3.100279 3.529668 3.915168 0.000000 20 O 3.917374 3.008124 3.099309 2.334257 0.000000 21 C 3.348675 3.339851 3.346445 1.457600 1.457604 22 H 2.693826 2.931427 2.691063 2.083234 2.083252 23 H 4.328791 4.414132 4.326559 2.081551 2.081544 21 22 23 21 C 0.000000 22 H 1.096987 0.000000 23 H 1.097681 1.866775 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8240005 0.9627387 0.9057316 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6838326207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000288 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490396880163E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.65D-08 Max=8.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001689555 0.000008783 0.000811995 2 6 0.003712220 0.000143397 0.002397097 3 6 0.003711046 -0.000141772 0.002395045 4 6 0.001689514 -0.000006243 0.000815768 5 1 -0.000102140 -0.000025269 0.000150526 6 1 0.000146277 0.000007194 -0.000184427 7 1 -0.000101626 0.000025054 0.000151344 8 1 0.000145814 -0.000006498 -0.000183550 9 6 -0.003949466 -0.000006190 -0.002837730 10 1 -0.000377562 -0.000000356 -0.000282702 11 6 -0.003949938 0.000003362 -0.002837103 12 1 -0.000377688 0.000000053 -0.000282621 13 1 0.000534171 -0.000000062 0.000360091 14 1 0.000534329 0.000000429 0.000360662 15 6 0.001244149 -0.000030116 0.000540151 16 1 0.000071713 0.000001490 0.000022142 17 6 0.001246446 0.000028682 0.000540788 18 1 0.000072168 -0.000001566 0.000022336 19 8 -0.002679406 0.000020225 -0.001335314 20 8 -0.002677617 -0.000021192 -0.001336482 21 6 -0.000645041 0.000000435 0.000480274 22 1 0.000155116 0.000000038 -0.000019919 23 1 -0.000092032 0.000000122 0.000251630 ------------------------------------------------------------------- Cartesian Forces: Max 0.003949938 RMS 0.001303429 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 = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003942940 at pt 71 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 5.15706 # 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 2.177349 0.772440 -0.543436 2 6 0 1.314514 1.420053 0.499937 3 6 0 1.315815 -1.419931 0.499274 4 6 0 2.177005 -0.771069 -0.544691 5 1 0 1.888620 1.144576 -1.546855 6 1 0 3.219057 1.129996 -0.388293 7 1 0 1.886065 -1.141490 -1.548121 8 1 0 3.218860 -1.129320 -0.392283 9 6 0 -0.867476 0.672440 -1.211495 10 1 0 -0.358594 1.450430 -1.735703 11 6 0 -0.867619 -0.673095 -1.211247 12 1 0 -0.358937 -1.451396 -1.735194 13 1 0 1.269174 -2.506194 0.445384 14 1 0 1.266534 2.506265 0.446227 15 6 0 0.670455 -0.731406 1.453711 16 1 0 0.087338 -1.227906 2.226128 17 6 0 0.669526 0.730507 1.453888 18 1 0 0.085372 1.226094 2.226103 19 8 0 -1.777621 -1.167169 -0.262517 20 8 0 -1.777441 1.167042 -0.262993 21 6 0 -2.402724 0.000106 0.346980 22 1 0 -2.167029 0.000293 1.418392 23 1 0 -3.467079 0.000142 0.078611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500838 0.000000 3 C 2.576038 2.839984 0.000000 4 C 1.543509 2.576073 1.500843 0.000000 5 H 1.108468 2.143559 3.330382 2.181100 0.000000 6 H 1.112238 2.121408 3.303367 2.173565 1.764241 7 H 2.181138 3.329071 2.143487 1.108481 2.286067 8 H 2.173541 3.304828 2.121534 1.112220 2.876313 9 C 3.118856 2.872108 3.474408 3.434707 2.816282 10 H 2.883085 2.792543 4.004714 3.575309 2.275781 11 C 3.436186 3.474352 2.872461 3.118274 3.318646 12 H 3.577496 4.005180 2.792603 2.882906 3.438903 13 H 3.542878 3.926887 1.088599 2.194325 4.204860 14 H 2.194349 1.088597 3.926863 3.542851 2.492702 15 C 2.919055 2.439933 1.342203 2.502974 3.742544 16 H 4.004999 3.390779 2.127923 3.500406 4.807150 17 C 2.502916 1.342202 2.439951 2.919168 3.265288 18 H 3.500359 2.127924 3.390778 4.005108 4.182531 19 O 4.413931 4.103212 3.195866 3.984418 4.520510 20 O 3.984309 3.194724 4.103865 4.412853 3.884431 21 C 4.729313 3.982148 3.983369 4.729028 4.828256 22 H 4.828934 3.870455 3.871953 4.829009 5.152704 23 H 5.730877 5.005726 5.006959 5.730528 5.712738 6 7 8 9 10 6 H 0.000000 7 H 2.877797 0.000000 8 H 2.259319 1.764214 0.000000 9 C 4.193659 3.314461 4.540440 0.000000 10 H 3.836376 3.433909 4.610647 1.067250 0.000000 11 C 4.541951 2.813477 4.192631 1.345535 2.245778 12 H 4.613001 2.274000 3.835072 2.245786 2.901827 13 H 4.209387 2.493398 2.529574 4.173037 4.802254 14 H 2.530393 4.203255 4.210956 3.265724 2.918329 15 C 3.654199 3.264487 3.171813 3.382209 3.998964 16 H 4.711960 4.181847 4.083164 4.042306 4.802962 17 C 3.170699 3.741176 3.656009 3.077339 3.427654 18 H 4.082191 4.805488 4.714092 3.609922 3.992911 19 O 5.500871 3.882787 4.998309 2.261214 3.322009 20 O 4.998206 4.516874 5.500274 1.404394 2.064536 21 C 5.781150 4.825801 5.781377 2.288638 3.258753 22 H 5.792259 5.150868 5.793304 3.009473 3.914288 23 H 6.796983 5.710142 6.796999 2.978975 3.880431 11 12 13 14 15 11 C 0.000000 12 H 1.067254 0.000000 13 H 3.266583 2.918607 0.000000 14 H 4.172548 4.802482 5.012459 0.000000 15 C 3.077511 3.427411 2.127219 3.442796 0.000000 16 H 3.610445 3.992641 2.490343 4.301462 1.087734 17 C 3.381695 3.998585 3.442802 2.127232 1.461913 18 H 4.041100 4.801900 4.301432 2.490369 2.184197 19 O 1.404387 2.064516 3.402510 4.823206 3.021325 20 O 2.261209 3.322010 4.824554 3.400337 3.541662 21 C 2.288628 3.258738 4.446803 4.444562 3.347296 22 H 3.009472 3.914295 4.363108 4.360545 2.930519 23 H 2.978955 3.880386 5.371065 5.368694 4.421000 16 17 18 19 20 16 H 0.000000 17 C 2.184188 0.000000 18 H 2.454001 1.087731 0.000000 19 O 3.110485 3.540586 3.923224 0.000000 20 O 3.925417 3.020908 3.109527 2.334211 0.000000 21 C 3.352554 3.346259 3.350339 1.457660 1.457664 22 H 2.691297 2.929252 2.688549 2.083282 2.083299 23 H 4.330567 4.419991 4.328347 2.081646 2.081640 21 22 23 21 C 0.000000 22 H 1.097030 0.000000 23 H 1.097667 1.866854 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8193057 0.9549697 0.8998799 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1699816868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000311 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498421333515E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.33D-08 Max=8.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001591958 0.000007811 0.000769208 2 6 0.003240458 0.000098260 0.002054850 3 6 0.003239529 -0.000096842 0.002053173 4 6 0.001591872 -0.000005639 0.000772136 5 1 -0.000065505 -0.000020922 0.000134856 6 1 0.000134128 0.000006125 -0.000141070 7 1 -0.000065113 0.000020772 0.000135507 8 1 0.000133752 -0.000005566 -0.000140388 9 6 -0.003533573 -0.000004514 -0.002476485 10 1 -0.000343142 -0.000000811 -0.000252575 11 6 -0.003534044 0.000001968 -0.002475969 12 1 -0.000343264 0.000000533 -0.000252504 13 1 0.000451935 0.000004851 0.000302002 14 1 0.000452070 -0.000004554 0.000302466 15 6 0.001273155 -0.000022396 0.000561175 16 1 0.000083123 0.000001274 0.000030323 17 6 0.001274995 0.000021385 0.000561757 18 1 0.000083492 -0.000001326 0.000030495 19 8 -0.002574716 0.000016489 -0.001310632 20 8 -0.002572937 -0.000017414 -0.001311492 21 6 -0.000589940 0.000000375 0.000437680 22 1 0.000152285 0.000000022 -0.000027018 23 1 -0.000080519 0.000000118 0.000242504 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534044 RMS 0.001174817 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 = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003869643 at pt 71 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 5.41492 # 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 2.183619 0.772416 -0.540354 2 6 0 1.326891 1.420367 0.507666 3 6 0 1.328189 -1.420239 0.506996 4 6 0 2.183274 -0.771037 -0.541598 5 1 0 1.885945 1.143901 -1.541564 6 1 0 3.226255 1.130520 -0.394084 7 1 0 1.883406 -1.140819 -1.542798 8 1 0 3.226037 -1.129819 -0.398048 9 6 0 -0.881108 0.672415 -1.220996 10 1 0 -0.374261 1.450369 -1.747175 11 6 0 -0.881253 -0.673079 -1.220746 12 1 0 -0.374610 -1.451348 -1.746663 13 1 0 1.289299 -2.507086 0.458657 14 1 0 1.286662 2.507172 0.459520 15 6 0 0.675641 -0.731434 1.456102 16 1 0 0.091556 -1.227864 2.227844 17 6 0 0.674719 0.730531 1.456281 18 1 0 0.089606 1.226050 2.227826 19 8 0 -1.785332 -1.167156 -0.266469 20 8 0 -1.785146 1.167026 -0.266947 21 6 0 -2.405034 0.000108 0.348679 22 1 0 -2.159564 0.000294 1.417952 23 1 0 -3.471741 0.000148 0.089922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500722 0.000000 3 C 2.576129 2.840606 0.000000 4 C 1.543454 2.576160 1.500728 0.000000 5 H 1.108617 2.142036 3.329040 2.180671 0.000000 6 H 1.112081 2.122439 3.304690 2.173819 1.764459 7 H 2.180708 3.327729 2.141961 1.108630 2.284722 8 H 2.173795 3.306134 2.122564 1.112063 2.876331 9 C 3.140991 2.902234 3.499450 3.454790 2.825181 10 H 2.908400 2.824735 4.027408 3.595699 2.290138 11 C 3.456274 3.499404 2.902581 3.140409 3.325918 12 H 3.597894 4.027884 2.824796 2.908226 3.447825 13 H 3.543016 3.927938 1.088616 2.193984 4.205541 14 H 2.194005 1.088615 3.927918 3.542994 2.494390 15 C 2.919144 2.440062 1.342041 2.503065 3.737341 16 H 4.005092 3.390899 2.127812 3.500541 4.801410 17 C 2.503015 1.342041 2.440078 2.919241 3.259604 18 H 3.500499 2.127812 3.390898 4.005186 4.176348 19 O 4.426005 4.120739 3.218122 3.997804 4.521629 20 O 3.997694 3.216983 4.121381 4.424916 3.886141 21 C 4.737359 3.996208 3.997425 4.737070 4.826363 22 H 4.826424 3.873061 3.874555 4.826493 5.141276 23 H 5.742538 5.021793 5.023025 5.742190 5.716181 6 7 8 9 10 6 H 0.000000 7 H 2.877806 0.000000 8 H 2.260343 1.764435 0.000000 9 C 4.214745 3.321733 4.560037 0.000000 10 H 3.859647 3.442831 4.630298 1.067226 0.000000 11 C 4.561575 2.822381 4.213701 1.345494 2.245707 12 H 4.632682 2.288367 3.858342 2.245715 2.901717 13 H 4.208461 2.495089 2.526215 4.200134 4.826445 14 H 2.527020 4.203952 4.210024 3.299954 2.957195 15 C 3.660013 3.258787 3.178224 3.400164 4.015413 16 H 4.718350 4.175648 4.090220 4.056061 4.815672 17 C 3.177134 3.735954 3.661785 3.097061 3.446833 18 H 4.089267 4.799728 4.720438 3.625351 4.008257 19 O 5.514672 3.884500 5.013235 2.261142 3.321904 20 O 5.013146 4.517988 5.514040 1.404327 2.064450 21 C 5.791454 4.823910 5.791658 2.288717 3.258819 22 H 5.793784 5.139434 5.794801 3.008362 3.912550 23 H 6.809930 5.713596 6.809932 2.980240 3.882325 11 12 13 14 15 11 C 0.000000 12 H 1.067229 0.000000 13 H 3.300798 2.957467 0.000000 14 H 4.199661 4.826691 5.014258 0.000000 15 C 3.097231 3.446594 2.127067 3.443122 0.000000 16 H 3.625868 4.007987 2.490184 4.301830 1.087742 17 C 3.399654 4.015039 3.443127 2.127078 1.461965 18 H 4.054863 4.814616 4.301805 2.490205 2.184202 19 O 1.404320 2.064431 3.431410 4.844058 3.035373 20 O 2.261138 3.321905 4.845390 3.429249 3.553663 21 C 2.288708 3.258804 4.466118 4.463886 3.354414 22 H 3.008361 3.912558 4.370567 4.368009 2.928356 23 H 2.980221 3.882281 5.393485 5.391120 4.427464 16 17 18 19 20 16 H 0.000000 17 C 2.184193 0.000000 18 H 2.453916 1.087740 0.000000 19 O 3.122177 3.552595 3.932472 0.000000 20 O 3.934653 3.034959 3.121229 2.334182 0.000000 21 C 3.357400 3.353383 3.355198 1.457719 1.457722 22 H 2.689208 2.927093 2.686474 2.083330 2.083347 23 H 4.333106 4.426457 4.330896 2.081728 2.081721 21 22 23 21 C 0.000000 22 H 1.097086 0.000000 23 H 1.097643 1.866941 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8147660 0.9470952 0.8938961 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6509009866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000334 0.000000 0.000208 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505606746342E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.03D-08 Max=8.37D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001494728 0.000006640 0.000725512 2 6 0.002821472 0.000066379 0.001754009 3 6 0.002820750 -0.000065137 0.001752648 4 6 0.001494529 -0.000004774 0.000727688 5 1 -0.000035023 -0.000017072 0.000119506 6 1 0.000123775 0.000005191 -0.000104221 7 1 -0.000034754 0.000016986 0.000120017 8 1 0.000123460 -0.000004752 -0.000103721 9 6 -0.003161813 -0.000003428 -0.002164116 10 1 -0.000310389 -0.000001136 -0.000224445 11 6 -0.003162282 0.000001123 -0.002163691 12 1 -0.000310509 0.000000882 -0.000224387 13 1 0.000379594 0.000006922 0.000250715 14 1 0.000379702 -0.000006680 0.000251085 15 6 0.001284157 -0.000016043 0.000577689 16 1 0.000091423 0.000001153 0.000037074 17 6 0.001285575 0.000015378 0.000578184 18 1 0.000091709 -0.000001186 0.000037216 19 8 -0.002455842 0.000014192 -0.001267402 20 8 -0.002454073 -0.000015079 -0.001268007 21 6 -0.000543127 0.000000321 0.000391969 22 1 0.000146123 0.000000008 -0.000033808 23 1 -0.000069183 0.000000113 0.000230486 ------------------------------------------------------------------- Cartesian Forces: Max 0.003162282 RMS 0.001060072 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 = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003791422 at pt 71 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 5.67278 # 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 2.190176 0.772395 -0.537124 2 6 0 1.338896 1.420597 0.515017 3 6 0 1.340191 -1.420465 0.514342 4 6 0 2.189831 -0.771009 -0.538359 5 1 0 1.884494 1.143290 -1.536285 6 1 0 3.233566 1.131004 -0.398755 7 1 0 1.881964 -1.140208 -1.537492 8 1 0 3.233330 -1.130281 -0.402700 9 6 0 -0.894714 0.672394 -1.230263 10 1 0 -0.390029 1.450303 -1.758541 11 6 0 -0.894860 -0.673069 -1.230012 12 1 0 -0.390384 -1.451295 -1.758027 13 1 0 1.308107 -2.507754 0.470904 14 1 0 1.305474 2.507854 0.471785 15 6 0 0.681445 -0.731452 1.458813 16 1 0 0.096647 -1.227819 2.230063 17 6 0 0.680529 0.730547 1.458994 18 1 0 0.094711 1.226003 2.230052 19 8 0 -1.793497 -1.167149 -0.270708 20 8 0 -1.793305 1.167016 -0.271188 21 6 0 -2.407413 0.000109 0.350358 22 1 0 -2.151616 0.000294 1.417275 23 1 0 -3.476506 0.000154 0.101793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500615 0.000000 3 C 2.576177 2.841063 0.000000 4 C 1.543404 2.576205 1.500620 0.000000 5 H 1.108751 2.140658 3.327788 2.180281 0.000000 6 H 1.111939 2.123351 3.305845 2.174058 1.764687 7 H 2.180317 3.326476 2.140581 1.108764 2.283500 8 H 2.174032 3.307275 2.123475 1.111922 2.876369 9 C 3.163383 2.931693 3.523990 3.475134 2.835381 10 H 2.934089 2.856419 4.049811 3.616455 2.305885 11 C 3.476624 3.523951 2.932035 3.162799 3.334332 12 H 3.618659 4.050297 2.856484 2.933920 3.457760 13 H 3.543098 3.928720 1.088630 2.193704 4.206085 14 H 2.193721 1.088629 3.928703 3.543081 2.495926 15 C 2.919176 2.440145 1.341905 2.503096 3.732639 16 H 4.005127 3.390969 2.127725 3.500609 4.796242 17 C 2.503052 1.341905 2.440158 2.919260 3.254471 18 H 3.500571 2.127724 3.390970 4.005208 4.170787 19 O 4.438746 4.138319 3.240444 4.011916 4.524094 20 O 4.011804 3.239306 4.138951 4.437645 3.889375 21 C 4.745722 4.009954 4.011167 4.745429 4.825635 22 H 4.823586 3.874920 3.876411 4.823648 5.130316 23 H 5.754638 5.037510 5.038742 5.754291 5.721047 6 7 8 9 10 6 H 0.000000 7 H 2.877839 0.000000 8 H 2.261289 1.764665 0.000000 9 C 4.236086 3.330143 4.579873 0.000000 10 H 3.883479 3.452761 4.650424 1.067205 0.000000 11 C 4.581438 2.832581 4.235026 1.345463 2.245641 12 H 4.652838 2.304121 3.882172 2.245649 2.901598 13 H 4.207644 2.496628 2.523311 4.226078 4.849774 14 H 2.524103 4.204509 4.209202 3.332673 2.994579 15 C 3.665055 3.253640 3.183773 3.418507 4.032304 16 H 4.723875 4.170073 4.096308 4.070315 4.828888 17 C 3.182703 3.731233 3.666794 3.117190 3.466507 18 H 4.095371 4.794541 4.725927 3.641322 4.024197 19 O 5.528948 3.887735 5.028695 2.261078 3.321810 20 O 5.028619 4.520444 5.528284 1.404259 2.064378 21 C 5.801788 4.823179 5.801970 2.288797 3.258889 22 H 5.794537 5.128466 5.795529 3.006822 3.910438 23 H 6.823081 5.718468 6.823071 2.981935 3.884600 11 12 13 14 15 11 C 0.000000 12 H 1.067208 0.000000 13 H 3.333505 2.994848 0.000000 14 H 4.225619 4.850037 5.015609 0.000000 15 C 3.117359 3.466273 2.126950 3.443362 0.000000 16 H 3.641834 4.023929 2.490083 4.302099 1.087748 17 C 3.418002 4.031936 3.443366 2.126960 1.461999 18 H 4.069124 4.827838 4.302078 2.490099 2.184193 19 O 1.404253 2.064360 3.459358 4.864213 3.050641 20 O 2.261074 3.321811 4.865531 3.457209 3.566717 21 C 2.288789 3.258876 4.484306 4.482082 3.362276 22 H 3.006822 3.910447 4.376713 4.374161 2.926331 23 H 2.981917 3.884557 5.414644 5.412281 4.434558 16 17 18 19 20 16 H 0.000000 17 C 2.184185 0.000000 18 H 2.453823 1.087746 0.000000 19 O 3.135312 3.565659 3.942881 0.000000 20 O 3.945049 3.050227 3.134371 2.334165 0.000000 21 C 3.363245 3.361249 3.361055 1.457775 1.457779 22 H 2.687671 2.925073 2.684950 2.083377 2.083394 23 H 4.336458 4.433554 4.334257 2.081795 2.081789 21 22 23 21 C 0.000000 22 H 1.097152 0.000000 23 H 1.097608 1.867036 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8103696 0.9391376 0.8877962 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1273435821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000356 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.512049270438E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.94D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.77D-08 Max=8.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001397862 0.000005373 0.000680545 2 6 0.002453166 0.000044298 0.001492898 3 6 0.002452628 -0.000043203 0.001491811 4 6 0.001397496 -0.000003759 0.000682052 5 1 -0.000010494 -0.000013705 0.000104915 6 1 0.000114692 0.000004386 -0.000073741 7 1 -0.000010347 0.000013680 0.000105313 8 1 0.000114416 -0.000004053 -0.000073411 9 6 -0.002830050 -0.000002730 -0.001894310 10 1 -0.000279727 -0.000001356 -0.000198676 11 6 -0.002830529 0.000000632 -0.001893969 12 1 -0.000279843 0.000001123 -0.000198629 13 1 0.000317079 0.000007109 0.000206348 14 1 0.000317159 -0.000006913 0.000206638 15 6 0.001277480 -0.000010884 0.000587834 16 1 0.000096835 0.000001074 0.000042303 17 6 0.001278517 0.000010498 0.000588218 18 1 0.000097043 -0.000001091 0.000042411 19 8 -0.002324817 0.000013067 -0.001208947 20 8 -0.002323062 -0.000013919 -0.001209345 21 6 -0.000504179 0.000000269 0.000343786 22 1 0.000137082 -0.000000003 -0.000039965 23 1 -0.000058408 0.000000107 0.000215921 ------------------------------------------------------------------- Cartesian Forces: Max 0.002830529 RMS 0.000957462 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 = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003768430 at pt 71 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 5.93064 # 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 2.196996 0.772377 -0.533763 2 6 0 1.350512 1.420763 0.521987 3 6 0 1.351805 -1.420626 0.521306 4 6 0 2.196648 -0.770983 -0.534993 5 1 0 1.884231 1.142740 -1.531060 6 1 0 3.240991 1.131444 -0.402335 7 1 0 1.881706 -1.139657 -1.532245 8 1 0 3.240737 -1.130703 -0.406266 9 6 0 -0.908279 0.672377 -1.239306 10 1 0 -0.405827 1.450233 -1.769752 11 6 0 -0.908428 -0.673061 -1.239053 12 1 0 -0.406189 -1.451238 -1.769236 13 1 0 1.325581 -2.508246 0.482107 14 1 0 1.322951 2.508358 0.483003 15 6 0 0.687844 -0.731463 1.461845 16 1 0 0.102578 -1.227768 2.232787 17 6 0 0.686932 0.730556 1.462027 18 1 0 0.100652 1.225951 2.232781 19 8 0 -1.802067 -1.167145 -0.275190 20 8 0 -1.801869 1.167009 -0.275671 21 6 0 -2.409883 0.000110 0.351977 22 1 0 -2.143343 0.000294 1.416338 23 1 0 -3.481350 0.000160 0.114054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500516 0.000000 3 C 2.576194 2.841389 0.000000 4 C 1.543360 2.576219 1.500521 0.000000 5 H 1.108870 2.139428 3.326639 2.179929 0.000000 6 H 1.111813 2.124144 3.306841 2.174277 1.764921 7 H 2.179965 3.325325 2.139348 1.108883 2.282399 8 H 2.174250 3.308260 2.124267 1.111796 2.876424 9 C 3.185989 2.960469 3.548013 3.495700 2.846836 10 H 2.960042 2.887501 4.071861 3.637487 2.322906 11 C 3.497197 3.547982 2.960806 3.185403 3.343853 12 H 3.639702 4.072357 2.887571 2.959876 3.468642 13 H 3.543140 3.929290 1.088642 2.193474 4.206498 14 H 2.193490 1.088642 3.929276 3.543126 2.497278 15 C 2.919165 2.440193 1.341791 2.503080 3.728466 16 H 4.005117 3.391002 2.127658 3.500627 4.791674 17 C 2.503042 1.341790 2.440204 2.919238 3.249922 18 H 3.500593 2.127656 3.391003 4.005186 4.165882 19 O 4.452091 4.155902 3.262755 4.026682 4.527867 20 O 4.026570 3.261618 4.156523 4.450977 3.894088 21 C 4.754395 4.023398 4.024608 4.754097 4.826060 22 H 4.820534 3.876161 3.877648 4.820590 5.119931 23 H 5.767114 5.052862 5.054095 5.766766 5.727247 6 7 8 9 10 6 H 0.000000 7 H 2.877891 0.000000 8 H 2.262151 1.764901 0.000000 9 C 4.257665 3.339654 4.599933 0.000000 10 H 3.907780 3.463632 4.670948 1.067188 0.000000 11 C 4.601524 2.844032 4.256588 1.345438 2.245579 12 H 4.673392 2.321144 3.906469 2.245587 2.901471 13 H 4.206944 2.497983 2.520843 4.250853 4.872186 14 H 2.521625 4.204930 4.208500 3.363861 3.030381 15 C 3.669353 3.249076 3.188494 3.437236 4.049585 16 H 4.728571 4.165155 4.101471 4.085071 4.842569 17 C 3.187440 3.727043 3.671066 3.137720 3.486611 18 H 4.100548 4.789955 4.730594 3.657837 4.040680 19 O 5.543656 3.892444 5.044639 2.261021 3.321727 20 O 5.044576 4.524202 5.542960 1.404193 2.064322 21 C 5.812167 4.823598 5.812330 2.288873 3.258962 22 H 5.794664 5.118070 5.795633 3.004916 3.907998 23 H 6.836398 5.724670 6.836376 2.983983 3.887194 11 12 13 14 15 11 C 0.000000 12 H 1.067191 0.000000 13 H 3.364683 3.030649 0.000000 14 H 4.250407 4.872464 5.016604 0.000000 15 C 3.137889 3.486383 2.126864 3.443535 0.000000 16 H 3.658347 4.040417 2.490029 4.302288 1.087753 17 C 3.436736 4.049223 3.443538 2.126872 1.462020 18 H 4.083886 4.841525 4.302271 2.490041 2.184172 19 O 1.404187 2.064305 3.486292 4.883638 3.067046 20 O 2.261018 3.321728 4.884942 3.484150 3.580758 21 C 2.288866 3.258949 4.501386 4.499169 3.370894 22 H 3.004917 3.908008 4.381666 4.379120 2.924579 23 H 2.983966 3.887152 5.434533 5.432171 4.442296 16 17 18 19 20 16 H 0.000000 17 C 2.184164 0.000000 18 H 2.453720 1.087751 0.000000 19 O 3.149809 3.579709 3.954386 0.000000 20 O 3.956542 3.066629 3.148871 2.334154 0.000000 21 C 3.370102 3.369871 3.367921 1.457829 1.457833 22 H 2.686798 2.923325 2.684088 2.083423 2.083440 23 H 4.340665 4.441294 4.338468 2.081851 2.081845 21 22 23 21 C 0.000000 22 H 1.097227 0.000000 23 H 1.097565 1.867138 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8061066 0.9311209 0.8815987 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6002380410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000377 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000090 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517833828926E-01 A.U. after 11 cycles NFock= 10 Conv=0.21D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.53D-08 Max=7.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.79D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001301462 0.000004142 0.000634340 2 6 0.002132624 0.000029319 0.001269190 3 6 0.002132257 -0.000028346 0.001268340 4 6 0.001300881 -0.000002738 0.000635255 5 1 0.000008455 -0.000010845 0.000091448 6 1 0.000106426 0.000003679 -0.000049297 7 1 0.000008481 0.000010881 0.000091754 8 1 0.000106170 -0.000003441 -0.000049128 9 6 -0.002534171 -0.000002275 -0.001661243 10 1 -0.000251404 -0.000001489 -0.000175419 11 6 -0.002534663 0.000000356 -0.001660980 12 1 -0.000251520 0.000001276 -0.000175385 13 1 0.000264002 0.000006239 0.000168758 14 1 0.000264051 -0.000006077 0.000168977 15 6 0.001254286 -0.000006823 0.000590275 16 1 0.000099621 0.000001011 0.000045974 17 6 0.001254975 0.000006657 0.000590534 18 1 0.000099756 -0.000001015 0.000046045 19 8 -0.002184116 0.000012768 -0.001138729 20 8 -0.002182378 -0.000013588 -0.001138961 21 6 -0.000472364 0.000000222 0.000294134 22 1 0.000125728 -0.000000013 -0.000045164 23 1 -0.000048558 0.000000101 0.000199281 ------------------------------------------------------------------- Cartesian Forces: Max 0.002534663 RMS 0.000865345 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 = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003851732 at pt 36 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 6.18850 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.204047 0.772361 -0.530294 2 6 0 1.361745 1.420880 0.528585 3 6 0 1.363037 -1.420737 0.527900 4 6 0 2.203695 -0.770960 -0.531520 5 1 0 1.885084 1.142252 -1.525919 6 1 0 3.248525 1.131838 -0.404892 7 1 0 1.882554 -1.139163 -1.527085 8 1 0 3.248253 -1.131084 -0.408819 9 6 0 -0.921793 0.672362 -1.248136 10 1 0 -0.421604 1.450160 -1.780775 11 6 0 -0.921945 -0.673057 -1.247882 12 1 0 -0.421974 -1.451179 -1.780257 13 1 0 1.341763 -2.508600 0.492291 14 1 0 1.339134 2.508723 0.493200 15 6 0 0.694801 -0.731469 1.465190 16 1 0 0.109295 -1.227710 2.235996 17 6 0 0.693892 0.730561 1.465374 18 1 0 0.107376 1.225894 2.235993 19 8 0 -1.810983 -1.167143 -0.279866 20 8 0 -1.810777 1.167003 -0.280347 21 6 0 -2.412469 0.000112 0.353495 22 1 0 -2.134921 0.000294 1.415122 23 1 0 -3.486254 0.000167 0.126515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500424 0.000000 3 C 2.576190 2.841618 0.000000 4 C 1.543322 2.576211 1.500429 0.000000 5 H 1.108975 2.138341 3.325601 2.179615 0.000000 6 H 1.111704 2.124821 3.307690 2.174476 1.765158 7 H 2.179650 3.324280 2.138258 1.108988 2.281416 8 H 2.174449 3.309103 2.124943 1.111687 2.876491 9 C 3.208765 2.988573 3.571529 3.516446 2.859461 10 H 2.986161 2.917934 4.093528 3.658717 2.341062 11 C 3.517953 3.571506 2.988908 3.208175 3.354410 12 H 3.660946 4.094036 2.918010 2.985997 3.480386 13 H 3.543151 3.929699 1.088653 2.193287 4.206791 14 H 2.193301 1.088653 3.929687 3.543140 2.498430 15 C 2.919124 2.440215 1.341694 2.503033 3.724827 16 H 4.005075 3.391005 2.127608 3.500610 4.787708 17 C 2.502999 1.341694 2.440225 2.919188 3.245961 18 H 3.500580 2.127605 3.391006 4.005135 4.161637 19 O 4.465966 4.173447 3.284996 4.042020 4.532865 20 O 4.041909 3.283858 4.174058 4.464838 3.900186 21 C 4.763367 4.036574 4.037780 4.763063 4.827592 22 H 4.817403 3.876943 3.878427 4.817451 5.110208 23 H 5.779897 5.067858 5.069093 5.779548 5.734647 6 7 8 9 10 6 H 0.000000 7 H 2.877957 0.000000 8 H 2.262926 1.765139 0.000000 9 C 4.279455 3.350194 4.620190 0.000000 10 H 3.932459 3.475355 4.691795 1.067175 0.000000 11 C 4.621807 2.856646 4.278361 1.345419 2.245521 12 H 4.694270 2.339295 3.931141 2.245528 2.901338 13 H 4.206361 2.499139 2.518781 4.274493 4.893677 14 H 2.519555 4.205227 4.207918 3.393563 3.064591 15 C 3.672959 3.245102 3.192448 3.456336 4.067205 16 H 4.732496 4.160897 4.105781 4.100317 4.856675 17 C 3.191406 3.723385 3.674654 3.158633 3.507084 18 H 4.104868 4.785970 4.734499 3.674880 4.057653 19 O 5.558738 3.898533 5.061008 2.260970 3.321653 20 O 5.060957 4.529178 5.558012 1.404129 2.064283 21 C 5.822612 4.825117 5.822757 2.288942 3.259032 22 H 5.794336 5.108331 5.795286 3.002715 3.905294 23 H 6.849842 5.732065 6.849811 2.986298 3.890028 11 12 13 14 15 11 C 0.000000 12 H 1.067177 0.000000 13 H 3.394377 3.064863 0.000000 14 H 4.274058 4.893969 5.017324 0.000000 15 C 3.158804 3.506865 2.126802 3.443657 0.000000 16 H 3.675392 4.057398 2.490012 4.302415 1.087756 17 C 3.455841 4.066850 3.443660 2.126810 1.462030 18 H 4.099135 4.855636 4.302401 2.490021 2.184142 19 O 1.404124 2.064267 3.512198 4.902332 3.084475 20 O 2.260966 3.321654 4.903625 3.510061 3.595695 21 C 2.288935 3.259020 4.517428 4.515216 3.380267 22 H 3.002716 3.905305 4.385601 4.383060 2.923236 23 H 2.986282 3.889987 5.453206 5.450843 4.450682 16 17 18 19 20 16 H 0.000000 17 C 2.184134 0.000000 18 H 2.453605 1.087754 0.000000 19 O 3.165549 3.594655 3.966898 0.000000 20 O 3.969045 3.084054 3.164609 2.334146 0.000000 21 C 3.377966 3.379247 3.375791 1.457880 1.457883 22 H 2.686696 2.921985 2.683994 2.083465 2.083481 23 H 4.345753 4.449679 4.343557 2.081896 2.081891 21 22 23 21 C 0.000000 22 H 1.097308 0.000000 23 H 1.097513 1.867246 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8019685 0.9230691 0.8753228 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0705795965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000394 0.000000 0.000255 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523034009350E-01 A.U. after 11 cycles NFock= 10 Conv=0.21D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.32D-08 Max=7.