Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040721/Gau-88545.inp" -scrdir="/home/scan-user-1/run/10040721/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 88546. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 15-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.479557.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=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=200,44=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=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.20339 1.44068 0. C 2.59364 0.78814 -1.16159 C 3.68402 1.37375 -2.02676 C 3.68389 2.91631 -2.02657 C 2.59328 3.50151 -1.16136 C 2.20323 2.84864 0.00016 H 1.74173 0.89513 0.81773 H 2.43929 -0.28522 -1.26385 H 4.6576 1.00821 -1.63498 H 4.65738 3.28192 -1.63464 H 2.43882 4.57491 -1.26327 H 1.74149 3.39392 0.81801 H 3.62146 3.30221 -3.06084 H 3.62156 0.98811 -3.06113 C 0.98034 2.84465 -2.40816 C 0.98035 1.44532 -2.40842 C -0.80099 2.14471 -1.12413 H 1.30721 3.55933 -3.13912 H 1.30766 0.73074 -3.13922 H -1.84663 2.14467 -1.45637 H -0.63439 2.14456 -0.03899 O -0.14645 3.30907 -1.69615 O -0.14627 0.98057 -1.69645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.203390 1.440678 0.000000 2 6 0 2.593645 0.788143 -1.161593 3 6 0 3.684020 1.373747 -2.026764 4 6 0 3.683890 2.916314 -2.026573 5 6 0 2.593285 3.501509 -1.161361 6 6 0 2.203233 2.848637 0.000156 7 1 0 1.741726 0.895132 0.817730 8 1 0 2.439286 -0.285223 -1.263848 9 1 0 4.657603 1.008215 -1.634975 10 1 0 4.657383 3.281923 -1.634642 11 1 0 2.438820 4.574907 -1.263272 12 1 0 1.741491 3.393919 0.818009 13 1 0 3.621462 3.302210 -3.060841 14 1 0 3.621559 0.988111 -3.061134 15 6 0 0.980343 2.844655 -2.408164 16 6 0 0.980347 1.445316 -2.408421 17 6 0 -0.800991 2.144711 -1.124129 18 1 0 1.307207 3.559328 -3.139117 19 1 0 1.307661 0.730738 -3.139215 20 1 0 -1.846629 2.144668 -1.456365 21 1 0 -0.634389 2.144563 -0.038985 22 8 0 -0.146445 3.309067 -1.696145 23 8 0 -0.146265 0.980573 -1.696451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388308 0.000000 3 C 2.510880 1.510090 0.000000 4 C 2.911422 2.542821 1.542567 0.000000 5 C 2.397457 2.713366 2.542832 1.510121 0.000000 6 C 1.407959 2.397440 2.911432 2.510887 1.388346 7 H 1.086019 2.157529 3.477459 3.993399 3.381591 8 H 2.152137 1.089219 2.209883 3.518612 3.791248 9 H 2.980491 2.128954 1.111295 2.177684 3.271427 10 H 3.476251 3.271350 2.177689 1.111291 2.129017 11 H 3.387429 3.791291 3.518646 2.209923 1.089233 12 H 2.167404 3.381576 3.993400 3.477451 2.157553 13 H 3.852918 3.314224 2.189109 1.105678 2.169076 14 H 3.403904 2.169067 1.105684 2.189102 3.314160 15 C 3.044051 2.895846 3.101436 2.731284 2.141858 16 C 2.701175 2.142239 2.731416 3.101417 2.895627 17 C 3.284149 3.655849 4.639446 4.639389 3.655598 18 H 3.891770 3.639367 3.415162 2.701822 2.359843 19 H 3.340811 2.359669 2.701498 3.414847 3.638943 20 H 4.361107 4.652213 5.613177 5.613129 4.651976 21 H 2.924032 3.677000 4.816023 4.815977 3.676807 22 O 3.448117 3.761502 4.304327 3.864570 2.798062 23 O 2.934369 2.798251 3.864554 4.304203 3.761193 6 7 8 9 10 6 C 0.000000 7 H 2.167394 0.000000 8 H 3.387404 2.492548 0.000000 9 H 3.476311 3.811940 2.594542 0.000000 10 H 2.980462 4.495771 4.216868 2.273708 0.000000 11 H 2.152152 4.284537 4.860130 4.216925 2.594561 12 H 1.086012 2.498787 4.284522 4.495823 3.811885 13 H 3.403940 4.936673 4.182870 2.892939 1.762835 14 H 3.852882 4.311381 2.499877 1.762873 2.892989 15 C 2.701015 3.845353 3.637872 4.182412 3.782878 16 C 3.044011 