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.60D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001205818 0.000003057 0.000587250 2 6 0.001856117 0.000019363 0.001079865 3 6 0.001855916 -0.000018490 0.001079228 4 6 0.001204986 -0.000001828 0.000587635 5 1 0.000022346 -0.000008465 0.000079344 6 1 0.000098638 0.000003074 -0.000030376 7 1 0.000022252 0.000008557 0.000079580 8 1 0.000098387 -0.000002919 -0.000030357 9 6 -0.002270191 -0.000001964 -0.001459650 10 1 -0.000225528 -0.000001554 -0.000154665 11 6 -0.002270702 0.000000200 -0.001459458 12 1 -0.000225644 0.000001359 -0.000154642 13 1 0.000219690 0.000004941 0.000137556 14 1 0.000219707 -0.000004805 0.000137713 15 6 0.001216396 -0.000003773 0.000584396 16 1 0.000100086 0.000000952 0.000048127 17 6 0.001216773 0.000003778 0.000584519 18 1 0.000100153 -0.000000947 0.000048161 19 8 -0.002036510 0.000012935 -0.001060197 20 8 -0.002034793 -0.000013722 -0.001060293 21 6 -0.000446679 0.000000179 0.000244265 22 1 0.000112704 -0.000000021 -0.000049138 23 1 -0.000039925 0.000000094 0.000181137 ------------------------------------------------------------------- Cartesian Forces: Max 0.002270702 RMS 0.000782230 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 = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004053366 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 6.44638 # 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 2.211292 0.772348 -0.526740 2 6 0 1.372618 1.420961 0.534838 3 6 0 1.373908 -1.420813 0.534150 4 6 0 2.210934 -0.770939 -0.527964 5 1 0 1.886941 1.141820 -1.520882 6 1 0 3.256156 1.132188 -0.406533 7 1 0 1.884399 -1.138722 -1.522033 8 1 0 3.255866 -1.131425 -0.410464 9 6 0 -0.935251 0.672350 -1.256768 10 1 0 -0.437324 1.450084 -1.791595 11 6 0 -0.935406 -0.673055 -1.256513 12 1 0 -0.437703 -1.451117 -1.791076 13 1 0 1.356747 -2.508853 0.501528 14 1 0 1.354117 2.508986 0.502447 15 6 0 0.702265 -0.731470 1.468830 16 1 0 0.116731 -1.227648 2.239658 17 6 0 0.701357 0.730563 1.469014 18 1 0 0.114814 1.225832 2.239656 19 8 0 -1.820183 -1.167141 -0.284685 20 8 0 -1.819969 1.166997 -0.285167 21 6 0 -2.415198 0.000113 0.354870 22 1 0 -2.126536 0.000293 1.413617 23 1 0 -3.491210 0.000174 0.138981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500340 0.000000 3 C 2.576170 2.841774 0.000000 4 C 1.543288 2.576189 1.500345 0.000000 5 H 1.109068 2.137389 3.324672 2.179336 0.000000 6 H 1.111609 2.125391 3.308406 2.174656 1.765394 7 H 2.179370 3.323344 2.137303 1.109081 2.280543 8 H 2.174628 3.309818 2.125513 1.111592 2.876565 9 C 3.231667 3.016045 3.594570 3.537332 2.873139 10 H 3.012367 2.947716 4.114815 3.680079 2.360196 11 C 3.538851 3.594554 3.016380 3.231071 3.365904 12 H 3.682325 4.115333 2.947801 3.012204 3.492893 13 H 3.543143 3.929987 1.088664 2.193134 4.206978 14 H 2.193146 1.088664 3.929977 3.543134 2.499381 15 C 2.919063 2.440220 1.341613 2.502964 3.721700 16 H 4.005013 3.390987 2.127573 3.500572 4.784317 17 C 2.502935 1.341613 2.440229 2.919119 3.242564 18 H 3.500545 2.127569 3.390988 4.005065 4.158021 19 O 4.480290 4.190927 3.307123 4.057840 4.538971 20 O 4.057730 3.305982 4.191527 4.479144 3.907533 21 C 4.772629 4.049536 4.050740 4.772318 4.830149 22 H 4.814333 3.877451 3.878932 4.814373 5.101212 23 H 5.792923 5.082534 5.083772 5.792571 5.743084 6 7 8 9 10 6 H 0.000000 7 H 2.878035 0.000000 8 H 2.263616 1.765378 0.000000 9 C 4.301423 3.361661 4.640613 0.000000 10 H 3.957430 3.487832 4.712893 1.067165 0.000000 11 C 4.642258 2.870304 4.300309 1.345405 2.245466 12 H 4.715402 2.358417 3.956102 2.245473 2.901201 13 H 4.205890 2.500095 2.517080 4.297081 4.914294 14 H 2.517851 4.205412 4.207452 3.421882 3.097284 15 C 3.675944 3.241690 3.195714 3.475781 4.085121 16 H 4.735730 4.157268 4.109328 4.116024 4.871163 17 C 3.194679 3.720239 3.677629 3.179900 3.527872 18 H 4.108420 4.782557 4.737722 3.692420 4.075063 19 O 5.574135 3.905863 5.077733 2.260923 3.321587 20 O 5.077696 4.535253 5.573378 1.404070 2.064261 21 C 5.833145 4.827653 5.833273 2.289001 3.259097 22 H 5.793747 5.099312 5.794679 3.000296 3.902399 23 H 6.863380 5.740489 6.863340 2.988789 3.893017 11 12 13 14 15 11 C 0.000000 12 H 1.067167 0.000000 13 H 3.422693 3.097562 0.000000 14 H 4.296655 4.914599 5.017840 0.000000 15 C 3.180075 3.527663 2.126761 3.443743 0.000000 16 H 3.692936 4.074819 2.490024 4.302495 1.087758 17 C 3.475290 4.084774 3.443745 2.126767 1.462033 18 H 4.114844 4.870127 4.302483 2.490030 2.184103 19 O 1.404066 2.064245 3.537119 4.920332 3.102801 20 O 2.260920 3.321588 4.921614 3.534982 3.611419 21 C 2.288994 3.259086 4.532547 4.530338 3.390383 22 H 3.000297 3.902410 4.388732 4.386196 2.922437 23 H 2.988775 3.892977 5.470771 5.468403 4.459712 16 17 18 19 20 16 H 0.000000 17 C 2.184095 0.000000 18 H 2.453481 1.087756 0.000000 19 O 3.182390 3.610389 3.980306 0.000000 20 O 3.982446 3.102373 3.181443 2.334138 0.000000 21 C 3.386810 3.389364 3.384637 1.457928 1.457931 22 H 2.687457 2.921189 2.684760 2.083502 2.083518 23 H 4.351738 4.458708 4.349538 2.081933 2.081927 21 22 23 21 C 0.000000 22 H 1.097393 0.000000 23 H 1.097456 1.867360 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7979482 0.9150041 0.8689864 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5393205553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000409 0.000000 0.000263 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527712685057E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.12D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001111452 0.000002185 0.000539833 2 6 0.001619244 0.000012862 0.000921317 3 6 0.001619210 -0.000012070 0.000920877 4 6 0.001110336 -0.000001103 0.000539746 5 1 0.000031821 -0.000006535 0.000068709 6 1 0.000091119 0.000002544 -0.000016318 7 1 0.000031607 0.000006680 0.000068890 8 1 0.000090859 -0.000002464 -0.000016442 9 6 -0.002034373 -0.000001724 -0.001284849 10 1 -0.000202076 -0.000001566 -0.000136282 11 6 -0.002034910 0.000000096 -0.001284732 12 1 -0.000202194 0.000001387 -0.000136270 13 1 0.000183249 0.000003630 0.000112147 14 1 0.000183232 -0.000003513 0.000112249 15 6 0.001166090 -0.000001614 0.000570344 16 1 0.000098569 0.000000896 0.000048877 17 6 0.001166185 0.000001749 0.000570327 18 1 0.000098573 -0.000000882 0.000048874 19 8 -0.001884883 0.000013253 -0.000976613 20 8 -0.001883188 -0.000014009 -0.000976606 21 6 -0.000425916 0.000000137 0.000195532 22 1 0.000098677 -0.000000028 -0.000051722 23 1 -0.000032683 0.000000089 0.000162113 ------------------------------------------------------------------- Cartesian Forces: Max 0.002034910 RMS 0.000706837 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 = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004341706 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 6.70426 # 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 2.218697 0.772336 -0.523124 2 6 0 1.383169 1.421016 0.540783 3 6 0 1.384460 -1.420863 0.540093 4 6 0 2.218330 -0.770921 -0.524351 5 1 0 1.889669 1.141441 -1.515957 6 1 0 3.263870 1.132495 -0.407385 7 1 0 1.887102 -1.138329 -1.517096 8 1 0 3.263559 -1.131729 -0.411334 9 6 0 -0.948651 0.672339 -1.265218 10 1 0 -0.452970 1.450006 -1.802210 11 6 0 -0.948810 -0.673056 -1.264962 12 1 0 -0.453359 -1.451054 -1.801691 13 1 0 1.370669 -2.509032 0.509921 14 1 0 1.368036 2.509174 0.510846 15 6 0 0.710181 -0.731468 1.472738 16 1 0 0.124804 -1.227581 2.243730 17 6 0 0.709273 0.730562 1.472921 18 1 0 0.122885 1.225767 2.243726 19 8 0 -1.829606 -1.167136 -0.289601 20 8 0 -1.829384 1.166989 -0.290082 21 6 0 -2.418100 0.000113 0.356067 22 1 0 -2.118370 0.000291 1.411823 23 1 0 -3.496214 0.000181 0.151261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500264 0.000000 3 C 2.576141 2.841879 0.000000 4 C 1.543258 2.576159 1.500269 0.000000 5 H 1.109151 2.136559 3.323850 2.179089 0.000000 6 H 1.111529 2.125866 3.309008 2.174816 1.765628 7 H 2.179123 3.322509 2.136470 1.109164 2.279772 8 H 2.174787 3.310424 2.125988 1.111512 2.876643 9 C 3.254657 3.042949 3.617187 3.558321 2.887730 10 H 3.038602 2.976889 4.135749 3.701525 2.380149 11 C 3.559857 3.617178 3.043285 3.254053 3.378218 12 H 3.703793 4.136279 2.976985 3.038437 3.506060 13 H 3.543122 3.930189 1.088675 2.193007 4.207077 14 H 2.193018 1.088675 3.930180 3.543114 2.500145 15 C 2.918992 2.440213 1.341545 2.502886 3.719043 16 H 4.004939 3.390954 2.127550 3.500523 4.781449 17 C 2.502859 1.341545 2.440220 2.919042 3.239684 18 H 3.500498 2.127545 3.390956 4.004985 4.154979 19 O 4.494980 4.208324 3.329113 4.074050 4.546041 20 O 4.073944 3.327966 4.208914 4.493814 3.915964 21 C 4.782174 4.062355 4.063557 4.781853 4.833630 22 H 4.811468 3.877878 3.879356 4.811497 5.092985 23 H 5.806137 5.096947 5.098189 5.805779 5.752376 6 7 8 9 10 6 H 0.000000 7 H 2.878123 0.000000 8 H 2.264228 1.765613 0.000000 9 C 4.323535 3.373937 4.661169 0.000000 10 H 3.982619 3.500958 4.734183 1.067158 0.000000 11 C 4.662845 2.884865 4.322397 1.345395 2.245414 12 H 4.736730 2.378350 3.981274 2.245421 2.901061 13 H 4.205518 2.500866 2.515692 4.318737 4.934126 14 H 2.516462 4.205504 4.207090 3.448972 3.128599 15 C 3.678390 3.238794 3.198387 3.495540 4.103296 16 H 4.738365 4.154211 4.112217 4.132156 4.885993 17 C 3.197354 3.717558 3.680071 3.201485 3.548929 18 H 4.111311 4.779664 4.740354 3.710412 4.092859 19 O 5.589784 3.914268 5.094743 2.260880 3.321528 20 O 5.094722 4.542281 5.588996 1.404015 2.064254 21 C 5.843795 4.831103 5.843905 2.289047 3.259154 22 H 5.793092 5.091054 5.794008 2.997740 3.899390 23 H 6.876988 5.749757 6.876937 2.991369 3.896072 11 12 13 14 15 11 C 0.000000 12 H 1.067160 0.000000 13 H 3.449783 3.128889 0.000000 14 H 4.318317 4.934442 5.018207 0.000000 15 C 3.201666 3.548734 2.126734 3.443802 0.000000 16 H 3.710938 4.092632 2.490058 4.302540 1.087760 17 C 3.495052 4.102956 3.443804 2.126739 1.462031 18 H 4.130975 4.884959 4.302530 2.490062 2.184057 19 O 1.404011 2.064239 3.561136 4.937701 3.121885 20 O 2.260877 3.321529 4.938975 3.558995 3.627818 21 C 2.289041 3.259143 4.546895 4.544686 3.401221 22 H 2.997741 3.899402 4.391301 4.388768 2.922307 23 H 2.991355 3.896033 5.487380 5.485005 4.469381 16 17 18 19 20 16 H 0.000000 17 C 2.184050 0.000000 18 H 2.453348 1.087758 0.000000 19 O 3.200178 3.626797 3.994491 0.000000 20 O 3.996626 3.121446 3.199218 2.334125 0.000000 21 C 3.396596 3.400203 3.394420 1.457973 1.457976 22 H 2.689157 2.921060 2.686462 2.083534 2.083550 23 H 4.358623 4.468373 4.356414 2.081963 2.081957 21 22 23 21 C 0.000000 22 H 1.097479 0.000000 23 H 1.097394 1.867477 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7940398 0.9069446 0.8626056 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0072934155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000419 0.000000 0.000266 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531923232541E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.61D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.94D-08 Max=7.19D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.55D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001019048 0.000001546 0.000492767 2 6 0.001417159 0.000008662 0.000789526 3 6 0.001417286 -0.000007937 0.000789263 4 6 0.001017630 -0.000000588 0.000492257 5 1 0.000037596 -0.000005009 0.000059524 6 1 0.000083774 0.000002081 -0.000006371 7 1 0.000037263 0.000005206 0.000059666 8 1 0.000083494 -0.000002069 -0.000006630 9 6 -0.001823263 -0.000001537 -0.001132791 10 1 -0.000180948 -0.000001545 -0.000120085 11 6 -0.001823817 0.000000025 -0.001132725 12 1 -0.000181067 0.000001380 -0.000120083 13 1 0.000153647 0.000002524 0.000091801 14 1 0.000153596 -0.000002421 0.000091856 15 6 0.001105923 -0.000000205 0.000548947 16 1 0.000095428 0.000000840 0.000048405 17 6 0.001105750 0.000000438 0.000548779 18 1 0.000095374 -0.000000819 0.000048365 19 8 -0.001732103 0.000013470 -0.000890903 20 8 -0.001730430 -0.000014193 -0.000890797 21 6 -0.000408749 0.000000104 0.000149248 22 1 0.000084297 -0.000000032 -0.000052866 23 1 -0.000026885 0.000000080 0.000142845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823817 RMS 0.000638110 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004664017 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 6.96214 # 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 2.226227 0.772327 -0.519470 2 6 0 1.393448 1.421052 0.546466 3 6 0 1.394741 -1.420894 0.545775 4 6 0 2.225848 -0.770904 -0.520702 5 1 0 1.893121 1.141111 -1.511144 6 1 0 3.271652 1.132764 -0.407590 7 1 0 1.890516 -1.137978 -1.512275 8 1 0 3.271317 -1.132001 -0.411569 9 6 0 -0.961998 0.672330 -1.273506 10 1 0 -0.468539 1.449928 -1.812632 11 6 0 -0.962161 -0.673058 -1.273250 12 1 0 -0.468939 -1.450991 -1.812113 13 1 0 1.383693 -2.509159 0.517594 14 1 0 1.381053 2.509310 0.518521 15 6 0 0.718490 -0.731464 1.476882 16 1 0 0.133431 -1.227509 2.248159 17 6 0 0.717580 0.730560 1.477063 18 1 0 0.131505 1.225697 2.248150 19 8 0 -1.839195 -1.167129 -0.294570 20 8 0 -1.838963 1.166978 -0.295051 21 6 0 -2.421205 0.000114 0.357052 22 1 0 -2.110593 0.000289 1.409749 23 1 0 -3.501274 0.000188 0.163182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500195 0.000000 3 C 2.576108 2.841946 0.000000 4 C 1.543231 2.576123 1.500200 0.000000 5 H 1.109224 2.135837 3.323125 2.178872 0.000000 6 H 1.111461 2.126261 3.309511 2.174960 1.765856 7 H 2.178905 3.321766 2.135744 1.109237 2.279091 8 H 2.174930 3.310937 2.126383 1.111444 2.876721 9 C 3.277704 3.069366 3.639448 3.579385 2.903090 10 H 3.064828 3.005524 4.156382 3.723022 2.400771 11 C 3.580941 3.639445 3.069706 3.277088 3.391230 12 H 3.725316 4.156923 3.005635 3.064659 3.519786 13 H 3.543093 3.930329 1.088686 2.192901 4.207108 14 H 2.192910 1.088686 3.930321 3.543087 2.500744 15 C 2.918917 2.440198 1.341488 2.502804 3.716798 16 H 4.004860 3.390911 2.127536 3.500470 4.779040 17 C 2.502780 1.341487 2.440204 2.918961 3.237257 18 H 3.500446 2.127532 3.390913 4.004901 4.152437 19 O 4.509959 4.225637 3.350958 4.090563 4.553922 20 O 4.090462 3.349804 4.226216 4.508768 3.925303 21 C 4.791996 4.075110 4.076313 4.791662 4.837917 22 H 4.808943 3.878418 3.879893 4.808960 5.085549 23 H 5.819491 5.111171 5.112417 5.819124 5.762340 6 7 8 9 10 6 H 0.000000 7 H 2.878217 0.000000 8 H 2.264768 1.765843 0.000000 9 C 4.345757 3.386895 4.681827 0.000000 10 H 4.007963 3.514628 4.755613 1.067154 0.000000 11 C 4.683539 2.900181 4.344590 1.345388 2.245365 12 H 4.758202 2.398938 4.006594 2.245372 2.900919 13 H 4.205229 2.501474 2.514564 4.339605 4.953290 14 H 2.515338 4.205519 4.206817 3.475017 3.158727 15 C 3.680382 3.236349 3.200563 3.515581 4.121700 16 H 4.740498 4.151653 4.114560 4.148672 4.901128 17 C 3.199527 3.715287 3.682070 3.223353 3.570219 18 H 4.113650 4.777225 4.742496 3.728810 4.110995 19 O 5.605626 3.923569 5.111973 2.260841 3.321475 20 O 5.111969 4.550106 5.604806 1.403965 2.064262 21 C 5.854588 4.835347 5.854680 2.289079 3.259202 22 H 5.792563 5.083576 5.793465 2.995123 3.896349 23 H 6.890649 5.759685 6.890587 2.993955 3.899111 11 12 13 14 15 11 C 0.000000 12 H 1.067156 0.000000 13 H 3.475833 3.159034 0.000000 14 H 4.339189 4.953615 5.018469 0.000000 15 C 3.223542 3.570041 2.126718 3.443843 0.000000 16 H 3.729351 4.110791 2.490108 4.302560 1.087761 17 C 3.515096 4.121367 3.443845 2.126723 1.462024 18 H 4.147485 4.900094 4.302551 2.490110 2.184006 19 O 1.403962 2.064247 3.584363 4.954525 3.141592 20 O 2.260838 3.321476 4.955792 3.582214 3.644776 21 C 2.289073 3.259191 4.560644 4.558432 3.412757 22 H 2.995125 3.896361 4.393552 4.391021 2.922957 23 H 2.993942 3.899073 5.503211 5.500825 4.479680 16 17 18 19 20 16 H 0.000000 17 C 2.183999 0.000000 18 H 2.453207 1.087759 0.000000 19 O 3.218753 3.643763 4.009327 0.000000 20 O 4.011461 3.141140 3.217773 2.334107 0.000000 21 C 3.407274 3.411737 3.405090 1.458014 1.458017 22 H 2.691852 2.921710 2.689154 2.083560 2.083575 23 H 4.366401 4.478667 4.364178 2.081988 2.081983 21 22 23 21 C 0.000000 22 H 1.097565 0.000000 23 H 1.097330 1.867598 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7902379 0.8989052 0.8561935 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4751732034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000425 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535711089991E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.55D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.78D-08 Max=7.08D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000929390 0.000001110 0.000446764 2 6 0.001244867 0.000005966 0.000680351 3 6 0.001245166 -0.000005295 0.000680261 4 6 0.000927645 -0.000000259 0.000445861 5 1 0.000040408 -0.000003826 0.000051680 6 1 0.000076597 0.000001679 0.000000251 7 1 0.000039961 0.000004072 0.000051793 8 1 0.000076290 -0.000001729 -0.000000136 9 6 -0.001633775 -0.000001360 -0.000999948 10 1 -0.000161970 -0.000001502 -0.000105834 11 6 -0.001634351 -0.000000045 -0.000999940 12 1 -0.000162091 0.000001351 -0.000105841 13 1 0.000129792 0.000001693 0.000075718 14 1 0.000129705 -0.000001601 0.000075727 15 6 0.001038496 0.000000635 0.000521479 16 1 0.000091027 0.000000783 0.000046932 17 6 0.001038078 -0.000000330 0.000521164 18 1 0.000090917 -0.000000758 0.000046857 19 8 -0.001580831 0.000013446 -0.000805587 20 8 -0.001579179 -0.000014136 -0.000805409 21 6 -0.000393840 0.000000069 0.000106568 22 1 0.000070155 -0.000000036 -0.000052642 23 1 -0.000022457 0.000000075 0.000123935 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634351 RMS 0.000575218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004969577 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 7.22004 # 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 2.233851 0.772318 -0.515797 2 6 0 1.403511 1.421076 0.551934 3 6 0 1.404807 -1.420912 0.551243 4 6 0 2.233455 -0.770889 -0.517038 5 1 0 1.897152 1.140822 -1.506434 6 1 0 3.279486 1.132998 -0.407288 7 1 0 1.894492 -1.137664 -1.507561 8 1 0 3.279123 -1.132245 -0.411314 9 6 0 -0.975301 0.672322 -1.281651 10 1 0 -0.484038 1.449849 -1.822878 11 6 0 -0.975469 -0.673062 -1.281395 12 1 0 -0.484450 -1.450928 -1.822360 13 1 0 1.395987 -2.509249 0.524676 14 1 0 1.393336 2.509407 0.525602 15 6 0 0.727137 -0.731458 1.481229 16 1 0 0.142531 -1.227434 2.252894 17 6 0 0.726222 0.730557 1.481407 18 1 0 0.140590 1.225625 2.252875 19 8 0 -1.848899 -1.167120 -0.299555 20 8 0 -1.848656 1.166964 -0.300034 21 6 0 -2.424541 0.000115 0.357802 22 1 0 -2.103353 0.000286 1.407408 23 1 0 -3.506404 0.000196 0.174593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500133 0.000000 3 C 2.576072 2.841988 0.000000 4 C 1.543208 2.576086 1.500137 0.000000 5 H 1.109290 2.135206 3.322487 2.178680 0.000000 6 H 1.111403 2.126589 3.309934 2.175089 1.766078 7 H 2.178713 3.321104 2.135110 1.109304 2.278488 8 H 2.175058 3.311377 2.126713 1.111386 2.876799 9 C 3.300785 3.095386 3.661426 3.600501 2.919076 10 H 3.091023 3.033711 4.176775 3.744551 2.421920 11 C 3.602083 3.661428 3.095732 3.300152 3.404816 12 H 3.746877 4.177329 3.033840 3.090846 3.533979 13 H 3.543061 3.930426 1.088697 2.192810 4.207088 14 H 2.192819 1.088697 3.930419 3.543055 2.501205 15 C 2.918842 2.440179 1.341439 2.502723 3.714903 16 H 4.004782 3.390861 2.127531 3.500417 4.777016 17 C 2.502701 1.341438 2.440184 2.918882 3.235211 18 H 3.500396 2.127527 3.390863 4.004818 4.150314 19 O 4.525155 4.242872 3.372665 4.107300 4.562461 20 O 4.107208 3.371500 4.243441 4.523935 3.935373 21 C 4.802091 4.087884 4.089088 4.801741 4.842894 22 H 4.806879 3.879249 3.880722 4.806881 5.078912 23 H 5.832952 5.125285 5.126539 5.832573 5.772807 6 7 8 9 10 6 H 0.000000 7 H 2.878318 0.000000 8 H 2.265247 1.766066 0.000000 9 C 4.368059 3.400411 4.702560 0.000000 10 H 4.033410 3.528746 4.777144 1.067152 0.000000 11 C 4.704313 2.916107 4.366858 1.345384 2.245320 12 H 4.779782 2.420041 4.032009 2.245326 2.900777 13 H 4.205007 2.501947 2.513646 4.359841 4.971917 14 H 2.514428 4.205477 4.206619 3.500212 3.187876 15 C 3.682008 3.234283 3.202341 3.535872 4.140309 16 H 4.742225 4.149511 4.116464 4.165528 4.916538 17 C 3.201295 3.713358 3.683712 3.245467 3.591713 18 H 4.115546 4.775163 4.744244 3.747563 4.129431 19 O 5.621608 3.933589 5.129358 2.260804 3.321428 20 O 5.129376 4.558573 5.620753 1.403920 2.064282 21 C 5.865553 4.840264 5.865626 2.289097 3.259240 22 H 5.792333 5.076882 5.793223 2.992519 3.893349 23 H 6.904356 5.770099 6.904280 2.996478 3.902061 11 12 13 14 15 11 C 0.000000 12 H 1.067154 0.000000 13 H 3.501040 3.188207 0.000000 14 H 4.359425 4.972249 5.018657 0.000000 15 C 3.245669 3.591556 2.126710 3.443872 0.000000 16 H 3.748126 4.129255 2.490168 4.302562 1.087761 17 C 3.535389 4.139985 3.443873 2.126714 1.462015 18 H 4.164333 4.915501 4.302554 2.490169 2.183952 19 O 1.403917 2.064268 3.606931 4.970898 3.161795 20 O 2.260801 3.321429 4.972161 3.604767 3.662186 21 C 2.289092 3.259230 4.573968 4.571749 3.424961 22 H 2.992521 3.893362 4.395721 4.393189 2.924477 23 H 2.996466 3.902023 5.518451 5.516049 4.490599 16 17 18 19 20 16 H 0.000000 17 C 2.183945 0.000000 18 H 2.453060 1.087759 0.000000 19 O 3.237966 3.661181 4.024698 0.000000 20 O 4.026835 3.161325 3.236956 2.334083 0.000000 21 C 3.418787 3.423936 3.416588 1.458053 1.458056 22 H 2.695577 2.923228 2.692871 2.083580 2.083594 23 H 4.375058 4.489577 4.372813 2.082010 2.082005 21 22 23 21 C 0.000000 22 H 1.097650 0.000000 23 H 1.097266 1.867722 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7865377 0.8908976 0.8497610 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9434839820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000428 0.000000 0.000263 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539115370356E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.63D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000843268 0.000000843 0.000402486 2 6 0.001097500 0.000004227 0.000589764 3 6 0.001097974 -0.000003597 0.000589842 4 6 0.000841184 -0.000000086 0.000401220 5 1 0.000040978 -0.000002926 0.000045012 6 1 0.000069633 0.000001334 0.000004315 7 1 0.000040411 0.000003219 0.000045105 8 1 0.000069290 -0.000001442 0.000003801 9 6 -0.001463190 -0.000001200 -0.000883361 10 1 -0.000144937 -0.000001447 -0.000093288 11 6 -0.001463795 -0.000000110 -0.000883409 12 1 -0.000145060 0.000001308 -0.000093301 13 1 0.000110618 0.000001123 0.000063092 14 1 0.000110493 -0.000001038 0.000063059 15 6 0.000966343 0.000001063 0.000489483 16 1 0.000085714 0.000000725 0.000044695 17 6 0.000965687 -0.000000712 0.000489013 18 1 0.000085551 -0.000000695 0.000044585 19 8 -0.001433438 0.000013107 -0.000722744 20 8 -0.001431807 -0.000013769 -0.000722500 21 6 -0.000379939 0.000000042 0.000068441 22 1 0.000056750 -0.000000039 -0.000051217 23 1 -0.000019227 0.000000069 0.000105905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463795 RMS 0.000517527 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 = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005224366 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 7.47794 # 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 2.241543 0.772312 -0.512120 2 6 0 1.413412 1.421091 0.557233 3 6 0 1.414712 -1.420921 0.556544 4 6 0 2.241125 -0.770875 -0.513375 5 1 0 1.901629 1.140572 -1.501818 6 1 0 3.287359 1.133203 -0.406610 7 1 0 1.898894 -1.137379 -1.502942 8 1 0 3.286962 -1.132468 -0.410702 9 6 0 -0.988569 0.672315 -1.289672 10 1 0 -0.499480 1.449771 -1.832970 11 6 0 -0.988743 -0.673067 -1.289417 12 1 0 -0.499908 -1.450865 -1.832454 13 1 0 1.407717 -2.509313 0.531294 14 1 0 1.405050 2.509479 0.532214 15 6 0 0.736068 -0.731450 1.485746 16 1 0 0.152025 -1.227356 2.257882 17 6 0 0.735145 0.730553 1.485919 18 1 0 0.150063 1.225550 2.257848 19 8 0 -1.858673 -1.167108 -0.304524 20 8 0 -1.858418 1.166947 -0.305001 21 6 0 -2.428128 0.000115 0.358298 22 1 0 -2.096770 0.000282 1.404823 23 1 0 -3.511619 0.000204 0.185375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500077 0.000000 3 C 2.576036 2.842012 0.000000 4 C 1.543187 2.576048 1.500081 0.000000 5 H 1.109350 2.134652 3.321925 2.178509 0.000000 6 H 1.111353 2.126864 3.310290 2.175205 1.766290 7 H 2.178544 3.320509 2.134551 1.109364 2.277952 8 H 2.175172 3.311760 2.126990 1.111336 2.876872 9 C 3.323884 3.121095 3.683193 3.621651 2.935560 10 H 3.117178 3.061544 4.196996 3.766101 2.443480 11 C 3.623266 3.683200 3.121451 3.323230 3.418867 12 H 3.768468 4.197562 3.061695 3.116988 3.548555 13 H 3.543027 3.930494 1.088708 2.192731 4.207036 14 H 2.192739 1.088708 3.930487 3.543022 2.501557 15 C 2.918771 2.440157 1.341397 2.502646 3.713292 16 H 4.004706 3.390808 2.127533 3.500369 4.775305 17 C 2.502626 1.341396 2.440162 2.918807 3.233476 18 H 3.500348 2.127529 3.390809 4.004739 4.148529 19 O 4.540508 4.260039 3.394246 4.124192 4.571517 20 O 4.124114 3.393067 4.260599 4.539254 3.946013 21 C 4.812457 4.100753 4.101959 4.812085 4.848450 22 H 4.805378 3.880526 3.881997 4.805362 5.073068 23 H 5.846496 5.139370 5.140632 5.846099 5.783624 6 7 8 9 10 6 H 0.000000 7 H 2.878423 0.000000 8 H 2.265675 1.766280 0.000000 9 C 4.390418 3.414369 4.723346 0.000000 10 H 4.058925 3.543227 4.798745 1.067153 0.000000 11 C 4.725146 2.932512 4.389173 1.345382 2.245277 12 H 4.801440 2.441537 4.057479 2.245283 2.900636 13 H 4.204835 2.502314 2.512891 4.379596 4.990139 14 H 2.513685 4.205391 4.206479 3.524748 3.216257 15 C 3.683345 3.232522 3.203809 3.556385 4.159108 16 H 4.743635 4.147703 4.118030 4.182684 4.932194 17 C 3.202746 3.711707 3.685076 3.267796 3.613391 18 H 4.117097 4.773404 4.745687 3.766624 4.148129 19 O 5.637685 3.944160 5.146847 2.260769 3.321386 20 O 5.146890 4.567535 5.636792 1.403879 2.064313 21 C 5.876713 4.845743 5.876764 2.289102 3.259269 22 H 5.792550 5.070966 5.793429 2.989991 3.890457 23 H 6.918109 5.780844 6.918017 2.998880 3.904860 11 12 13 14 15 11 C 0.000000 12 H 1.067155 0.000000 13 H 3.525593 3.216621 0.000000 14 H 4.379177 4.990476 5.018793 0.000000 15 C 3.268013 3.613260 2.126708 3.443891 0.000000 16 H 3.767217 4.147990 2.490237 4.302551 1.087760 17 C 3.555901 4.158791 3.443892 2.126712 1.462004 18 H 4.181474 4.931150 4.302544 2.490237 2.183895 19 O 1.403876 2.064299 3.628968 4.986914 3.182380 20 O 2.260766 3.321386 4.988177 3.626781 3.679952 21 C 2.289098 3.259260 4.587032 4.584802 3.437799 22 H 2.989993 3.890471 4.398017 4.395482 2.926935 23 H 2.998868 3.904823 5.533281 5.530858 4.502124 16 17 18 19 20 16 H 0.000000 17 C 2.183888 0.000000 18 H 2.452907 1.087759 0.000000 19 O 3.257677 3.678953 4.040493 0.000000 20 O 4.042640 3.181887 3.256628 2.334055 0.000000 21 C 3.431078 3.436767 3.428856 1.458089 1.458092 22 H 2.700349 2.925682 2.697627 2.083593 2.083607 23 H 4.384573 4.501092 4.382298 2.082030 2.082025 21 22 23 21 C 0.000000 22 H 1.097731 0.000000 23 H 1.097203 1.867847 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7829351 0.8829305 0.8433165 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4126288850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000428 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542170299749E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.49D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000761396 0.000000702 0.000360510 2 6 0.000970568 0.000003093 0.000514078 3 6 0.000971224 -0.000002501 0.000514316 4 6 0.000758947 -0.000000025 0.000358894 5 1 0.000039956 -0.000002247 0.000039340 6 1 0.000062946 0.000001040 0.000006516 7 1 0.000039270 0.000002588 0.000039422 8 1 0.000062560 -0.000001202 0.000005876 9 6 -0.001309173 -0.000001045 -0.000780545 10 1 -0.000129634 -0.000001390 -0.000082213 11 6 -0.001309790 -0.000000181 -0.000780631 12 1 -0.000129763 0.000001262 -0.000082235 13 1 0.000095138 0.000000757 0.000053177 14 1 0.000094971 -0.000000679 0.000053103 15 6 0.000891777 0.000001227 0.000454536 16 1 0.000079811 0.000000667 0.000041925 17 6 0.000890883 -0.000000842 0.000453899 18 1 0.000079595 -0.000000632 0.000041779 19 8 -0.001291931 0.000012468 -0.000643958 20 8 -0.001290311 -0.000013103 -0.000643655 21 6 -0.000365950 0.000000019 0.000035506 22 1 0.000044472 -0.000000042 -0.000048818 23 1 -0.000016963 0.000000064 0.000089178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309790 RMS 0.000464550 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005411609 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 7.73584 # 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 2.249281 0.772306 -0.508453 2 6 0 1.423197 1.421100 0.562404 3 6 0 1.424506 -1.420924 0.561718 4 6 0 2.248835 -0.770862 -0.509727 5 1 0 1.906437 1.140354 -1.497281 6 1 0 3.295258 1.133382 -0.405664 7 1 0 1.903603 -1.137117 -1.498406 8 1 0 3.294820 -1.132674 -0.409846 9 6 0 -1.001812 0.672309 -1.297588 10 1 0 -0.514883 1.449693 -1.842930 11 6 0 -1.001993 -0.673074 -1.297334 12 1 0 -0.515327 -1.450805 -1.842418 13 1 0 1.419028 -2.509360 0.537561 14 1 0 1.416337 2.509534 0.538468 15 6 0 0.745237 -0.731442 1.490404 16 1 0 0.161846 -1.227276 2.263077 17 6 0 0.744304 0.730550 1.490569 18 1 0 0.159853 1.225474 2.263022 19 8 0 -1.868481 -1.167095 -0.309455 20 8 0 -1.868214 1.166928 -0.309929 21 6 0 -2.431983 0.000115 0.358531 22 1 0 -2.090933 0.000278 1.402019 23 1 0 -3.516937 0.000213 0.195441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500027 0.000000 3 C 2.576001 2.842024 0.000000 4 C 1.543169 2.576012 1.500031 0.000000 5 H 1.109406 2.134160 3.321427 2.178358 0.000000 6 H 1.111310 2.127099 3.310592 2.175310 1.766493 7 H 2.178393 3.319970 2.134055 1.109421 2.277472 8 H 2.175276 3.312100 2.127228 1.111291 2.876939 9 C 3.346990 3.146574 3.704816 3.642825 2.952433 10 H 3.143292 3.089111 4.217109 3.787669 2.465352 11 C 3.644481 3.704826 3.146944 3.346307 3.433288 12 H 3.790085 4.217687 3.089291 3.143085 3.563449 13 H 3.542993 3.930541 1.088718 2.192662 4.206965 14 H 2.192669 1.088718 3.930535 3.542988 2.501825 15 C 2.918705 2.440134 1.341360 2.502576 3.711909 16 H 4.004634 3.390752 2.127541 3.500326 4.773842 17 C 2.502557 1.341360 2.440139 2.918738 3.231987 18 H 3.500306 2.127536 3.390753 4.004665 4.147009 19 O 4.555968 4.277153 3.415719 4.141184 4.580967 20 O 4.141123 3.414521 4.277704 4.554672 3.957083 21 C 4.823088 4.113780 4.114991 4.822690 4.854491 22 H 4.804518 3.882371 3.883842 4.804479 5.068006 23 H 5.860108 5.153495 5.154769 5.859688 5.794672 6 7 8 9 10 6 H 0.000000 7 H 2.878533 0.000000 8 H 2.266060 1.766484 0.000000 9 C 4.412814 3.428671 4.744164 0.000000 10 H 4.084479 3.557999 4.820393 1.067157 0.000000 11 C 4.746022 2.949280 4.411515 1.345383 2.245237 12 H 4.823157 2.463325 4.082976 2.245244 2.900498 13 H 4.204697 2.502603 2.512257 4.399006 5.008078 14 H 2.513071 4.205276 4.206385 3.548795 3.244061 15 C 3.684461 3.231001 3.205044 3.577093 4.178082 16 H 4.744803 4.146155 4.119344 4.200103 4.948073 17 C 3.203958 3.710272 3.686233 3.290309 3.635235 18 H 4.118390 4.771880 4.746905 3.785948 4.167060 19 O 5.653817 3.955138 5.164391 2.260736 3.321348 20 O 5.164468 4.576866 5.652882 1.403842 2.064352 21 C 5.888089 4.851682 5.888115 2.289097 3.259291 22 H 5.793332 5.065811 5.794201 2.987590 3.887728 23 H 6.931912 5.791795 6.931799 3.001117 3.907464 11 12 13 14 15 11 C 0.000000 12 H 1.067158 0.000000 13 H 3.549666 3.244467 0.000000 14 H 4.398577 5.008416 5.018894 0.000000 15 C 3.290548 3.635135 2.126710 3.443905 0.000000 16 H 3.786581 4.166968 2.490312 4.302531 1.087759 17 C 3.576607 4.177772 3.443906 2.126713 1.461992 18 H 4.198870 4.947017 4.302525 2.490311 2.183835 19 O 1.403839 2.064338 3.650593 5.002659 3.203249 20 O 2.260733 3.321348 5.003928 3.648375 3.697990 21 C 2.289093 3.259282 4.599979 4.597731 3.451238 22 H 2.987591 3.887743 4.400613 4.398071 2.930373 23 H 3.001106 3.907426 5.547860 5.545408 4.514241 16 17 18 19 20 16 H 0.000000 17 C 2.183829 0.000000 18 H 2.452751 1.087758 0.000000 19 O 3.277769 3.696996 4.056620 0.000000 20 O 4.058783 3.202728 3.276669 2.334023 0.000000 21 C 3.444087 3.450195 3.441832 1.458122 1.458125 22 H 2.706164 2.929113 2.703418 2.083599 2.083613 23 H 4.394917 4.513194 4.392601 2.082050 2.082045 21 22 23 21 C 0.000000 22 H 1.097808 0.000000 23 H 1.097143 1.867972 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7794260 0.8750105 0.8368674 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8829313743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000424 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544906355258E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.35D-08 Max=6.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-09 Max=2.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000684345 0.000000638 0.000321267 2 6 0.000860133 0.000002343 0.000450098 3 6 0.000860994 -0.000001782 0.000450508 4 6 0.000681510 -0.000000035 0.000319307 5 1 0.000037907 -0.000001735 0.000034490 6 1 0.000056597 0.000000790 0.000007453 7 1 0.000037094 0.000002127 0.000034570 8 1 0.000056160 -0.000001005 0.000006685 9 6 -0.001169711 -0.000000900 -0.000689427 10 1 -0.000115856 -0.000001334 -0.000072402 11 6 -0.001170356 -0.000000252 -0.000689564 12 1 -0.000115988 0.000001217 -0.000072430 13 1 0.000082495 0.000000538 0.000045317 14 1 0.000082286 -0.000000461 0.000045204 15 6 0.000816793 0.000001231 0.000418073 16 1 0.000073594 0.000000607 0.000038831 17 6 0.000815664 -0.000000824 0.000417272 18 1 0.000073322 -0.000000569 0.000038648 19 8 -0.001157876 0.000011595 -0.000570358 20 8 -0.001156263 -0.000012201 -0.000570001 21 6 -0.000351023 -0.000000003 0.000008107 22 1 0.000033589 -0.000000044 -0.000045708 23 1 -0.000015408 0.000000059 0.000074061 ------------------------------------------------------------------- Cartesian Forces: Max 0.001170356 RMS 0.000415908 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 = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005528935 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 7.99374 # 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 2.257051 0.772302 -0.504804 2 6 0 1.432908 1.421106 0.567479 3 6 0 1.434228 -1.420922 0.566800 4 6 0 2.256568 -0.770849 -0.506103 5 1 0 1.911487 1.140165 -1.492811 6 1 0 3.303177 1.133537 -0.404540 7 1 0 1.908521 -1.136872 -1.493940 8 1 0 3.302686 -1.132869 -0.408841 9 6 0 -1.015039 0.672303 -1.305413 10 1 0 -0.530262 1.449618 -1.852778 11 6 0 -1.015228 -0.673081 -1.305161 12 1 0 -0.530725 -1.450747 -1.852272 13 1 0 1.430042 -2.509394 0.543569 14 1 0 1.427318 2.509576 0.544457 15 6 0 0.754605 -0.731434 1.495176 16 1 0 0.171936 -1.227194 2.268439 17 6 0 0.753656 0.730546 1.495330 18 1 0 0.169901 1.225397 2.268354 19 8 0 -1.878296 -1.167080 -0.314330 20 8 0 -1.878014 1.166909 -0.314800 21 6 0 -2.436115 0.000115 0.358501 22 1 0 -2.085895 0.000273 1.399024 23 1 0 -3.522373 0.000222 0.204738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499983 0.000000 3 C 2.575967 2.842029 0.000000 4 C 1.543152 2.575978 1.499987 0.000000 5 H 1.109458 2.133720 3.320986 2.178222 0.000000 6 H 1.111271 2.127304 3.310851 2.175406 1.766686 7 H 2.178258 3.319474 2.133609 1.109473 2.277039 8 H 2.175371 3.312409 2.127437 1.111252 2.876997 9 C 3.370097 3.171889 3.726350 3.664015 2.969608 10 H 3.169370 3.116487 4.237166 3.809256 2.487463 11 C 3.665722 3.726362 3.172277 3.369377 3.448005 12 H 3.811734 4.237757 3.116703 3.169138 3.578608 13 H 3.542959 3.930573 1.088727 2.192600 4.206889 14 H 2.192607 1.088728 3.930568 3.542954 2.502033 15 C 2.918644 2.440111 1.341329 2.502512 3.710704 16 H 4.004568 3.390694 2.127554 3.500289 4.772571 17 C 2.502494 1.341329 2.440115 2.918676 3.230689 18 H 3.500271 2.127549 3.390695 4.004596 4.145691 19 O 4.571496 4.294224 3.437097 4.158230 4.590714 20 O 4.158194 3.435875 4.294768 4.570150 3.968468 21 C 4.833982 4.127012 4.128231 4.833550 4.860938 22 H 4.804349 3.884869 3.886343 4.804282 5.063708 23 H 5.873781 5.167718 5.169007 5.873331 5.805858 6 7 8 9 10 6 H 0.000000 7 H 2.878648 0.000000 8 H 2.266410 1.766678 0.000000 9 C 4.435234 3.443235 4.765002 0.000000 10 H 4.110055 3.573004 4.842074 1.067162 0.000000 11 C 4.766929 2.966319 4.433867 1.345385 2.245201 12 H 4.844920 2.485325 4.108477 2.245207 2.900365 13 H 4.204580 2.502839 2.511713 4.418184 5.025837 14 H 2.512553 4.205140 4.206327 3.572492 3.271446 15 C 3.685411 3.229662 3.206111 3.597974 4.197220 16 H 4.745791 4.144802 4.120476 4.217751 4.964155 17 C 3.204990 3.709002 3.687239 3.312981 3.657230 18 H 4.119492 4.770532 4.747961 3.805498 4.186195 19 O 5.669976 3.966406 5.181957 2.260706 3.321314 20 O 5.182075 4.586461 5.668992 1.403807 2.064397 21 C 5.899690 4.857998 5.899687 2.289084 3.259308 22 H 5.794759 5.061393 5.795619 2.985354 3.885204 23 H 6.945773 5.802853 6.945633 3.003161 3.909840 11 12 13 14 15 11 C 0.000000 12 H 1.067163 0.000000 13 H 3.573401 3.271909 0.000000 14 H 4.417740 5.026171 5.018971 0.000000 15 C 3.313246 3.657169 2.126714 3.443915 0.000000 16 H 3.806182 4.186164 2.490390 4.302505 1.087758 17 C 3.597482 4.196917 3.443916 2.126718 1.461980 18 H 4.216487 4.963082 4.302499 2.490388 2.183774 19 O 1.403805 2.064383 3.671906 5.018206 3.224324 20 O 2.260703 3.321314 5.019485 3.669645 3.716234 21 C 2.289080 3.259299 4.612923 4.610649 3.465240 22 H 2.985356 3.885220 4.403640 4.401086 2.934805 23 H 3.003150 3.909803 5.562319 5.559830 4.526929 16 17 18 19 20 16 H 0.000000 17 C 2.183768 0.000000 18 H 2.452592 1.087756 0.000000 19 O 3.298145 3.715242 4.072998 0.000000 20 O 4.075187 3.223767 3.296978 2.333989 0.000000 21 C 3.457758 3.464181 3.455456 1.458153 1.458156 22 H 2.712999 2.933535 2.710218 2.083601 2.083614 23 H 4.406057 4.525862 4.403687 2.082071 2.082066 21 22 23 21 C 0.000000 22 H 1.097881 0.000000 23 H 1.097087 1.868098 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7760071 0.8671434 0.8304197 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3546714671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000419 0.000000 0.000241 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547351079738E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.36D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=7.23D-08 Max=6.