3.360127 2.536398 3.783053 4.182398 17 C 3.284036 3.434774 4.052591 5.599003 5.598904 18 H 3.341104 4.789925 4.424795 4.471663 3.682944 19 H 3.891426 3.984075 2.414488 3.682641 4.471345 20 H 4.361010 4.428221 4.930568 6.605184 6.605097 21 H 2.923927 2.817971 4.105073 5.643018 5.642921 22 O 2.934352 3.963816 4.448798 5.326963 4.804298 23 O 3.447938 3.145301 2.911092 4.804341 5.326825 11 12 13 14 15 11 H 0.000000 12 H 2.492535 0.000000 13 H 2.499931 4.311401 0.000000 14 H 4.182856 4.936630 2.314099 0.000000 15 C 2.536081 3.359945 2.758778 3.293804 0.000000 16 C 3.637698 3.845289 3.293812 2.758817 1.399339 17 C 4.052356 3.434623 4.964751 4.964742 2.304738 18 H 2.414693 3.984320 2.329810 3.460269 1.073261 19 H 4.424513 4.789610 3.460099 2.329477 2.260579 20 H 4.930357 4.428093 5.815004 5.814980 3.063931 21 H 4.104883 2.817824 5.346403 5.346387 2.951355 22 O 2.910898 3.145230 4.007439 4.631186 1.411489 23 O 4.448544 3.963631 4.631126 4.007358 2.291415 16 17 18 19 20 16 C 0.000000 17 C 2.304718 0.000000 18 H 2.260487 3.241268 0.000000 19 H 1.073227 3.241343 2.828590 0.000000 20 H 3.063870 1.097151 3.844424 3.844571 0.000000 21 H 2.951363 1.097859 3.922011 3.921975 1.865072 22 O 2.291411 1.453051 2.063469 3.293122 2.074595 23 O 1.411433 1.453078 3.292999 2.063465 2.074607 21 22 23 21 H 0.000000 22 O 2.083348 0.000000 23 O 2.083346 2.328494 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533414 1.0814204 0.9942853 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 382.1406705399 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.615375377316E-02 A.U. after 18 cycles NFock= 17 Conv=0.48D-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=6.07D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.37D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.13D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.94D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.41D-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 -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01787 0.06115 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19230 Alpha virt. eigenvalues -- 0.19977 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174410 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096725 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.264534 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264569 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.096565 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174540 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 H 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856693 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867935 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857825 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857823 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867942 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856684 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 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 H 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 0.870733 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870736 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993867 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993855 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.786560 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825345 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 H 0.825328 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871898 