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612509 0.000000625 0.000285050 2 6 0.000762944 0.000001834 0.000395215 3 6 0.000764019 -0.000001298 0.000395793 4 6 0.000609255 -0.000000091 0.000282736 5 1 0.000035278 -0.000001344 0.000030309 6 1 0.000050637 0.000000576 0.000007603 7 1 0.000034333 0.000001793 0.000030393 8 1 0.000050140 -0.000000843 0.000006700 9 6 -0.001043141 -0.000000767 -0.000608333 10 1 -0.000103412 -0.000001284 -0.000063672 11 6 -0.001043806 -0.000000321 -0.000608508 12 1 -0.000103550 0.000001176 -0.000063708 13 1 0.000071987 0.000000411 0.000038978 14 1 0.000071731 -0.000000335 0.000038824 15 6 0.000743024 0.000001147 0.000381326 16 1 0.000067287 0.000000546 0.000035580 17 6 0.000741635 -0.000000728 0.000380336 18 1 0.000066959 -0.000000504 0.000035361 19 8 -0.001032402 0.000010570 -0.000502629 20 8 -0.001030783 -0.000011152 -0.000502220 21 6 -0.000334585 -0.000000021 -0.000013715 22 1 0.000024250 -0.000000046 -0.000042154 23 1 -0.000014307 0.000000056 0.000060735 ------------------------------------------------------------------- Cartesian Forces: Max 0.001043806 RMS 0.000371291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005586430 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 8.25165 # 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 2.264842 0.772299 -0.501176 2 6 0 1.442572 1.421109 0.572484 3 6 0 1.443908 -1.420918 0.571815 4 6 0 2.264312 -0.770838 -0.502509 5 1 0 1.916713 1.140003 -1.488398 6 1 0 3.311108 1.133671 -0.403296 7 1 0 1.913578 -1.136640 -1.489533 8 1 0 3.310552 -1.133056 -0.407754 9 6 0 -1.028257 0.672298 -1.313160 10 1 0 -0.545628 1.449544 -1.862530 11 6 0 -1.028455 -0.673090 -1.312911 12 1 0 -0.546114 -1.450692 -1.862031 13 1 0 1.440850 -2.509420 0.549391 14 1 0 1.438081 2.509609 0.550250 15 6 0 0.764137 -0.731425 1.500040 16 1 0 0.182248 -1.227111 2.273935 17 6 0 0.763168 0.730543 1.500180 18 1 0 0.180156 1.225319 2.273809 19 8 0 -1.888096 -1.167066 -0.319139 20 8 0 -1.887797 1.166889 -0.319605 21 6 0 -2.440523 0.000115 0.358213 22 1 0 -2.081679 0.000266 1.395865 23 1 0 -3.527939 0.000231 0.213249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499943 0.000000 3 C 2.575936 2.842027 0.000000 4 C 1.543138 2.575946 1.499947 0.000000 5 H 1.109507 2.133322 3.320594 2.178099 0.000000 6 H 1.111235 2.127486 3.311073 2.175495 1.766868 7 H 2.178137 3.319012 2.133205 1.109523 2.276646 8 H 2.175458 3.312699 2.127624 1.111215 2.877043 9 C 3.393202 3.197088 3.747837 3.685215 2.987023 10 H 3.195416 3.143730 4.257210 3.830863 2.509764 11 C 3.686986 3.747847 3.197502 3.392436 3.462964 12 H 3.833417 4.257813 3.143991 3.195152 3.593998 13 H 3.542927 3.930596 1.088737 2.192544 4.206818 14 H 2.192550 1.088737 3.930591 3.542922 2.502198 15 C 2.918590 2.440089 1.341302 2.502455 3.709641 16 H 4.004507 3.390637 2.127570 3.500259 4.771451 17 C 2.502438 1.341302 2.440092 2.918619 3.229539 18 H 3.500241 2.127565 3.390638 4.004534 4.144528 19 O 4.587065 4.311263 3.458394 4.175298 4.600686 20 O 4.175294 3.457140 4.311802 4.585657 3.980088 21 C 4.845129 4.140479 4.141710 4.844655 4.867733 22 H 4.804898 3.888071 3.889548 4.804796 5.060149 23 H 5.887513 5.182077 5.183386 5.887022 5.817123 6 7 8 9 10 6 H 0.000000 7 H 2.878769 0.000000 8 H 2.266731 1.766861 0.000000 9 C 4.457669 3.457999 4.785847 0.000000 10 H 4.135644 3.588198 4.863776 1.067169 0.000000 11 C 4.787859 2.983560 4.456216 1.345388 2.245168 12 H 4.866724 2.507482 4.133968 2.245174 2.900236 13 H 4.204472 2.503039 2.511233 4.437219 5.043495 14 H 2.512108 4.204990 4.206297 3.595947 3.298537 15 C 3.686236 3.228461 3.207057 3.619007 4.216513 16 H 4.746644 4.143595 4.121479 4.235602 4.980424 17 C 3.205890 3.707856 3.688140 3.335788 3.679365 18 H 4.120456 4.769313 4.748905 3.825238 4.205513 19 O 5.686141 3.977872 5.199515 2.260677 3.321284 20 O 5.199685 4.596241 5.685100 1.403774 2.064444 21 C 5.911523 4.864624 5.911485 2.289064 3.259321 22 H 5.796873 5.057682 5.797725 2.983311 3.882911 23 H 6.959697 5.813953 6.959522 3.004997 3.911975 11 12 13 14 15 11 C 0.000000 12 H 1.067170 0.000000 13 H 3.596907 3.299073 0.000000 14 H 4.436749 5.043819 5.019030 0.000000 15 C 3.336089 3.679352 2.126721 3.443923 0.000000 16 H 3.825991 4.205557 2.490471 4.302475 1.087756 17 C 3.618505 4.216215 3.443923 2.126724 1.461968 18 H 4.234296 4.979325 4.302469 2.490468 2.183712 19 O 1.403772 2.064431 3.692985 5.033610 3.245541 20 O 2.260674 3.321283 5.034907 3.690666 3.734630 21 C 2.289060 3.259312 4.625945 4.623636 3.479766 22 H 2.983313 3.882928 4.407182 4.404609 2.940220 23 H 3.004987 3.911937 5.576755 5.574218 4.540162 16 17 18 19 20 16 H 0.000000 17 C 2.183706 0.000000 18 H 2.452431 1.087754 0.000000 19 O 3.318729 3.733637 4.089567 0.000000 20 O 4.091793 3.244940 3.317476 2.333955 0.000000 21 C 3.472032 3.478686 3.469668 1.458182 1.458185 22 H 2.720813 2.938935 2.717984 2.083598 2.083611 23 H 4.417950 4.539069 4.415509 2.082092 2.082087 21 22 23 21 C 0.000000 22 H 1.097949 0.000000 23 H 1.097036 1.868221 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7726754 0.8593339 0.8239793 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8281100583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000412 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549529623307E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.11D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000546095 0.000000636 0.000251991 2 6 0.000676420 0.000001478 0.000347394 3 6 0.000677747 -0.000000964 0.000348158 4 6 0.000542376 -0.000000168 0.000249300 5 1 0.000032408 -0.000001039 0.000026668 6 1 0.000045100 0.000000392 0.000007325 7 1 0.000031318 0.000001550 0.000026767 8 1 0.000044528 -0.000000712 0.000006274 9 6 -0.000928073 -0.000000643 -0.000535881 10 1 -0.000092143 -0.000001241 -0.000055876 11 6 -0.000928759 -0.000000384 -0.000536103 12 1 -0.000092287 0.000001142 -0.000055916 13 1 0.000063068 0.000000340 0.000033746 14 1 0.000062760 -0.000000263 0.000033550 15 6 0.000671683 0.000001030 0.000345225 16 1 0.000061068 0.000000487 0.000032308 17 6 0.000670031 -0.000000601 0.000344039 18 1 0.000060679 -0.000000441 0.000032049 19 8 -0.000916175 0.000009486 -0.000441070 20 8 -0.000914536 -0.000010055 -0.000440614 21 6 -0.000316361 -0.000000032 -0.000030192 22 1 0.000016492 -0.000000049 -0.000038397 23 1 -0.000013439 0.000000053 0.000049258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928759 RMS 0.000330424 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005602413 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 8.50956 # 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 2.272648 0.772297 -0.497572 2 6 0 1.452209 1.421110 0.577436 3 6 0 1.453565 -1.420912 0.576782 4 6 0 2.272058 -0.770827 -0.498948 5 1 0 1.922077 1.139868 -1.484031 6 1 0 3.319051 1.133783 -0.401971 7 1 0 1.918721 -1.136414 -1.485177 8 1 0 3.318413 -1.133240 -0.406633 9 6 0 -1.041471 0.672292 -1.320839 10 1 0 -0.560991 1.449473 -1.872199 11 6 0 -1.041680 -0.673100 -1.320594 12 1 0 -0.561503 -1.450641 -1.871710 13 1 0 1.451518 -2.509439 0.555077 14 1 0 1.448689 2.509637 0.555895 15 6 0 0.773809 -0.731415 1.504980 16 1 0 0.192743 -1.227027 2.279537 17 6 0 0.772812 0.730540 1.505100 18 1 0 0.190577 1.225242 2.279358 19 8 0 -1.897868 -1.167053 -0.323878 20 8 0 -1.897551 1.166869 -0.324338 21 6 0 -2.445199 0.000115 0.357681 22 1 0 -2.078272 0.000259 1.392569 23 1 0 -3.533639 0.000242 0.220987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499907 0.000000 3 C 2.575907 2.842022 0.000000 4 C 1.543125 2.575916 1.499911 0.000000 5 H 1.109554 2.132960 3.320248 2.177988 0.000000 6 H 1.111202 2.127650 3.311263 2.175578 1.767039 7 H 2.178028 3.318574 2.132834 1.109571 2.276285 8 H 2.175538 3.312977 2.127796 1.111181 2.877075 9 C 3.416308 3.222207 3.769307 3.706423 3.004642 10 H 3.221440 3.170881 4.277271 3.852494 2.532223 11 C 3.708275 3.769312 3.222655 3.415480 3.478134 12 H 3.855142 4.277886 3.171198 3.221132 3.609599 13 H 3.542896 3.930612 1.088745 2.192492 4.206759 14 H 2.192499 1.088746 3.930607 3.542891 2.502331 15 C 2.918541 2.440067 1.341278 2.502405 3.708693 16 H 4.004452 3.390580 2.127590 3.500235 4.770454 17 C 2.502388 1.341278 2.440070 2.918569 3.228507 18 H 3.500217 2.127585 3.390581 4.004477 4.143486 19 O 4.602657 4.328275 3.479617 4.192365 4.610837 20 O 4.192405 3.478322 4.328811 4.601173 3.991889 21 C 4.856522 4.154192 4.155441 4.855994 4.874838 22 H 4.806161 3.891986 3.893470 4.806015 5.057304 23 H 5.901302 5.196595 5.197930 5.900760 5.828436 6 7 8 9 10 6 H 0.000000 7 H 2.878898 0.000000 8 H 2.267028 1.767033 0.000000 9 C 4.480117 3.472918 4.806694 0.000000 10 H 4.161244 3.603549 4.885495 1.067178 0.000000 11 C 4.808811 3.000953 4.478555 1.345392 2.245138 12 H 4.888566 2.529754 4.159440 2.245144 2.900114 13 H 4.204365 2.503219 2.510797 4.456172 5.061110 14 H 2.511719 4.204830 4.206291 3.619236 3.325417 15 C 3.686962 3.227365 3.207918 3.640177 4.235953 16 H 4.747390 4.142497 4.122392 4.253635 4.996867 17 C 3.206689 3.706801 3.688967 3.358712 3.701627 18 H 4.121316 4.768189 4.749773 3.845142 4.224992 19 O 5.702297 3.989474 5.217046 2.260650 3.321257 20 O 5.217284 4.606147 5.701189 1.403743 2.064493 21 C 5.923585 4.871511 5.923503 2.289040 3.259332 22 H 5.799685 5.054641 5.800531 2.981471 3.880860 23 H 6.973690 5.825050 6.973471 3.006623 3.913865 11 12 13 14 15 11 C 0.000000 12 H 1.067178 0.000000 13 H 3.620264 3.326049 0.000000 14 H 4.455666 5.061417 5.019076 0.000000 15 C 3.359057 3.701672 2.126728 3.443928 0.000000 16 H 3.845982 4.225133 2.490554 4.302441 1.087753 17 C 3.639660 4.235657 3.443929 2.126731 1.461955 18 H 4.252271 4.995732 4.302436 2.490550 2.183650 19 O 1.403742 2.064480 3.713885 5.048910 3.266857 20 O 2.260648 3.321256 5.050235 3.711490 3.753138 21 C 2.289037 3.259323 4.639098 4.636740 3.494773 22 H 2.981474 3.880878 4.411280 4.408679 2.946582 23 H 3.006613 3.913826 5.591234 5.588633 4.553906 16 17 18 19 20 16 H 0.000000 17 C 2.183644 0.000000 18 H 2.452270 1.087752 0.000000 19 O 3.339464 3.752139 4.106277 0.000000 20 O 4.108556 3.266200 3.338101 2.333923 0.000000 21 C 3.486854 3.493664 3.484407 1.458210 1.458213 22 H 2.729552 2.945277 2.726656 2.083591 2.083605 23 H 4.430547 4.552780 4.428013 2.082115 2.082110 21 22 23 21 C 0.000000 22 H 1.098011 0.000000 23 H 1.096990 1.868341 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694281 0.8515862 0.8175511 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3034996711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000405 0.000000 0.000222 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551465092342E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.00D-08 Max=6.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000485133 0.000000653 0.000222099 2 6 0.000598652 0.000001222 0.000305143 3 6 0.000600266 -0.000000723 0.000306107 4 6 0.000480885 -0.000000251 0.000218989 5 1 0.000029526 -0.000000792 0.000023466 6 1 0.000040004 0.000000229 0.000006861 7 1 0.000028274 0.000001375 0.000023588 8 1 0.000039340 -0.000000607 0.000005646 9 6 -0.000823358 -0.000000544 -0.000470986 10 1 -0.000081915 -0.000001205 -0.000048891 11 6 -0.000824076 -0.000000442 -0.000471239 12 1 -0.000082067 0.000001115 -0.000048938 13 1 0.000055340 0.000000302 0.000029316 14 1 0.000054973 -0.000000221 0.000029074 15 6 0.000603634 0.000000898 0.000310446 16 1 0.000055057 0.000000427 0.000029106 17 6 0.000601680 -0.000000465 0.000309038 18 1 0.000054598 -0.000000376 0.000028802 19 8 -0.000809452 0.000008433 -0.000385661 20 8 -0.000807780 -0.000008980 -0.000385140 21 6 -0.000296340 -0.000000048 -0.000041779 22 1 0.000010257 -0.000000050 -0.000034636 23 1 -0.000012632 0.000000050 0.000039589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824076 RMS 0.000293056 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 = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005600767 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 8.76747 # 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 2.280470 0.772296 -0.493987 2 6 0 1.461828 1.421111 0.582345 3 6 0 1.463214 -1.420904 0.581711 4 6 0 2.279801 -0.770817 -0.495420 5 1 0 1.927562 1.139759 -1.479703 6 1 0 3.327007 1.133873 -0.400578 7 1 0 1.923918 -1.136191 -1.480864 8 1 0 3.326263 -1.133426 -0.405507 9 6 0 -1.054684 0.672286 -1.328458 10 1 0 -0.576357 1.449404 -1.881795 11 6 0 -1.054905 -0.673111 -1.328217 12 1 0 -0.576901 -1.450594 -1.881319 13 1 0 1.462089 -2.509453 0.560661 14 1 0 1.459179 2.509660 0.561423 15 6 0 0.783597 -0.731405 1.509980 16 1 0 0.203393 -1.226943 2.285227 17 6 0 0.782564 0.730538 1.510073 18 1 0 0.201128 1.225165 2.284976 19 8 0 -1.907604 -1.167042 -0.328545 20 8 0 -1.907265 1.166850 -0.328997 21 6 0 -2.450127 0.000114 0.356924 22 1 0 -2.075638 0.000250 1.389160 23 1 0 -3.539473 0.000253 0.227988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499875 0.000000 3 C 2.575880 2.842015 0.000000 4 C 1.543114 2.575889 1.499879 0.000000 5 H 1.109599 2.132629 3.319946 2.177886 0.000000 6 H 1.111172 2.127800 3.311420 2.175656 1.767198 7 H 2.177929 3.318154 2.132492 1.109617 2.275954 8 H 2.175612 3.313250 2.127956 1.111150 2.877088 9 C 3.439418 3.247266 3.790778 3.727639 3.022449 10 H 3.247452 3.197965 4.297368 3.874152 2.554832 11 C 3.729593 3.790772 3.247760 3.438512 3.493502 12 H 3.876918 4.297993 3.198353 3.247084 3.625405 13 H 3.542867 3.930623 1.088753 2.192445 4.206721 14 H 2.192451 1.088753 3.930618 3.542861 2.502440 15 C 2.918498 2.440047 1.341257 2.502360 3.707845 16 H 4.004402 3.390524 2.127613 3.500217 4.769563 17 C 2.502344 1.341257 2.440050 2.918525 3.227576 18 H 3.500199 2.127607 3.390524 4.004426 4.142545 19 O 4.618264 4.345264 3.500774 4.209418 4.621146 20 O 4.209516 3.499426 4.345801 4.616684 4.003843 21 C 4.868148 4.168146 4.169419 4.867550 4.882228 22 H 4.808116 3.896596 3.898093 4.807914 5.055143 23 H 5.915153 5.211278 5.212646 5.914543 5.839790 6 7 8 9 10 6 H 0.000000 7 H 2.879039 0.000000 8 H 2.267304 1.767194 0.000000 9 C 4.502581 3.487963 4.827539 0.000000 10 H 4.186861 3.619035 4.907227 1.067188 0.000000 11 C 4.829788 3.018465 4.500880 1.345397 2.245111 12 H 4.910454 2.552118 4.184890 2.245117 2.899997 13 H 4.204250 2.503389 2.510393 4.475085 5.078720 14 H 2.511377 4.204657 4.206308 3.642403 3.352143 15 C 3.687605 3.226349 3.208716 3.661469 4.255530 16 H 4.748048 4.141483 4.123240 4.271832 5.013473 17 C 3.207407 3.705816 3.689744 3.381736 3.724004 18 H 4.122093 4.767133 4.750591 3.865184 4.244614 19 O 5.718438 4.001168 5.234540 2.260625 3.321233 20 O 5.234865 4.616141 5.717250 1.403713 2.064542 21 C 5.935865 4.878619 5.935731 2.289015 3.259343 22 H 5.803175 5.052226 5.804015 2.979837 3.879051 23 H 6.987756 5.836122 6.987480 3.008044 3.915518 11 12 13 14 15 11 C 0.000000 12 H 1.067188 0.000000 13 H 3.643525 3.352899 0.000000 14 H 4.474527 5.078998 5.019113 0.000000 15 C 3.382137 3.724123 2.126737 3.443933 0.000000 16 H 3.866138 4.244877 2.490637 4.302406 1.087751 17 C 3.660931 4.255234 3.443933 2.126740 1.461943 18 H 4.270391 5.012288 4.302401 2.490633 2.183588 19 O 1.403712 2.064529 3.734646 5.064129 3.288238 20 O 2.260623 3.321233 5.065496 3.732149 3.771730 21 C 2.289012 3.259334 4.652405 4.649980 3.510218 22 H 2.979841 3.879072 4.415941 4.413300 2.953835 23 H 3.008034 3.915478 5.605793 5.603108 4.568124 16 17 18 19 20 16 H 0.000000 17 C 2.183582 0.000000 18 H 2.452109 1.087749 0.000000 19 O 3.360312 3.770719 4.123093 0.000000 20 O 4.125445 3.287511 3.358806 2.333892 0.000000 21 C 3.502170 3.509069 3.499613 1.458236 1.458239 22 H 2.739147 2.952501 2.736159 2.083582 2.083596 23 H 4.443792 4.566953 4.441138 2.082139 2.082134 21 22 23 21 C 0.000000 22 H 1.098068 0.000000 23 H 1.096950 1.868457 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7662630 0.8439040 0.8111403 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7810860773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000397 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553178783945E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.23D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.89D-08 Max=6.50D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000429516 0.000000665 0.000195265 2 6 0.000528260 0.000001030 0.000267427 3 6 0.000530201 -0.000000541 0.000268607 4 6 0.000424648 -0.000000331 0.000191678 5 1 0.000026771 -0.000000584 0.000020621 6 1 0.000035352 0.000000084 0.000006365 7 1 0.000025334 0.000001253 0.000020780 8 1 0.000034573 -0.000000525 0.000004958 9 6 -0.000728060 -0.000000458 -0.000412747 10 1 -0.000072623 -0.000001175 -0.000042623 11 6 -0.000728825 -0.000000493 -0.000413050 12 1 -0.000072782 0.000001093 -0.000042673 13 1 0.000048535 0.000000280 0.000025488 14 1 0.000048097 -0.000000194 0.000025194 15 6 0.000539405 0.000000765 0.000277413 16 1 0.000049334 0.000000372 0.000026033 17 6 0.000537103 -0.000000327 0.000275744 18 1 0.000048794 -0.000000315 0.000025681 19 8 -0.000712125 0.000007466 -0.000336121 20 8 -0.000710400 -0.000007999 -0.000335536 21 6 -0.000274755 -0.000000061 -0.000049079 22 1 0.000005416 -0.000000052 -0.000031022 23 1 -0.000011768 0.000000048 0.000031597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728825 RMS 0.000258948 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 = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005607767 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 9.02537 # 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 2.288310 0.772296 -0.490417 2 6 0 1.471433 1.421111 0.587214 3 6 0 1.472858 -1.420895 0.586608 4 6 0 2.287539 -0.770807 -0.491925 5 1 0 1.933170 1.139681 -1.475408 6 1 0 3.334980 1.133936 -0.399113 7 1 0 1.929149 -1.135964 -1.476590 8 1 0 3.334101 -1.133619 -0.404392 9 6 0 -1.067899 0.672280 -1.336024 10 1 0 -0.591731 1.449337 -1.891326 11 6 0 -1.068136 -0.673122 -1.335789 12 1 0 -0.592314 -1.450551 -1.890867 13 1 0 1.472588 -2.509463 0.566165 14 1 0 1.469570 2.509679 0.566849 15 6 0 0.793484 -0.731395 1.515028 16 1 0 0.214175 -1.226859 2.290988 17 6 0 0.792403 0.730536 1.515087 18 1 0 0.211779 1.225090 2.290641 19 8 0 -1.917301 -1.167032 -0.333143 20 8 0 -1.916937 1.166832 -0.333586 21 6 0 -2.455286 0.000113 0.355963 22 1 0 -2.073721 0.000240 1.385660 23 1 0 -3.545434 0.000266 0.234312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499847 0.000000 3 C 2.575856 2.842006 0.000000 4 C 1.543104 2.575864 1.499851 0.000000 5 H 1.109641 2.132326 3.319691 2.177792 0.000000 6 H 1.111143 2.127938 3.311542 2.175729 1.767347 7 H 2.177840 3.317743 2.132176 1.109661 2.275648 8 H 2.175681 3.313526 2.128106 1.111119 2.877077 9 C 3.462542 3.272277 3.812262 3.748862 3.040445 10 H 3.273464 3.224997 4.317513 3.895839 2.577596 11 C 3.750949 3.812238 3.272831 3.461532 3.509072 12 H 3.898756 4.318145 3.225476 3.273017 3.641425 13 H 3.542839 3.930630 1.088760 2.192401 4.206710 14 H 2.192408 1.088761 3.930625 3.542833 2.502526 15 C 2.918459 2.440028 1.341239 2.502321 3.707090 16 H 4.004356 3.390469 2.127637 3.500203 4.768772 17 C 2.502305 1.341239 2.440030 2.918486 3.226734 18 H 3.500185 2.127632 3.390470 4.004380 4.141692 19 O 4.633885 4.362230 3.521869 4.226450 4.631610 20 O 4.226625 3.520452 4.362774 4.632185 4.015946 21 C 4.879993 4.182324 4.183632 4.879305 4.889896 22 H 4.810722 3.901859 3.903374 4.810449 5.053633 23 H 5.929067 5.226116 5.227530 5.928368 5.851198 6 7 8 9 10 6 H 0.000000 7 H 2.879195 0.000000 8 H 2.267561 1.767344 0.000000 9 C 4.525072 3.503113 4.848382 0.000000 10 H 4.212510 3.634642 4.928974 1.067199 0.000000 11 C 4.850799 3.036077 4.523189 1.345403 2.245087 12 H 4.932397 2.574561 4.210319 2.245094 2.899888 13 H 4.204120 2.503557 2.510011 4.493984 5.096349 14 H 2.511077 4.204470 4.206353 3.665476 3.378744 15 C 3.688170 3.225398 3.209469 3.682873 4.275239 16 H 4.748622 4.140536 4.124039 4.290181 5.030234 17 C 3.208051 3.704881 3.690488 3.404842 3.746485 18 H 4.122799 4.766127 4.751379 3.885341 4.264360 19 O 5.734567 4.012931 5.251991 2.260602 3.321212 20 O 5.252429 4.626198 5.733279 1.403684 2.064590 21 C 5.948351 4.885918 5.948150 2.288990 3.259355 22 H 5.807299 5.050386 5.808137 2.978402 3.877475 23 H 7.001895 5.847159 7.001545 3.009275 3.916951 11 12 13 14 15 11 C 0.000000 12 H 1.067199 0.000000 13 H 3.666722 3.379663 0.000000 14 H 4.493352 5.096583 5.019143 0.000000 15 C 3.405317 3.746698 2.126747 3.443937 0.000000 16 H 3.886445 4.264783 2.490721 4.302370 1.087748 17 C 3.682303 4.274939 3.443937 2.126749 1.461932 18 H 4.288635 5.028979 4.302365 2.490717 2.183527 19 O 1.403683 2.064577 3.755293 5.079280 3.309663 20 O 2.260599 3.321212 5.080707 3.752659 3.790386 21 C 2.288986 3.259346 4.665872 4.663356 3.526053 22 H 2.978406 3.877498 4.421141 4.418444 2.961906 23 H 3.009265 3.916909 5.620446 5.617651 4.582769 16 17 18 19 20 16 H 0.000000 17 C 2.183521 0.000000 18 H 2.451950 1.087746 0.000000 19 O 3.381247 3.789355 4.139984 0.000000 20 O 4.142437 3.308847 3.379556 2.333864 0.000000 21 C 3.517926 3.524850 3.515222 1.458260 1.458263 22 H 2.749519 2.960532 2.746408 2.083572 2.083585 23 H 4.457624 4.581540 4.454810 2.082164 2.082160 21 22 23 21 C 0.000000 22 H 1.098120 0.000000 23 H 1.096914 1.868567 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7631781 0.8362907 0.8047511 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2611041898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000389 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554690361913E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.18D-07 Max=3.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.78D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000379025 0.000000663 0.000171321 2 6 0.000464288 0.000000882 0.000233524 3 6 0.000466631 -0.000000397 0.000234962 4 6 0.000373405 -0.000000404 0.000167157 5 1 0.000024224 -0.000000396 0.000018076 6 1 0.000031141 -0.000000047 0.000005924 7 1 0.000022562 0.000001171 0.000018286 8 1 0.000030214 -0.000000466 0.000004287 9 6 -0.000641414 -0.000000396 -0.000360467 10 1 -0.000064179 -0.000001151 -0.000036995 11 6 -0.000642220 -0.000000532 -0.000360813 12 1 -0.000064352 0.000001078 -0.000037052 13 1 0.000042471 0.000000267 0.000022129 14 1 0.000041950 -0.000000173 0.000021776 15 6 0.000479266 0.000000645 0.000246365 16 1 0.000043947 0.000000320 0.000023128 17 6 0.000476549 -0.000000198 0.000244384 18 1 0.000043308 -0.000000255 0.000022719 19 8 -0.000623823 0.000006612 -0.000292012 20 8 -0.000622016 -0.000007142 -0.000291354 21 6 -0.000251987 -0.000000074 -0.000052795 22 1 0.000001794 -0.000000056 -0.000027650 23 1 -0.000010785 0.000000048 0.000025102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642220 RMS 0.000227871 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 = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005648869 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 9.28328 # 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 2.296178 0.772297 -0.486854 2 6 0 1.481021 1.421111 0.592045 3 6 0 1.482501 -1.420885 0.591479 4 6 0 2.295271 -0.770797 -0.488459 5 1 0 1.938922 1.139637 -1.471141 6 1 0 3.342982 1.133968 -0.397554 7 1 0 1.934400 -1.135725 -1.472351 8 1 0 3.341923 -1.133824 -0.403300 9 6 0 -1.081120 0.672273 -1.343543 10 1 0 -0.607119 1.449272 -1.900800 11 6 0 -1.081375 -0.673136 -1.343316 12 1 0 -0.607749 -1.450514 -1.900362 13 1 0 1.483033 -2.509470 0.571602 14 1 0 1.479867 2.509697 0.572179 15 6 0 0.803457 -0.731384 1.520117 16 1 0 0.225072 -1.226774 2.296807 17 6 0 0.802310 0.730536 1.520127 18 1 0 0.222500 1.225016 2.296333 19 8 0 -1.926958 -1.167024 -0.337677 20 8 0 -1.926564 1.166815 -0.338108 21 6 0 -2.460651 0.000112 0.354825 22 1 0 -2.072447 0.000226 1.382088 23 1 0 -3.551512 0.000281 0.240028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499821 0.000000 3 C 2.575833 2.841997 0.000000 4 C 1.543095 2.575841 1.499826 0.000000 5 H 1.109681 2.132050 3.319487 2.177706 0.000000 6 H 1.111116 2.128063 3.311623 2.175797 1.767485 7 H 2.177759 3.317333 2.131883 1.109704 2.275366 8 H 2.175744 3.313814 2.128248 1.111090 2.877034 9 C 3.485693 3.297245 3.833767 3.770097 3.058654 10 H 3.299496 3.251984 4.337715 3.917561 2.600540 11 C 3.772355 3.833715 3.297881 3.484545 3.524866 12 H 3.920674 4.338351 3.252583 3.298941 3.657683 13 H 3.542813 3.930635 1.088767 2.192360 4.206734 14 H 2.192367 1.088767 3.930630 3.542806 2.502589 15 C 2.918425 2.440010 1.341223 2.502287 3.706430 16 H 4.004314 3.390416 2.127663 3.500193 4.768083 17 C 2.502271 1.341223 2.440012 2.918451 3.225978 18 H 3.500175 2.127657 3.390416 4.004338 4.140924 19 O 4.649526 4.379172 3.542907 4.243460 4.642247 20 O 4.243739 3.541397 4.379732 4.647670 4.028212 21 C 4.892046 4.196701 4.198057 4.891239 4.897848 22 H 4.813930 3.907713 3.909255 4.813563 5.052747 23 H 5.943049 5.241094 5.242568 5.942232 5.862687 6 7 8 9 10 6 H 0.000000 7 H 2.879375 0.000000 8 H 2.267800 1.767483 0.000000 9 C 4.547607 3.518353 4.869225 0.000000 10 H 4.238214 3.650356 4.950740 1.067211 0.000000 11 C 4.871860 3.053774 4.545485 1.345409 2.245066 12 H 4.954418 2.597077 4.235729 2.245073 2.899786 13 H 4.203964 2.503728 2.509643 4.512887 5.114014 14 H 2.510818 4.204260 4.206430 3.688464 3.405236 15 C 3.688657 3.224498 3.210187 3.704379 4.295073 16 H 4.749110 4.139644 4.124800 4.308673 5.047145 17 C 3.208625 3.703982 3.691212 3.428018 3.769060 18 H 4.123436 4.765153 4.752152 3.905591 4.284213 19 O 5.750688 4.024743 5.269394 2.260580 3.321194 20 O 5.269984 4.636297 5.749274 1.403655 2.064636 21 C 5.961028 4.893381 5.960741 2.288965 3.259369 22 H 5.812002 5.049063 5.812838 2.977153 3.876115 23 H 7.016110 5.858155 7.015662 3.010333 3.918184 11 12 13 14 15 11 C 0.000000 12 H 1.067211 0.000000 13 H 3.689881 3.406371 0.000000 14 H 4.512150 5.114183 5.019168 0.000000 15 C 3.428590 3.769393 2.126757 3.443940 0.000000 16 H 3.906893 4.284843 2.490805 4.302333 1.087745 17 C 3.703764 4.294763 3.443940 2.126759 1.461921 18 H 4.306984 5.045793 4.302328 2.490799 2.183466 19 O 1.403654 2.064622 3.775843 5.094366 3.331117 20 O 2.260577 3.321193 5.095881 3.773026 3.809091 21 C 2.288962 3.259360 4.679491 4.676851 3.542230 22 H 2.977157 3.876141 4.426839 4.424063 2.970712 23 H 3.010323 3.918139 5.635196 5.632252 4.597794 16 17 18 19 20 16 H 0.000000 17 C 2.183460 0.000000 18 H 2.451792 1.087743 0.000000 19 O 3.402251 3.808027 4.156926 0.000000 20 O 4.159518 3.330185 3.400315 2.333839 0.000000 21 C 3.534071 3.540955 3.531167 1.458284 1.458287 22 H 2.760587 2.969282 2.757306 2.083562 2.083575 23 H 4.471979 4.596486 4.468952 2.082191 2.082186 21 22 23 21 C 0.000000 22 H 1.098167 0.000000 23 H 1.096884 1.868671 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7601716 0.8287490 0.7983877 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7437744104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000383 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556018004946E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.14D-07 Max=3.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.68D-08 Max=6.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333401 0.000000637 0.000150068 2 6 0.000406069 0.000000769 0.000202955 3 6 0.000408911 -0.000000278 0.000204699 4 6 0.000326836 -0.000000464 0.000145191 5 1 0.000021913 -0.000000214 0.000015782 6 1 0.000027361 -0.000000173 0.000005571 7 1 0.000019973 0.000001125 0.000016067 8 1 0.000026243 -0.000000427 0.000003646 9 6 -0.000562731 -0.000000366 -0.000313567 10 1 -0.000056523 -0.000001133 -0.000031944 11 6 -0.000563600 -0.000000550 -0.000313982 12 1 -0.000056711 0.000001070 -0.000032007 13 1 0.000037030 0.000000255 0.000019152 14 1 0.000036406 -0.000000150 0.000018727 15 6 0.000423335 0.000000544 0.000217430 16 1 0.000038909 0.000000278 0.000020395 17 6 0.000420104 -0.000000085 0.000215065 18 1 0.000038149 -0.000000202 0.000019919 19 8 -0.000544010 0.000005882 -0.000252798 20 8 -0.000542083 -0.000006417 -0.000252059 21 6 -0.000228506 -0.000000088 -0.000053632 22 1 -0.000000806 -0.000000062 -0.000024570 23 1 -0.000009670 0.000000049 0.000019893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563600 RMS 0.000199610 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 = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005749389 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 9.54120 # 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 2.304085 0.772299 -0.483284 2 6 0 1.490589 1.421113 0.596836 3 6 0 1.492144 -1.420874 0.596325 4 6 0 2.302996 -0.770787 -0.485023 5 1 0 1.944856 1.139637 -1.466896 6 1 0 3.351026 1.133960 -0.395863 7 1 0 1.939656 -1.135464 -1.468145 8 1 0 3.349727 -1.134053 -0.402242 9 6 0 -1.094350 0.672265 -1.351021 10 1 0 -0.622527 1.449210 -1.910224 11 6 0 -1.094628 -0.673150 -1.350805 12 1 0 -0.623216 -1.450481 -1.909816 13 1 0 1.493433 -2.509474 0.576981 14 1 0 1.490064 2.509712 0.577410 15 6 0 0.813501 -0.731373 1.525236 16 1 0 0.236069 -1.226691 2.302676 17 6 0 0.812265 0.730537 1.525181 18 1 0 0.233257 1.224946 2.302026 19 8 0 -1.936578 -1.167018 -0.342151 20 8 0 -1.936147 1.166799 -0.342566 21 6 0 -2.466193 0.000110 0.353534 22 1 0 -2.071741 0.000209 1.378459 23 1 0 -3.557690 0.000299 0.245212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499798 0.000000 3 C 2.575812 2.841987 0.000000 4 C 1.543087 2.575820 1.499803 0.000000 5 H 1.109719 2.131801 3.319344 2.177626 0.000000 6 H 1.111092 2.128176 3.311654 2.175862 1.767613 7 H 2.177687 3.316910 2.131610 1.109745 2.275107 8 H 2.175801 3.314125 2.128384 1.111063 2.876946 9 C 3.508894 3.322172 3.855300 3.791347 3.077114 10 H 3.325572 3.278932 4.357981 3.939323 2.623705 11 C 3.793833 3.855203 3.322919 3.507558 3.540923 12 H 3.942695 4.358615 3.279690 3.324867 3.674219 13 H 3.542788 3.930637 1.088773 2.192323 4.206807 14 H 2.192329 1.088773 3.930632 3.542781 2.502624 15 C 2.918394 2.439993 1.341210 2.502257 3.705873 16 H 4.004276 3.390365 2.127690 3.500187 4.767508 17 C 2.502240 1.341210 2.439995 2.918420 3.225314 18 H 3.500167 2.127684 3.390365 4.004299 4.140244 19 O 4.665200 4.396088 3.563890 4.260446 4.653089 20 O 4.260868 3.562256 4.396674 4.663139 4.040673 21 C 4.904294 4.211243 4.212668 4.903328 4.906102 22 H 4.817683 3.914090 3.915672 4.817191 5.052464 23 H 5.957105 5.256184 5.257741 5.956128 5.874301 6 7 8 9 10 6 H 0.000000 7 H 2.879590 0.000000 8 H 2.268022 1.767612 0.000000 9 C 4.570213 3.533666 4.890070 0.000000 10 H 4.264011 3.666163 4.972530 1.067224 0.000000 11 C 4.892995 3.071544 4.567767 1.345416 2.245048 12 H 4.976544 2.619661 4.261125 2.245055 2.899691 13 H 4.203770 2.503909 2.509280 4.531807 5.131730 14 H 2.510604 4.204014 4.206553 3.711368 3.431622 15 C 3.689054 3.223638 3.210882 3.725983 4.315032 16 H 4.749499 4.138795 4.125534 4.327303 5.064204 17 C 3.209123 3.703103 3.691933 3.451248 3.791718 18 H 4.123999 4.764192 4.752928 3.925908 4.304151 19 O 5.766813 4.036588 5.286749 2.260560 3.321179 20 O 5.287543 4.646417 5.765236 1.403627 2.064680 21 C 5.973880 4.900974 5.973479 2.288942 3.259385 22 H 5.817217 5.048189 5.818055 2.976074 3.874953 23 H 7.030400 5.869102 7.029820 3.011236 3.919238 11 12 13 14 15 11 C 0.000000 12 H 1.067223 0.000000 13 H 3.713018 3.433050 0.000000 14 H 4.530922 5.131801 5.019187 0.000000 15 C 3.451950 3.792210 2.126767 3.443943 0.000000 16 H 3.927478 4.305060 2.490887 4.302296 1.087741 17 C 3.725302 4.314702 3.443943 2.126769 1.461910 18 H 4.325416 5.062714 4.302292 2.490881 2.183408 19 O 1.403626 2.064665 3.796309 5.109384 3.352589 20 O 2.260556 3.321177 5.111024 3.793242 3.827833 21 C 2.288939 3.259376 4.693248 4.690436 3.558700 22 H 2.976079 3.874981 4.432984 4.430094 2.980164 23 H 3.011225 3.919189 5.650033 5.646887 4.613146 16 17 18 19 20 16 H 0.000000 17 C 2.183401 0.000000 18 H 2.451638 1.087740 0.000000 19 O 3.423312 3.826719 4.173889 0.000000 20 O 4.176676 3.351502 3.421047 2.333817 0.000000 21 C 3.550552 3.557326 3.547376 1.458306 1.458310 22 H 2.772264 2.978656 2.768749 2.083552 2.083565 23 H 4.486788 4.611732 4.483472 2.082217 2.082213 21 22 23 21 C 0.000000 22 H 1.098210 0.000000 23 H 1.096859 1.868768 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7572419 0.8212814 0.7920537 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2292994954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000377 0.000000 0.000189 Rot= 1.000000 -0.000001 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557178539894E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.58D-08 Max=6.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292363 0.000000587 0.000131286 2 6 0.000353091 0.000000682 0.000175372 3 6 0.000356570 -0.000000175 0.000177499 4 6 0.000284569 -0.000000519 0.000125487 5 1 0.000019857 -0.000000031 0.000013704 6 1 0.000023992 -0.000000294 0.000005334 7 1 0.000017560 0.000001120 0.000014093 8 1 0.000022615 -0.000000416 0.000003038 9 6 -0.000491484 -0.000000338 -0.000271523 10 1 -0.000049592 -0.000001121 -0.000027422 11 6 -0.000492427 -0.000000583 -0.000271993 12 1 -0.000049801 0.000001068 -0.000027491 13 1 0.000032169 0.000000248 0.000016527 14 1 0.000031411 -0.000000127 0.000016009 15 6 0.000371577 0.000000458 0.000190611 16 1 0.000034247 0.000000239 0.000017868 17 6 0.000367688 0.000000022 0.000187755 18 1 0.000033329 -0.000000146 0.000017306 19 8 -0.000472011 0.000005287 -0.000218009 20 8 -0.000469920 -0.000005841 -0.000217147 21 6 -0.000204802 -0.000000102 -0.000052261 22 1 -0.000002574 -0.000000068 -0.000021804 23 1 -0.000008426 0.000000050 0.000015761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492427 RMS 0.000173959 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 = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005936193 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 9.79911 # 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 2.312053 0.772302 -0.479692 2 6 0 1.500128 1.421115 0.601581 3 6 0 1.501789 -1.420861 0.601149 4 6 0 2.310712 -0.770776 -0.481616 5 1 0 1.951030 1.139695 -1.462666 6 1 0 3.359135 1.133896 -0.393985 7 1 0 1.944891 -1.135165 -1.463969 8 1 0 3.357506 -1.134321 -0.401241 9 6 0 -1.107595 0.672255 -1.358466 10 1 0 -0.637964 1.449148 -1.919609 11 6 0 -1.107903 -0.673167 -1.358265 12 1 0 -0.638730 -1.450456 -1.919240 13 1 0 1.503804 -2.509475 0.582316 14 1 0 1.500149 2.509727 0.582533 15 6 0 0.823608 -0.731360 1.530379 16 1 0 0.247157 -1.226607 2.308588 17 6 0 0.822245 0.730540 1.530232 18 1 0 0.244012 1.224879 2.307693 19 8 0 -1.946161 -1.167015 -0.346569 20 8 0 -1.945683 1.166784 -0.346963 21 6 0 -2.471881 0.000107 0.352118 22 1 0 -2.071519 0.000188 1.374789 23 1 0 -3.563950 0.000321 0.249945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499777 0.000000 3 C 2.575793 2.841976 0.000000 4 C 1.543080 2.575800 1.499782 0.000000 5 H 1.109754 2.131578 3.319277 2.177552 0.000000 6 H 1.111070 2.128274 3.311617 2.175924 1.767731 7 H 2.177622 3.316455 2.131355 1.109785 2.274869 8 H 2.175853 3.314476 2.128515 1.111036 2.876795 9 C 3.532173 3.347058 3.876869 3.812615 3.095891 10 H 3.351728 3.305847 4.378324 3.961134 2.647158 11 C 3.815412 3.876704 3.347961 3.530576 3.557308 12 H 3.964855 4.378946 3.306821 3.350812 3.691097 13 H 3.542765 3.930638 1.088778 2.192287 4.206947 14 H 2.192295 1.088779 3.930632 3.542757 2.502622 15 C 2.918365 2.439978 1.341198 2.502231 3.705435 16 H 4.004240 3.390316 2.127718 3.500183 4.767067 17 C 2.502212 1.341198 2.439980 2.918393 3.224748 18 H 3.500163 2.127712 3.390315 4.004265 4.139659 19 O 4.680925 4.412971 3.584825 4.277407 4.664191 20 O 4.278031 3.583020 4.413602 4.678586 4.053381 21 C 4.916729 4.225915 4.227438 4.915544 4.914697 22 H 4.821925 3.920912 3.922554 4.821263 5.052774 23 H 5.971242 5.271355 5.273027 5.970044 5.886103 6 7 8 9 10 6 H 0.000000 7 H 2.879859 0.000000 8 H 2.268229 1.767731 0.000000 9 C 4.592930 3.549023 4.910918 0.000000 10 H 4.289955 3.682041 4.994350 1.067238 0.000000 11 C 4.914238 3.089363 4.590036 1.345422 2.245033 12 H 4.998820 2.642305 4.286510 2.245040 2.899604 13 H 4.203518 2.504109 2.508912 4.550763 5.149514 14 H 2.510444 4.203713 4.206741 3.734181 3.457900 15 C 3.689344 3.222802 3.211569 3.747680 4.335116 16 H 4.749767 4.137976 4.126253 4.346069 5.081413 17 C 3.209535 3.702219 3.692674 3.474515 3.814448 18 H 4.124480 4.763216 4.753735 3.946259 4.324149 19 O 5.782957 4.048441 5.304049 2.260540 3.321165 20 O 5.305128 4.656526 5.781162 1.403599 2.064721 21 C 5.986894 4.908655 5.986337 2.288921 3.259404 22 H 5.822874 5.047685 5.823719 2.975149 3.873968 23 H 7.044767 5.879979 7.044005 3.012003 3.920135 11 12 13 14 15 11 C 0.000000 12 H 1.067237 0.000000 13 H 3.736160 3.459733 0.000000 14 H 4.549664 5.149439 5.019203 0.000000 15 C 3.475397 3.815155 2.126778 3.443946 0.000000 16 H 3.948201 4.325441 2.490969 4.302260 1.087738 17 C 3.746902 4.334749 3.443946 2.126779 1.461901 18 H 4.343904 5.079726 4.302255 2.490962 2.183350 19 O 1.403599 2.064705 3.816711 5.124325 3.374070 20 O 2.260537 3.321163 5.126148 3.813294 3.846600 21 C 2.288918 3.259393 4.707129 4.704073 3.575415 22 H 2.975155 3.874001 4.439522 4.436470 2.990172 23 H 3.011991 3.920080 5.664951 5.661522 4.628772 16 17 18 19 20 16 H 0.000000 17 C 2.183344 0.000000 18 H 2.451488 1.087737 0.000000 19 O 3.444424 3.845409 4.190837 0.000000 20 O 4.193902 3.372772 3.441705 2.333798 0.000000 21 C 3.567320 3.573899 3.563764 1.458328 1.458332 22 H 2.784468 2.988553 2.780622 2.083543 2.083557 23 H 4.501988 4.627209 4.498271 2.082245 2.082240 21 22 23 21 C 0.000000 22 H 1.098248 0.000000 23 H 1.096838 1.868857 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7543879 0.8138900 0.7857526 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7178707569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000372 0.000000 0.000183 Rot= 1.000000 -0.000001 -0.000036 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558187562802E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.49D-08 Max=6.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255655 0.000000502 0.000114801 2 6 0.000304937 0.000000617 0.000150495 3 6 0.000309270 -0.000000086 0.000153122 4 6 0.000246203 -0.000000577 0.000107762 5 1 0.000018066 0.000000169 0.000011815 6 1 0.000021022 -0.000000420 0.000005223 7 1 0.000015285 0.000001166 0.000012352 8 1 0.000019290 -0.000000431 0.000002430 9 6 -0.000427121 -0.000000331 -0.000233891 10 1 -0.000043343 -0.000001116 -0.000023379 11 6 -0.000428180 -0.000000617 -0.000234462 12 1 -0.000043576 0.000001076 -0.000023456 13 1 0.000027831 0.000000250 0.000014212 14 1 0.000026894 -0.000000095 0.000013574 15 6 0.000323959 0.000000393 0.000165924 16 1 0.000029958 0.000000209 0.000015543 17 6 0.000319184 0.000000123 0.000162424 18 1 0.000028827 -0.000000093 0.000014862 19 8 -0.000407199 0.000004812 -0.000187119 20 8 -0.000404876 -0.000005397 -0.000186114 21 6 -0.000181317 -0.000000127 -0.000049280 22 1 -0.000003685 -0.000000080 -0.000019349 23 1 -0.000007083 0.000000055 0.000012510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428180 RMS 0.000150731 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 = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006236140 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 10.05702 # 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 2.320110 0.772307 -0.476055 2 6 0 1.509626 1.421119 0.606273 3 6 0 1.511442 -1.420847 0.605957 4 6 0 2.318411 -0.770764 -0.478242 5 1 0 1.957535 1.139838 -1.458442 6 1 0 3.367343 1.133751 -0.391833 7 1 0 1.950055 -1.134801 -1.459822 8 1 0 3.365244 -1.134653 -0.400340 9 6 0 -1.120863 0.672243 -1.365887 10 1 0 -0.653444 1.449087 -1.928968 11 6 0 -1.121210 -0.673187 -1.365706 12 1 0 -0.654312 -1.450437 -1.928654 13 1 0 1.514167 -2.509473 0.587622 14 1 0 1.510099 2.509741 0.587534 15 6 0 0.833766 -0.731345 1.535541 16 1 0 0.258333 -1.226523 2.314541 17 6 0 0.832223 0.730546 1.535260 18 1 0 0.254709 1.224817 2.313294 19 8 0 -1.955708 -1.167015 -0.350935 20 8 0 -1.955170 1.166768 -0.351299 21 6 0 -2.477684 0.000104 0.350604 22 1 0 -2.071696 0.000158 1.371092 23 1 0 -3.570268 0.000349 0.254307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499758 0.000000 3 C 2.575775 2.841966 0.000000 4 C 1.543074 2.575782 1.499764 0.000000 5 H 1.109785 2.131382 3.319315 2.177482 0.000000 6 H 1.111050 2.128357 3.311483 2.175983 1.767838 7 H 2.177567 3.315938 2.131114 1.109823 2.274651 8 H 2.175899 3.314899 2.128643 1.111010 2.876549 9 C 3.555574 3.371899 3.898490 3.833900 3.115084 10 H 3.378018 3.332732 4.398760 3.982997 2.671000 11 C 3.837136 3.898219 3.373026 3.553605 3.574120 12 H 3.987206 4.399354 3.334009 3.376793 3.708418 13 H 3.542743 3.930638 1.088783 2.192254 4.207187 14 H 2.192262 1.088783 3.930631 3.542733 2.502569 15 C 2.918340 2.439965 1.341187 2.502208 3.705148 16 H 4.004207 3.390269 2.127747 3.500182 4.766798 17 C 2.502187 1.341188 2.439966 2.918369 3.224299 18 H 3.500159 2.127739 3.390268 4.004233 4.139183 19 O 4.696727 4.429811 3.605718 4.294335 4.675641 20 O 4.295250 3.603672 4.430517 4.694000 4.066417 21 C 4.929349 4.240671 4.242338 4.927854 4.923699 22 H 4.826606 3.928097 3.929830 4.825702 5.053696 23 H 5.985474 5.286567 5.288405 5.983960 5.898182 6 7 8 9 10 6 H 0.000000 7 H 2.880213 0.000000 8 H 2.268420 1.767841 0.000000 9 C 4.615817 3.564375 4.931766 0.000000 10 H 4.316127 3.697943 5.016200 1.067252 0.000000 11 C 4.935642 3.107188 4.612283 1.345429 2.245019 12 H 5.021310 2.664987 4.311878 2.245027 2.899524 13 H 4.203174 2.504346 2.508523 4.569780 5.167393 14 H 2.510351 4.203321 4.207025 3.756889 3.484061 15 C 3.689493 3.221968 3.212269 3.769472 4.355329 16 H 4.749873 4.137168 4.126975 4.364980 5.098783 17 C 3.209843 3.701295 3.693469 3.497800 3.837236 18 H 4.124863 4.762184 4.754612 3.966600 4.344172 19 O 5.799143 4.060254 5.321280 2.260522 3.321154 20 O 5.322769 4.666565 5.797046 1.403571 2.064760 21 C 6.000058 4.916353 5.999283 2.288902 3.259424 22 H 5.828900 5.047444 5.829759 2.974363 3.873142 23 H 7.059217 5.890736 7.058195 3.012649 3.920892 11 12 13 14 15 11 C 0.000000 12 H 1.067250 0.000000 13 H 3.759341 3.486473 0.000000 14 H 4.568365 5.167096 5.019215 0.000000 15 C 3.498935 3.838243 2.126789 3.443949 0.000000 16 H 3.969073 4.346005 2.491050 4.302225 1.087735 17 C 3.768550 4.354902 3.443949 2.126790 1.461892 18 H 4.362409 5.096806 4.302220 2.491040 2.183295 19 O 1.403572 2.064742 3.837071 5.139170 3.395550 20 O 2.260518 3.321151 5.141265 3.833154 3.865379 21 C 2.288899 3.259413 4.721125 4.717714 3.592324 22 H 2.974371 3.873181 4.446401 4.443110 3.000642 23 H 3.012636 3.920829 5.679945 5.676109 4.644615 16 17 18 19 20 16 H 0.000000 17 C 2.183288 0.000000 18 H 2.451343 1.087733 0.000000 19 O 3.465585 3.864069 4.207721 0.000000 20 O 4.211192 3.393958 3.462223 2.333782 0.000000 21 C 3.584334 3.590604 3.580230 1.458348 1.458353 22 H 2.797119 2.998860 2.792794 2.083536 2.083551 23 H 4.517517 4.642839 4.513225 2.082272 2.082267 21 22 23 21 C 0.000000 22 H 1.098281 0.000000 23 H 1.096820 1.868937 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7516086 0.8065768 0.7794875 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2096775069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000368 0.000000 0.000179 Rot= 1.000000 -0.000001 -0.000034 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559059551200E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.40D-08 Max=6.16D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223086 0.000000376 0.000100481 2 6 0.000261217 0.000000588 0.000128063 3 6 0.000266739 0.000000003 0.000131372 4 6 0.000211294 -0.000000637 0.000091707 5 1 0.000016558 0.000000399 0.000010088 6 1 0.000018447 -0.000000572 0.000005265 7 1 0.000013107 0.000001279 0.000010848 8 1 0.000016197 -0.000000479 0.000001772 9 6 -0.000369168 -0.000000340 -0.000200288 10 1 -0.000037728 -0.000001119 -0.000019770 11 6 -0.000370376 -0.000000663 -0.000200987 12 1 -0.000037998 0.000001099 -0.000019853 13 1 0.000023989 0.000000254 0.000012188 14 1 0.000022802 -0.000000066 0.000011384 15 6 0.000280418 0.000000358 0.000143391 16 1 0.000026051 0.000000190 0.000013420 17 6 0.000274411 0.000000211 0.000138968 18 1 0.000024618 -0.000000040 0.000012584 19 8 -0.000348979 0.000004439 -0.000159723 20 8 -0.000346304 -0.000005079 -0.000158514 21 6 -0.000158418 -0.000000166 -0.000045179 22 1 -0.000004292 -0.000000090 -0.000017190 23 1 -0.000005671 0.000000056 0.000009971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370376 RMS 0.000129753 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 = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006687642 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 10.31493 # 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 2.328301 0.772314 -0.472339 2 6 0 1.519065 1.421125 0.610898 3 6 0 1.521112 -1.420830 0.610757 4 6 0 2.326071 -0.770751 -0.474914 5 1 0 1.964521 1.140109 -1.454214 6 1 0 3.375703 1.133480 -0.389265 7 1 0 1.955052 -1.134325 -1.455706 8 1 0 3.372910 -1.135094 -0.399630 9 6 0 -1.134166 0.672226 -1.373294 10 1 0 -0.668984 1.449024 -1.938315 11 6 0 -1.134566 -0.673210 -1.373142 12 1 0 -0.669990 -1.450428 -1.938081 13 1 0 1.524559 -2.509467 0.592929 14 1 0 1.519874 2.509755 0.592381 15 6 0 0.843971 -0.731328 1.540717 16 1 0 0.269607 -1.226437 2.320544 17 6 0 0.842159 0.730555 1.540238 18 1 0 0.265272 1.224762 2.318773 19 8 0 -1.965221 -1.167018 -0.355249 20 8 0 -1.964600 1.166750 -0.355571 21 6 0 -2.483564 0.000098 0.349022 22 1 0 -2.072185 0.000117 1.367381 23 1 0 -3.576618 0.000385 0.258382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499740 0.000000 3 C 2.575758 2.841956 0.000000 4 C 1.543069 2.575765 1.499748 0.000000 5 H 1.109814 2.131217 3.319506 2.177414 0.000000 6 H 1.111033 2.128420 3.311201 2.176042 1.767936 7 H 2.177520 3.315307 2.130881 1.109861 2.274453 8 H 2.175937 3.315443 2.128775 1.110984 2.876153 9 C 3.579163 3.396690 3.920184 3.855192 3.134856 10 H 3.404517 3.359587 4.419316 4.004909 2.695390 11 C 3.859071 3.919746 3.398149 3.576637 3.591522 12 H 4.009829 4.419850 3.361306 3.402822 3.726346 13 H 3.542722 3.930637 1.088788 2.192224 4.207584 14 H 2.192233 1.088788 3.930629 3.542710 2.502437 15 C 2.918315 2.439952 1.341178 2.502187 3.705066 16 H 4.004176 3.390225 2.127775 3.500183 4.766767 17 C 2.502164 1.341179 2.439953 2.918347 3.223999 18 H 3.500157 2.127767 3.390223 4.004204 4.138845 19 O 4.712647 4.446591 3.626583 4.311210 4.687582 20 O 4.312564 3.624181 4.447421 4.709354 4.079916 21 C 4.942165 4.255460 4.257344 4.940209 4.933228 22 H 4.831680 3.935557 3.937430 4.830418 5.055291 23 H 5.999824 5.301769 5.303855 5.997842 5.910683 6 7 8 9 10 6 H 0.000000 7 H 2.880709 0.000000 8 H 2.268599 1.767942 0.000000 9 C 4.638964 3.579621 4.952591 0.000000 10 H 4.342651 3.713781 5.038067 1.067267 0.000000 11 C 4.957285 3.124929 4.634480 1.345436 2.245009 12 H 5.044110 2.687649 4.337201 2.245017 2.899452 13 H 4.202678 2.504645 2.508083 4.588902 5.185410 14 H 2.510351 4.202780 4.207464 3.779460 3.510082 15 C 3.689445 3.221095 3.213021 3.791365 4.375686 16 H 4.749748 4.136336 4.127734 4.384055 5.116339 17 C 3.210011 3.700268 3.694379 3.521069 3.860062 18 H 4.125116 4.761022 4.755633 3.986863 4.364164 19 O 5.815404 4.071930 5.338411 2.260506 3.321145 20 O 5.340513 4.676422 5.812869 1.403544 2.064796 21 C 6.013371 4.923949 6.012273 2.288887 3.259448 22 H 5.835221 5.047317 5.836102 2.973703 3.872458 23 H 7.073763 5.901274 7.072357 3.013189 3.921526 11 12 13 14 15 11 C 0.000000 12 H 1.067265 0.000000 13 H 3.782621 3.513349 0.000000 14 H 4.587003 5.184765 5.019224 0.000000 15 C 3.522578 3.861505 2.126800 3.443952 0.000000 16 H 3.990122 4.366795 2.491129 4.302191 1.087731 17 C 3.790221 4.375155 3.443952 2.126801 1.461884 18 H 4.380876 5.113918 4.302186 2.491117 2.183243 19 O 1.403545 2.064776 3.857431 5.153887 3.417027 20 O 2.260500 3.321140 5.156400 3.852770 3.884158 21 C 2.288883 3.259434 4.735235 4.731292 3.609378 22 H 2.973712 3.872506 4.453577 4.449921 3.011482 23 H 3.013174 3.921452 5.695023 5.690582 4.660622 16 17 18 19 20 16 H 0.000000 17 C 2.183235 0.000000 18 H 2.451203 1.087730 0.000000 19 O 3.486812 3.882658 4.224465 0.000000 20 O 4.228548 3.415004 3.482500 2.333768 0.000000 21 C 3.601561 3.607353 3.596640 1.458368 1.458373 22 H 2.810150 3.009455 2.805104 2.083530 2.083548 23 H 4.533327 4.658529 4.528181 2.082300 2.082294 21 22 23 21 C 0.000000 22 H 1.098311 0.000000 23 H 1.096805 1.869010 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7489034 0.7993441 0.7732620 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7049338095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000364 0.000000 0.000175 Rot= 1.000000 -0.000002 -0.000032 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559807974475E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.98D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.31D-08 Max=6.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194574 0.000000183 0.000088280 2 6 0.000221522 0.000000588 0.000107811 3 6 0.000228784 0.000000091 0.000112104 4 6 0.000179332 -0.000000730 0.000076952 5 1 0.000015395 0.000000685 0.000008515 6 1 0.000016257 -0.000000775 0.000005511 7 1 0.000010958 0.000001506 0.000009612 8 1 0.000013236 -0.000000561 0.000000991 9 6 -0.000317157 -0.000000374 -0.000170340 10 1 -0.000032706 -0.000001131 -0.000016551 11 6 -0.000318590 -0.000000724 -0.000171219 12 1 -0.000033025 0.000001139 -0.000016641 13 1 0.000020627 0.000000277 0.000010444 14 1 0.000019078 -0.000000027 0.000009400 15 6 0.000240929 0.000000363 0.000123023 16 1 0.000022546 0.000000189 0.000011516 17 6 0.000233113 0.000000295 0.000117263 18 1 0.000020670 0.000000013 0.000010451 19 8 -0.000296796 0.000004150 -0.000135473 20 8 -0.000293624 -0.000004893 -0.000133967 21 6 -0.000136393 -0.000000215 -0.000040369 22 1 -0.000004519 -0.000000112 -0.000015317 23 1 -0.000004214 0.000000064 0.000008003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318590 RMS 0.000110868 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 = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007351179 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 10.57284 # 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 2.336701 0.772323 -0.468486 2 6 0 1.528411 1.421136 0.615433 3 6 0 1.530822 -1.420809 0.615567 4 6 0 2.333647 -0.770734 -0.471665 5 1 0 1.972247 1.140590 -1.449961 6 1 0 3.384309 1.133000 -0.386037 7 1 0 1.959684 -1.133651 -1.451625 8 1 0 3.380437 -1.135726 -0.399293 9 6 0 -1.147513 0.672204 -1.380697 10 1 0 -0.684600 1.448956 -1.947670 11 6 0 -1.147988 -0.673240 -1.380589 12 1 0 -0.685808 -1.450430 -1.947554 13 1 0 1.535050 -2.509457 0.598291 14 1 0 1.529400 2.509771 0.597020 15 6 0 0.854228 -0.731304 1.545913 16 1 0 0.281020 -1.226347 2.326628 17 6 0 0.851996 0.730570 1.545122 18 1 0 0.275576 1.224716 2.324038 19 8 0 -1.974697 -1.167026 -0.359514 20 8 0 -1.973960 1.166730 -0.359772 21 6 0 -2.489479 0.000089 0.347403 22 1 0 -2.072888 0.000055 1.363670 23 1 0 -3.582963 0.000436 0.262258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499724 0.000000 3 C 2.575741 2.841946 0.000000 4 C 1.543064 2.575749 1.499733 0.000000 5 H 1.109837 2.131091 3.319944 2.177345 0.000000 6 H 1.111021 2.128455 3.310675 2.176104 1.768024 7 H 2.177485 3.314463 2.130650 1.109901 2.274276 8 H 2.175965 3.316205 2.128918 1.110958 2.875503 9 C 3.603040 3.421404 3.941986 3.876452 3.155485 10 H 3.431338 3.386398 4.440026 4.026839 2.720596 11 C 3.881320 3.941272 3.423379 3.599644 3.609800 12 H 4.032844 4.440445 3.388792 3.428898 3.745162 13 H 3.542702 3.930635 1.088792 2.192195 4.208244 14 H 2.192206 1.088792 3.930625 3.542686 2.502180 15 C 2.918291 2.439941 1.341171 2.502170 3.705295 16 H 4.004144 3.390183 2.127804 3.500187 4.767102 17 C 2.502142 1.341171 2.439941 2.918328 3.223911 18 H 3.500155 2.127793 3.390180 4.004177 4.138699 19 O 4.728753 4.463280 3.647444 4.327985 4.700269 20 O 4.330032 3.644496 4.464319 4.724592 4.094111 21 C 4.955203 4.270206 4.272433 4.952534 4.943507 22 H 4.837114 3.943182 3.945280 4.835299 5.057712 23 H 6.014335 5.316886 5.319358 6.011624 5.923850 6 7 8 9 10 6 H 0.000000 7 H 2.881448 0.000000 8 H 2.268768 1.768035 0.000000 9 C 4.662520 3.594553 4.973339 0.000000 10 H 4.369731 3.729365 5.059900 1.067282 0.000000 11 C 4.979293 3.142396 4.656552 1.345443 2.245000 12 H 5.067375 2.710151 4.362396 2.245010 2.899386 13 H 4.201922 2.505058 2.507542 4.608199 5.203633 14 H 2.510496 4.201978 4.208163 3.801826 3.535898 15 C 3.689088 3.220116 3.213894 3.813377 4.396208 16 H 4.749260 4.135421 4.128589 4.403346 5.134130 17 C 3.209975 3.699026 3.695515 3.544272 3.882886 18 H 4.125183 4.759595 4.756930 4.006933 4.384029 19 O 5.831789 4.083280 5.355373 2.260490 3.321137 20 O 5.358439 4.685878 5.828588 1.403517 2.064829 21 C 6.026841 4.931219 6.025243 2.288874 3.259474 22 H 5.841749 5.047060 5.842670 2.973155 3.871902 23 H 7.088432 5.911386 7.086428 3.013634 3.922053 11 12 13 14 15 11 C 0.000000 12 H 1.067279 0.000000 13 H 3.806095 3.540491 0.000000 14 H 4.605530 5.202422 5.019231 0.000000 15 C 3.546358 3.884991 2.126812 3.443955 0.000000 16 H 4.011415 4.387892 2.491206 4.302160 1.087728 17 C 3.811877 4.395496 3.443955 2.126812 1.461877 18 H 4.399208 5.130999 4.302153 2.491190 2.183193 19 O 1.403519 2.064805 3.877864 5.168413 3.438505 20 O 2.260484 3.321131 5.171594 3.872046 3.902924 21 C 2.288870 3.259457 4.749484 4.744703 3.626533 22 H 2.973167 3.871963 4.461017 4.456782 3.022600 23 H 3.013617 3.921962 5.710214 5.704831 4.676739 16 17 18 19 20 16 H 0.000000 17 C 2.183184 0.000000 18 H 2.451071 1.087726 0.000000 19 O 3.508152 3.901116 4.240944 0.000000 20 O 4.245998 3.435823 3.502372 2.333757 0.000000 21 C 3.618997 3.624030 3.612801 1.458386 1.458393 22 H 2.823514 3.020186 2.817336 2.083527 2.083547 23 H 4.549394 4.674153 4.542921 2.082328 2.082320 21 22 23 21 C 0.000000 22 H 1.098338 0.000000 23 H 1.096794 1.869074 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7462724 0.7921956 0.7670805 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2039436029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000362 0.000001 0.000171 Rot= 1.000000 -0.000002 -0.000030 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560445425253E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.12D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.90D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.94D-07 Max=3.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.23D-08 Max=6.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170276 -0.000000116 0.000078284 2 6 0.000185388 0.000000630 0.000089414 3 6 0.000195333 0.000000195 0.000095215 4 6 0.000149654 -0.000000873 0.000062987 5 1 0.000014707 0.000001051 0.000007120 6 1 0.000014433 -0.000001103 0.000006065 7 1 0.000008742 0.000001939 0.000008755 8 1 0.000010200 -0.000000673 -0.000000047 9 6 -0.000270647 -0.000000438 -0.000143690 10 1 -0.000028239 -0.000001152 -0.000013681 11 6 -0.000272431 -0.000000819 -0.000144856 12 1 -0.000028628 0.000001208 -0.000013775 13 1 0.000017758 0.000000333 0.000008986 14 1 0.000015643 0.000000011 0.000007567 15 6 0.000205566 0.000000434 0.000104936 16 1 0.000019490 0.000000219 0.000009843 17 6 0.000194946 0.000000368 0.000097099 18 1 0.000016925 0.000000067 0.000008427 19 8 -0.000250203 0.000003935 -0.000114099 20 8 -0.000246272 -0.000004842 -0.000112153 21 6 -0.000115447 -0.000000299 -0.000035171 22 1 -0.000004466 -0.000000146 -0.000013720 23 1 -0.000002726 0.000000074 0.000006495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272431 RMS 0.000093939 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 = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008346184 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 10.83075 # 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 2.345446 0.772336 -0.464394 2 6 0 1.537599 1.421153 0.619830 3 6 0 1.540613 -1.420781 0.620424 4 6 0 2.341031 -0.770712 -0.468569 5 1 0 1.981205 1.141445 -1.445651 6 1 0 3.393328 1.132141 -0.381688 7 1 0 1.963530 -1.132610 -1.447598 8 1 0 3.387675 -1.136714 -0.399717 9 6 0 -1.160912 0.672171 -1.388107 10 1 0 -0.700306 1.448880 -1.957046 11 6 0 -1.161502 -0.673279 -1.388069 12 1 0 -0.701820 -1.450448 -1.957117 13 1 0 1.545774 -2.509439 0.603812 14 1 0 1.538524 2.509791 0.601339 15 6 0 0.864561 -0.731271 1.551150 16 1 0 0.292679 -1.226246 2.332875 17 6 0 0.861633 0.730596 1.549843 18 1 0 0.285402 1.224686 2.328929 19 8 0 -1.984131 -1.167043 -0.363729 20 8 0 -1.983221 1.166705 -0.363886 21 6 0 -2.495376 0.000073 0.345786 22 1 0 -2.073694 -0.000041 1.359976 23 1 0 -3.589258 0.000509 0.266032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499709 0.000000 3 C 2.575723 2.841936 0.000000 4 C 1.543060 2.575731 1.499721 0.000000 5 H 1.109855 2.131017 3.320812 2.177271 0.000000 6 H 1.111016 2.128449 3.309712 2.176173 1.768105 7 H 2.177468 3.313213 2.130403 1.109944 2.274125 8 H 2.175981 3.317370 2.129089 1.110928 2.874394 9 C 3.627372 3.445976 3.963948 3.897572 3.177488 10 H 3.458660 3.413104 4.460944 4.048689 2.747097 11 C 3.904057 3.962758 3.448801 3.622528 3.629483 12 H 4.056454 4.461137 3.416592 3.454961 3.765386 13 H 3.542680 3.930634 1.088797 2.192169 4.209377 14 H 2.192182 1.088795 3.930620 3.542658 2.501700 15 C 2.918265 2.439932 1.341164 2.502155 3.706045 16 H 4.004110 3.390143 2.127833 3.500192 4.768054 17 C 2.502119 1.341165 2.439930 2.918310 3.224162 18 H 3.500151 2.127819 3.390139 4.004150 4.138856 19 O 4.745162 4.479814 3.668346 4.344548 4.714188 20 O 4.347757 3.664507 4.481222 4.739588 4.109444 21 C 4.968536 4.284794 4.287594 4.964687 4.954973 22 H 4.842902 3.950829 3.953310 4.840177 5.061298 23 H 6.029093 5.331798 5.334907 6.025176 5.938153 6 7 8 9 10 6 H 0.000000 7 H 2.882635 0.000000 8 H 2.268934 1.768124 0.000000 9 C 4.686742 3.608727 4.993859 0.000000 10 H 4.397717 3.744282 5.081551 1.067298 0.000000 11 C 5.001881 3.159169 4.678314 1.345450 2.244993 12 H 5.091363 2.732164 4.387242 2.245005 2.899328 13 H 4.200687 2.505686 2.506800 4.627801 5.222179 14 H 2.510888 4.200697 4.209331 3.823833 3.561351 15 C 3.688201 3.218896 3.215022 3.835547 4.416933 16 H 4.748143 4.134306 4.129658 4.422966 5.152256 17 C 3.209600 3.697346 3.697096 3.567303 3.905618 18 H 4.124949 4.757637 4.758762 4.026593 4.403573 19 O 5.848388 4.093896 5.372013 2.260476 3.321132 20 O 5.376689 4.694477 5.844103 1.403490 2.064861 21 C 6.040500 4.937716 6.038075 2.288864 3.259503 22 H 5.848381 5.046222 5.849367 2.972710 3.871460 23 H 7.103284 5.920636 7.100288 3.013996 3.922486 11 12 13 14 15 11 C 0.000000 12 H 1.067293 0.000000 13 H 3.829937 3.568123 0.000000 14 H 4.623831 5.219993 5.019236 0.000000 15 C 3.570336 3.908798 2.126824 3.443959 0.000000 16 H 4.033093 4.409459 2.491283 4.302130 1.087724 17 C 3.833440 4.415893 3.443959 2.126824 1.461871 18 H 4.417224 5.147925 4.302122 2.491260 2.183147 19 O 1.403494 2.064831 3.898512 5.182622 3.460015 20 O 2.260467 3.321123 5.186933 3.890787 3.921675 21 C 2.288860 3.259481 4.763940 4.757767 3.643754 22 H 2.972725 3.871541 4.468715 4.463509 3.033906 23 H 3.013974 3.922367 5.725599 5.718661 4.692924 16 17 18 19 20 16 H 0.000000 17 C 2.183135 0.000000 18 H 2.450946 1.087723 0.000000 19 O 3.529737 3.919332 4.256941 0.000000 20 O 4.263620 3.456261 3.521542 2.333747 0.000000 21 C 3.636706 3.640457 3.628396 1.458404 1.458413 22 H 2.837223 3.030845 2.829162 2.083524 2.083550 23 H 4.565764 4.689523 4.557098 2.082356 2.082346 21 22 23 21 C 0.000000 22 H 1.098361 0.000000 23 H 1.096785 1.869131 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7437170 0.7851387 0.7609512 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7072997759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000360 0.000001 0.000169 Rot= 1.000000 -0.000004 -0.000029 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560983847845E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.09D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.72D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.90D-07 Max=3.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.15D-08 Max=6.00D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150843 -0.000000610 0.000070817 2 6 0.000152239 0.000000722 0.000072379 3 6 0.000166602 0.000000348 0.000080663 4 6 0.000121295 -0.000001112 0.000048941 5 1 0.000014821 0.000001494 0.000006099 6 1 0.000012830 -0.000001745 0.000007139 7 1 0.000006323 0.000002817 0.000008625 8 1 0.000006585 -0.000000758 -0.000001605 9 6 -0.000229262 -0.000000556 -0.000120027 10 1 -0.000024283 -0.000001176 -0.000011121 11 6 -0.000231558 -0.000000966 -0.000121620 12 1 -0.000024788 0.000001319 -0.000011214 13 1 0.000015438 0.000000473 0.000007839 14 1 0.000012392 0.000000031 0.000005806 15 6 0.000174605 0.000000630 0.000089393 16 1 0.000016995 0.000000317 0.000008432 17 6 0.000159352 0.000000416 0.000078120 18 1 0.000013290 0.000000107 0.000006430 19 8 -0.000208872 0.000003769 -0.000095441 20 8 -0.000203707 -0.000004962 -0.000092773 21 6 -0.000095715 -0.000000445 -0.000029835 22 1 -0.000004218 -0.000000197 -0.000012398 23 1 -0.000001208 0.000000083 0.000005354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231558 RMS 0.000078870 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 = 0.000000025 at pt 22 Maximum DWI gradient std dev = 0.009967155 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.08865 # 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 2.354799 0.772351 -0.459861 2 6 0 1.546481 1.421184 0.623984 3 6 0 1.550570 -1.420740 0.625400 4 6 0 2.347963 -0.770679 -0.465802 5 1 0 1.992410 1.143027 -1.441223 6 1 0 3.403092 1.130539 -0.375260 7 1 0 1.965644 -1.130832 -1.443665 8 1 0 3.394272 -1.138405 -0.401771 9 6 0 -1.174345 0.672122 -1.395521 10 1 0 -0.716077 1.448786 -1.966437 11 6 0 -1.175118 -0.673335 -1.395601 12 1 0 -0.718090 -1.450490 -1.966827 13 1 0 1.557010 -2.509408 0.609709 14 1 0 1.546912 2.509818 0.605087 15 6 0 0.875039 -0.731217 1.556488 16 1 0 0.304847 -1.226120 2.339488 17 6 0 0.870873 0.730642 1.554261 18 1 0 0.294309 1.224682 2.333127 19 8 0 -1.993509 -1.167073 -0.367891 20 8 0 -1.992320 1.166666 -0.367877 21 6 0 -2.501176 0.000043 0.344220 22 1 0 -2.074465 -0.000203 1.356326 23 1 0 -3.595428 0.000621 0.269815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499694 0.000000 3 C 2.575699 2.841927 0.000000 4 C 1.543057 2.575708 1.499713 0.000000 5 H 1.109863 2.131034 3.322507 2.177185 0.000000 6 H 1.111024 2.128372 3.307897 2.176264 1.768179 7 H 2.177480 3.311142 2.130109 1.109998 2.274018 8 H 2.175976 3.319338 2.129327 1.110894 2.872388 9 C 3.652445 3.470214 3.986145 3.918253 3.201901 10 H 3.486776 3.439507 4.482129 4.070168 2.775831 11 C 3.927585 3.984073 3.474541 3.645011 3.651641 12 H 4.081006 4.481863 3.444901 3.480790 3.788060 13 H 3.542653 3.930632 1.088800 2.192147 4.211433 14 H 2.192165 1.088798 3.930612 3.542619 2.500795 15 C 2.918231 2.439924 1.341159 2.502143 3.707772 16 H 4.004066 3.390107 2.127863 3.500201 4.770168 17 C 2.502092 1.341160 2.439920 2.918290 3.225032 18 H 3.500143 2.127843 3.390100 4.004118 4.139556 19 O 4.762101 4.496045 3.689373 4.360630 4.730344 20 O 4.365935 3.683976 4.498148 4.754046 4.126827 21 C 4.982318 4.299004 4.302828 4.976374 4.968554 22 H 4.849098 3.958272 3.961446 4.844756 5.066826 23 H 6.044269 5.346276 5.350514 6.038206 5.954551 6 7 8 9 10 6 H 0.000000 7 H 2.884709 0.000000 8 H 2.269117 1.768213 0.000000 9 C 4.712112 3.621118 5.013762 0.000000 10 H 4.427265 3.757572 5.102618 1.067315 0.000000 11 C 5.025441 3.174272 4.699289 1.345457 2.244988 12 H 5.116536 2.752873 4.411159 2.245004 2.899277 13 H 4.198499 2.506750 2.505647 4.647944 5.241255 14 H 2.511751 4.198459 4.211418 3.845100 3.586034 15 C 3.686304 3.217147 3.216694 3.857938 4.437911 16 H 4.745822 4.132745 4.131192 4.443155 5.170918 17 C 3.208598 3.694749 3.699587 3.589924 3.928034 18 H 4.124167 4.754573 4.761683 4.045378 4.422369 19 O 5.865354 4.102865 5.387964 2.260463 3.321129 20 O 5.395538 4.701202 5.859171 1.403463 2.064893 21 C 6.054424 4.942458 6.050527 2.288858 3.259535 22 H 5.854964 5.043883 5.856065 2.972356 3.871117 23 H 7.118435 5.928046 7.113671 3.014283 3.922839 11 12 13 14 15 11 C 0.000000 12 H 1.067307 0.000000 13 H 3.854472 3.596655 0.000000 14 H 4.641623 5.237272 5.019238 0.000000 15 C 3.594624 3.933085 2.126838 3.443964 0.000000 16 H 4.055460 4.431827 2.491361 4.302105 1.087721 17 C 3.854726 4.436237 3.443964 2.126835 1.461866 18 H 4.434534 5.164407 4.302094 2.491326 2.183107 19 O 1.403470 2.064852 3.919663 5.196229 3.481634 20 O 2.260451 3.321116 5.202590 3.908565 3.940417 21 C 2.288852 3.259506 4.778777 4.770119 3.661032 22 H 2.972378 3.871231 4.476736 4.469781 3.045327 23 H 3.014254 3.922673 5.741376 5.731678 4.709160 16 17 18 19 20 16 H 0.000000 17 C 2.183090 0.000000 18 H 2.450833 1.087719 0.000000 19 O 3.551877 3.937090 4.272014 0.000000 20 O 4.281615 3.476004 3.539415 2.333740 0.000000 21 C 3.654905 3.656321 3.642832 1.458420 1.458433 22 H 2.851421 3.041106 2.839996 2.083522 2.083557 23 H 4.582639 4.704314 4.570080 2.082384 2.082371 21 22 23 21 C 0.000000 22 H 1.098381 0.000000 23 H 1.096779 1.869180 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7412446 0.7781952 0.7548947 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2166279922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000358 0.000001 0.000167 Rot= 1.000000 -0.000007 -0.000027 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561435158775E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.87D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 38 RMS=6.06D-08 Max=5.