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873675 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425904 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425855 Mulliken charges: 1 1 C -0.174410 2 C -0.096725 3 C -0.264534 4 C -0.264569 5 C -0.096565 6 C -0.174540 7 H 0.143307 8 H 0.132065 9 H 0.142175 10 H 0.142177 11 H 0.132058 12 H 0.143316 13 H 0.129267 14 H 0.129264 15 C 0.006133 16 C 0.006145 17 C 0.213440 18 H 0.174655 19 H 0.174672 20 H 0.128102 21 H 0.126325 22 O -0.425904 23 O -0.425855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031103 2 C 0.035340 3 C 0.006906 4 C 0.006875 5 C 0.035493 6 C -0.031224 15 C 0.180789 16 C 0.180817 17 C 0.467867 22 O -0.425904 23 O -0.425855 APT charges: 1 1 C -0.174410 2 C -0.096725 3 C -0.264534 4 C -0.264569 5 C -0.096565 6 C -0.174540 7 H 0.143307 8 H 0.132065 9 H 0.142175 10 H 0.142177 11 H 0.132058 12 H 0.143316 13 H 0.129267 14 H 0.129264 15 C 0.006133 16 C 0.006145 17 C 0.213440 18 H 0.174655 19 H 0.174672 20 H 0.128102 21 H 0.126325 22 O -0.425904 23 O -0.425855 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031103 2 C 0.035340 3 C 0.006906 4 C 0.006875 5 C 0.035493 6 C -0.031224 15 C 0.180789 16 C 0.180817 17 C 0.467867 22 O -0.425904 23 O -0.425855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1535 Y= 0.0000 Z= -0.8202 Tot= 1.4154 N-N= 3.821406705399D+02 E-N=-6.880740043595D+02 KE=-3.752889511826D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.130 -0.001 83.073 0.865 0.006 68.597 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016766 0.000030865 0.000029056 2 6 0.000001817 -0.000017014 -0.000037490 3 6 0.000004372 0.000004109 0.000001115 4 6 -0.000007559 0.000002459 0.000003596 5 6 0.000003566 0.000006718 -0.000030629 6 6 -0.000009840 -0.000021533 0.000016297 7 1 -0.000001088 0.000000751 0.000000231 8 1 0.000002083 -0.000001756 -0.000000383 9 1 0.000001848 -0.000002354 -0.000004488 10 1 -0.000001358 0.000002608 0.000000575 11 1 0.000001434 -0.000004010 -0.000003520 12 1 -0.000001721 -0.000000823 0.000000388 13 1 -0.000005393 -0.000002984 -0.000004046 14 1 -0.000003448 0.000002215 -0.000000478 15 6 -0.000005439 0.000032241 -0.000011838 16 6 0.000006224 -0.000028020 0.000008461 17 6 0.000000627 -0.000002172 0.000001645 18 1 0.000017935 0.000002606 0.000019894 19 1 0.000009436 -0.000003063 0.000002987 20 1 0.000000780 0.000000231 -0.000001410 21 1 -0.000001193 -0.000000187 0.000000225 22 8 0.000007733 -0.000000276 0.000003432 23 8 -0.000004050 -0.000000611 0.000006381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037490 RMS 0.000011384 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 0.639698 -0.709797 1.445198 2 6 0 1.040972 -1.360632 0.299421 3 6 0 2.118224 -0.770993 -0.578470 4 6 0 2.118095 0.771353 -0.578278 5 6 0 1.040618 1.360583 0.299660 6 6 0 0.639541 0.709413 1.445355 7 1 0 0.165982 -1.247161 2.261679 8 1 0 0.875745 -2.431141 0.184488 9 1 0 3.094098 -1.135778 -0.189843 10 1 0 3.093880 1.136215 -0.189512 11 1 0 0.875273 2.431122 0.185060 12 1 0 0.165747 1.246509 2.261959 13 1 0 2.052554 1.157764 -1.611854 14 1 0 2.052652 -1.157144 -1.612147 15 6 0 -0.597468 0.692771 -0.971333 16 6 0 -0.597458 -0.692501 -0.971585 17 6 0 -2.366920 -0.000140 0.324632 18 1 0 -0.243210 1.421273 -1.675058 19 1 0 -0.242757 -1.420900 -1.675147 20 1 0 -3.412545 -0.000183 -0.007449 21 1 0 -2.199627 -0.000286 1.409646 22 8 0 -1.711589 1.164627 -0.247172 23 8 0 -1.711409 -1.164688 -0.247477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377466 