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138222 -0.000001516 0.000066565 2 6 0.000121336 0.000000861 0.000055658 3 6 0.000143541 0.000000641 0.000068403 4 6 0.000092662 -0.000001479 0.000032911 5 1 0.000016638 0.000001786 0.000006400 6 1 0.000010623 -0.000003318 0.000009156 7 1 0.000003622 0.000004856 0.000010454 8 1 0.000000843 -0.000000489 -0.000004262 9 6 -0.000192629 -0.000000767 -0.000099025 10 1 -0.000020811 -0.000001185 -0.000008849 11 6 -0.000195822 -0.000001208 -0.000101399 12 1 -0.000021504 0.000001502 -0.000008919 13 1 0.000013845 0.000000863 0.000007081 14 1 0.000009149 -0.000000076 0.000003947 15 6 0.000148850 0.000001148 0.000077069 16 1 0.000015343 0.000000604 0.000007304 17 6 0.000125336 0.000000346 0.000059657 18 1 0.000009615 0.000000056 0.000004241 19 8 -0.000172652 0.000003603 -0.000079434 20 8 -0.000165394 -0.000005314 -0.000075551 21 6 -0.000077316 -0.000000721 -0.000024564 22 1 -0.000003835 -0.000000293 -0.000011350 23 1 0.000000337 0.000000100 0.000004510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195822 RMS 0.000065683 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 = 0.000000024 at pt 22 Maximum DWI gradient std dev = 0.014361502 at pt 53 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 11.34648 # 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 2.365279 0.772366 -0.454469 2 6 0 1.554684 1.421239 0.627635 3 6 0 1.560839 -1.420670 0.630641 4 6 0 2.353784 -0.770620 -0.463804 5 1 0 2.008067 1.146116 -1.436559 6 1 0 3.414271 1.127355 -0.364654 7 1 0 1.963803 -1.127481 -1.439944 8 1 0 3.399351 -1.141583 -0.407483 9 6 0 -1.187671 0.672043 -1.402868 10 1 0 -0.731725 1.448659 -1.975738 11 6 0 -1.188763 -0.673421 -1.403164 12 1 0 -0.734616 -1.450572 -1.976711 13 1 0 1.569341 -2.509349 0.616444 14 1 0 1.553761 2.509856 0.607677 15 6 0 0.885806 -0.731120 1.562064 16 1 0 0.318126 -1.225933 2.346940 17 6 0 0.879258 0.730726 1.558062 18 1 0 0.301315 1.224728 2.335926 19 8 0 -2.002752 -1.167131 -0.371981 20 8 0 -2.001082 1.166602 -0.371653 21 6 0 -2.506728 -0.000016 0.342777 22 1 0 -2.075019 -0.000501 1.352780 23 1 0 -3.601326 0.000806 0.273717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499683 0.000000 3 C 2.575654 2.841918 0.000000 4 C 1.543058 2.575665 1.499712 0.000000 5 H 1.109861 2.131231 3.325916 2.177074 0.000000 6 H 1.111066 2.128162 3.304279 2.176413 1.768260 7 H 2.177559 3.307301 2.129709 1.110083 2.274030 8 H 2.175940 3.322999 2.129722 1.110853 2.868490 9 C 3.678720 3.493529 4.008605 3.937642 3.230885 10 H 3.516116 3.464963 4.503567 4.090417 2.808684 11 C 3.952409 4.004778 3.500722 3.666263 3.678525 12 H 4.107070 4.502312 3.473945 3.505629 3.815345 13 H 3.542601 3.930631 1.088804 2.192136 4.215415 14 H 2.192165 1.088800 3.930600 3.542546 2.499017 15 C 2.918170 2.439919 1.341155 2.502131 3.711499 16 H 4.003990 3.390075 2.127896 3.500214 4.774661 17 C 2.502054 1.341157 2.439911 2.918254 3.227153 18 H 3.500126 2.127865 3.390063 4.004064 4.141356 19 O 4.779974 4.511568 3.710622 4.375507 4.750906 20 O 4.384905 3.702281 4.515070 4.767199 4.148219 21 C 4.996862 4.312329 4.318128 4.986881 4.986284 22 H 4.855895 3.965088 3.969613 4.848439 5.076094 23 H 6.060193 5.359788 5.366185 6.049990 5.975121 6 7 8 9 10 6 H 0.000000 7 H 2.888667 0.000000 8 H 2.269392 1.768324 0.000000 9 C 4.739522 3.629249 5.031978 0.000000 10 H 4.459609 3.766888 5.121969 1.067333 0.000000 11 C 5.050666 3.185310 4.718193 1.345464 2.244983 12 H 5.143705 2.770193 4.432565 2.245006 2.899233 13 H 4.194274 2.508762 2.503626 4.669046 5.261192 14 H 2.513610 4.194176 4.215419 3.864622 3.608826 15 C 3.682297 3.214223 3.219550 3.880592 4.459135 16 H 4.740973 4.130186 4.133753 4.464393 5.190490 17 C 3.206313 3.690151 3.704022 3.611474 3.949486 18 H 4.122270 4.749100 4.766922 4.062157 4.439343 19 O 5.882930 4.108002 5.402280 2.260453 3.321130 20 O 5.415501 4.703656 5.873132 1.403436 2.064925 21 C 6.068745 4.943169 6.061999 2.288854 3.259572 22 H 5.861224 5.038003 5.862535 2.972087 3.870857 23 H 7.134090 5.931301 7.125908 3.014503 3.923129 11 12 13 14 15 11 C 0.000000 12 H 1.067320 0.000000 13 H 3.880282 3.626800 0.000000 14 H 4.658130 5.253639 5.019237 0.000000 15 C 3.619357 3.958069 2.126856 3.443972 0.000000 16 H 4.079126 4.455636 2.491448 4.302087 1.087719 17 C 3.875203 4.456150 3.443972 2.126850 1.461866 18 H 4.450179 5.179693 4.302073 2.491390 2.183078 19 O 1.403448 2.064865 3.941876 5.208527 3.503485 20 O 2.260434 3.321108 5.218896 3.924326 3.959133 21 C 2.288846 3.259528 4.794370 4.780921 3.678378 22 H 2.972120 3.871033 4.485295 4.474943 3.056810 23 H 3.014460 3.922876 5.757963 5.742978 4.725454 16 17 18 19 20 16 H 0.000000 17 C 2.183052 0.000000 18 H 2.450743 1.087717 0.000000 19 O 3.575258 3.953848 4.285146 0.000000 20 O 4.300430 3.494302 3.554630 2.333734 0.000000 21 C 3.674146 3.670941 3.654825 1.458433 1.458453 22 H 2.866563 3.050342 2.848635 2.083519 2.083570 23 H 4.600571 4.717835 4.580535 2.082413 2.082394 21 22 23 21 C 0.000000 22 H 1.098399 0.000000 23 H 1.096775 1.869223 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388869 0.7714462 0.7489846 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7378775049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000352 0.000002 0.000164 Rot= 1.000000 -0.000013 -0.000025 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561813568526E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 38 RMS=5.99D-08 Max=5.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138055 -0.000003385 0.000066260 2 6 0.000092255 0.000000923 0.000036198 3 6 0.000129327 0.000001354 0.000057743 4 6 0.000061383 -0.000001782 0.000009739 5 1 0.000023071 0.000000335 0.000012666 6 1 0.000003358 -0.000008210 0.000012845 7 1 0.000001400 0.000010601 0.000019250 8 1 -0.000012833 0.000001856 -0.000009393 9 6 -0.000160621 -0.000001152 -0.000080535 10 1 -0.000017792 -0.000001117 -0.000006906 11 6 -0.000165404 -0.000001622 -0.000084363 12 1 -0.000018814 0.000001799 -0.000006892 13 1 0.000013467 0.000002161 0.000006860 14 1 0.000005604 -0.000000855 0.000001564 15 6 0.000130378 0.000002770 0.000069707 16 1 0.000015325 0.000001540 0.000006351 17 6 0.000090866 -0.000000375 0.000040368 18 1 0.000005760 -0.000000485 0.000001133 19 8 -0.000141950 0.000003266 -0.000066322 20 8 -0.000130839 -0.000006008 -0.000060170 21 6 -0.000060473 -0.000001257 -0.000019510 22 1 -0.000003342 -0.000000472 -0.000010507 23 1 0.000001820 0.000000115 0.000003914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165404 RMS 0.000054940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 26 Maximum DWI gradient std dev = 0.038864723 at pt 77 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25751 NET REACTION COORDINATE UP TO THIS POINT = 11.60398 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001353 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 2.119679 0.772011 -0.577634 2 6 0 1.015305 1.352717 0.274319 3 6 0 1.016869 -1.352860 0.274120 4 6 0 2.119334 -0.770784 -0.579305 5 1 0 2.061685 1.158412 -1.612277 6 1 0 3.090519 1.137647 -0.180944 7 1 0 2.058266 -1.154844 -1.614685 8 1 0 3.091131 -1.137807 -0.186326 9 6 0 -0.571883 0.706580 -0.948484 10 1 0 -0.271905 1.407202 -1.706653 11 6 0 -0.572187 -0.707005 -0.948453 12 1 0 -0.271940 -1.408057 -1.706060 13 1 0 0.873943 -2.429180 0.184786 14 1 0 0.871215 2.428889 0.184981 15 6 0 0.637493 -0.698699 1.451511 16 1 0 0.188406 -1.252650 2.270634 17 6 0 0.636476 0.697972 1.451651 18 1 0 0.186382 1.251186 2.270690 19 8 0 -1.711621 -1.163871 -0.248773 20 8 0 -1.711530 1.163782 -0.249104 21 6 0 -2.364846 0.000095 0.324165 22 1 0 -2.197807 0.000200 1.409269 23 1 0 -3.410822 0.000082 -0.007169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510856 0.000000 3 C 2.541014 2.705577 0.000000 4 C 1.542796 2.541026 1.510820 0.000000 5 H 1.105963 2.166082 3.310079 2.189098 0.000000 6 H 1.110668 2.135423 3.272572 2.178072 1.762851 7 H 2.189067 3.308167 2.165941 1.106003 2.313260 8 H 2.178129 3.274746 2.135608 1.110643 2.892356 9 C 2.717777 2.105209 2.874053 3.092175 2.753262 10 H 2.719894 2.363076 3.633503 3.425283 2.348711 11 C 3.093725 2.873631 2.106398 2.717467 3.295106 12 H 3.427226 3.633287 2.363301 2.719170 3.470067 13 H 3.518632 3.785597 1.089438 2.210230 4.184613 14 H 2.210314 1.089444 3.785602 3.518500 2.502292 15 C 2.911579 2.395168 1.399322 2.515008 3.855384 16 H 3.992706 3.384815 2.163900 3.476037 4.939574 17 C 2.514631 1.399397 2.395243 2.912198 3.410408 18 H 3.475657 2.164005 3.384827 3.993387 4.313096 19 O 4.305189 3.747395 2.784563 3.865229 4.635729 20 O 3.865174 2.783037 3.748521 4.304312 4.011910 21 C 4.638971 3.641083 3.642662 4.638791 4.968468 22 H 4.814993 3.666265 3.667898 4.815242 5.349249 23 H 5.613176 4.636751 4.638321 5.612861 5.819487 6 7 8 9 10 6 H 0.000000 7 H 2.894248 0.000000 8 H 2.275460 1.762756 0.000000 9 C 3.766712 3.290350 4.171369 0.000000 10 H 3.702207 3.464425 4.483133 1.075025 0.000000 11 C 4.172197 2.750220 3.766475 1.413585 2.266034 12 H 4.484720 2.345704 3.700389 2.266181 2.815259 13 H 4.215355 2.502928 2.592546 3.634241 4.428131 14 H 2.593553 4.182228 4.217489 2.516669 2.434922 15 C 3.471946 3.410018 2.982560 3.032717 3.903310 16 H 4.488431 4.312963 3.804688 3.844391 4.806820 17 C 2.980102 3.854456 3.475397 2.687165 3.362001 18 H 3.802290 4.938529 4.492414 3.351811 4.006697 19 O 5.325611 4.009719 4.803229 2.299388 3.287646 20 O 4.802603 4.631652 5.326050 1.413139 2.063062 21 C 5.595548 4.965576 5.596705 2.309431 3.237989 22 H 5.638169 5.347203 5.640377 2.949847 3.923993 23 H 6.602400 5.816261 6.603203 3.073238 3.836800 11 12 13 14 15 11 C 0.000000 12 H 1.074984 0.000000 13 H 2.518216 2.435373 0.000000 14 H 3.633444 4.427753 4.858070 0.000000 15 C 2.687605 3.361624 2.157560 3.382385 0.000000 16 H 3.352425 4.006266 2.490973 4.286013 1.086049 17 C 3.032380 3.902784 3.382369 2.157690 1.396672 18 H 3.843543 4.805848 4.285887 2.491217 2.162547 19 O 1.413007 2.063006 2.911035 4.446022 2.936952 20 O 2.299355 3.287780 4.447731 2.908521 3.446568 21 C 2.309366 3.238049 4.050995 4.048519 3.282265 22 H 2.949852 3.923955 4.103278 4.100769 2.920474 23 H 3.073083 3.836883 4.929237 4.926649 4.359461 16 17 18 19 20 16 H 0.000000 17 C 2.162505 0.000000 18 H 2.503837 1.086027 0.000000 19 O 3.156802 3.445500 3.972734 0.000000 20 O 3.974667 2.936440 3.155799 2.327654 0.000000 21 C 3.446333 3.281188 3.444263 1.452508 1.452455 22 H 2.829416 2.919219 2.826901 2.083397 2.083408 23 H 4.439839 4.358421 4.437767 2.073751 2.073723 21 22 23 21 C 0.000000 22 H 1.097885 0.000000 23 H 1.097200 1.864860 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9573088 1.0843820 0.9967917 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2971124007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.012730 -0.000016 -0.007421 Rot= 0.999999 0.000071 0.001645 -0.000029 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736094543572E-02 A.U. after 18 cycles NFock= 17 Conv=0.61D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=8.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.60D-06 Max=7.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.98D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.14D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000691081 0.000105405 0.000146136 2 6 -0.010144561 -0.002757762 -0.011313661 3 6 -0.010135526 0.002744297 -0.011292351 4 6 0.000701224 -0.000104803 0.000144396 5 1 0.000216779 -0.000033931 -0.000024602 6 1 -0.000084879 0.000053380 0.000166504 7 1 0.000228848 0.000029351 -0.000023833 8 1 -0.000088168 -0.000047259 0.000181984 9 6 0.010708417 0.007140056 0.009112054 10 1 -0.001155690 -0.000734347 -0.000901399 11 6 0.010702911 -0.007130484 0.009087964 12 1 -0.001161507 0.000729985 -0.000905686 13 1 -0.000015712 0.000079968 0.000055115 14 1 -0.000005103 -0.000072828 0.000070704 15 6 -0.001375086 0.005057451 0.003337306 16 1 0.000795345 -0.000163152 0.000281052 17 6 -0.001364892 -0.005061420 0.003332993 18 1 0.000798856 0.000164374 0.000282771 19 8 -0.000008164 0.000486556 -0.000664284 20 8 -0.000020395 -0.000485232 -0.000674806 21 6 0.000649653 0.000000401 -0.000332771 22 1 0.000002217 -0.000000439 -0.000016051 23 1 0.000064352 0.000000433 -0.000049535 ------------------------------------------------------------------- Cartesian Forces: Max 0.011313661 RMS 0.003919805 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 = 0.000012602 at pt 49 Maximum DWI gradient std dev = 0.022565502 at pt 35 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 = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 0.25791 # 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 2.120541 0.772138 -0.577451 2 6 0 1.003334 1.349399 0.261209 3 6 0 1.004899 -1.349552 0.261026 4 6 0 2.120215 -0.770908 -0.579110 5 1 0 2.064727 1.157851 -1.612820 6 1 0 3.089506 1.138425 -0.178720 7 1 0 2.061470 -1.154338 -1.615202 8 1 0 3.090108 -1.138514 -0.183915 9 6 0 -0.559410 0.714674 -0.937630 10 1 0 -0.287365 1.399410 -1.722192 11 6 0 -0.559725 -0.715090 -0.937625 12 1 0 -0.287461 -1.400288 -1.721645 13 1 0 0.874038 -2.428664 0.185765 14 1 0 0.871440 2.428420 0.186116 15 6 0 0.635939 -0.692853 1.455282 16 1 0 0.199472 -1.255377 2.275167 17 6 0 0.634935 0.692118 1.455420 18 1 0 0.197493 1.253928 2.275246 19 8 0 -1.711670 -1.163451 -0.249351 20 8 0 -1.711589 1.163363 -0.249691 21 6 0 -2.364059 0.000096 0.323771 22 1 0 -2.197784 0.000199 1.409028 23 1 0 -3.409999 0.000085 -0.007865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511533 0.000000 3 C 2.539541 2.698951 0.000000 4 C 1.543047 2.539540 1.511485 0.000000 5 H 1.106291 2.162228 3.304784 2.189006 0.000000 6 H 1.109975 2.142466 3.275514 2.178392 1.762723 7 H 2.189001 3.302918 2.162101 1.106326 2.312192 8 H 2.178422 3.277571 2.142570 1.109957 2.892485 9 C 2.704657 2.069362 2.853922 3.084783 2.745611 10 H 2.738963 2.366915 3.627657 3.437057 2.366992 11 C 3.086324 2.853501 2.070593 2.704390 3.294167 12 H 3.439054 3.627484 2.367225 2.738322 3.476881 13 H 3.518721 3.781027 1.089620 2.210463 4.185180 14 H 2.210556 1.089643 3.781071 3.518624 2.504885 15 C 2.912430 2.394072 1.411961 2.519508 3.857433 16 H 3.992337 3.389259 2.171255 3.474315 4.941587 17 C 2.519125 1.412046 2.394132 2.913043 3.416915 18 H 3.473919 2.171368 3.389261 3.993015 4.314261 19 O 4.305809 3.734478 2.770355 3.866028 4.637743 20 O 3.865967 2.768832 3.735623 4.304956 4.014811 21 C 4.638953 3.628204 3.629789 4.638788 4.970405 22 H 4.815591 3.658549 3.660180 4.815851 5.351702 23 H 5.613143 4.622830 4.624409 5.612845 5.821420 6 7 8 9 10 6 H 0.000000 7 H 2.894322 0.000000 8 H 2.276946 1.762649 0.000000 9 C 3.751013 3.289578 4.161896 0.000000 10 H 3.722053 3.471326 4.496074 1.076294 0.000000 11 C 4.162732 2.742756 3.750819 1.429764 2.271747 12 H 4.497731 2.364169 3.720364 2.271938 2.799699 13 H 4.214887 2.505471 2.590775 3.632818 4.432077 14 H 2.591719 4.182950 4.216922 2.499412 2.458318 15 C 3.470380 3.416574 2.984716 3.022586 3.914895 16 H 4.483765 4.314188 3.796910 3.844356 4.823255 17 C 2.982369 3.856569 3.473688 2.674633 3.383506 18 H 3.794606 4.940621 4.487591 3.344588 4.029362 19 O 5.324933 4.012757 4.802288 2.308416 3.281183 20 O 4.801684 4.633824 5.325341 1.414955 2.062132 21 C 5.593716 4.967659 5.594829 2.314846 3.233682 22 H 5.636660 5.349782 5.638789 2.949839 3.925816 23 H 6.600650 5.818350 6.601424 3.082363 3.827254 11 12 13 14 15 11 C 0.000000 12 H 1.076249 0.000000 13 H 2.500803 2.458627 0.000000 14 H 3.632173 4.431885 4.857084 0.000000 15 C 2.675091 3.383193 2.163655 3.377660 0.000000 16 H 3.345194 4.028971 2.489427 4.287894 1.085886 17 C 3.022269 3.914424 3.377644 2.163749 1.384972 18 H 3.843559 4.822362 4.287788 2.489598 2.157436 19 O 1.414824 2.062065 2.911352 4.445629 2.939133 20 O 2.308382 3.281325 4.447217 2.909009 3.444323 21 C 2.314786 3.233738 4.050085 4.047735 3.280318 22 H 2.949857 3.925788 4.102662 4.100232 2.917610 23 H 3.082206 3.827314 4.928416 4.925968 4.357819 16 17 18 19 20 16 H 0.000000 17 C 2.157394 0.000000 18 H 2.509305 1.085864 0.000000 19 O 3.167665 3.443244 3.982738 0.000000 20 O 3.984641 2.938647 3.166717 2.326813 0.000000 21 C 3.457723 3.279251 3.455704 1.451868 1.451815 22 H 2.841391 2.916368 2.838929 2.083412 2.083431 23 H 4.451596 4.356789 4.449575 2.072789 2.072751 21 22 23 21 C 0.000000 22 H 1.097921 0.000000 23 H 1.097258 1.864686 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9603356 1.0870087 0.9989930 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4133119620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000038 0.000001 -0.000189 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111887894937E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.06D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.53D-06 Max=8.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.94D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.99D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.67D-08 Max=1.01D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.61D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001419710 0.000198234 0.000260487 2 6 -0.021187920 -0.005915205 -0.022584772 3 6 -0.021187640 0.005897433 -0.022558958 4 6 0.001443066 -0.000194636 0.000273454 5 1 0.000484619 -0.000088889 -0.000079613 6 1 -0.000189682 0.000132572 0.000374108 7 1 0.000494815 0.000086465 -0.000078466 8 1 -0.000187810 -0.000128326 0.000383698 9 6 0.021889961 0.013978948 0.018808515 10 1 -0.002280899 -0.001351959 -0.001984363 11 6 0.021872628 -0.013963181 0.018780557 12 1 -0.002283749 0.001351748 -0.001988778 13 1 -0.000003902 0.000136037 0.000142157 14 1 0.000005329 -0.000134614 0.000151007 15 6 -0.002615052 0.008958231 0.006233049 16 1 0.001686386 -0.000391303 0.000631653 17 6 -0.002599022 -0.008966850 0.006229546 18 1 0.001690748 0.000393666 0.000633805 19 8 -0.000027143 0.001000227 -0.001395336 20 8 -0.000042651 -0.000998823 -0.001402613 21 6 0.001474438 0.000000398 -0.000695460 22 1 0.000013334 -0.000000027 -0.000032377 23 1 0.000130434 -0.000000148 -0.000101301 ------------------------------------------------------------------- Cartesian Forces: Max 0.022584772 RMS 0.007926846 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 = 0.000013068 at pt 13 Maximum DWI gradient std dev = 0.010869993 at pt 25 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 0.51576 # 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 2.121334 0.772242 -0.577296 2 6 0 0.991016 1.345982 0.248179 3 6 0 0.992580 -1.346145 0.248009 4 6 0 2.121021 -0.771010 -0.578949 5 1 0 2.068125 1.157210 -1.613397 6 1 0 3.088119 1.139412 -0.176037 7 1 0 2.064927 -1.153709 -1.615775 8 1 0 3.088737 -1.139477 -0.181179 9 6 0 -0.546776 0.722632 -0.926697 10 1 0 -0.302544 1.390798 -1.736524 11 6 0 -0.547099 -0.723039 -0.926706 12 1 0 -0.302656 -1.391677 -1.736009 13 1 0 0.874044 -2.427956 0.186690 14 1 0 0.871500 2.427725 0.187092 15 6 0 0.634453 -0.687830 1.458826 16 1 0 0.211198 -1.258307 2.279780 17 6 0 0.633458 0.687091 1.458962 18 1 0 0.209245 1.256875 2.279873 19 8 0 -1.711668 -1.163008 -0.249953 20 8 0 -1.711593 1.162921 -0.250295 21 6 0 -2.363170 0.000096 0.323369 22 1 0 -2.197678 0.000199 1.408801 23 1 0 -3.409080 0.000084 -0.008581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512682 0.000000 3 C 2.538263 2.692128 0.000000 4 C 1.543253 2.538249 1.512620 0.000000 5 H 1.106587 2.158996 3.299760 2.188815 0.000000 6 H 1.109277 2.149528 3.278581 2.178836 1.762586 7 H 2.188814 3.297887 2.158854 1.106622 2.310922 8 H 2.178863 3.280593 2.149602 1.109262 2.892692 9 C 2.691348 2.033151 2.833619 3.077180 2.738270 10 H 2.757102 2.369463 3.620301 3.447762 2.385330 11 C 3.078715 2.833195 2.034411 2.691115 3.293369 12 H 3.449766 3.620133 2.369819 2.756488 3.483168 13 H 3.518618 3.776250 1.090011 2.210571 4.185636 14 H 2.210656 1.090039 3.776304 3.518526 2.507564 15 C 2.913490 2.393574 1.423977 2.523754 3.859811 16 H 3.991821 3.393795 2.178616 3.472350 4.943655 17 C 2.523366 1.424072 2.393622 2.914101 3.423254 18 H 3.471940 2.178735 3.393788 3.992502 4.315428 19 O 4.306304 3.721245 2.755806 3.866705 4.639960 20 O 3.866638 2.754285 3.722402 4.305466 4.018003 21 C 4.638770 3.614917 3.616504 4.638615 4.972560 22 H 4.816067 3.650472 3.652099 4.816334 5.354384 23 H 5.612944 4.608493 4.610074 5.612657 5.823585 6 7 8 9 10 6 H 0.000000 7 H 2.894507 0.000000 8 H 2.278894 1.762514 0.000000 9 C 3.734924 3.288841 4.152133 0.000000 10 H 3.740978 3.477645 4.508013 1.077922 0.000000 11 C 4.152955 2.735502 3.734774 1.445671 2.276822 12 H 4.509687 2.382548 3.739338 2.277034 2.782475 13 H 4.214239 2.508144 2.588507 3.631056 4.434636 14 H 2.589404 4.183451 4.216241 2.481809 2.480705 15 C 3.468727 3.422933 2.986154 3.012546 3.925421 16 H 4.478478 4.315391 3.788228 3.844495 4.838636 17 C 2.983820 3.858971 3.472004 2.661876 3.403298 18 H 3.785922 4.942726 4.482271 3.337525 4.051087 19 O 5.323961 4.015997 4.800956 2.317455 3.273752 20 O 4.800344 4.636099 5.324376 1.417100 2.060637 21 C 5.591422 4.969868 5.592538 2.320347 3.228528 22 H 5.634640 5.352510 5.636762 2.949905 3.926623 23 H 6.598462 5.820572 6.599243 3.091568 3.817124 11 12 13 14 15 11 C 0.000000 12 H 1.077869 0.000000 13 H 2.483151 2.480982 0.000000 14 H 3.630466 4.434500 4.855681 0.000000 15 C 2.662343 3.403021 2.168818 3.373453 0.000000 16 H 3.338125 4.050728 2.487663 4.289776 1.085612 17 C 3.012240 3.924974 3.373436 2.168899 1.374922 18 H 3.843730 4.837786 4.289679 2.487811 2.153323 19 O 1.416965 2.060575 2.911470 4.444899 2.941089 20 O 2.317417 3.273899 4.446445 2.909194 3.442428 21 C 2.320285 3.228589 4.048910 4.046609 3.278452 22 H 2.949928 3.926609 4.101825 4.099428 2.914936 23 H 3.091406 3.817181 4.927338 4.924946 4.356222 16 17 18 19 20 16 H 0.000000 17 C 2.153281 0.000000 18 H 2.515183 1.085590 0.000000 19 O 3.179001 3.441347 3.993214 0.000000 20 O 3.995091 2.940618 3.178080 2.325929 0.000000 21 C 3.469653 3.277394 3.467667 1.451193 1.451139 22 H 2.853966 2.913703 2.851539 2.083440 2.083459 23 H 4.463917 4.355200 4.461930 2.071774 2.071733 21 22 23 21 C 0.000000 22 H 1.097976 0.000000 23 H 1.097323 1.864529 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9633686 1.0897296 1.0012178 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5399053522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000018 0.000000 -0.000154 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173091752840E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.56D-04 Max=5.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=7.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.70D-08 Max=4.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.74D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001763439 0.000215589 0.000288186 2 6 -0.030312514 -0.008586027 -0.030994331 3 6 -0.030319038 0.008561129 -0.030962228 4 6 0.001793276 -0.000211208 0.000301939 5 1 0.000741912 -0.000142262 -0.000125163 6 1 -0.000341390 0.000229724 0.000607836 7 1 0.000752068 0.000140675 -0.000124929 8 1 -0.000337583 -0.000225771 0.000616164 9 6 0.030718133 0.018555280 0.026389261 10 1 -0.003033275 -0.001937894 -0.002575918 11 6 0.030702711 -0.018535059 0.026360443 12 1 -0.003036429 0.001938430 -0.002582716 13 1 -0.000037484 0.000207989 0.000157617 14 1 -0.000027773 -0.000205944 0.000166086 15 6 -0.003415201 0.010441163 0.007905673 16 1 0.002457351 -0.000602820 0.000904113 17 6 -0.003397046 -0.010450135 0.007899636 18 1 0.002462152 0.000606453 0.000906585 19 8 0.000175077 0.001458048 -0.001961604 20 8 0.000158203 -0.001456932 -0.001967526 21 6 0.002309059 -0.000000141 -0.001012773 22 1 0.000025927 0.000000027 -0.000044922 23 1 0.000198426 -0.000000316 -0.000151431 ------------------------------------------------------------------- Cartesian Forces: Max 0.030994331 RMS 0.010979081 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 = 0.000017668 at pt 28 Maximum DWI gradient std dev = 0.006654401 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 0.77362 # 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 2.122000 0.772315 -0.577194 2 6 0 0.978189 1.342324 0.235303 3 6 0 0.979749 -1.342498 0.235146 4 6 0 2.121699 -0.771082 -0.578842 5 1 0 2.071995 1.156484 -1.614029 6 1 0 3.086183 1.140676 -0.172728 7 1 0 2.068844 -1.152989 -1.616409 8 1 0 3.086821 -1.140724 -0.177834 9 6 0 -0.533905 0.730152 -0.915582 10 1 0 -0.317011 1.381385 -1.749226 11 6 0 -0.534233 -0.730550 -0.915601 12 1 0 -0.317139 -1.382259 -1.748745 13 1 0 0.873669 -2.426933 0.187262 14 1 0 0.871170 2.426713 0.187702 15 6 0 0.633075 -0.683779 1.461967 16 1 0 0.223639 -1.261486 2.284397 17 6 0 0.632087 0.683036 1.462100 18 1 0 0.221707 1.260072 2.284501 19 8 0 -1.711563 -1.162536 -0.250569 20 8 0 -1.711492 1.162449 -0.250913 21 6 0 -2.362148 0.000095 0.322936 22 1 0 -2.197528 0.000199 1.408572 23 1 0 -3.408034 0.000082 -0.009364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514386 0.000000 3 C 2.537138 2.684823 0.000000 4 C 1.543398 2.537111 1.514313 0.000000 5 H 1.106848 2.156613 3.295052 2.188514 0.000000 6 H 1.108571 2.156569 3.281704 2.179444 1.762434 7 H 2.188513 3.293168 2.156455 1.106884 2.309476 8 H 2.179470 3.283678 2.156622 1.108559 2.893042 9 C 2.677707 1.996427 2.812686 3.069093 2.731356 10 H 2.773697 2.370110 3.610936 3.456909 2.403374 11 C 3.070618 2.812260 1.997708 2.677503 3.292586 12 H 3.458919 3.610772 2.370511 2.773110 3.488743 13 H 3.518226 3.771013 1.090663 2.210506 4.185871 14 H 2.210582 1.090696 3.771073 3.518139 2.510318 15 C 2.914667 2.393513 1.434986 2.527553 3.862488 16 H 3.991093 3.398229 2.185794 3.470053 4.945779 17 C 2.527159 1.435088 2.393548 2.915278 3.429294 18 H 3.469628 2.185919 3.398214 3.991777 4.316577 19 O 4.306569 3.707447 2.740705 3.867156 4.642434 20 O 3.867082 2.739187 3.708611 4.305745 4.021554 21 C 4.638334 3.600987 3.602574 4.638189 4.975007 22 H 4.816404 3.641845 3.643467 4.816680 5.357419 23 H 5.612490 4.593520 4.595100 5.612214 5.826056 6 7 8 9 10 6 H 0.000000 7 H 2.894839 0.000000 8 H 2.281406 1.762363 0.000000 9 C 3.718252 3.288112 4.141752 0.000000 10 H 3.758325 3.483244 4.518448 1.079866 0.000000 11 C 4.142554 2.728661 3.718141 1.460702 2.280875 12 H 4.520136 2.400622 3.756733 2.281103 2.763645 13 H 4.213389 2.510897 2.585666 3.628322 4.435199 14 H 2.586519 4.183719 4.215369 2.463694 2.501234 15 C 3.466785 3.428992 2.986405 3.002296 3.934378 16 H 4.472360 4.316577 3.778225 3.844523 4.852544 17 C 2.984072 3.861667 3.470044 2.648609 3.420685 18 H 3.775904 4.944884 4.476136 3.330510 4.071349 19 O 5.322519 4.019587 4.798985 2.326239 3.265316 20 O 4.798361 4.638618 5.322947 1.419640 2.058508 21 C 5.588462 4.972358 5.589589 2.325807 3.222484 22 H 5.631944 5.355584 5.634069 2.949943 3.926284 23 H 6.595642 5.823088 6.596435 3.100782 3.806513 11 12 13 14 15 11 C 0.000000 12 H 1.079808 0.000000 13 H 2.464997 2.501498 0.000000 14 H 3.627774 4.435107 4.853647 0.000000 15 C 2.649080 3.420447 2.172866 3.369807 0.000000 16 H 3.331103 4.071028 2.485716 4.291647 1.085253 17 C 3.001997 3.933955 3.369790 2.172938 1.366815 18 H 3.843784 4.851736 4.291559 2.485843 2.150429 19 O 1.419502 2.058453 2.910983 4.443568 2.942672 20 O 2.326198 3.265466 4.445079 2.908761 3.440860 21 C 2.325745 3.222551 4.047146 4.044886 3.276650 22 H 2.949970 3.926284 4.100588 4.098219 2.912557 23 H 3.100616 3.806566 4.925652 4.923308 4.354658 16 17 18 19 20 16 H 0.000000 17 C 2.150388 0.000000 18 H 2.521559 1.085231 0.000000 19 O 3.190744 3.439777 4.004141 0.000000 20 O 4.005994 2.942212 3.189845 2.324986 0.000000 21 C 3.482127 3.275598 3.480170 1.450476 1.450421 22 H 2.867222 2.911331 2.864826 2.083474 2.083494 23 H 4.476823 4.353643 4.474864 2.070718 2.070675 21 22 23 21 C 0.000000 22 H 1.098046 0.000000 23 H 1.097406 1.864368 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9666836 1.0926472 1.0035459 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6896539981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000005 0.000001 -0.000113 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250241108462E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.40D-05 Max=1.62D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.34D-08 Max=3.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.08D-09 Max=5.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001655718 0.000168551 0.000199818 2 6 -0.037022849 -0.010722831 -0.036084883 3 6 -0.037040652 0.010695186 -0.036053452 4 6 0.001690824 -0.000164241 0.000213447 5 1 0.000984142 -0.000180455 -0.000155872 6 1 -0.000538913 0.000333551 0.000870544 7 1 0.000994610 0.000179557 -0.000156557 8 1 -0.000533685 -0.000329880 0.000878376 9 6 0.036723225 0.020585983 0.031574621 10 1 -0.003342902 -0.002413301 -0.002664884 11 6 0.036716828 -0.020565050 0.031549115 12 1 -0.003347110 0.002415149 -0.002673426 13 1 -0.000145905 0.000309896 0.000085549 14 1 -0.000135764 -0.000308032 0.000093869 15 6 -0.003734220 0.009904549 0.008211757 16 1 0.003050450 -0.000768231 0.001062751 17 6 -0.003716547 -0.009912581 0.008203149 18 1 0.003055231 0.000772835 0.001065126 19 8 0.000650730 0.001828000 -0.002345015 20 8 0.000633713 -0.001827229 -0.002350396 21 6 0.003098686 -0.000001070 -0.001274152 22 1 0.000040582 0.000000068 -0.000055041 23 1 0.000263806 -0.000000423 -0.000194444 ------------------------------------------------------------------- Cartesian Forces: Max 0.037040652 RMS 0.012954341 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 = 0.000015465 at pt 45 Maximum DWI gradient std dev = 0.004615399 at pt 35 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 1.03148 # 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 2.122491 0.772358 -0.577148 2 6 0 0.964876 1.338425 0.222613 3 6 0 0.966428 -1.338609 0.222466 4 6 0 2.122203 -0.771123 -0.578791 5 1 0 2.076376 1.155723 -1.614690 6 1 0 3.083606 1.142210 -0.168693 7 1 0 2.073268 -1.152230 -1.617074 8 1 0 3.084268 -1.142245 -0.173767 9 6 0 -0.520845 0.737168 -0.904295 10 1 0 -0.330387 1.371311 -1.760048 11 6 0 -0.521172 -0.737560 -0.904321 12 1 0 -0.330534 -1.372175 -1.759604 13 1 0 0.872769 -2.425560 0.187345 14 1 0 0.870311 2.425347 0.187818 15 6 0 0.631809 -0.680601 1.464671 16 1 0 0.236757 -1.264879 2.288925 17 6 0 0.630826 0.679855 1.464801 18 1 0 0.234843 1.263485 2.289038 19 8 0 -1.711319 -1.162035 -0.251193 20 8 0 -1.711253 1.161948 -0.251539 21 6 0 -2.360982 0.000095 0.322471 22 1 0 -2.197332 0.000199 1.408334 23 1 0 -3.406850 0.000080 -0.010218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516615 0.000000 3 C 2.536148 2.677035 0.000000 4 C 1.543483 2.536109 1.516531 0.000000 5 H 1.107063 2.155109 3.290717 2.188133 0.000000 6 H 1.107867 2.163478 3.284800 2.180212 1.762273 7 H 2.188130 3.288822 2.154934 1.107100 2.307957 8 H 2.180237 3.286740 2.163517 1.107856 2.893572 9 C 2.663736 1.959285 2.791132 3.060490 2.724960 10 H 2.788299 2.368487 3.599410 3.464187 2.420768 11 C 3.062001 2.790705 1.960577 2.663556 3.291869 12 H 3.466203 3.599254 2.368932 2.787742 3.493492 13 H 3.517519 3.765278 1.091544 2.210251 4.185880 14 H 2.210317 1.091583 3.765343 3.517435 2.513081 15 C 2.915862 2.393765 1.444998 2.530851 3.865401 16 H 3.990075 3.402498 2.192740 3.467347 4.947901 17 C 2.530449 1.445107 2.393788 2.916472 3.435015 18 H 3.466907 2.192869 3.402474 3.990764 4.317632 19 O 4.306533 3.693077 2.725043 3.867302 4.645187 20 O 3.867221 2.723533 3.694244 4.305722 4.025463 21 C 4.637590 3.586424 3.588006 4.637456 4.977773 22 H 4.816559 3.632677 3.634290 4.816844 5.360829 23 H 5.611723 4.577921 4.579496 5.611457 5.828860 6 7 8 9 10 6 H 0.000000 7 H 2.895350 0.000000 8 H 2.284461 1.762202 0.000000 9 C 3.700978 3.287446 4.130702 0.000000 10 H 3.773626 3.488017 4.527043 1.082000 0.000000 11 C 4.131478 2.722331 3.700902 1.474728 2.283857 12 H 4.528741 2.418048 3.772085 2.284098 2.743486 13 H 4.212310 2.513662 2.582253 3.624457 4.433526 14 H 2.583063 4.183755 4.214269 2.444990 2.519296 15 C 3.464365 3.434734 2.985323 2.991768 3.941443 16 H 4.465256 4.317672 3.766725 3.844321 4.864702 17 C 2.982985 3.864600 3.467612 2.634814 3.435359 18 H 3.764385 4.947040 4.469023 3.323469 4.089768 19 O 5.320495 4.023534 4.796253 2.334683 3.255988 20 O 4.795615 4.641412 5.320937 1.422533 2.055777 21 C 5.584731 4.975165 5.585870 2.331166 3.215654 22 H 5.628455 5.359031 5.630588 2.949912 3.924802 23 H 6.592086 5.825933 6.592895 3.109935 3.795628 11 12 13 14 15 11 C 0.000000 12 H 1.081938 0.000000 13 H 2.446253 2.519558 0.000000 14 H 3.623945 4.433471 4.850908 0.000000 15 C 2.635286 3.435162 2.175893 3.366623 0.000000 16 H 3.324055 4.089489 2.483613 4.293461 1.084823 17 C 2.991472 3.941045 3.366606 2.175955 1.360456 18 H 3.843603 4.863935 4.293381 2.483721 2.148635 19 O 1.422394 2.055731 2.909695 4.441493 2.943844 20 O 2.334641 3.256137 4.442973 2.907522 3.439521 21 C 2.331106 3.215724 4.044652 4.042430 3.274869 22 H 2.949944 3.924816 4.098859 4.096515 2.910447 23 H 3.109769 3.795675 4.923200 4.920899 4.353090 16 17 18 19 20 16 H 0.000000 17 C 2.148595 0.000000 18 H 2.528365 1.084801 0.000000 19 O 3.202776 3.438436 4.015404 0.000000 20 O 4.017236 2.943394 3.201895 2.323984 0.000000 21 C 3.495046 3.273822 3.493115 1.449724 1.449669 22 H 2.881085 2.909227 2.878716 2.083514 2.083534 23 H 4.490217 4.352080 4.488285 2.069639 2.069595 21 22 23 21 C 0.000000 22 H 1.098126 0.000000 23 H 1.097506 1.864195 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9703677 1.0957932 1.0060051 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8674092378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000033 0.000001 -0.000069 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337161854184E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.55D-04 Max=4.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.72D-06 Max=5.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.83D-07 Max=9.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.41D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001202512 0.000089331 0.000051015 2 6 -0.041678196 -0.012355276 -0.038695190 3 6 -0.041711276 0.012328303 -0.038670115 4 6 0.001241814 -0.000085658 0.000064478 5 1 0.001203300 -0.000198298 -0.000170408 6 1 -0.000760494 0.000429678 0.001144106 7 1 0.001214292 0.000197938 -0.000172005 8 1 -0.000754153 -0.000426376 0.001151933 9 6 0.040425011 0.020818257 0.034867692 10 1 -0.003305001 -0.002751984 -0.002425303 11 6 0.040431877 -0.020799341 0.034848868 12 1 -0.003310220 0.002755235 -0.002434884 13 1 -0.000308899 0.000423581 -0.000047494 14 1 -0.000298529 -0.000421959 -0.000039424 15 6 -0.003728708 0.008406838 0.007612181 16 1 0.003488340 -0.000887586 0.001125298 17 6 -0.003712643 -0.008413370 0.007601780 18 1 0.003492788 0.000892900 0.001127376 19 8 0.001340038 0.002114799 -0.002579216 20 8 0.001323215 -0.002114470 -0.002584564 21 6 0.003823245 -0.000002117 -0.001482590 22 1 0.000057235 0.000000104 -0.000063307 23 1 0.000324452 -0.000000531 -0.000230227 ------------------------------------------------------------------- Cartesian Forces: Max 0.041711276 RMS 0.014119142 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 = 0.000011439 at pt 45 Maximum DWI gradient std dev = 0.003377468 at pt 47 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.28933 # 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 2.122770 0.772372 -0.577155 2 6 0 0.951127 1.334307 0.210123 3 6 0 0.952666 -1.334499 0.209982 4 6 0 2.122495 -0.771136 -0.578794 5 1 0 2.081281 1.154978 -1.615343 6 1 0 3.080328 1.143991 -0.163860 7 1 0 2.078215 -1.151486 -1.617735 8 1 0 3.081016 -1.144013 -0.168905 9 6 0 -0.507657 0.743660 -0.892858 10 1 0 -0.342382 1.360743 -1.768901 11 6 0 -0.507980 -0.744046 -0.892888 12 1 0 -0.342550 -1.361593 -1.768495 13 1 0 0.871241 -2.423832 0.186856 14 1 0 0.868822 2.423625 0.187359 15 6 0 0.630652 -0.678154 1.466935 16 1 0 0.250530 -1.268448 2.293281 17 6 0 0.629674 0.677407 1.467061 18 1 0 0.248633 1.267076 2.293401 19 8 0 -1.710906 -1.161504 -0.251823 20 8 0 -1.710844 1.161417 -0.252170 21 6 0 -2.359665 0.000094 0.321974 22 1 0 -2.197080 0.000200 1.408082 23 1 0 -3.405514 0.000078 -0.011146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519317 0.000000 3 C 2.535277 2.668806 0.000000 4 C 1.543508 2.535228 1.519225 0.000000 5 H 1.107223 2.154468 3.286803 2.187704 0.000000 6 H 1.107172 2.170157 3.287798 2.181129 1.762106 7 H 2.187697 3.284898 2.154276 1.107261 2.306467 8 H 2.181154 3.289705 2.170187 1.107162 2.894307 9 C 2.649460 1.921843 2.769032 3.051383 2.719149 10 H 2.800610 2.364403 3.585729 3.469421 2.437224 11 C 3.052876 2.768606 1.923134 2.649299 3.291277 12 H 3.471441 3.585583 2.364887 2.800085 3.497362 13 H 3.516497 3.759060 1.092617 2.209810 4.185689 14 H 2.209865 1.092660 3.759127 3.516416 2.515802 15 C 2.916975 2.394218 1.454102 2.533623 3.868479 16 H 3.988687 3.406570 2.199430 3.464157 4.949947 17 C 2.533214 1.454216 2.394229 2.917586 3.440414 18 H 3.463700 2.199561 3.406536 3.989382 4.318501 19 O 4.306134 3.678164 2.708839 3.867074 4.648221 20 O 3.866985 2.707342 3.679330 4.305338 4.029702 21 C 4.636494 3.571272 3.572844 4.636371 4.980859 22 H 4.816485 3.623004 3.624606 4.816779 5.364605 23 H 5.610591 4.561738 4.563302 5.610337 5.831995 6 7 8 9 10 6 H 0.000000 7 H 2.896065 0.000000 8 H 2.288010 1.762037 0.000000 9 C 3.683116 3.286907 4.118979 0.000000 10 H 3.786566 3.491910 4.533590 1.084232 0.000000 11 C 4.119723 2.716582 3.683071 1.487706 2.285816 12 H 4.535295 2.434539 3.785080 2.286065 2.722336 13 H 4.210989 2.516386 2.578295 3.619412 4.429545 14 H 2.579065 4.183588 4.212929 2.425664 2.534499 15 C 3.461303 3.440156 2.982831 2.980926 3.946457 16 H 4.457035 4.318583 3.753597 3.843813 4.874988 17 C 2.980488 3.867697 3.464539 2.620520 3.447215 18 H 3.751238 4.949121 4.460796 3.316351 4.106138 19 O 5.317798 4.027811 4.792671 2.342730 3.245938 20 O 4.792018 4.644487 5.318258 1.425714 2.052533 21 C 5.580149 4.978292 5.581304 2.336374 3.208201 22 H 5.624083 5.362845 5.626225 2.949781 3.922270 23 H 6.587717 5.829110 6.588543 3.118959 3.784691 11 12 13 14 15 11 C 0.000000 12 H 1.084167 0.000000 13 H 2.426886 2.534766 0.000000 14 H 3.618930 4.429522 4.847457 0.000000 15 C 2.620991 3.447060 2.178044 3.363788 0.000000 16 H 3.316928 4.105903 2.481374 4.295183 1.084337 17 C 2.980628 3.946082 3.363771 2.178097 1.355560 18 H 3.843113 4.874259 4.295110 2.481462 2.147767 19 O 1.425576 2.052493 2.907472 4.438584 2.944598 20 O 2.342689 3.246083 4.440036 2.905346 3.438306 21 C 2.336317 3.208272 4.041340 4.039153 3.273065 22 H 2.949818 3.922296 4.096574 4.094254 2.908556 23 H 3.118797 3.784729 4.919876 4.917615 4.351478 16 17 18 19 20 16 H 0.000000 17 C 2.147729 0.000000 18 H 2.535525 1.084316 0.000000 19 O 3.215000 3.437219 4.026905 0.000000 20 O 4.028716 2.944155 3.214132 2.322921 0.000000 21 C 3.508328 3.272022 3.506421 1.448945 1.448890 22 H 2.895486 2.907341 2.893143 2.083557 2.083576 23 H 4.504021 4.350473 4.502112 2.068549 2.068504 21 22 23 21 C 0.000000 22 H 1.098210 0.000000 23 H 1.097620 1.864007 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9744653 1.0991852 1.0086138 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0760583879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000063 0.000001 -0.000025 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429460660412E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.05D-08 Max=8.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.43D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000515822 0.000001511 -0.000105401 2 6 -0.044662058 -0.013494932 -0.039622401 3 6 -0.044713604 0.013471657 -0.039608111 4 6 0.000558169 0.000001160 -0.000092042 5 1 0.001391806 -0.000195242 -0.000168403 6 1 -0.000987298 0.000508712 0.001410985 7 1 0.001403483 0.000195266 -0.000170836 8 1 -0.000980172 -0.000505876 0.001419184 9 6 0.042352475 0.019984426 0.036733712 10 1 -0.003031266 -0.002957743 -0.002014778 11 6 0.042375220 -0.019969657 0.036724173 12 1 -0.003037176 0.002962279 -0.002024611 13 1 -0.000500871 0.000530614 -0.000211194 14 1 -0.000490378 -0.000529186 -0.000203426 15 6 -0.003540026 0.006708086 0.006544238 16 1 0.003804170 -0.000966332 0.001116008 17 6 -0.003525618 -0.006712929 0.006533018 18 1 0.003808107 0.000972153 0.001117766 19 8 0.002173552 0.002330695 -0.002700327 20 8 0.002156696 -0.002330976 -0.002705995 21 6 0.004473105 -0.000003191 -0.001641610 22 1 0.000075873 0.000000147 -0.000070006 23 1 0.000379991 -0.000000643 -0.000259943 ------------------------------------------------------------------- Cartesian Forces: Max 0.044713604 RMS 0.014709710 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 = 0.000008368 at pt 45 Maximum DWI gradient std dev = 0.002544890 at pt 47 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 1.54719 # 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 2.122804 0.772358 -0.577207 2 6 0 0.937000 1.330005 0.197839 3 6 0 0.938520 -1.330203 0.197700 4 6 0 2.122542 -0.771122 -0.578842 5 1 0 2.086703 1.154297 -1.615949 6 1 0 3.076306 1.145983 -0.158188 7 1 0 2.083682 -1.150804 -1.618351 8 1 0 3.077020 -1.145996 -0.163201 9 6 0 -0.494409 0.749637 -0.881298 10 1 0 -0.352803 1.349846 -1.775828 11 6 0 -0.494722 -0.750019 -0.881330 12 1 0 -0.352994 -1.350678 -1.775459 13 1 0 0.869020 -2.421770 0.185758 14 1 0 0.866640 2.421569 0.186289 15 6 0 0.629599 -0.676286 1.468774 16 1 0 0.264958 -1.272159 2.297398 17 6 0 0.628626 0.675538 1.468896 18 1 0 0.263074 1.270810 2.297525 19 8 0 -1.710299 -1.160943 -0.252456 20 8 0 -1.710240 1.160856 -0.252804 21 6 0 -2.358190 0.000093 0.321447 22 1 0 -2.196762 0.000200 1.407815 23 1 0 -3.404016 0.000075 -0.012153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522432 0.000000 3 C 2.534517 2.660209 0.000000 4 C 1.543481 2.534458 1.522334 0.000000 5 H 1.107323 2.154650 3.283350 2.187261 0.000000 6 H 1.106498 2.176522 3.290636 2.182179 1.761945 7 H 2.187250 3.281439 2.154443 1.107361 2.305104 8 H 2.182204 3.292510 2.176549 1.106488 2.895264 9 C 2.634918 1.884223 2.746499 3.041812 2.713964 10 H 2.810483 2.357827 3.570013 3.472552 2.452548 11 C 3.043282 2.746076 1.885498 2.634771 3.290872 12 H 3.474574 3.569882 2.358343 2.809992 3.500352 13 H 3.515188 3.752411 1.093842 2.209202 4.185350 14 H 2.209247 1.093890 3.752478 3.515109 2.518451 15 C 2.917922 2.394781 1.462418 2.535863 3.871653 16 H 3.986853 3.410433 2.205852 3.460407 4.951841 17 C 2.535445 1.462535 2.394780 2.918534 3.445500 18 H 3.459933 2.205983 3.410390 3.987555 4.319082 19 O 4.305322 3.662756 2.692123 3.866414 4.651524 20 O 3.866316 2.690646 3.663913 4.304540 4.034227 21 C 4.635006 3.555591 3.557147 4.634895 4.984252 22 H 4.816139 3.612879 3.614463 4.816445 5.368721 23 H 5.609051 4.545023 4.546570 5.608808 5.835442 6 7 8 9 10 6 H 0.000000 7 H 2.897000 0.000000 8 H 2.291985 1.761876 0.000000 9 C 3.664694 3.286560 4.106604 0.000000 10 H 3.796987 3.494926 4.538004 1.086502 0.000000 11 C 4.107310 2.711456 3.664676 1.499655 2.286854 12 H 4.539711 2.449902 3.795559 2.287104 2.700524 13 H 4.209427 2.519042 2.573838 3.613221 4.423320 14 H 2.574569 4.183273 4.211348 2.405734 2.546672 15 C 3.457462 3.445267 2.978899 2.969762 3.949401 16 H 4.447583 4.319210 3.738738 3.842968 4.883412 17 C 2.976551 3.870893 3.460688 2.605784 3.456317 18 H 3.736359 4.951051 4.451339 3.309126 4.120407 19 O 5.314356 4.032377 4.788174 2.350350 3.235354 20 O 4.787504 4.647832 5.314834 1.429109 2.048891 21 C 5.574662 4.981728 5.575833 2.341387 3.200308 22 H 5.618757 5.367001 5.620911 2.949526 3.918841 23 H 6.582477 5.832600 6.583322 3.127790 3.773901 11 12 13 14 15 11 C 0.000000 12 H 1.086437 0.000000 13 H 2.406911 2.546945 0.000000 14 H 3.612767 4.423326 4.843340 0.000000 15 C 2.606247 3.456203 2.179487 3.361200 0.000000 16 H 3.309691 4.120218 2.479016 4.296793 1.083811 17 C 2.969459 3.949047 3.361183 2.179531 1.351825 18 H 3.842280 4.882718 4.296728 2.479083 2.147639 19 O 1.428975 2.048857 2.904238 4.434806 2.944936 20 O 2.350314 3.235491 4.436229 2.902157 3.437117 21 C 2.341336 3.200377 4.037167 4.035015 3.271197 22 H 2.949569 3.918876 4.093701 4.091404 2.906832 23 H 3.127635 3.773927 4.915622 4.913401 4.349789 16 17 18 19 20 16 H 0.000000 17 C 2.147602 0.000000 18 H 2.542970 1.083790 0.000000 19 O 3.227346 3.436027 4.038566 0.000000 20 O 4.040359 2.944500 3.226489 2.321799 0.000000 21 C 3.521919 3.270158 3.520032 1.448148 1.448093 22 H 2.910382 2.905621 2.908062 2.083603 2.083622 23 H 4.518183 4.348788 4.516295 2.067459 2.067414 21 22 23 21 C 0.000000 22 H 1.098296 0.000000 23 H 1.097744 1.863805 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9789867 1.1028317 1.0113829 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3169150726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000096 0.000001 0.000018 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524007681361E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.51D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.94D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=1.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316110 -0.000081449 -0.000236981 2 6 -0.046237185 -0.014152785 -0.039361544 3 6 -0.046309702 0.014135871 -0.039361605 4 6 -0.000271957 0.000082879 -0.000223618 5 1 0.001544662 -0.000173586 -0.000150585 6 1 -0.001206131 0.000565857 0.001658114 7 1 0.001557132 0.000173835 -0.000153736 8 1 -0.001198569 -0.000563574 0.001666992 9 6 0.042865178 0.018551804 0.037468377 10 1 -0.002614329 -0.003046690 -0.001541771 11 6 0.042905335 -0.018542783 0.037470212 12 1 -0.002620458 0.003052188 -0.001551124 13 1 -0.000701260 0.000618553 -0.000381422 14 1 -0.000690695 -0.000617178 -0.000373962 15 6 -0.003252270 0.005164866 0.005282390 16 1 0.004023163 -0.001010383 0.001054828 17 6 -0.003239020 -0.005167977 0.005271478 18 1 0.004026508 0.001016520 0.001056313 19 8 0.003090602 0.002483821 -0.002735134 20 8 0.003073258 -0.002484962 -0.002741421 21 6 0.005044978 -0.000004245 -0.001755637 22 1 0.000096414 0.000000197 -0.000075427 23 1 0.000430456 -0.000000779 -0.000284736 ------------------------------------------------------------------- Cartesian Forces: Max 0.046309702 RMS 0.014866944 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 = 0.000006541 at pt 45 Maximum DWI gradient std dev = 0.002018306 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 1.80505 # 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 2.122566 0.772320 -0.577295 2 6 0 0.922553 1.325563 0.185763 3 6 0 0.924046 -1.325765 0.185622 4 6 0 2.122318 -0.771084 -0.578925 5 1 0 2.092632 1.153724 -1.616467 6 1 0 3.071501 1.148148 -0.151640 7 1 0 2.089658 -1.150231 -1.618883 8 1 0 3.072244 -1.148154 -0.156618 9 6 0 -0.481164 0.755123 -0.869645 10 1 0 -0.361557 1.338753 -1.780965 11 6 0 -0.481462 -0.755503 -0.869675 12 1 0 -0.361769 -1.339565 -1.780629 13 1 0 0.866063 -2.419418 0.184046 14 1 0 0.863722 2.419223 0.184604 15 6 0 0.628644 -0.674863 1.470212 16 1 0 0.280069 -1.275988 2.301228 17 6 0 0.627675 0.674114 1.470331 18 1 0 0.278195 1.274661 2.301360 19 8 0 -1.709471 -1.160353 -0.253089 20 8 0 -1.709417 1.160265 -0.253439 21 6 0 -2.356546 0.000091 0.320890 22 1 0 -2.196365 0.000201 1.407530 23 1 0 -3.402338 0.000072 -0.013245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525898 0.000000 3 C 2.533862 2.651329 0.000000 4 C 1.543405 2.533794 1.525798 0.000000 5 H 1.107360 2.155608 3.280394 2.186838 0.000000 6 H 1.105851 2.182498 3.293259 2.183340 1.761799 7 H 2.186822 3.278481 2.155389 1.107398 2.303958 8 H 2.183364 3.295099 2.182528 1.105841 2.896454 9 C 2.620148 1.846540 2.723655 3.031822 2.709437 10 H 2.817895 2.348857 3.552449 3.473606 2.466644 11 C 3.033265 2.723241 1.847783 2.620009 3.290715 12 H 3.475628 3.552335 2.349394 2.817437 3.502502 13 H 3.513636 3.745408 1.095190 2.208463 4.184933 14 H 2.208498 1.095241 3.745474 3.513559 2.521024 15 C 2.918634 2.395391 1.470071 2.537574 3.874865 16 H 3.984502 3.414095 2.212007 3.456022 4.953506 17 C 2.537147 1.470189 2.395377 2.919247 3.450283 18 H 3.455532 2.212134 3.414043 3.985210 4.319279 19 O 4.304050 3.646905 2.674928 3.865269 4.655077 20 O 3.865162 2.673478 3.648047 4.303283 4.038993 21 C 4.633090 3.539438 3.540971 4.632991 4.987926 22 H 4.815481 3.602353 3.603916 4.815797 5.373143 23 H 5.607057 4.527826 4.529348 5.606826 5.839172 6 7 8 9 10 6 H 0.000000 7 H 2.898165 0.000000 8 H 2.296308 1.761731 0.000000 9 C 3.645742 3.286466 4.093602 0.000000 10 H 3.804854 3.497108 4.540286 1.088776 0.000000 11 C 4.094266 2.706987 3.645744 1.510627 2.287080 12 H 4.541989 2.464042 3.803485 2.287327 2.678318 13 H 4.207633 2.521621 2.568930 3.605967 4.414993 14 H 2.569626 4.182880 4.209534 2.385244 2.555814 15 C 3.452727 3.450079 2.973510 2.958287 3.950354 16 H 4.436788 4.319456 3.722042 3.841786 4.890077 17 C 2.971159 3.874128 3.455944 2.590671 3.462838 18 H 3.719647 4.952757 4.440540 3.301790 4.132646 19 O 5.310100 4.037187 4.782704 2.357526 3.224408 20 O 4.782018 4.651430 5.310599 1.432639 2.044975 21 C 5.568215 4.985448 5.569403 2.346168 3.192145 22 H 5.612415 5.371467 5.614581 2.949126 3.914683 23 H 6.576308 5.836377 6.577172 3.136364 3.763410 11 12 13 14 15 11 C 0.000000 12 H 1.088711 0.000000 13 H 2.386370 2.556091 0.000000 14 H 3.605539 4.415026 4.838642 0.000000 15 C 2.591121 3.462761 2.180382 3.358782 0.000000 16 H 3.302341 4.132500 2.476547 4.298294 1.083256 17 C 2.957975 3.950018 3.358765 2.180417 1.348977 18 H 3.841107 4.889414 4.298235 2.476594 2.148084 19 O 1.432511 2.044944 2.899950 4.430154 2.944868 20 O 2.357497 3.224534 4.431549 2.897914 3.435869 21 C 2.346126 3.192209 4.032116 4.030000 3.269230 22 H 2.949176 3.914725 4.090224 4.087951 2.905222 23 H 3.136221 3.763421 4.910408 4.908228 4.347988 16 17 18 19 20 16 H 0.000000 17 C 2.148049 0.000000 18 H 2.550649 1.083236 0.000000 19 O 3.239780 3.434777 4.050348 0.000000 20 O 4.052124 2.944440 3.238933 2.320618 0.000000 21 C 3.535796 3.268194 3.533929 1.447338 1.447285 22 H 2.925761 2.904014 2.923461 2.083652 2.083671 23 H 4.532685 4.346991 4.530816 2.066376 2.066331 21 22 23 21 C 0.000000 22 H 1.098383 0.000000 23 H 1.097874 1.863591 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9839184 1.1067372 1.0143200 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5903448126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000129 0.000001 0.000058 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618373721282E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.93D-05 Max=8.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.79D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.83D-09 Max=5.58D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001226148 -0.000152484 -0.000325917 2 6 -0.046554581 -0.014335831 -0.038174462 3 6 -0.046649820 0.014327608 -0.038191656 4 6 -0.001181514 0.000152540 -0.000312461 5 1 0.001658576 -0.000136737 -0.000118396 6 1 -0.001407491 0.000599011 0.001875859 7 1 0.001671899 0.000137058 -0.000122108 8 1 -0.001399869 -0.000597356 0.001885673 9 6 0.042175812 0.016778283 0.037229481 10 1 -0.002125029 -0.003037933 -0.001075263 11 6 0.042234076 -0.016776201 0.037244347 12 1 -0.002130878 0.003043959 -0.001083528 13 1 -0.000894364 0.000679367 -0.000540738 14 1 -0.000883734 -0.000677875 -0.000533546 15 6 -0.002907586 0.003889487 0.003980476 16 1 0.004161072 -0.001024790 0.000957003 17 6 -0.002894759 -0.003890878 0.003971066 18 1 0.004163807 0.001031059 0.000958332 19 8 0.004038440 0.002577386 -0.002701406 20 8 0.004020036 -0.002579705 -0.002708604 21 6 0.005537634 -0.000005279 -0.001829045 22 1 0.000118645 0.000000254 -0.000079772 23 1 0.000475777 -0.000000946 -0.000305334 ------------------------------------------------------------------- Cartesian Forces: Max 0.046649820 RMS 0.014662575 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= -0.0010691993 Current lowest Hessian eigenvalue = 0.0005785793 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005586 at pt 67 Maximum DWI gradient std dev = 0.001686362 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.06292 # 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 2.122026 0.772262 -0.577404 2 6 0 0.907835 1.321027 0.173897 3 6 0 0.909294 -1.321230 0.173747 4 6 0 2.121792 -0.771025 -0.579030 5 1 0 2.099061 1.153302 -1.616857 6 1 0 3.065867 1.150447 -0.144170 7 1 0 2.096139 -1.149807 -1.619288 8 1 0 3.066639 -1.150448 -0.149109 9 6 0 -0.467985 0.760146 -0.857928 10 1 0 -0.368624 1.327549 -1.784499 11 6 0 -0.468262 -0.760527 -0.857951 12 1 0 -0.368857 -1.328339 -1.784193 13 1 0 0.862335 -2.416829 0.181729 14 1 0 0.860035 2.416640 0.182314 15 6 0 0.627782 -0.673772 1.471274 16 1 0 0.295934 -1.279919 2.304737 17 6 0 0.626817 0.673023 1.471391 18 1 0 0.294069 1.278616 2.304874 19 8 0 -1.708398 -1.159733 -0.253723 20 8 0 -1.708349 1.159645 -0.254075 21 6 0 -2.354718 0.000089 0.320302 22 1 0 -2.195870 0.000202 1.407224 23 1 0 -3.400458 0.000068 -0.014434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529659 0.000000 3 C 2.533309 2.642258 0.000000 4 C 1.543288 2.533234 1.529559 0.000000 5 H 1.107331 2.157302 3.277975 2.186467 0.000000 6 H 1.105239 2.188006 3.295614 2.184591 1.761684 7 H 2.186445 3.276065 2.157073 1.107371 2.303112 8 H 2.184615 3.297417 2.188045 1.105228 2.897888 9 C 2.605187 1.808903 2.700626 3.021459 2.705600 10 H 2.822899 2.337671 3.533248 3.472656 2.479503 11 C 3.022869 2.700226 1.810096 2.605050 3.290870 12 H 3.474674 3.533157 2.338216 2.822472 3.503878 13 H 3.511895 3.738142 1.096634 2.207636 4.184523 14 H 2.207662 1.096687 3.738205 3.511821 2.523534 15 C 2.919052 2.396006 1.477169 2.538754 3.878069 16 H 3.981557 3.417576 2.217890 3.450919 4.954870 17 C 2.538318 1.477285 2.395980 2.919666 3.454771 18 H 3.450413 2.218011 3.417514 3.982273 4.318990 19 O 4.302269 3.630662 2.657278 3.863583 4.658863 20 O 3.863467 2.655865 3.631780 4.301518 4.043956 21 C 4.630698 3.522863 3.524364 4.630611 4.991856 22 H 4.814462 3.591470 3.593006 4.814789 5.377837 23 H 5.604556 4.510187 4.511674 5.604337 5.843151 6 7 8 9 10 6 H 0.000000 7 H 2.899571 0.000000 8 H 2.300901 1.761617 0.000000 9 C 3.626279 3.286689 4.079995 0.000000 10 H 3.810220 3.498521 4.540485 1.091033 0.000000 11 C 4.080610 2.703207 3.626295 1.520673 2.286588 12 H 4.542179 2.476949 3.808908 2.286824 2.655888 13 H 4.205618 2.524139 2.563616 3.597751 4.404734 14 H 2.564280 4.182495 4.207500 2.364258 2.562046 15 C 3.446984 3.454599 2.966629 2.946525 3.949452 16 H 4.424518 4.319218 3.703368 3.840298 4.895139 17 C 2.964277 3.877359 3.450189 2.575249 3.467005 18 H 3.700961 4.954164 4.428265 3.294367 4.143010 19 O 5.304955 4.042199 4.776192 2.364238 3.213229 20 O 4.775490 4.655266 5.305474 1.436224 2.040895 21 C 5.560738 4.989429 5.561942 2.350675 3.183851 22 H 5.604977 5.376210 5.607153 2.948561 3.909958 23 H 6.569138 5.840407 6.570021 3.144614 3.753313 11 12 13 14 15 11 C 0.000000 12 H 1.090971 0.000000 13 H 2.365324 2.562323 0.000000 14 H 3.597348 4.404792 4.833470 0.000000 15 C 2.575680 3.466961 2.180869 3.356487 0.000000 16 H 3.294899 4.142903 2.473972 4.299702 1.082681 17 C 2.946200 3.949132 3.356469 2.180896 1.346796 18 H 3.839624 4.894503 4.299649 2.474000 2.148970 19 O 1.436104 2.040867 2.894578 4.424638 2.944403 20 O 2.364221 3.213341 4.426003 2.892588 3.434495 21 C 2.350646 3.183907 4.026181 4.024102 3.267129 22 H 2.948619 3.910005 4.086134 4.083886 2.903679 23 H 3.144487 3.753307 4.904210 4.902074 4.346045 16 17 18 19 20 16 H 0.000000 17 C 2.148938 0.000000 18 H 2.558535 1.082662 0.000000 19 O 3.252308 3.433401 4.062246 0.000000 20 O 4.064005 2.943982 3.251469 2.319377 0.000000 21 C 3.549980 3.266098 3.548131 1.446521 1.446468 22 H 2.941653 2.902475 2.939373 2.083704 2.083722 23 H 4.547553 4.345053 4.545702 2.065300 2.065255 21 22 23 21 C 0.000000 22 H 1.098468 0.000000 23 H 1.098007 1.863369 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9892334 1.1109078 1.0174329 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8963856350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000163 0.000001 0.000095 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710460038274E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.73D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.10D-09 Max=5.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002161475 -0.000207681 -0.000361817 2 6 -0.045680807 -0.014041607 -0.036178963 3 6 -0.045799464 0.014044019 -0.036215126 4 6 -0.002117768 0.000206320 -0.000348207 5 1 0.001730934 -0.000088296 -0.000073595 6 1 -0.001583397 0.000607229 0.002056294 7 1 0.001745128 0.000088539 -0.000077673 8 1 -0.001576125 -0.000606263 0.002067250 9 6 0.040392590 0.014793115 0.036079289 10 1 -0.001616124 -0.002949342 -0.000657398 11 6 0.040468770 -0.014798736 0.036108256 12 1 -0.001621266 0.002955432 -0.000664130 13 1 -0.001067856 0.000707598 -0.000676739 14 1 -0.001057137 -0.000705832 -0.000669747 15 6 -0.002523343 0.002881630 0.002723869 16 1 0.004226040 -0.001013183 0.000834262 17 6 -0.002510129 -0.002881332 0.002717158 18 1 0.004228189 0.001019403 0.000835610 19 8 0.004968455 0.002610702 -0.002610036 20 8 0.004948446 -0.002614556 -0.002618476 21 6 0.005948487 -0.000006336 -0.001864978 22 1 0.000142296 0.000000322 -0.000083151 23 1 0.000515556 -0.000001146 -0.000321952 ------------------------------------------------------------------- Cartesian Forces: Max 0.045799464 RMS 0.014125910 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 = 0.000005274 at pt 29 Maximum DWI gradient std dev = 0.001487615 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.32079 # 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 2.121148 0.772185 -0.577521 2 6 0 0.892888 1.316450 0.162250 3 6 0 0.894304 -1.316650 0.162085 4 6 0 2.120928 -0.770949 -0.579142 5 1 0 2.106002 1.153070 -1.617071 6 1 0 3.059334 1.152842 -0.135704 7 1 0 2.103139 -1.149575 -1.619519 8 1 0 3.060133 -1.152841 -0.140597 9 6 0 -0.454935 0.764726 -0.846179 10 1 0 -0.374041 1.316267 -1.786648 11 6 0 -0.455184 -0.765110 -0.846190 12 1 0 -0.374293 -1.317034 -1.786367 13 1 0 0.857794 -2.414064 0.178822 14 1 0 0.855537 2.413883 0.179435 15 6 0 0.627013 -0.672930 1.471981 16 1 0 0.312683 -1.283953 2.307905 17 6 0 0.626052 0.672181 1.472096 18 1 0 0.310826 1.282674 2.308048 19 8 0 -1.707047 -1.159083 -0.254358 20 8 0 -1.707003 1.158993 -0.254712 21 6 0 -2.352679 0.000087 0.319680 22 1 0 -2.195254 0.000204 1.406892 23 1 0 -3.398342 0.000063 -0.015739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533658 0.000000 3 C 2.532863 2.633100 0.000000 4 C 1.543135 2.532781 1.533562 0.000000 5 H 1.107235 2.159704 3.276145 2.186177 0.000000 6 H 1.104669 2.192950 3.297639 2.185913 1.761616 7 H 2.186148 3.274245 2.159469 1.107275 2.302648 8 H 2.185936 3.299403 2.193003 1.104657 2.899581 9 C 2.590066 1.771428 2.677530 3.010761 2.702497 10 H 2.825595 2.324503 3.512622 3.469786 2.491186 11 C 3.012133 2.677151 1.772549 2.589923 3.291405 12 H 3.471796 3.512561 2.325038 2.825195 3.504560 13 H 3.510029 3.730716 1.098149 2.206773 4.184221 14 H 2.206791 1.098203 3.730775 3.509959 2.526014 15 C 2.919119 2.396605 1.483796 2.539389 3.881228 16 H 3.977930 3.420902 2.223487 3.444991 4.955857 17 C 2.538945 1.483908 2.396568 2.919736 3.458969 18 H 3.444470 2.223598 3.420832 3.978656 4.318103 19 O 4.299919 3.614068 2.639182 3.861286 4.662873 20 O 3.861161 2.637818 3.615152 4.299185 4.049082 21 C 4.627768 3.505895 3.507354 4.627693 4.996020 22 H 4.813021 3.580260 3.581762 4.813360 5.382774 23 H 5.601477 4.492127 4.493569 5.601270 5.847350 6 7 8 9 10 6 H 0.000000 7 H 2.901231 0.000000 8 H 2.305688 1.761550 0.000000 9 C 3.606313 3.287301 4.065786 0.000000 10 H 3.813186 3.499247 4.538671 1.093263 0.000000 11 C 4.066345 2.700160 3.606334 1.529836 2.285427 12 H 4.540349 2.488684 3.811928 2.285646 2.633301 13 H 4.203394 2.526628 2.557931 3.588676 4.392706 14 H 2.558565 4.182222 4.205257 2.342849 2.565561 15 C 3.440099 3.458831 2.958174 2.934507 3.946857 16 H 4.410588 4.318385 3.682504 3.838563 4.898785 17 C 2.955827 3.880549 3.443288 2.559589 3.469070 18 H 3.680091 4.955199 4.414327 3.286914 4.151711 19 O 5.298817 4.047378 4.768541 2.370459 3.201902 20 O 4.767826 4.659331 5.299357 1.439775 2.036750 21 C 5.552125 4.993649 5.553344 2.354852 3.175524 22 H 5.596326 5.381202 5.598511 2.947801 3.904809 23 H 6.560858 5.844662 6.561758 3.152457 3.743649 11 12 13 14 15 11 C 0.000000 12 H 1.093204 0.000000 13 H 2.343845 2.565829 0.000000 14 H 3.588299 4.392789 4.827948 0.000000 15 C 2.559993 3.469051 2.181071 3.354298 0.000000 16 H 3.287420 4.151637 2.471294 4.301054 1.082091 17 C 2.934165 3.946548 3.354277 2.181092 1.345111 18 H 3.837890 4.898173 4.301006 2.471303 2.150202 19 O 1.439667 2.036721 2.888085 4.418269 2.943540 20 O 2.370458 3.201998 4.419601 2.886146 3.432935 21 C 2.354839 3.175571 4.019341 4.017304 3.264861 22 H 2.947868 3.904857 4.081415 4.079194 2.902160 23 H 3.152351 3.743626 4.896995 4.894906 4.343928 16 17 18 19 20 16 H 0.000000 17 C 2.150171 0.000000 18 H 2.566628 1.082074 0.000000 19 O 3.264979 3.431839 4.074299 0.000000 20 O 4.076042 2.943127 3.264149 2.318076 0.000000 21 C 3.564541 3.263834 3.562709 1.445695 1.445644 22 H 2.958146 2.900961 2.955883 2.083757 2.083773 23 H 4.562863 4.342942 4.561031 2.064228 2.064184 21 22 23 21 C 0.000000 22 H 1.098550 0.000000 23 H 1.098142 1.863142 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9948980 1.1153561 1.0207336 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2352207730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000198 0.000001 0.000130 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798272165066E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.80D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.00D-05 Max=9.89D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.66D-09 Max=5.