0.000000 3 C 2.506993 1.509582 0.000000 4 C 2.910999 2.544780 1.542345 0.000000 5 C 2.399890 2.721216 2.544791 1.509610 0.000000 6 C 1.419210 2.399875 2.911008 2.507000 1.377499 7 H 1.086190 2.151498 3.479142 3.993808 3.378585 8 H 2.146656 1.089265 2.209513 3.518694 3.797054 9 H 2.979748 2.122561 1.111948 2.177294 3.269283 10 H 3.478944 3.269210 2.177300 1.111945 2.122620 11 H 3.392465 3.797096 3.518728 2.209553 1.089278 12 H 2.172294 3.378574 3.993809 3.479135 2.151518 13 H 3.850911 3.319426 2.189132 1.105391 2.172334 14 H 3.397634 2.172325 1.105397 2.189125 3.319363 15 C 3.055717 2.918179 3.109973 2.744986 2.178239 16 C 2.715087 2.178603 2.745110 3.109949 2.917964 17 C 3.286189 3.669510 4.639647 4.639591 3.669265 18 H 3.880333 3.645091 3.403661 2.683483 2.356143 19 H 3.319781 2.355952 2.683153 3.403338 3.644662 20 H 4.362844 4.666777 5.613343 5.613295 4.666547 21 H 2.926848 3.685733 4.815645 4.815599 3.685543 22 O 3.450526 3.775220 4.303934 3.864035 2.812840 23 O 2.932538 2.813022 3.864019 4.303810 3.774918 6 7 8 9 10 6 C 0.000000 7 H 2.172285 0.000000 8 H 3.392441 2.494052 0.000000 9 H 3.479002 3.820501 2.595992 0.000000 10 H 2.979720 4.501267 4.217348 2.271993 0.000000 11 H 2.146671 4.283131 4.862263 4.217406 2.596017 12 H 1.086184 2.493670 4.283117 4.501318 3.820450 13 H 3.397669 4.934276 4.182339 2.892622 1.762918 14 H 3.850875 4.309775 2.497214 1.762956 2.892671 15 C 2.714931 3.846890 3.642129 4.193087 3.799202 16 C 3.055671 3.368158 2.555328 3.799368 4.193068 17 C 3.286075 3.423859 4.055155 5.601524 5.601427 18 H 3.320086 4.773456 4.421658 4.458923 3.663915 19 H 3.879976 3.961799 2.393716 3.663607 4.458598 20 H 4.362747 4.416984 4.933136 6.607514 6.607428 21 H 2.926743 2.806558 4.107065 5.645462 5.645367 22 O 2.932520 3.954280 4.450862 5.328205 4.805899 23 O 3.450347 3.134847 2.912707 4.805939 5.328069 11 12 13 14 15 11 H 0.000000 12 H 2.494041 0.000000 13 H 2.497265 4.309796 0.000000 14 H 4.182324 4.934233 2.314908 0.000000 15 C 2.555011 3.367982 2.765701 3.294840 0.000000 16 C 3.641949 3.846823 3.294843 2.765737 1.385272 17 C 4.054915 3.423707 4.962103 4.962096 2.300133 18 H 2.393917 3.962056 2.311701 3.452995 1.073053 19 H 4.421362 4.773128 3.452820 2.311372 2.255833 20 H 4.932919 4.416856 5.812251 5.812228 3.055146 21 H 4.106869 2.806409 5.343369 5.343355 2.952339 22 O 2.912506 3.134777 4.003895 4.628530 1.410079 23 O 4.450603 3.954093 4.628469 4.003816 2.283634 16 17 18 19 20 16 C 0.000000 17 C 2.300117 0.000000 18 H 2.255750 3.244891 0.000000 19 H 1.073023 3.244957 2.842173 0.000000 20 H 3.055090 1.097091 3.853069 3.853208 0.000000 21 H 2.952350 1.097835 3.919668 3.919622 1.865295 22 O 2.283634 1.453651 2.064185 3.298717 2.075452 23 O 1.410028 1.453676 3.298604 2.064177 2.075463 21 22 23 21 H 0.000000 22 O 2.083327 0.000000 23 O 2.083325 2.329315 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9491031 1.0783733 0.9917427 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 381.9758957923 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= -2.957770 -4.053180 2.736812 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.710663996750E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-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=3.40D-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=2.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.40D-05 Max=5.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.03D-07 Max=6.04D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-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 0.000529672 -0.002515517 -0.000909527 2 6 0.008159751 -0.003148060 0.006991551 3 6 -0.000326487 0.000041321 0.000157870 4 6 -0.000338266 -0.000034968 0.000160392 5 6 0.008165461 0.003138250 0.007003330 6 6 0.000536531 0.002525357 -0.000922122 7 1 -0.000528996 0.000160163 -0.000255732 8 1 0.000202759 -0.000072297 0.000083563 9 1 0.000122936 0.000065204 -0.000237430 10 1 0.000119853 -0.000064921 -0.000232498 11 1 0.000201827 0.000066382 0.000080251 12 1 -0.000529684 -0.000160331 -0.000255599 13 1 -0.000269236 0.000023100 0.000060297 14 1 -0.000267198 -0.000023930 0.000063856 15 6 -0.007932096 -0.002505953 -0.007707754 16 6 -0.007915581 0.002509972 -0.007683920 17 6 -0.000644377 -0.000002795 0.000359411 18 1 0.000618389 0.000107707 0.000986859 19 1 0.000609572 -0.000107680 0.000970220 20 1 -0.000044044 0.000000204 0.000030941 21 1 -0.000016868 -0.000000116 0.000020197 22 8 -0.000220859 0.000323694 0.000615836 23 8 -0.000233061 -0.000324786 0.000620008 ------------------------------------------------------------------- Cartesian Forces: Max 0.008165461 RMS 0.002766889 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 = 0.000019522 at pt 24 Maximum DWI gradient std dev = 0.030263542 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 0.25780 # 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 0.640739 -0.714296 1.443257 2 6 0 1.054230 -1.365468 0.311451 3 6 0 2.117859 -0.770941 -0.578183 4 6 0 2.117714 0.771306 -0.577991 5 6 0 1.053887 1.365411 0.311703 6 6 0 0.640586 0.713920 1.443407 7 1 0 0.155512 -1.244700 2.257556 8 1 0 0.880451 -2.433357 0.186700 9 1 0 3.096945 -1.134537 -0.194891 10 1 0 3.096693 1.134989 -0.194510 11 1 0 0.879954 2.433312 0.187232 12 1 0 0.155270 1.244053 2.257827 13 1 0 2.047260 1.157998 -1.610950 14 1 0 2.047378 -1.157390 -1.611232 15 6 0 -0.610681 0.687694 -0.983783 16 6 0 -0.610642 -0.687427 -0.984006 17 6 0 -2.367951 -0.000144 0.325199 18 1 0 -0.230496 1.427228 -1.660484 19 1 0 -0.230217 -1.426776 -1.660752 20 1 0 -3.413549 -0.000176 -0.006804 21 1 0 -2.199976 -0.000285 1.410072 22 8 0 -1.711980 1.165060 -0.246409 23 8 0 -1.711815 -1.165123 -0.246710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369665 0.000000 3 C 2.504258 1.508713 0.000000 4 C 2.910998 2.547137 1.542247 0.000000 5 C 2.403390 2.730879 2.547142 1.508722 0.000000 6 C 1.428216 2.403389 2.911009 2.504247 1.369676 7 H 1.086212 2.146998 3.480899 3.994351 3.377291 8 H 2.142794 1.089105 2.209038 3.519295 3.804779 9 H 2.982126 2.117168 1.112531 2.176671 3.268097 10 H 3.483366 3.268017 2.176670 1.112530 2.117168 11 H 3.397390 3.804804 3.519305 2.209046 1.089110 12 H 2.175853 3.377293 3.994359 3.480882 2.147007 13 H 3.848631 3.324096 2.189154 1.105214 2.174030 14 H 3.391882 2.174017 1.105215 2.189156 3.324037 15 C 3.069552 2.943642 3.120426 2.759674 2.215485 16 C 2.730985 2.215794 2.759779 3.120365 2.943410 17 C 3.288204 3.684510 4.640335 4.640267 3.684277 18 H 3.870192 3.652150 3.393832 2.667605 2.354355 19 H 3.301675 2.354388 2.667496 3.393629 3.651823 20 H 4.364619 4.682559 5.614003 5.613939 4.682335 21 H 2.929263 3.696018 4.815679 4.815620 3.695831 22 O 3.452859 3.790342 4.304165 3.864135 2.828719 23 O 2.931509 2.828902 3.864150 4.304044 3.790057 6 7 8 9 10 6 C 0.000000 7 H 2.175851 0.000000 8 H 3.397381 2.495372 0.000000 9 H 3.483463 3.831274 2.597189 0.000000 10 H 2.982035 4.508446 4.217836 2.269525 0.000000 11 H 2.142798 4.282386 4.866670 4.217893 2.597173 