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003077034 -0.000244101 -0.000336568 2 6 -0.043621154 -0.013256595 -0.033408985 3 6 -0.043762340 0.013270960 -0.033464703 4 6 -0.003035722 0.000241358 -0.000322754 5 1 0.001758814 -0.000031748 -0.000017873 6 1 -0.001725966 0.000589679 0.002191562 7 1 0.001773828 0.000031763 -0.000022092 8 1 -0.001719479 -0.000589444 0.002203827 9 6 0.037552449 0.012652257 0.034015272 10 1 -0.001126508 -0.002795297 -0.000313176 11 6 0.037644946 -0.012665729 0.034058426 12 1 -0.001130605 0.002800970 -0.000318091 13 1 -0.001211358 0.000699316 -0.000780326 14 1 -0.001200533 -0.000697140 -0.000773465 15 6 -0.002102430 0.002100037 0.001563137 16 1 0.004220168 -0.000977277 0.000695952 17 6 -0.002088004 -0.002098047 0.001560348 18 1 0.004221807 0.000983245 0.000697513 19 8 0.005832241 0.002579589 -0.002466886 20 8 0.005810104 -0.002585374 -0.002476924 21 6 0.006270764 -0.000007439 -0.001864443 22 1 0.000167130 0.000000395 -0.000085544 23 1 0.000548884 -0.000001379 -0.000334207 ------------------------------------------------------------------- Cartesian Forces: Max 0.043762340 RMS 0.013260663 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 = 0.000005380 at pt 29 Maximum DWI gradient std dev = 0.001401635 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.57866 # 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 2.119883 0.772092 -0.577624 2 6 0 0.877745 1.311891 0.150839 3 6 0 0.879106 -1.312084 0.150651 4 6 0 2.119677 -0.770858 -0.579241 5 1 0 2.113496 1.153076 -1.617051 6 1 0 3.051787 1.155292 -0.126114 7 1 0 2.110698 -1.149582 -1.619516 8 1 0 3.052612 -1.155292 -0.130951 9 6 0 -0.442088 0.768866 -0.834438 10 1 0 -0.377875 1.304881 -1.787643 11 6 0 -0.442301 -0.769257 -0.834431 12 1 0 -0.378141 -1.305626 -1.787379 13 1 0 0.852370 -2.411197 0.175331 14 1 0 0.850160 2.411026 0.175973 15 6 0 0.626344 -0.672272 1.472346 16 1 0 0.330535 -1.288102 2.310721 17 6 0 0.625389 0.671525 1.472460 18 1 0 0.328684 1.286848 2.310872 19 8 0 -1.705373 -1.158401 -0.254997 20 8 0 -1.705335 1.158310 -0.255354 21 6 0 -2.350385 0.000084 0.319016 22 1 0 -2.194482 0.000206 1.406526 23 1 0 -3.395937 0.000057 -0.017186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537839 0.000000 3 C 2.532529 2.623976 0.000000 4 C 1.542951 2.532441 1.537753 0.000000 5 H 1.107067 2.162808 3.274981 2.186003 0.000000 6 H 1.104151 2.197199 3.299255 2.187283 1.761615 7 H 2.185968 3.273100 2.162572 1.107107 2.302661 8 H 2.187307 3.300976 2.197273 1.104138 2.901550 9 C 2.574812 1.734245 2.654489 2.999753 2.700205 10 H 2.826093 2.309620 3.490772 3.465067 2.501814 11 C 3.001081 2.654139 1.735271 2.574656 3.292409 12 H 3.467065 3.490750 2.310124 2.825716 3.504637 13 H 3.508113 3.723255 1.099715 2.205937 4.184150 14 H 2.205949 1.099768 3.723309 3.508049 2.528515 15 C 2.918771 2.397183 1.490008 2.539443 3.884313 16 H 3.973500 3.424104 2.228768 3.438088 4.956379 17 C 2.538991 1.490112 2.397135 2.919391 3.462865 18 H 3.437553 2.228864 3.424027 3.974237 4.316482 19 O 4.296915 3.597158 2.620630 3.858281 4.667106 20 O 3.858149 2.619329 3.598197 4.296197 4.054346 21 C 4.624203 3.488544 3.489949 4.624140 5.000398 22 H 4.811071 3.568732 3.570192 4.811421 5.387931 23 H 5.597714 4.473645 4.475029 5.597519 5.851741 6 7 8 9 10 6 H 0.000000 7 H 2.903161 0.000000 8 H 2.310590 1.761550 0.000000 9 C 3.585835 3.288390 4.050951 0.000000 10 H 3.813874 3.499378 4.534900 1.095461 0.000000 11 C 4.051450 2.697927 3.585850 1.538123 2.283596 12 H 4.536555 2.499369 3.812665 2.283792 2.610507 13 H 4.200970 2.529137 2.551895 3.578835 4.379042 14 H 2.552506 4.182185 4.202811 2.321104 2.566595 15 C 3.431885 3.462765 2.947990 2.922273 3.942730 16 H 4.394718 4.316820 3.659112 3.836677 4.901224 17 C 2.945654 3.883670 3.435054 2.543770 3.469287 18 H 3.656705 4.955776 4.398446 3.279538 4.159011 19 O 5.291537 4.052702 4.759603 2.376132 3.190457 20 O 4.758878 4.663627 5.292097 1.443191 2.032621 21 C 5.542211 4.998090 5.543441 2.358618 3.167224 22 H 5.586282 5.386420 5.588470 2.946803 3.899354 23 H 6.551304 5.849117 6.552218 3.159778 3.734406 11 12 13 14 15 11 C 0.000000 12 H 1.095408 0.000000 13 H 2.322016 2.566842 0.000000 14 H 3.578487 4.379153 4.822224 0.000000 15 C 2.544136 3.469284 2.181100 3.352224 0.000000 16 H 3.280008 4.158961 2.468511 4.302408 1.081491 17 C 2.921910 3.942430 3.352199 2.181116 1.343797 18 H 3.836002 4.900631 4.302362 2.468503 2.151715 19 O 1.443097 2.032589 2.880405 4.411042 2.942268 20 O 2.376152 3.190537 4.412338 2.878523 3.431137 21 C 2.358625 3.167258 4.011554 4.009562 3.262384 22 H 2.946880 3.899400 4.076029 4.073839 2.900624 23 H 3.159700 3.734366 4.888694 4.886658 4.341599 16 17 18 19 20 16 H 0.000000 17 C 2.151687 0.000000 18 H 2.574950 1.081476 0.000000 19 O 3.277904 3.430042 4.086601 0.000000 20 O 4.088329 2.941866 3.277082 2.316710 0.000000 21 C 3.579615 3.261364 3.577801 1.444859 1.444810 22 H 2.975402 2.899429 2.973156 2.083808 2.083822 23 H 4.578766 4.340620 4.576952 2.063149 2.063107 21 22 23 21 C 0.000000 22 H 1.098628 0.000000 23 H 1.098277 1.862915 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0008744 1.1201063 1.0242421 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6076235810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000234 0.000001 0.000163 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.879787246247E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.79D-06 Max=7.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.25D-09 Max=4.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003929932 -0.000258364 -0.000240744 2 6 -0.040339234 -0.011958713 -0.029853063 3 6 -0.040499583 0.011985414 -0.029927044 4 6 -0.003892517 0.000254340 -0.000226679 5 1 0.001738139 0.000029493 0.000047162 6 1 -0.001825642 0.000545015 0.002272328 7 1 0.001753855 -0.000029859 0.000043072 8 1 -0.001820405 -0.000545522 0.002286006 9 6 0.033647761 0.010373814 0.030991197 10 1 -0.000684799 -0.002585296 -0.000056970 11 6 0.033752905 -0.010394379 0.031047029 12 1 -0.000687672 0.002590134 -0.000059974 13 1 -0.001315230 0.000651399 -0.000844088 14 1 -0.001304304 -0.000648749 -0.000837302 15 6 -0.001638110 0.001495195 0.000533735 16 1 0.004139955 -0.000916544 0.000549859 17 6 -0.001621652 -0.001491493 0.000536001 18 1 0.004141201 0.000922050 0.000551861 19 8 0.006576200 0.002475771 -0.002273660 20 8 0.006551569 -0.002483899 -0.002285699 21 6 0.006490407 -0.000008636 -0.001825313 22 1 0.000193000 0.000000473 -0.000086744 23 1 0.000574090 -0.000001643 -0.000340970 ------------------------------------------------------------------- Cartesian Forces: Max 0.040499583 RMS 0.012055890 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 = 0.000005700 at pt 19 Maximum DWI gradient std dev = 0.001440081 at pt 36 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.83652 # 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 2.118148 0.771989 -0.577685 2 6 0 0.862427 1.307435 0.139704 3 6 0 0.863722 -1.307614 0.139483 4 6 0 2.117956 -0.770756 -0.579295 5 1 0 2.121623 1.153384 -1.616709 6 1 0 3.043045 1.157747 -0.115183 7 1 0 2.118901 -1.149893 -1.619194 8 1 0 3.043891 -1.157751 -0.119952 9 6 0 -0.429543 0.772546 -0.822765 10 1 0 -0.380198 1.293303 -1.787730 11 6 0 -0.429712 -0.772946 -0.822733 12 1 0 -0.380476 -1.294028 -1.787477 13 1 0 0.845944 -2.408319 0.171244 14 1 0 0.843785 2.408162 0.171919 15 6 0 0.625797 -0.671755 1.472368 16 1 0 0.349851 -1.292390 2.313188 17 6 0 0.624849 0.671009 1.472485 18 1 0 0.348006 1.291161 2.313349 19 8 0 -1.703310 -1.157685 -0.255642 20 8 0 -1.703279 1.157591 -0.256003 21 6 0 -2.347764 0.000081 0.318302 22 1 0 -2.193494 0.000208 1.406118 23 1 0 -3.393162 0.000048 -0.018814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542136 0.000000 3 C 2.532324 2.615049 0.000000 4 C 1.542746 2.532230 1.542064 0.000000 5 H 1.106818 2.166631 3.274605 2.185991 0.000000 6 H 1.103699 2.200561 3.300350 2.188678 1.761710 7 H 2.185949 3.272752 2.166401 1.106858 2.303280 8 H 2.188702 3.302021 2.200660 1.103684 2.903826 9 C 2.559452 1.697539 2.631639 2.988446 2.698857 10 H 2.824485 2.293320 3.467889 3.458530 2.511560 11 C 2.989726 2.631329 1.698440 2.559273 3.294003 12 H 3.460512 3.467916 2.293771 2.824124 3.504209 13 H 3.506245 3.715924 1.101307 2.205207 4.184479 14 H 2.205214 1.101357 3.715972 3.506188 2.531112 15 C 2.917914 2.397745 1.495831 2.538831 3.887291 16 H 3.968082 3.427223 2.233672 3.429979 4.956317 17 C 2.538372 1.495923 2.397688 2.918537 3.466430 18 H 3.429434 2.233748 3.427140 3.968831 4.313938 19 O 4.293121 3.579961 2.601586 3.854418 4.671579 20 O 3.854280 2.600363 3.580941 4.292421 4.059731 21 C 4.619849 3.470792 3.472129 4.619797 5.004977 22 H 4.808469 3.556867 3.558277 4.808831 5.393286 23 H 5.593100 4.454708 4.456018 5.592915 5.856304 6 7 8 9 10 6 H 0.000000 7 H 2.905390 0.000000 8 H 2.315502 1.761646 0.000000 9 C 3.564817 3.290082 4.035436 0.000000 10 H 3.812399 3.499015 4.529188 1.097624 0.000000 11 C 4.035869 2.696640 3.564814 1.545492 2.281021 12 H 4.530813 2.509178 3.811234 2.281186 2.587332 13 H 4.198347 2.531744 2.545524 3.568309 4.363830 14 H 2.546117 4.182555 4.200166 2.299130 2.565399 15 C 3.422058 3.466372 2.935789 2.909878 3.937223 16 H 4.376465 4.314333 3.632650 3.834791 4.902684 17 C 2.933475 3.886690 3.425199 2.527890 3.467906 18 H 3.630262 4.955776 4.380174 3.272424 4.165230 19 O 5.282881 4.058156 4.749140 2.381156 3.178877 20 O 4.748413 4.668172 5.283460 1.446334 2.028583 21 C 5.530725 5.002742 5.531960 2.361844 3.158973 22 H 5.574549 5.391845 5.576734 2.945497 3.893687 23 H 6.540207 5.853752 6.541130 3.166406 3.725523 11 12 13 14 15 11 C 0.000000 12 H 1.097580 0.000000 13 H 2.299942 2.565607 0.000000 14 H 3.567994 4.363973 4.816482 0.000000 15 C 2.528207 3.467910 2.181065 3.350310 0.000000 16 H 3.272849 4.165193 2.465629 4.303846 1.080884 17 C 2.909490 3.936928 3.350280 2.181079 1.342765 18 H 3.834110 4.902108 4.303802 2.465607 2.153475 19 O 1.446260 2.028546 2.871412 4.402927 2.940559 20 O 2.381204 3.178940 4.404179 2.869596 3.429048 21 C 2.361875 3.158995 4.002722 4.000784 3.259647 22 H 2.945585 3.893730 4.069902 4.067746 2.899022 23 H 3.166361 3.725464 4.879177 4.877203 4.339006 16 17 18 19 20 16 H 0.000000 17 C 2.153449 0.000000 18 H 2.583552 1.080871 0.000000 19 O 3.291277 3.427954 4.099324 0.000000 20 O 4.101036 2.940173 3.290469 2.315276 0.000000 21 C 3.595439 3.258636 3.593644 1.444006 1.443959 22 H 2.993692 2.897833 2.991463 2.083853 2.083865 23 H 4.595517 4.338038 4.593723 2.062046 2.062005 21 22 23 21 C 0.000000 22 H 1.098700 0.000000 23 H 1.098410 1.862695 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0071195 1.1252033 1.0279928 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0154317595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000272 0.000001 0.000197 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.952886665484E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.75D-05 Max=5.42D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.88D-06 Max=6.89D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.94D-09 Max=3.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004672691 -0.000245371 -0.000060567 2 6 -0.035778784 -0.010124907 -0.025484666 3 6 -0.035951250 0.010162833 -0.025572938 4 6 -0.004640636 0.000240209 -0.000046139 5 1 0.001662689 0.000091716 0.000119908 6 1 -0.001869419 0.000470846 0.002285660 7 1 0.001678874 -0.000092626 0.000116272 8 1 -0.001865898 -0.000472053 0.002300759 9 6 0.028655610 0.007965045 0.026935490 10 1 -0.000312671 -0.002322913 0.000103441 11 6 0.028766573 -0.007990532 0.027000008 12 1 -0.000314318 0.002326584 0.000102230 13 1 -0.001369262 0.000561532 -0.000860896 14 1 -0.001358314 -0.000558440 -0.000854182 15 6 -0.001115679 0.001022009 -0.000331723 16 1 0.003975506 -0.000827684 0.000403116 17 6 -0.001096422 -0.001016539 -0.000323435 18 1 0.003976542 0.000832499 0.000405782 19 8 0.007133598 0.002285143 -0.002028215 20 8 0.007106326 -0.002296030 -0.002042700 21 6 0.006581474 -0.000009938 -0.001740874 22 1 0.000219848 0.000000545 -0.000086309 23 1 0.000588306 -0.000001928 -0.000340022 ------------------------------------------------------------------- Cartesian Forces: Max 0.035951250 RMS 0.010495909 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 = 0.000006138 at pt 19 Maximum DWI gradient std dev = 0.001655033 at pt 36 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.09438 # 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 2.115804 0.771881 -0.577645 2 6 0 0.846952 1.303207 0.128916 3 6 0 0.848164 -1.303367 0.128651 4 6 0 2.115626 -0.770651 -0.579249 5 1 0 2.130530 1.154091 -1.615907 6 1 0 3.032809 1.160120 -0.102539 7 1 0 2.127899 -1.150607 -1.618411 8 1 0 3.033670 -1.160134 -0.107220 9 6 0 -0.417460 0.775700 -0.811271 10 1 0 -0.381075 1.281372 -1.787193 11 6 0 -0.417577 -0.776112 -0.811208 12 1 0 -0.381358 -1.282081 -1.786944 13 1 0 0.838292 -2.405563 0.166522 14 1 0 0.836195 2.405425 0.167234 15 6 0 0.625422 -0.671348 1.472030 16 1 0 0.371237 -1.296850 2.315323 17 6 0 0.624484 0.670605 1.472153 18 1 0 0.369396 1.295645 2.315501 19 8 0 -1.700745 -1.156934 -0.256300 20 8 0 -1.700725 1.156836 -0.256667 21 6 0 -2.344694 0.000076 0.317519 22 1 0 -2.192185 0.000211 1.405650 23 1 0 -3.389878 0.000037 -0.020682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546455 0.000000 3 C 2.532276 2.606575 0.000000 4 C 1.542533 2.532177 1.546405 0.000000 5 H 1.106476 2.171224 3.275217 2.186210 0.000000 6 H 1.103337 2.202729 3.300741 2.190058 1.761938 7 H 2.186161 3.273405 2.171009 1.106515 2.304701 8 H 2.190082 3.302355 2.202859 1.103319 2.906447 9 C 2.544018 1.661611 2.609172 2.976837 2.698680 10 H 2.820814 2.275961 3.444178 3.450137 2.520654 11 C 2.978062 2.608914 1.662358 2.543807 3.296373 12 H 3.452099 3.444267 2.276331 2.820464 3.503394 13 H 3.504565 3.708971 1.102891 2.204698 4.185460 14 H 2.204702 1.102936 3.709012 3.504517 2.533916 15 C 2.916388 2.398312 1.501243 2.537384 3.890107 16 H 3.961367 3.430303 2.238087 3.420281 4.955481 17 C 2.536920 1.501320 2.398249 2.917014 3.469588 18 H 3.419732 2.238141 3.430218 3.962130 4.310174 19 O 4.288315 3.562506 2.581970 3.849442 4.676327 20 O 3.849301 2.580844 3.563412 4.287633 4.065225 21 C 4.614439 3.452582 3.453835 4.614398 5.009742 22 H 4.804967 3.544602 3.545951 4.805340 5.398806 23 H 5.587351 4.435240 4.436458 5.587176 5.861014 6 7 8 9 10 6 H 0.000000 7 H 2.907953 0.000000 8 H 2.320259 1.761877 0.000000 9 C 3.543224 3.292565 4.019134 0.000000 10 H 3.808853 3.498280 4.521476 1.099751 0.000000 11 C 4.019499 2.696530 3.543188 1.551811 2.277525 12 H 4.523063 2.518345 3.807724 2.277653 2.563453 13 H 4.195521 2.534559 2.538841 3.557166 4.347109 14 H 2.539424 4.183586 4.197312 2.277087 2.562230 15 C 3.410140 3.469575 2.921062 2.897415 3.930482 16 H 4.355080 4.310627 3.602216 3.833157 4.903451 17 C 2.918785 3.889557 3.413239 2.512114 3.465186 18 H 3.599868 4.955012 4.358759 3.265913 4.170792 19 O 5.272468 4.063730 4.736763 2.385348 3.167096 20 O 4.736044 4.673008 5.273062 1.449006 2.024721 21 C 5.517218 5.007593 5.518450 2.364316 3.150767 22 H 5.560628 5.397449 5.562800 2.943768 3.887896 23 H 6.527128 5.858548 6.528051 3.172058 3.716891 11 12 13 14 15 11 C 0.000000 12 H 1.099717 0.000000 13 H 2.277779 2.562380 0.000000 14 H 3.556890 4.347292 4.810989 0.000000 15 C 2.512369 3.465186 2.181093 3.348649 0.000000 16 H 3.266280 4.170756 2.462667 4.305498 1.080280 17 C 2.897001 3.930192 3.348611 2.181108 1.341954 18 H 3.832468 4.902893 4.305452 2.462634 2.155471 19 O 1.448954 2.024676 2.860868 4.393842 2.938363 20 O 2.385429 3.167142 4.395041 2.859131 3.426604 21 C 2.364375 3.150774 3.992656 3.990783 3.256577 22 H 2.943869 3.887933 4.062879 4.060765 2.897294 23 H 3.172051 3.716813 4.868201 4.866302 4.336079 16 17 18 19 20 16 H 0.000000 17 C 2.155447 0.000000 18 H 2.592495 1.080269 0.000000 19 O 3.305440 3.425513 4.112760 0.000000 20 O 4.114454 2.937998 3.304651 2.313770 0.000000 21 C 3.612411 3.255581 3.610640 1.443125 1.443080 22 H 3.013471 2.896114 3.011259 2.083885 2.083893 23 H 4.613547 4.335126 4.611778 2.060890 2.060852 21 22 23 21 C 0.000000 22 H 1.098766 0.000000 23 H 1.098540 1.862495 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0135736 1.1307263 1.0320448 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4621147504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000318 0.000000 0.000234 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101536531944 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.66D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.42D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.71D-09 Max=4.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005242646 -0.000197109 0.000225169 2 6 -0.029900758 -0.007749456 -0.020300732 3 6 -0.030073150 0.007795287 -0.020395659 4 6 -0.005217233 0.000190955 0.000240260 5 1 0.001522579 0.000149992 0.000198420 6 1 -0.001838133 0.000363487 0.002211717 7 1 0.001538833 -0.000151622 0.000195637 8 1 -0.001836760 -0.000365252 0.002228071 9 6 0.022585687 0.005453713 0.021777715 10 1 -0.000027899 -0.002004377 0.000164946 11 6 0.022691350 -0.005479928 0.021843412 12 1 -0.000028543 0.002006720 0.000165146 13 1 -0.001360995 0.000429088 -0.000822470 14 1 -0.001350236 -0.000425741 -0.000815921 15 6 -0.000512178 0.000643251 -0.000992986 16 1 0.003707895 -0.000703583 0.000262745 17 6 -0.000489478 -0.000635950 -0.000978078 18 1 0.003708985 0.000707471 0.000266249 19 8 0.007410147 0.001984748 -0.001724162 20 8 0.007380468 -0.001998769 -0.001741551 21 6 0.006497905 -0.000011308 -0.001597308 22 1 0.000247573 0.000000594 -0.000083352 23 1 0.000586586 -0.000002211 -0.000327267 ------------------------------------------------------------------- Cartesian Forces: Max 0.030073150 RMS 0.008575440 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 = 0.000006559 at pt 19 Maximum DWI gradient std dev = 0.002173696 at pt 36 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 3.35219 # 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 2.112589 0.771786 -0.577384 2 6 0 0.831339 1.299443 0.118632 3 6 0 0.832454 -1.299575 0.118312 4 6 0 2.112424 -0.770560 -0.578979 5 1 0 2.140465 1.155369 -1.614376 6 1 0 3.020579 1.162236 -0.087532 7 1 0 2.137946 -1.151900 -1.616898 8 1 0 3.021445 -1.162264 -0.092094 9 6 0 -0.406138 0.778181 -0.800201 10 1 0 -0.380536 1.268847 -1.786416 11 6 0 -0.406197 -0.778607 -0.800101 12 1 0 -0.380821 -1.269545 -1.786164 13 1 0 0.829003 -2.403156 0.161087 14 1 0 0.826979 2.403042 0.161843 15 6 0 0.625344 -0.671036 1.471282 16 1 0 0.395753 -1.301498 2.317183 17 6 0 0.624421 0.670298 1.471415 18 1 0 0.393921 1.300316 2.317389 19 8 0 -1.697488 -1.156156 -0.256977 20 8 0 -1.697481 1.156051 -0.257352 21 6 0 -2.340955 0.000069 0.316645 22 1 0 -2.190340 0.000215 1.405096 23 1 0 -3.385844 0.000020 -0.022877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550633 0.000000 3 C 2.532445 2.599018 0.000000 4 C 1.542347 2.532341 1.550611 0.000000 5 H 1.106013 2.176668 3.277171 2.186787 0.000000 6 H 1.103110 2.203202 3.300118 2.191339 1.762357 7 H 2.186732 3.275418 2.176481 1.106050 2.307271 8 H 2.191363 3.301661 2.203362 1.103090 2.909449 9 C 2.528572 1.627059 2.587440 2.964910 2.700062 10 H 2.815049 2.258049 3.419960 3.439758 2.529410 11 C 2.966076 2.587250 1.627620 2.528322 3.299817 12 H 3.441697 3.420129 2.258311 2.814703 3.502371 13 H 3.503312 3.702844 1.104415 2.204594 4.187517 14 H 2.204596 1.104453 3.702876 3.503274 2.537102 15 C 2.913875 2.398934 1.506149 2.534735 3.892638 16 H 3.952791 3.433403 2.241817 3.408314 4.953521 17 C 2.534270 1.506208 2.398868 2.914505 3.472145 18 H 3.407767 2.241845 3.433320 3.953571 4.304672 19 O 4.282092 3.544858 2.561643 3.842889 4.681406 20 O 3.842749 2.560636 3.545672 4.281430 4.070791 21 C 4.607483 3.433808 3.434958 4.607450 5.014647 22 H 4.800078 3.531788 3.533065 4.800460 5.404393 23 H 5.579953 4.415106 4.416211 5.579784 5.865815 6 7 8 9 10 6 H 0.000000 7 H 2.910881 0.000000 8 H 2.324505 1.762301 0.000000 9 C 3.521049 3.296144 4.001883 0.000000 10 H 3.803309 3.497356 4.511596 1.101830 0.000000 11 C 4.002178 2.697993 3.520965 1.556788 2.272784 12 H 4.513141 2.527188 3.802209 2.272871 2.538392 13 H 4.192474 2.537756 2.531939 3.545498 4.328899 14 H 2.532522 4.185709 4.194230 2.255278 2.557382 15 C 3.395282 3.472182 2.902886 2.885104 3.922696 16 H 4.329244 4.305183 3.566266 3.832255 4.903960 17 C 2.900671 3.892151 3.398318 2.496784 3.461454 18 H 3.563993 4.953140 4.332873 3.260689 4.176361 19 O 5.259640 4.069392 4.721816 2.388375 3.155026 20 O 4.721120 4.678194 5.260243 1.450875 2.021164 21 C 5.500913 5.012602 5.502129 2.365655 3.142597 22 H 5.543637 5.403135 5.545776 2.941419 3.882083 23 H 6.511312 5.863452 6.512223 3.176227 3.708352 11 12 13 14 15 11 C 0.000000 12 H 1.101809 0.000000 13 H 2.255829 2.557447 0.000000 14 H 3.545272 4.329135 4.806198 0.000000 15 C 2.496965 3.461436 2.181359 3.347423 0.000000 16 H 3.260981 4.176307 2.459696 4.307558 1.079695 17 C 2.884664 3.922413 3.347377 2.181378 1.341334 18 H 3.831561 4.903423 4.307510 2.459659 2.157703 19 O 1.450847 2.021108 2.848323 4.383632 2.935604 20 O 2.388491 3.155055 4.384765 2.846684 3.423732 21 C 2.365745 3.142587 3.980995 3.979203 3.253076 22 H 2.941534 3.882112 4.054650 4.052587 2.895347 23 H 3.176261 3.708253 4.855310 4.853505 4.332720 16 17 18 19 20 16 H 0.000000 17 C 2.157682 0.000000 18 H 2.601814 1.079687 0.000000 19 O 3.321006 3.422650 4.127421 0.000000 20 O 4.129092 2.935272 3.320251 2.312207 0.000000 21 C 3.631225 3.252100 3.629486 1.442203 1.442161 22 H 3.035496 2.894181 3.033306 2.083887 2.083891 23 H 4.633606 4.331790 4.631872 2.059635 2.059601 21 22 23 21 C 0.000000 22 H 1.098822 0.000000 23 H 1.098666 1.862348 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0201192 1.1368161 1.0364995 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9531857625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000378 0.000000 0.000282 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106507826448 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.68D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.33D-08 Max=2.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.56D-09 Max=4.72D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005540072 -0.000102118 0.000646970 2 6 -0.022769602 -0.004891901 -0.014399637 3 6 -0.022923473 0.004939328 -0.014489199 4 6 -0.005522091 0.000095009 0.000663446 5 1 0.001301949 0.000195922 0.000279389 6 1 -0.001702287 0.000218891 0.002018009 7 1 0.001317605 -0.000198453 0.000277987 8 1 -0.001703353 -0.000220871 0.002035102 9 6 0.015587069 0.002945047 0.015511678 10 1 0.000152462 -0.001616521 0.000130203 11 6 0.015671586 -0.002965266 0.015566800 12 1 0.000152323 0.001617678 0.000131088 13 1 -0.001273293 0.000258300 -0.000717977 14 1 -0.001263163 -0.000255079 -0.000711851 15 6 0.000203190 0.000330169 -0.001388762 16 1 0.003303695 -0.000531759 0.000135652 17 6 0.000229623 -0.000321072 -0.001367427 18 1 0.003305222 0.000534512 0.000140034 19 8 0.007255510 0.001538777 -0.001350352 20 8 0.007224306 -0.001556184 -0.001371021 21 6 0.006157214 -0.000012547 -0.001368949 22 1 0.000275512 0.000000582 -0.000076225 23 1 0.000560067 -0.000002443 -0.000294959 ------------------------------------------------------------------- Cartesian Forces: Max 0.022923473 RMS 0.006333917 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 = 0.000006691 at pt 19 Maximum DWI gradient std dev = 0.003326420 at pt 73 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.60988 # 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 2.107970 0.771752 -0.576585 2 6 0 0.815677 1.296646 0.109230 3 6 0 0.816678 -1.296740 0.108842 4 6 0 2.107816 -0.770532 -0.578164 5 1 0 2.151763 1.157536 -1.611545 6 1 0 3.005561 1.163638 -0.069037 7 1 0 2.149391 -1.154099 -1.614076 8 1 0 3.006411 -1.163686 -0.073428 9 6 0 -0.396229 0.779700 -0.790235 10 1 0 -0.378600 1.255500 -1.786085 11 6 0 -0.396232 -0.780138 -0.790098 12 1 0 -0.378888 -1.256190 -1.785826 13 1 0 0.817284 -2.401561 0.154861 14 1 0 0.815354 2.401476 0.155674 15 6 0 0.625903 -0.670824 1.470026 16 1 0 0.425319 -1.306222 2.318946 17 6 0 0.625003 0.670094 1.470178 18 1 0 0.423506 1.305060 2.319199 19 8 0 -1.693193 -1.155402 -0.257670 20 8 0 -1.693206 1.155284 -0.258059 21 6 0 -2.336127 0.000058 0.315658 22 1 0 -2.187459 0.000221 1.404423 23 1 0 -3.380613 -0.000005 -0.025488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554310 0.000000 3 C 2.532964 2.593386 0.000000 4 C 1.542285 2.532856 1.554320 0.000000 5 H 1.105391 2.183013 3.281106 2.187979 0.000000 6 H 1.103109 2.201151 3.297925 2.192298 1.763049 7 H 2.187922 3.279440 2.182869 1.105425 2.311637 8 H 2.192324 3.299381 2.201331 1.103087 2.912782 9 C 2.513309 1.595301 2.567310 2.952699 2.703622 10 H 2.807122 2.240583 3.396081 3.427265 2.538267 11 C 2.953807 2.567205 1.595656 2.513019 3.304789 12 H 3.429180 3.396350 2.240712 2.806779 3.501520 13 H 3.502970 3.698488 1.105779 2.205233 4.191443 14 H 2.205234 1.105806 3.698512 3.502943 2.540952 15 C 2.909667 2.399732 1.510294 2.530037 3.894512 16 H 3.941243 3.436589 2.244508 3.392788 4.949695 17 C 2.529578 1.510332 2.399669 2.910300 3.473559 18 H 3.392256 2.244511 3.436514 3.942042 4.296439 19 O 4.273696 3.527263 2.540425 3.833864 4.686827 20 O 3.833732 2.539563 3.527968 4.273056 4.076238 21 C 4.598000 3.414325 3.415352 4.597973 5.019464 22 H 4.792741 3.518106 3.519300 4.793130 5.409648 23 H 5.569907 4.394121 4.395090 5.569741 5.870491 6 7 8 9 10 6 H 0.000000 7 H 2.914116 0.000000 8 H 2.327328 1.763000 0.000000 9 C 3.498530 3.301283 3.983531 0.000000 10 H 3.795951 3.496640 4.499328 1.103818 0.000000 11 C 3.983765 2.701663 3.498386 1.559837 2.266301 12 H 4.500825 2.536162 3.794880 2.266351 2.511690 13 H 4.189192 2.541615 2.525218 3.533587 4.309466 14 H 2.525816 4.189723 4.190894 2.234465 2.551316 15 C 3.375905 3.473651 2.879580 2.873595 3.914333 16 H 4.296547 4.297003 3.522188 3.833148 4.905098 17 C 2.877468 3.894106 3.378842 2.482821 3.457336 18 H 3.520040 4.949424 4.300090 3.258305 4.183203 19 O 5.243264 4.074959 4.703222 2.389636 3.142715 20 O 4.702575 4.683758 5.243864 1.451353 2.018191 21 C 5.480469 5.017551 5.481642 2.365173 3.134544 22 H 5.521964 5.408517 5.524039 2.938132 3.876472 23 H 6.491470 5.868261 6.492344 3.177944 3.699740 11 12 13 14 15 11 C 0.000000 12 H 1.103812 0.000000 13 H 2.234855 2.551268 0.000000 14 H 3.533424 4.309774 4.803037 0.000000 15 C 2.482915 3.457287 2.182140 3.347004 0.000000 16 H 3.258507 4.183110 2.456964 4.310325 1.079181 17 C 2.873142 3.914069 3.346953 2.182164 1.340918 18 H 3.832460 4.904597 4.310274 2.456932 2.160134 19 O 1.451349 2.018123 2.832947 4.372075 2.932227 20 O 2.389784 3.142724 4.373123 2.831438 3.420412 21 C 2.365289 3.134514 3.967067 3.965379 3.249041 22 H 2.938261 3.876492 4.044557 4.042560 2.893028 23 H 3.178013 3.699614 4.839662 4.837982 4.328826 16 17 18 19 20 16 H 0.000000 17 C 2.160117 0.000000 18 H 2.611283 1.079176 0.000000 19 O 3.339130 3.419346 4.144218 0.000000 20 O 4.145855 2.931946 3.338437 2.310686 0.000000 21 C 3.653097 3.248101 3.651408 1.441234 1.441196 22 H 3.061006 2.891885 3.058850 2.083822 2.083819 23 H 4.657005 4.327934 4.655327 2.058212 2.058185 21 22 23 21 C 0.000000 22 H 1.098868 0.000000 23 H 1.098787 1.862326 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0264211 1.1437092 1.0415183 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4937302768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000463 0.000000 0.000355 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110042529757 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.31D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=2.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.03D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.74D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.86D-08 Max=2.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.10D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005376988 0.000049244 0.001231513 2 6 -0.014798063 -0.001818575 -0.008189018 3 6 -0.014910511 0.001858216 -0.008258107 4 6 -0.005365982 -0.000057581 0.001250933 5 1 0.000977811 0.000211664 0.000354329 6 1 -0.001418188 0.000040221 0.001652107 7 1 0.000991775 -0.000215228 0.000355029 8 1 -0.001421594 -0.000041677 0.001668690 9 6 0.008234375 0.000750723 0.008401992 10 1 0.000209579 -0.001136555 0.000015876 11 6 0.008280385 -0.000756440 0.008431929 12 1 0.000209155 0.001137265 0.000016331 13 1 -0.001082037 0.000068491 -0.000534706 14 1 -0.001073341 -0.000065973 -0.000529503 15 6 0.001052006 0.000066452 -0.001416604 16 1 0.002707368 -0.000295006 0.000025990 17 6 0.001081626 -0.000056016 -0.001390748 18 1 0.002709871 0.000296526 0.000030923 19 8 0.006409597 0.000902990 -0.000895926 20 8 0.006378831 -0.000923567 -0.000919865 21 6 0.005411567 -0.000013123 -0.001011588 22 1 0.000300478 0.000000448 -0.000061809 23 1 0.000492281 -0.000002500 -0.000227767 ------------------------------------------------------------------- Cartesian Forces: Max 0.014910511 RMS 0.003951842 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 = 0.000005912 at pt 28 Maximum DWI gradient std dev = 0.006046272 at pt 73 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 = 0.25722 NET REACTION COORDINATE UP TO THIS POINT = 3.86711 # 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 2.100962 0.771923 -0.574311 2 6 0 0.800434 1.295967 0.101716 3 6 0 0.801314 -1.296016 0.101250 4 6 0 2.100818 -0.770715 -0.575858 5 1 0 2.164268 1.161028 -1.606148 6 1 0 2.987129 1.163121 -0.045805 7 1 0 2.162101 -1.157662 -1.608660 8 1 0 2.987931 -1.163190 -0.049934 9 6 0 -0.389278 0.779838 -0.783520 10 1 0 -0.375607 1.242014 -1.787695 11 6 0 -0.389245 -0.780271 -0.783363 12 1 0 -0.375911 -1.242684 -1.787443 13 1 0 0.801900 -2.401783 0.148183 14 1 0 0.800094 2.401732 0.149070 15 6 0 0.628121 -0.670752 1.468176 16 1 0 0.462635 -1.310245 2.321168 17 6 0 0.627264 0.670037 1.468365 18 1 0 0.460875 1.309099 2.321501 19 8 0 -1.687432 -1.154913 -0.258321 20 8 0 -1.687476 1.154773 -0.258736 21 6 0 -2.329495 0.000040 0.314638 22 1 0 -2.182287 0.000225 1.403633 23 1 0 -3.373524 -0.000044 -0.028227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556601 0.000000 3 C 2.534135 2.591983 0.000000 4 C 1.542639 2.534025 1.556640 0.000000 5 H 1.104580 2.189761 3.287844 2.190241 0.000000 6 H 1.103470 2.195688 3.293443 2.192311 1.764022 7 H 2.190187 3.286308 2.189675 1.104610 2.318693 8 H 2.192338 3.294782 2.195858 1.103450 2.915855 9 C 2.499025 1.570174 2.551371 2.940734 2.709727 10 H 2.797621 2.226176 3.375627 3.413548 2.547643 11 C 2.941792 2.551365 1.570339 2.498713 3.311502 12 H 3.415440 3.376012 2.226177 2.797299 3.501887 13 H 3.504564 3.698042 1.106762 2.207217 4.198493 14 H 2.207218 1.106778 3.698057 3.504543 2.545802 15 C 2.902124 2.401018 1.513089 2.521290 3.894436 16 H 3.924709 3.439828 2.245650 3.371572 4.942323 17 C 2.520851 1.513111 2.400971 2.902753 3.472187 18 H 3.371078 2.245644 3.439773 3.925523 4.283678 19 O 4.261981 3.510829 2.518543 3.820901 4.692102 20 O 3.820788 2.517848 3.511415 4.261367 4.080624 21 C 4.584210 3.394291 3.395182 4.584182 5.023068 22 H 4.780586 3.502935 3.504043 4.780975 5.412835 23 H 5.555550 4.372466 4.373281 5.555381 5.874101 6 7 8 9 10 6 H 0.000000 7 H 2.917057 0.000000 8 H 2.326315 1.763988 0.000000 9 C 3.477247 3.308216 3.964725 0.000000 10 H 3.787928 3.497208 4.485333 1.105514 0.000000 11 C 3.964929 2.707934 3.477048 1.560108 2.257987 12 H 4.486785 2.545721 3.786910 2.258016 2.484698 13 H 4.185857 2.546464 2.520336 3.522738 4.290851 14 H 2.520962 4.196899 4.187469 2.216951 2.545246 15 C 3.349648 3.472333 2.848834 2.865213 3.907281 16 H 4.253606 4.284276 3.467112 3.838397 4.909118 17 C 2.846894 3.894135 3.352417 2.473136 3.454683 18 H 3.465170 4.942190 4.256985 3.262519 4.194007 19 O 5.222065 4.079501 4.680012 2.388368 3.131315 20 O 4.679459 4.689232 5.222641 1.449584 2.016513 21 C 5.454279 5.021333 5.455367 2.361880 3.127296 22 H 5.493273 5.411868 5.495229 2.933653 3.871784 23 H 6.466155 5.872052 6.466954 3.175596 3.691333 11 12 13 14 15 11 C 0.000000 12 H 1.105522 0.000000 13 H 2.217184 2.545073 0.000000 14 H 3.522655 4.291251 4.803515 0.000000 15 C 2.473147 3.454597 2.183815 3.348099 0.000000 16 H 3.262620 4.193854 2.455284 4.314007 1.078857 17 C 2.864780 3.907064 3.348052 2.183845 1.340789 18 H 3.837754 4.908689 4.313960 2.455274 2.162393 19 O 1.449592 2.016434 2.813664 4.359298 2.928650 20 O 2.388521 3.131286 4.360237 2.812333 3.417127 21 C 2.362003 3.127235 3.949948 3.948400 3.244704 22 H 2.933791 3.871794 4.031274 4.029362 2.890116 23 H 3.175674 3.691163 4.820128 4.818615 4.324609 16 17 18 19 20 16 H 0.000000 17 C 2.162381 0.000000 18 H 2.619344 1.078854 0.000000 19 O 3.361649 3.416095 4.164380 0.000000 20 O 4.165957 2.928459 3.361079 2.309687 0.000000 21 C 3.679538 3.243825 3.677948 1.440293 1.440262 22 H 3.091086 2.889016 3.089002 2.083583 2.083577 23 H 4.685340 4.323783 4.683769 2.056592 2.056574 21 22 23 21 C 0.000000 22 H 1.098900 0.000000 23 H 1.098888 1.862598 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0312961 1.1515943 1.0471936 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0624138749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000578 -0.000001 0.000475 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112169243622 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.33D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.72D-09 Max=3.