12 H 1.086210 2.488753 4.282382 4.508544 3.831165 13 H 3.391907 4.931227 4.182202 2.891846 1.762992 14 H 3.848595 4.307469 2.494468 1.762990 2.891914 15 C 2.730862 3.850646 3.651639 4.205873 3.816759 16 C 3.069476 3.377168 2.577243 3.816911 4.205810 17 C 3.288096 3.413325 4.061013 5.605571 5.605440 18 H 3.301778 4.758071 4.421585 4.447749 3.647558 19 H 3.869972 3.941455 2.379048 3.647487 4.447565 20 H 4.364523 4.406173 4.939256 6.611255 6.611134 21 H 2.929163 2.795554 4.111632 5.649762 5.649623 22 O 2.931480 3.945163 4.456107 5.330718 4.809047 23 O 3.452693 3.124835 2.918237 4.809137 5.330571 11 12 13 14 15 11 H 0.000000 12 H 2.495369 0.000000 13 H 2.494492 4.307490 0.000000 14 H 4.182164 4.931188 2.315388 0.000000 15 C 2.576907 3.377018 2.771133 3.295953 0.000000 16 C 3.651395 3.850547 3.295921 2.771163 1.375121 17 C 4.060742 3.413168 4.958231 4.958236 2.296639 18 H 2.378941 3.941514 2.294148 3.445488 1.072090 19 H 4.421290 4.757855 3.445350 2.294005 2.252559 20 H 4.938996 4.406033 5.808192 5.808189 3.046920 21 H 4.111411 2.795398 5.339214 5.339212 2.954609 22 O 2.917983 3.124749 3.999238 4.624855 1.408707 23 O 4.455817 3.944976 4.624790 3.999188 2.277872 16 17 18 19 20 16 C 0.000000 17 C 2.296630 0.000000 18 H 2.252532 3.247929 0.000000 19 H 1.072075 3.247951 2.854004 0.000000 20 H 3.046889 1.097042 3.860566 3.860613 0.000000 21 H 2.954617 1.097800 3.917265 3.917242 1.865555 22 O 2.277873 1.454213 2.064736 3.303574 2.076180 23 O 1.408681 1.454224 3.303535 2.064730 2.076188 21 22 23 21 H 0.000000 22 O 2.083290 0.000000 23 O 2.083285 2.330182 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9431920 1.0746602 0.9886917 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 381.7315109029 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= 0.000084 0.000001 0.000200 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.943003796669E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-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=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.10D-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=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.19D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.36D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.40D-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=9.69D-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 0.000809802 -0.003503226 -0.001261383 2 6 0.012839877 -0.004898670 0.010913487 3 6 -0.000217430 0.000013122 0.000393799 4 6 -0.000218998 -0.000013465 0.000393737 5 6 0.012847055 0.004900688 0.010920700 6 6 0.000809089 0.003503886 -0.001259263 7 1 -0.000812524 0.000217701 -0.000355673 8 1 0.000468203 -0.000197808 0.000240944 9 1 0.000251091 0.000118773 -0.000452077 10 1 0.000251246 -0.000118425 -0.000452198 11 1 0.000467617 0.000197563 0.000240681 12 1 -0.000812660 -0.000217716 -0.000355873 13 1 -0.000463330 0.000024033 0.000098908 14 1 -0.000463073 -0.000024099 0.000098857 15 6 -0.012475581 -0.003634640 -0.012134819 16 6 -0.012465966 0.003636167 -0.012122771 17 6 -0.001065105 -0.000001263 0.000588282 18 1 0.000831696 0.000270483 0.001223980 19 1 0.000830501 -0.000272002 0.001219307 20 1 -0.000083798 0.000000132 0.000057141 21 1 -0.000032447 0.000000142 0.000033430 22 8 -0.000644907 0.000535335 0.000984592 23 8 -0.000650358 -0.000536710 0.000986209 ------------------------------------------------------------------- Cartesian Forces: Max 0.012847055 RMS 0.004324007 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 = 0.000015858 at pt 45 Maximum DWI gradient std dev = 0.019001102 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 = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.51557 # 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 0.641622 -0.717959 1.441919 2 6 0 1.067886 -1.370609 0.323120 3 6 0 2.117804 -0.770944 -0.577686 4 6 0 2.117659 0.771309 -0.577495 5 6 0 1.067551 1.370554 0.323380 6 6 0 0.641468 0.717583 1.442071 7 1 0 0.145268 -1.242285 2.253532 8 1 0 0.887413 -2.436301 0.190549 9 1 0 3.100643 -1.133029 -0.201134 10 1 0 3.100394 1.133484 -0.200756 11 1 0 0.886909 2.436254 0.191079 12 1 0 0.145023 1.241637 2.253803 13 1 0 2.041098 1.158184 -1.609828 14 1 0 2.041218 -1.157578 -1.610110 15 6 0 -0.624047 0.683731 -0.996665 16 6 0 -0.623998 -0.683465 -0.996879 17 6 0 -2.369107 -0.000145 0.325832 18 1 0 -0.220151 1.432401 -1.647825 19 1 0 -0.219890 -1.431945 -1.648115 20 1 0 -3.414714 -0.000175 -0.006034 21 1 0 -2.200425 -0.000283 1.410545 22 8 0 -1.712627 1.165498 -0.245615 23 8 0 -1.712466 -1.165562 -0.245915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363585 0.000000 3 C 2.502144 1.507772 0.000000 4 C 2.911122 2.549694 1.542253 0.000000 5 C 2.407162 2.741163 2.549699 1.507779 0.000000 6 C 1.435542 2.407162 2.911134 2.502133 1.363593 7 H 1.086279 2.143404 3.482651 3.994946 3.376836 8 H 2.139869 1.088965 2.208497 3.520249 3.813428 9 H 2.986418 2.112673 1.113045 2.175870 3.267493 10 H 3.488808 3.267417 2.175869 1.113046 2.112669 11 H 3.402033 3.813449 3.520259 2.208505 1.088969 12 H 2.178481 3.376838 3.994956 3.482635 2.143410 13 H 3.845985 3.328397 2.189232 1.105100 2.174900 14 H 3.386298 2.174888 1.105102 2.189233 3.328342 15 C 3.084371 2.970654 3.131991 2.774946 2.252942 16 C 2.747857 2.253228 2.775041 3.131921 2.970423 17 C 3.290196 3.700148 4.641427 4.641358 3.699924 18 H 3.861763 3.660673 3.386142 2.654808 2.355345 19 H 3.286379 2.355398 2.654723 3.385955 3.660369 20 H 4.366422 4.698950 5.615125 5.615060 4.698735 21 H 2.931428 3.707040 4.816024 4.815964 3.706857 22 O 3.455093 3.806120 4.304914 3.864792 2.845205 23 O 2.931016 2.845382 3.864810 4.304796 3.805847 6 7 8 9 10 6 C 0.000000 7 H 2.178478 0.000000 8 H 3.402026 2.496468 0.000000 9 H 3.488901 3.843379 2.598138 0.000000 10 H 2.986331 4.516700 4.218266 2.266513 0.000000 11 H 2.139872 4.281985 4.872555 4.218321 2.598126 12 H 1.086277 2.483922 4.281983 4.516796 3.843276 13 H 3.386323 4.927675 4.182424 2.890798 1.763009 14 H 3.845951 4.304594 2.491741 1.763008 2.890864 15 C 2.747746 3.855537 3.664504 4.219811 3.834998 16 C 3.084286 3.386625 2.601304 3.835136 4.219740 17 C 3.290088 3.403090 4.069161 5.610640 5.610512 18 H 3.286459 4.744267 4.424158 4.438696 3.634470 19 H 3.861562 3.923285 2.369713 3.634425 4.438531 20 H 4.366325 4.395674 4.947894 6.615988 6.615869 21 H 2.931328 2.784865 4.117926 5.655259 5.655122 22 O 2.930985 3.936360 4.463564 5.334114 4.813336 23 O 3.454929 3.115172 2.926542 4.813427 5.333973 11 12 13 14 15 11 H 0.000000 12 H 2.496465 0.000000 13 H 2.491762 4.304615 0.000000 14 H 4.182385 4.927637 2.315762 0.000000 15 C 2.600974 3.386484 2.775621 3.297025 0.000000 16 C 3.664251 3.855431 3.296986 2.775646 1.367196 17 C 4.068887 3.402931 4.953626 4.953634 2.293888 18 H 2.369572 3.923321 2.278131 3.438489 1.071284 19 H 4.423868 4.744066 3.438358 2.278011 2.250292 20 H 4.947627 4.395531 5.803433 5.803433 3.039227 21 H 4.117700 2.784704 5.334344 5.334344 2.957619 22 O 2.926280 3.115085 3.993943 4.620593 1.407545 