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004401957 0.000222476 0.001875474 2 6 -0.007438941 0.000596741 -0.002933136 3 6 -0.007496260 -0.000573598 -0.002972336 4 6 -0.004394572 -0.000232718 0.001900094 5 1 0.000546571 0.000160067 0.000392663 6 1 -0.000953352 -0.000121358 0.001070472 7 1 0.000557346 -0.000164432 0.000396297 8 1 -0.000958107 0.000121675 0.001084059 9 6 0.002239491 -0.000407652 0.001732792 10 1 0.000135198 -0.000566293 -0.000118494 11 6 0.002243861 0.000420777 0.001730087 12 1 0.000133773 0.000568135 -0.000119563 13 1 -0.000770414 -0.000075711 -0.000279942 14 1 -0.000764233 0.000077071 -0.000276339 15 6 0.001907946 -0.000127788 -0.000954430 16 1 0.001868532 -0.000004072 -0.000072767 17 6 0.001938269 0.000137810 -0.000929462 18 1 0.001872552 0.000004474 -0.000068463 19 8 0.004513855 0.000120676 -0.000408205 20 8 0.004486663 -0.000142466 -0.000433739 21 6 0.004065058 -0.000011834 -0.000478940 22 1 0.000310077 0.000000157 -0.000035307 23 1 0.000358645 -0.000002136 -0.000100815 ------------------------------------------------------------------- Cartesian Forces: Max 0.007496260 RMS 0.001990077 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 = 0.000003548 at pt 33 Maximum DWI gradient std dev = 0.012505037 at pt 49 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 = 0.25526 NET REACTION COORDINATE UP TO THIS POINT = 4.12237 # 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 2.091533 0.772513 -0.568793 2 6 0 0.787075 1.298468 0.097605 3 6 0 0.787852 -1.298475 0.097063 4 6 0 2.091408 -0.771331 -0.570265 5 1 0 2.174690 1.164916 -1.597065 6 1 0 2.968323 1.159663 -0.020844 7 1 0 2.172802 -1.161705 -1.599476 8 1 0 2.969051 -1.159712 -0.024588 9 6 0 -0.387193 0.779063 -0.784345 10 1 0 -0.373513 1.233066 -1.793171 11 6 0 -0.387168 -0.779447 -0.784220 12 1 0 -0.373870 -1.233643 -1.792978 13 1 0 0.783421 -2.404625 0.143170 14 1 0 0.781766 2.404604 0.144144 15 6 0 0.633941 -0.670841 1.466242 16 1 0 0.505256 -1.311431 2.324590 17 6 0 0.633162 0.670147 1.466486 18 1 0 0.503638 1.310294 2.325038 19 8 0 -1.681107 -1.155280 -0.258849 20 8 0 -1.681201 1.155100 -0.259313 21 6 0 -2.321055 0.000013 0.314265 22 1 0 -2.172639 0.000226 1.403138 23 1 0 -3.365187 -0.000099 -0.028442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556382 0.000000 3 C 2.536127 2.596944 0.000000 4 C 1.543845 2.536021 1.556427 0.000000 5 H 1.103738 2.194361 3.295707 2.193241 0.000000 6 H 1.104036 2.188867 3.287978 2.190795 1.764753 7 H 2.193197 3.294355 2.194319 1.103763 2.326623 8 H 2.190820 3.289163 2.188991 1.104020 2.916777 9 C 2.488089 1.557731 2.544362 2.931385 2.715261 10 H 2.790637 2.219522 3.366074 3.404253 2.556646 11 C 2.932396 2.544444 1.557794 2.487807 3.317285 12 H 3.406098 3.366554 2.219472 2.790404 3.505229 13 H 3.508883 3.703375 1.107119 2.210762 4.207811 14 H 2.210766 1.107127 3.703384 3.508861 2.551249 15 C 2.889501 2.403080 1.514023 2.506326 3.889442 16 H 3.902661 3.442449 2.245419 3.344813 4.929369 17 C 2.505931 1.514038 2.403065 2.890103 3.465033 18 H 3.344379 2.245424 3.442430 3.903454 4.265728 19 O 4.247972 3.498552 2.498587 3.804769 4.694817 20 O 3.804690 2.498066 3.499037 4.247400 4.081369 21 C 4.565904 3.375411 3.376174 4.565873 5.022141 22 H 4.761103 3.485650 3.486684 4.761483 5.408973 23 H 5.537572 4.352407 4.353076 5.537401 5.874358 6 7 8 9 10 6 H 0.000000 7 H 2.917822 0.000000 8 H 2.319378 1.764735 0.000000 9 C 3.462265 3.314301 3.949741 0.000000 10 H 3.783437 3.500880 4.475042 1.106361 0.000000 11 C 3.949964 2.713708 3.462058 1.558510 2.251306 12 H 4.476453 2.555026 3.782564 2.251334 2.466709 13 H 4.183880 2.551871 2.520898 3.516602 4.280269 14 H 2.521533 4.206394 4.185335 2.207021 2.541724 15 C 3.318360 3.465208 2.813238 2.865324 3.906865 16 H 4.204054 4.266313 3.407629 3.851248 4.919619 17 C 2.811540 3.889254 3.320853 2.473708 3.457693 18 H 3.405954 4.929371 4.207128 3.277812 4.211295 19 O 5.199309 4.080434 4.656057 2.385800 3.125403 20 O 4.655638 4.692224 5.199836 1.446209 2.017139 21 C 5.425367 5.020632 5.426325 2.356626 3.123240 22 H 5.459076 5.408200 5.460845 2.929076 3.869514 23 H 6.438825 5.872547 6.439510 3.169690 3.685795 11 12 13 14 15 11 C 0.000000 12 H 1.106374 0.000000 13 H 2.207155 2.541493 0.000000 14 H 3.516596 4.280745 4.809230 0.000000 15 C 2.473669 3.457592 2.186064 3.350844 0.000000 16 H 3.277824 4.211090 2.455819 4.317374 1.078738 17 C 2.864974 3.906742 3.350816 2.186096 1.340988 18 H 3.850719 4.919318 4.317343 2.455844 2.163193 19 O 1.446217 2.017067 2.792200 4.347519 2.927468 20 O 2.385901 3.125274 4.348333 2.791101 3.416355 21 C 2.356724 3.123125 3.930564 3.929185 3.241774 22 H 2.929220 3.869516 4.013617 4.011809 2.886383 23 H 3.169729 3.685539 4.798140 4.796833 4.321690 16 17 18 19 20 16 H 0.000000 17 C 2.163181 0.000000 18 H 2.621725 1.078737 0.000000 19 O 3.388027 3.415378 4.186721 0.000000 20 O 4.188189 2.927428 3.387694 2.310380 0.000000 21 C 3.708009 3.241001 3.706606 1.439686 1.439663 22 H 3.121000 2.885364 3.119076 2.083026 2.083024 23 H 4.715579 4.320976 4.714213 2.055154 2.055139 21 22 23 21 C 0.000000 22 H 1.098941 0.000000 23 H 1.098936 1.863221 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0321654 1.1593751 1.0526566 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5236593930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000619 -0.000001 0.000613 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113281284953 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.51D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002530060 0.000243871 0.001946638 2 6 -0.003194576 0.000963732 -0.000585961 3 6 -0.003217693 -0.000954470 -0.000605762 4 6 -0.002520988 -0.000255160 0.001974922 5 1 0.000174206 0.000042435 0.000313139 6 1 -0.000450418 -0.000116339 0.000477920 7 1 0.000181399 -0.000046491 0.000319106 8 1 -0.000454568 0.000118663 0.000486750 9 6 -0.000039799 -0.000193282 -0.001402965 10 1 0.000017308 -0.000112424 -0.000150444 11 6 -0.000046238 0.000214091 -0.001419904 12 1 0.000015703 0.000115884 -0.000152362 13 1 -0.000424068 -0.000071365 -0.000072661 14 1 -0.000420443 0.000072022 -0.000070608 15 6 0.002067197 -0.000165684 -0.000260689 16 1 0.000985833 0.000159605 -0.000142561 17 6 0.002093683 0.000171723 -0.000243948 18 1 0.000990765 -0.000160293 -0.000140714 19 8 0.001981609 -0.000298680 -0.000214377 20 8 0.001958929 0.000281849 -0.000235466 21 6 0.002369266 -0.000008259 0.000115188 22 1 0.000282157 -0.000000067 -0.000000913 23 1 0.000180797 -0.000001360 0.000065671 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217693 RMS 0.001035836 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 = 0.000000574 at pt 24 Maximum DWI gradient std dev = 0.022110430 at pt 36 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 = 0.25320 NET REACTION COORDINATE UP TO THIS POINT = 4.37557 # 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 2.082986 0.773283 -0.560180 2 6 0 0.775766 1.301502 0.095652 3 6 0 0.776450 -1.301478 0.095034 4 6 0 2.082911 -0.772149 -0.561496 5 1 0 2.180757 1.166461 -1.586253 6 1 0 2.953856 1.156724 0.000279 7 1 0 2.179265 -1.163527 -1.588413 8 1 0 2.954502 -1.156660 -0.002917 9 6 0 -0.388312 0.778839 -0.791581 10 1 0 -0.373965 1.231636 -1.800960 11 6 0 -0.388299 -0.779117 -0.791534 12 1 0 -0.374385 -1.231998 -1.800890 13 1 0 0.765336 -2.407622 0.140794 14 1 0 0.763863 2.407622 0.141875 15 6 0 0.643121 -0.670946 1.465235 16 1 0 0.545139 -1.310470 2.328233 17 6 0 0.642468 0.670262 1.465539 18 1 0 0.543798 1.309321 2.328804 19 8 0 -1.677203 -1.156071 -0.260382 20 8 0 -1.677384 1.155844 -0.260909 21 6 0 -2.312058 -0.000021 0.316361 22 1 0 -2.155671 0.000219 1.404222 23 1 0 -3.358384 -0.000170 -0.019558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554978 0.000000 3 C 2.537908 2.602981 0.000000 4 C 1.545432 2.537814 1.555012 0.000000 5 H 1.103165 2.195687 3.299928 2.194973 0.000000 6 H 1.104335 2.184979 3.285245 2.189677 1.764896 7 H 2.194940 3.298826 2.195658 1.103185 2.329989 8 H 2.189694 3.286209 2.185058 1.104324 2.915908 9 C 2.482114 1.554167 2.543713 2.926678 2.716959 10 H 2.790382 2.218987 3.366737 3.404066 2.564557 11 C 2.927579 2.543840 1.554190 2.481903 3.319172 12 H 3.405758 3.367246 2.218959 2.790316 3.511044 13 H 3.513648 3.709414 1.107145 2.214495 4.214282 14 H 2.214505 1.107149 3.709417 3.513625 2.556266 15 C 2.874250 2.404975 1.514198 2.488147 3.879686 16 H 3.879424 3.443836 2.245164 3.317388 4.912599 17 C 2.487819 1.514207 2.404993 2.874769 3.453401 18 H 3.317027 2.245181 3.443853 3.880106 4.245905 19 O 4.236898 3.490484 2.483521 3.791638 4.694245 20 O 3.791609 2.483203 3.490907 4.236428 4.079449 21 C 4.547827 3.358174 3.358818 4.547809 5.016573 22 H 4.735264 3.463960 3.464928 4.735629 5.395153 23 H 5.522591 4.335760 4.336288 5.522439 5.873469 6 7 8 9 10 6 H 0.000000 7 H 2.916761 0.000000 8 H 2.313386 1.764890 0.000000 9 C 3.455419 3.316652 3.942404 0.000000 10 H 3.784768 3.507273 4.473881 1.106380 0.000000 11 C 3.942645 2.715727 3.455253 1.557956 2.249950 12 H 4.475198 2.563390 3.784161 2.249971 2.463634 13 H 4.184964 2.556780 2.525471 3.514792 4.279324 14 H 2.526037 4.213118 4.186164 2.202675 2.540119 15 C 3.290284 3.453568 2.780984 2.873838 3.914372 16 H 4.160328 4.246419 3.356031 3.869080 4.935311 17 C 2.779595 3.879580 3.292341 2.483723 3.466741 18 H 3.354652 4.912668 4.162869 3.299551 4.231226 19 O 5.183017 4.078733 4.638856 2.384804 3.126172 20 O 4.638599 4.692066 5.183493 1.444110 2.019010 21 C 5.400723 5.015365 5.401519 2.352649 3.123496 22 H 5.423636 5.394612 5.425153 2.924271 3.868341 23 H 6.417411 5.871990 6.417965 3.166102 3.687478 11 12 13 14 15 11 C 0.000000 12 H 1.106388 0.000000 13 H 2.202757 2.539921 0.000000 14 H 3.514831 4.279811 4.815244 0.000000 15 C 2.483653 3.466651 2.187492 3.353124 0.000000 16 H 3.299483 4.230998 2.457054 4.318821 1.078590 17 C 2.873596 3.914351 3.353120 2.187520 1.341208 18 H 3.868706 4.935153 4.318811 2.457103 2.162655 19 O 1.444122 2.018976 2.773684 4.338262 2.932064 20 O 2.384822 3.125882 4.338956 2.772881 3.420742 21 C 2.352715 3.123315 3.911230 3.910049 3.240854 22 H 2.924434 3.868344 3.990768 3.989084 2.878788 23 H 3.166088 3.687112 4.777720 4.776656 4.320485 16 17 18 19 20 16 H 0.000000 17 C 2.162640 0.000000 18 H 2.619792 1.078591 0.000000 19 O 3.415197 3.419819 4.208905 0.000000 20 O 4.210222 2.932256 3.415233 2.311915 0.000000 21 C 3.732088 3.240233 3.730981 1.439487 1.439470 22 H 3.141032 2.877898 3.139384 2.082509 2.082520 23 H 4.739884 4.319931 4.738839 2.054379 2.054356 21 22 23 21 C 0.000000 22 H 1.099045 0.000000 23 H 1.098926 1.863778 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299140 1.1649204 1.0566067 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7807736617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000577 0.000000 0.000711 Rot= 1.000000 0.000001 -0.000041 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113823163253 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.83D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000762915 0.000104006 0.001060746 2 6 -0.001179679 0.000248008 -0.000119346 3 6 -0.001189529 -0.000244969 -0.000129072 4 6 -0.000752805 -0.000113217 0.001085704 5 1 0.000051256 -0.000009926 0.000151012 6 1 -0.000148223 -0.000026348 0.000166346 7 1 0.000056180 0.000007035 0.000156956 8 1 -0.000151326 0.000029036 0.000171900 9 6 -0.000225825 -0.000010397 -0.000962967 10 1 -0.000011545 0.000007114 -0.000072176 11 6 -0.000225401 0.000026976 -0.000974424 12 1 -0.000011970 -0.000004385 -0.000073509 13 1 -0.000164460 -0.000002274 -0.000012151 14 1 -0.000162423 0.000002773 -0.000010949 15 6 0.001115148 -0.000106585 0.000062016 16 1 0.000393767 0.000115124 -0.000148435 17 6 0.001133312 0.000107145 0.000069488 18 1 0.000397592 -0.000116848 -0.000149074 19 8 0.000236503 -0.000050832 -0.000486378 20 8 0.000218156 0.000044084 -0.000495570 21 6 0.001092515 -0.000004612 0.000528473 22 1 0.000226246 -0.000000087 0.000010081 23 1 0.000065424 -0.000000819 0.000171329 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189529 RMS 0.000446050 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 = 0.000000142 at pt 22 Maximum DWI gradient std dev = 0.032202376 at pt 49 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 = 0.25509 NET REACTION COORDINATE UP TO THIS POINT = 4.63066 # 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 2.079023 0.773722 -0.551834 2 6 0 0.767948 1.302414 0.094603 3 6 0 0.768534 -1.302368 0.093918 4 6 0 2.079084 -0.772679 -0.552804 5 1 0 2.186608 1.166527 -1.576708 6 1 0 2.945207 1.156086 0.016827 7 1 0 2.185888 -1.164153 -1.578284 8 1 0 2.945754 -1.155702 0.014665 9 6 0 -0.390436 0.778948 -0.798048 10 1 0 -0.374139 1.232729 -1.806835 11 6 0 -0.390384 -0.779032 -0.798115 12 1 0 -0.374521 -1.232730 -1.806947 13 1 0 0.752716 -2.408465 0.139367 14 1 0 0.751502 2.408480 0.140597 15 6 0 0.651169 -0.671012 1.465348 16 1 0 0.574718 -1.310137 2.330548 17 6 0 0.650703 0.670293 1.465696 18 1 0 0.573797 1.308927 2.331222 19 8 0 -1.679385 -1.155027 -0.267674 20 8 0 -1.679714 1.154773 -0.268206 21 6 0 -2.300599 -0.000071 0.326515 22 1 0 -2.117160 0.000175 1.410487 23 1 0 -3.354772 -0.000275 0.015962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554450 0.000000 3 C 2.538608 2.604782 0.000000 4 C 1.546401 2.538547 1.554465 0.000000 5 H 1.102831 2.196438 3.301115 2.195554 0.000000 6 H 1.104469 2.183556 3.284486 2.189699 1.764917 7 H 2.195537 3.300464 2.196419 1.102846 2.330681 8 H 2.189708 3.285051 2.183593 1.104466 2.915736 9 C 2.481709 1.553286 2.543755 2.926810 2.719869 10 H 2.793514 2.219164 3.368275 3.407720 2.571919 11 C 2.927400 2.543835 1.553285 2.481630 3.321489 12 H 3.408964 3.368691 2.219168 2.793689 3.516933 13 H 3.516129 3.711181 1.107144 2.216788 4.216814 14 H 2.216801 1.107144 3.711180 3.516113 2.559514 15 C 2.862699 2.405616 1.514333 2.474311 3.871462 16 H 3.861804 3.444156 2.245025 3.296316 4.898846 17 C 2.474111 1.514337 2.405629 2.863002 3.444049 18 H 3.296082 2.245039 3.444171 3.862198 4.230053 19 O 4.233964 3.487076 2.478863 3.788611 4.695644 20 O 3.788634 2.478806 3.487490 4.233748 4.081759 21 C 4.533359 3.341591 3.342102 4.533403 5.011809 22 H 4.696492 3.428006 3.428878 4.696837 5.367134 23 H 5.517934 4.324350 4.324717 5.517871 5.882595 6 7 8 9 10 6 H 0.000000 7 H 2.916240 0.000000 8 H 2.311789 1.764924 0.000000 9 C 3.454384 3.319918 3.941261 0.000000 10 H 3.788096 3.514401 4.477070 1.106271 0.000000 11 C 3.941444 2.719220 3.454317 1.557979 2.250547 12 H 4.478078 2.571513 3.787932 2.250550 2.465459 13 H 4.186652 2.559808 2.528711 3.513566 4.279696 14 H 2.529062 4.216127 4.187361 2.200103 2.538100 15 C 3.270949 3.444161 2.757630 2.882756 3.922074 16 H 4.129743 4.230384 3.317977 3.883801 4.948175 17 C 2.756804 3.871408 3.272156 2.494055 3.475067 18 H 3.317133 4.898898 4.131223 3.317070 4.245928 19 O 5.177744 4.081435 4.633748 2.383892 3.126349 20 O 4.633696 4.694315 5.178152 1.443681 2.019401 21 C 5.380621 5.011178 5.381166 2.349518 3.127656 22 H 5.376429 5.366995 5.377497 2.909586 3.861150 23 H 6.405225 5.881764 6.405595 3.171291 3.705005 11 12 13 14 15 11 C 0.000000 12 H 1.106270 0.000000 13 H 2.200137 2.537943 0.000000 14 H 3.513590 4.280101 4.816945 0.000000 15 C 2.493946 3.474979 2.187986 3.353848 0.000000 16 H 3.316931 4.245693 2.457495 4.319172 1.078377 17 C 2.882576 3.922087 3.353850 2.187999 1.341305 18 H 3.883551 4.948107 4.319172 2.457525 2.162379 19 O 1.443697 2.019422 2.766208 4.332952 2.944336 20 O 2.383857 3.125927 4.333532 2.765811 3.430993 21 C 2.349573 3.127440 3.893342 3.892429 3.234197 22 H 2.909784 3.861182 3.956449 3.954968 2.849061 23 H 3.171243 3.704570 4.762990 4.762260 4.312560 16 17 18 19 20 16 H 0.000000 17 C 2.162370 0.000000 18 H 2.619064 1.078380 0.000000 19 O 3.443225 3.430113 4.231095 0.000000 20 O 4.232229 2.944822 3.443705 2.309800 0.000000 21 C 3.741639 3.233775 3.740919 1.439754 1.439742 22 H 3.132034 2.848363 3.130789 2.083835 2.083859 23 H 4.744886 4.312217 4.744270 2.054465 2.054436 21 22 23 21 C 0.000000 22 H 1.099384 0.000000 23 H 1.098966 1.864506 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281552 1.1669173 1.0586974 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8814869736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000819 -0.000001 0.001002 Rot= 1.000000 0.000002 -0.000156 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114009788804 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.17D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.35D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=9.97D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.91D-09 Max=3.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031490 0.000017885 0.000170876 2 6 -0.000129817 -0.000001910 0.000036994 3 6 -0.000131106 0.000002364 0.000034447 4 6 -0.000024631 -0.000023831 0.000184788 5 1 0.000008739 -0.000006218 0.000039422 6 1 -0.000025418 -0.000004040 0.000014753 7 1 0.000011032 0.000005245 0.000044559 8 1 -0.000028488 0.000006270 0.000016439 9 6 -0.000050119 0.000010035 -0.000125420 10 1 0.000006898 0.000000975 -0.000007385 11 6 -0.000047285 -0.000003120 -0.000129061 12 1 0.000007305 -0.000000021 -0.000007930 13 1 -0.000016077 0.000010484 0.000003479 14 1 -0.000015436 -0.000009972 0.000003819 15 6 0.000098597 -0.000051719 0.000075249 16 1 0.000050308 0.000052074 -0.000090876 17 6 0.000104362 0.000052155 0.000076483 18 1 0.000051633 -0.000053774 -0.000092738 19 8 -0.000296849 0.000194195 -0.000391009 20 8 -0.000302147 -0.000195260 -0.000385420 21 6 0.000453135 -0.000001424 0.000501726 22 1 0.000119718 -0.000000107 -0.000158503 23 1 0.000187137 -0.000000289 0.000185310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501726 RMS 0.000139054 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 = 0.000000233 at pt 15 Maximum DWI gradient std dev = 0.088635241 at pt 39 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 = 0.24010 NET REACTION COORDINATE UP TO THIS POINT = 4.87076 # 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 2.078284 0.773724 -0.548079 2 6 0 0.765222 1.302419 0.094451 3 6 0 0.765693 -1.302332 0.093824 4 6 0 2.078481 -0.772826 -0.548608 5 1 0 2.189027 1.166210 -1.572650 6 1 0 2.942674 1.156253 0.023163 7 1 0 2.189102 -1.164573 -1.573479 8 1 0 2.943095 -1.155525 0.022182 9 6 0 -0.390776 0.779369 -0.801539 10 1 0 -0.372307 1.233747 -1.809852 11 6 0 -0.390641 -0.779277 -0.801727 12 1 0 -0.372378 -1.233404 -1.810155 13 1 0 0.749170 -2.408410 0.139303 14 1 0 0.748257 2.408469 0.140472 15 6 0 0.649452 -0.670992 1.465370 16 1 0 0.576179 -1.310106 2.330616 17 6 0 0.649153 0.670364 1.465686 18 1 0 0.575602 1.309033 2.331238 19 8 0 -1.683165 -1.152432 -0.276950 20 8 0 -1.683522 1.152155 -0.277084 21 6 0 -2.284804 -0.000186 0.343350 22 1 0 -2.063046 -0.000106 1.420469 23 1 0 -3.349151 -0.000353 0.069971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554508 0.000000 3 C 2.538690 2.604751 0.000000 4 C 1.546551 2.538665 1.554512 0.000000 5 H 1.102749 2.196588 3.301017 2.195619 0.000000 6 H 1.104452 2.183516 3.284643 2.189772 1.764852 7 H 2.195615 3.300830 2.196582 1.102753 2.330783 8 H 2.189771 3.284789 2.183521 1.104453 2.915915 9 C 2.482041 1.553290 2.544125 2.927544 2.720227 10 H 2.794475 2.219247 3.369083 3.409316 2.573180 11 C 2.927753 2.544133 1.553288 2.482070 3.321735 12 H 3.409860 3.369281 2.219255 2.794698 3.517861 13 H 3.516393 3.711135 1.107137 2.217076 4.216857 14 H 2.217085 1.107137 3.711135 3.516385 2.560042 15 C 2.860550 2.405654 1.514345 2.471559 3.869776 16 H 3.858180 3.444047 2.244819 3.291734 4.895805 17 C 2.471507 1.514348 2.405643 2.860622 3.442174 18 H 3.291668 2.244819 3.444035 3.858276 4.226568 19 O 4.234630 3.486952 2.481299 3.790498 4.695615 20 O 3.790492 2.481323 3.487224 4.234612 4.083543 21 C 4.519969 3.325866 3.326165 4.520046 5.004667 22 H 4.650227 3.384376 3.384899 4.650442 5.329088 23 H 5.517086 4.315772 4.315977 5.517114 5.893258 6 7 8 9 10 6 H 0.000000 7 H 2.916054 0.000000 8 H 2.311778 1.764857 0.000000 9 C 3.454571 3.321231 3.941703 0.000000 10 H 3.788805 3.516907 4.478489 1.106117 0.000000 11 C 3.941789 2.720134 3.454588 1.558646 2.251426 12 H 4.478960 2.573312 3.788916 2.251422 2.467151 13 H 4.187096 2.560109 2.529179 3.513773 4.280447 14 H 2.529282 4.216669 4.187285 2.199715 2.537597 15 C 3.267668 3.442202 2.752882 2.885220 3.924169 16 H 4.124023 4.226661 3.309842 3.887326 4.951191 17 C 2.752671 3.869750 3.267988 2.496726 3.477057 18 H 3.309619 4.895807 4.124416 3.320952 4.248861 19 O 5.178656 4.083575 4.635921 2.382713 3.124418 20 O 4.635930 4.695220 5.178854 1.444028 2.018742 21 C 5.363431 5.004585 5.363663 2.346448 3.133131 22 H 5.324177 5.329210 5.324627 2.888147 3.849152 23 H 6.397421 5.893097 6.397583 3.181114 3.730729 11 12 13 14 15 11 C 0.000000 12 H 1.106115 0.000000 13 H 2.199723 2.537498 0.000000 14 H 3.513766 4.280655 4.816879 0.000000 15 C 2.496647 3.476996 2.187926 3.353832 0.000000 16 H 3.320857 4.248720 2.457245 4.319043 1.078187 17 C 2.885098 3.924155 3.353826 2.187926 1.341356 18 H 3.887175 4.951139 4.319038 2.457239 2.162332 19 O 1.444041 2.018771 2.768935 4.331982 2.951027 20 O 2.382692 3.124148 4.332320 2.768794 3.435517 21 C 2.346495 3.133015 3.878940 3.878432 3.212283 22 H 2.888288 3.849197 3.917892 3.917020 2.794593 23 H 3.181095 3.730478 4.753923 4.753541 4.287857 16 17 18 19 20 16 H 0.000000 17 C 2.162335 0.000000 18 H 2.619139 1.078187 0.000000 19 O 3.453823 3.434978 4.238334 0.000000 20 O 4.238994 2.951396 3.454213 2.304588 0.000000 21 C 3.721604 3.212068 3.721246 1.440282 1.440266 22 H 3.083825 2.794208 3.083149 2.086480 2.086488 23 H 4.715314 4.287694 4.715030 2.055031 2.055005 21 22 23 21 C 0.000000 22 H 1.099711 0.000000 23 H 1.098896 1.864916 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267638 1.1685465 1.0611890 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9902986154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000694 -0.000003 0.000950 Rot= 1.000000 0.000004 -0.000209 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056378000 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.61D-06 Max=4.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.10D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000792 0.000000476 0.000019133 2 6 -0.000012720 0.000001665 -0.000009925 3 6 -0.000013504 -0.000001060 -0.000009335 4 6 0.000001190 -0.000002768 0.000021610 5 1 0.000000801 -0.000000912 0.000004277 6 1 -0.000003023 -0.000000532 0.000001421 7 1 0.000000881 0.000000843 0.000005792 8 1 -0.000004190 0.000001013 0.000001279 9 6 -0.000032539 0.000007538 -0.000033486 10 1 0.000003815 -0.000003512 -0.000000829 11 6 -0.000032390 -0.000007121 -0.000034600 12 1 0.000004217 0.000003825 -0.000000759 13 1 -0.000000624 0.000000707 -0.000000491 14 1 -0.000000414 -0.000000524 -0.000000631 15 6 -0.000014576 -0.000006893 -0.000002907 16 1 -0.000001742 0.000000715 -0.000002196 17 6 -0.000013477 0.000009120 -0.000003300 18 1 -0.000001520 -0.000000675 -0.000002509 19 8 -0.000125489 0.000214925 0.000147158 20 8 -0.000123696 -0.000212167 0.000152072 21 6 0.000043058 -0.000003542 0.000027982 22 1 -0.000058526 -0.000000556 -0.000372462 23 1 0.000383677 -0.000000566 0.000092705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383677 RMS 0.000082906 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 = 0.000000804 at pt 23 Maximum DWI gradient std dev = 0.436934462 at pt 139 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 = 0.25088 NET REACTION COORDINATE UP TO THIS POINT = 5.12164 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000286 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10790 -5.12164 2 -0.10785 -4.87076 3 -0.10767 -4.63066 4 -0.10712 -4.37557 5 -0.10601 -4.12237 6 -0.10389 -3.86711 7 -0.10035 -3.60988 8 -0.09538 -3.35219 9 -0.08913 -3.09438 10 -0.08182 -2.83652 11 -0.07367 -2.57866 12 -0.06489 -2.32079 13 -0.05568 -2.06292 14 -0.04625 -1.80505 15 -0.03679 -1.54719 16 -0.02756 -1.28933 17 -0.01887 -1.03148 18 -0.01116 -0.77362 19 -0.00504 -0.51576 20 -0.00121 -0.25791 21 0.00000 0.00000 22 -0.00096 0.25781 23 -0.00329 0.51559 24 -0.00631 0.77338 25 -0.00963 1.03119 26 -0.01299 1.28901 27 -0.01628 1.54685 28 -0.01941 1.80469 29 -0.02236 2.06255 30 -0.02509 2.32042 31 -0.02761 2.57830 32 -0.02992 2.83618 33 -0.03202 3.09406 34 -0.03393 3.35195 35 -0.03566 3.60983 36 -0.03721 3.86772 37 -0.03861 4.12560 38 -0.03986 4.38347 39 -0.04099 4.64134 40 -0.04199 4.89920 41 -0.04289 5.15706 42 -0.04369 5.41492 43 -0.04441 5.67278 44 -0.04505 5.93064 45 -0.04563 6.18850 46 -0.04615 6.44638 47 -0.04662 6.70426 48 -0.04704 6.96214 49 -0.04742 7.22004 50 -0.04776 7.47794 51 -0.04806 7.73584 52 -0.04834 7.99374 53 -0.04858 8.25165 54 -0.04880 8.50956 55 -0.04899 8.76747 56 -0.04916 9.02537 57 -0.04932 9.28328 58 -0.04945 9.54120 59 -0.04956 9.79911 60 -0.04967 10.05702 61 -0.04975 10.31493 62 -0.04983 10.57284 63 -0.04989 10.83075 64 -0.04994 11.08865 65 -0.04999 11.34648 66 -0.05003 11.60398 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078284 0.773724 -0.548079 2 6 0 0.765222 1.302419 0.094451 3 6 0 0.765693 -1.302332 0.093824 4 6 0 2.078481 -0.772826 -0.548608 5 1 0 2.189027 1.166210 -1.572650 6 1 0 2.942674 1.156253 0.023163 7 1 0 2.189102 -1.164573 -1.573479 8 1 0 2.943095 -1.155525 0.022182 9 6 0 -0.390776 0.779369 -0.801539 10 1 0 -0.372307 1.233747 -1.809852 11 6 0 -0.390641 -0.779277 -0.801727 12 1 0 -0.372378 -1.233404 -1.810155 13 1 0 0.749170 -2.408410 0.139303 14 1 0 0.748257 2.408469 0.140472 15 6 0 0.649452 -0.670992 1.465370 16 1 0 0.576179 -1.310106 2.330616 17 6 0 0.649153 0.670364 1.465686 18 1 0 0.575602 1.309033 2.331238 19 8 0 -1.683165 -1.152432 -0.276950 20 8 0 -1.683522 1.152155 -0.277084 21 6 0 -2.284804 -0.000186 0.343350 22 1 0 -2.063046 -0.000106 1.420469 23 1 0 -3.349151 -0.000353 0.069971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554508 0.000000 3 C 2.538690 2.604751 0.000000 4 C 1.546551 2.538665 1.554512 0.000000 5 H 1.102749 2.196588 3.301017 2.195619 0.000000 6 H 1.104452 2.183516 3.284643 2.189772 1.764852 7 H 2.195615 3.300830 2.196582 1.102753 2.330783 8 H 2.189771 3.284789 2.183521 1.104453 2.915915 9 C 2.482041 1.553290 2.544125 2.927544 2.720227 10 H 2.794475 2.219247 3.369083 3.409316 2.573180 11 C 2.927753 2.544133 1.553288 2.482070 3.321735 12 H 3.409860 3.369281 2.219255 2.794698 3.517861 13 H 3.516393 3.711135 1.107137 2.217076 4.216857 14 H 2.217085 1.107137 3.711135 3.516385 2.560042 15 C 2.860550 2.405654 1.514345 2.471559 3.869776 16 H 3.858180 3.444047 2.244819 3.291734 4.895805 17 C 2.471507 1.514348 2.405643 2.860622 3.442174 18 H 3.291668 2.244819 3.444035 3.858276 4.226568 19 O 4.234630 3.486952 2.481299 3.790498 4.695615 20 O 3.790492 2.481323 3.487224 4.234612 4.083543 21 C 4.519969 3.325866 3.326165 4.520046 5.004667 22 H 4.650227 3.384376 3.384899 4.650442 5.329088 23 H 5.517086 4.315772 4.315977 5.517114 5.893258 6 7 8 9 10 6 H 0.000000 7 H 2.916054 0.000000 8 H 2.311778 1.764857 0.000000 9 C 3.454571 3.321231 3.941703 0.000000 10 H 3.788805 3.516907 4.478489 1.106117 0.000000 11 C 3.941789 2.720134 3.454588 1.558646 2.251426 12 H 4.478960 2.573312 3.788916 2.251422 2.467151 13 H 4.187096 2.560109 2.529179 3.513773 4.280447 14 H 2.529282 4.216669 4.187285 2.199715 2.537597 15 C 3.267668 3.442202 2.752882 2.885220 3.924169 16 H 4.124023 4.226661 3.309842 3.887326 4.951191 17 C 2.752671 3.869750 3.267988 2.496726 3.477057 18 H 3.309619 4.895807 4.124416 3.320952 4.248861 19 O 5.178656 4.083575 4.635921 2.382713 3.124418 20 O 4.635930 4.695220 5.178854 1.444028 2.018742 21 C 5.363431 5.004585 5.363663 2.346448 3.133131 22 H 5.324177 5.329210 5.324627 2.888147 3.849152 23 H 6.397421 5.893097 6.397583 3.181114 3.730729 11 12 13 14 15 11 C 0.000000 12 H 1.106115 0.000000 13 H 2.199723 2.537498 0.000000 14 H 3.513766 4.280655 4.816879 0.000000 15 C 2.496647 3.476996 2.187926 3.353832 0.000000 16 H 3.320857 4.248720 2.457245 4.319043 1.078187 17 C 2.885098 3.924155 3.353826 2.187926 1.341356 18 H 3.887175 4.951139 4.319038 2.457239 2.162332 19 O 1.444041 2.018771 2.768935 4.331982 2.951027 20 O 2.382692 3.124148 4.332320 2.768794 3.435517 21 C 2.346495 3.133015 3.878940 3.878432 3.212283 22 H 2.888288 3.849197 3.917892 3.917020 2.794593 23 H 3.181095 3.730478 4.753923 4.753541 4.287857 16 17 18 19 20 16 H 0.000000 17 C 2.162335 0.000000 18 H 2.619139 1.078187 0.000000 19 O 3.453823 3.434978 4.238334 0.000000 20 O 4.238994 2.951396 3.454213 2.304588 0.000000 21 C 3.721604 3.212068 3.721246 1.440282 1.440266 22 H 3.083825 2.794208 3.083149 2.086480 2.086488 23 H 4.715314 4.287694 4.715030 2.055031 2.055005 21 22 23 21 C 0.000000 22 H 1.099711 0.000000 23 H 1.098896 1.864916 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267638 1.1685465 1.0611890 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16088 -1.10564 -1.04401 -0.96514 -0.96060 Alpha occ. eigenvalues -- -0.95213 -0.85726 -0.80242 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63920 -0.63757 -0.61710 -0.58682 Alpha occ. eigenvalues -- -0.55830 -0.53875 -0.51919 -0.51496 -0.50929 Alpha occ. eigenvalues -- -0.48822 -0.48545 -0.47210 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38064 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03703 0.06155 0.08177 0.11362 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16501 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20017 0.20334 0.20883 0.20982 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.271156 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122506 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122509 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271156 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867850 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858614 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867849 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858616 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.899125 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862694 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.899115 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862707 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858975 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858973 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.159064 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854600 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.159122 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854599 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483913 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483889 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773317 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.883924 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.865729 Mulliken charges: 1 1 C -0.271156 2 C -0.122506 3 C -0.122509 4 C -0.271156 5 H 0.132150 6 H 0.141386 7 H 0.132151 8 H 0.141384 9 C 0.100875 10 H 0.137306 11 C 0.100885 12 H 0.137293 13 H 0.141025 14 H 0.141027 15 C -0.159064 16 H 0.145400 17 C -0.159122 18 H 0.145401 19 O -0.483913 20 O -0.483889 21 C 0.226683 22 H 0.116076 23 H 0.134271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002381 2 C 0.018521 3 C 0.018516 4 C 0.002379 9 C 0.238181 11 C 0.238178 15 C -0.013664 17 C -0.013721 19 O -0.483913 20 O -0.483889 21 C 0.477031 APT charges: 1 1 C -0.271156 2 C -0.122506 3 C -0.122509 4 C -0.271156 5 H 0.132150 6 H 0.141386 7 H 0.132151 8 H 0.141384 9 C 0.100875 10 H 0.137306 11 C 0.100885 12 H 0.137293 13 H 0.141025 14 H 0.141027 15 C -0.159064 16 H 0.145400 17 C -0.159122 18 H 0.145401 19 O -0.483913 20 O -0.483889 21 C 0.226683 22 H 0.116076 23 H 0.134271 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002381 2 C 0.018521 3 C 0.018516 4 C 0.002379 9 C 0.238181 11 C 0.238178 15 C -0.013664 17 C -0.013721 19 O -0.483913 20 O -0.483889 21 C 0.477031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2732 Y= 0.0005 Z= -0.0523 Tot= 2.2738 N-N= 3.879902986154D+02 E-N=-6.995827415535D+02 KE=-3.767445367193D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.559 -0.004 61.820 -5.065 0.002 43.108 This type of calculation cannot be archived. LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 6 minutes 29.3 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 20 16:04:50 2018.