23 O 4.463272 3.936173 4.620530 3.993899 2.273360 16 17 18 19 20 16 C 0.000000 17 C 2.293882 0.000000 18 H 2.250270 3.250465 0.000000 19 H 1.071277 3.250485 2.864347 0.000000 20 H 3.039203 1.097010 3.866909 3.866949 0.000000 21 H 2.957626 1.097750 3.915061 3.915045 1.865796 22 O 2.273362 1.454731 2.065168 3.307867 2.076847 23 O 1.407525 1.454740 3.307835 2.065165 2.076853 21 22 23 21 H 0.000000 22 O 2.083233 0.000000 23 O 2.083228 2.331060 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9365012 1.0705135 0.9853451 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 381.4390399935 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= 0.000086 0.000000 0.000180 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.124548907434E-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=7.40D-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=9.20D-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=4.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.36D-08 Max=5.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.44D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-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 0.000797716 -0.003333664 -0.000939634 2 6 0.015274087 -0.005900429 0.012418729 3 6 0.000156570 -0.000042842 0.000694697 4 6 0.000156160 0.000042693 0.000694799 5 6 0.015282015 0.005902574 0.012427742 6 6 0.000797386 0.003334360 -0.000938117 7 1 -0.000916755 0.000235000 -0.000389058 8 1 0.000777187 -0.000311985 0.000449906 9 1 0.000375456 0.000156338 -0.000650833 10 1 0.000375681 -0.000156111 -0.000651153 11 1 0.000776742 0.000311843 0.000449747 12 1 -0.000916962 -0.000235154 -0.000389125 13 1 -0.000624262 0.000012106 0.000129064 14 1 -0.000623923 -0.000012254 0.000129082 15 6 -0.014689838 -0.003236361 -0.014501841 16 6 -0.014679849 0.003235958 -0.014491800 17 6 -0.001361785 -0.000001216 0.000750642 18 1 0.000761314 0.000308034 0.001164571 19 1 0.000759762 -0.000307645 0.001162793 20 1 -0.000113951 0.000000067 0.000077565 21 1 -0.000048895 0.000000130 0.000044123 22 8 -0.001154843 0.000630040 0.001178382 23 8 -0.001159013 -0.000631483 0.001179717 ------------------------------------------------------------------- Cartesian Forces: Max 0.015282015 RMS 0.005054260 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 = 0.000010558 at pt 45 Maximum DWI gradient std dev = 0.010372090 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 0.77336 # 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 0.642346 -0.720851 1.441121 2 6 0 1.081823 -1.375920 0.334433 3 6 0 2.118139 -0.770997 -0.576964 4 6 0 2.117993 0.771362 -0.576773 5 6 0 1.081495 1.375867 0.334701 6 6 0 0.642191 0.720476 1.441275 7 1 0 0.135456 -1.239994 2.249682 8 1 0 0.897014 -2.440020 0.196318 9 1 0 3.105236 -1.131370 -0.208739 10 1 0 3.104990 1.131827 -0.208365 11 1 0 0.896507 2.439972 0.196847 12 1 0 0.135209 1.239344 2.249953 13 1 0 2.033959 1.158209 -1.608502 14 1 0 2.034083 -1.157604 -1.608784 15 6 0 -0.637506 0.680814 -1.009889 16 6 0 -0.637449 -0.680549 -1.010094 17 6 0 -2.370384 -0.000146 0.326531 18 1 0 -0.212458 1.436812 -1.637543 19 1 0 -0.212212 -1.436350 -1.637847 20 1 0 -3.416049 -0.000175 -0.005126 21 1 0 -2.200993 -0.000282 1.411070 22 8 0 -1.713556 1.165930 -0.244812 23 8 0 -1.713397 -1.165995 -0.245112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359049 0.000000 3 C 2.500630 1.506827 0.000000 4 C 2.911380 2.552404 1.542359 0.000000 5 C 2.411067 2.751787 2.552409 1.506832 0.000000 6 C 1.441327 2.411068 2.911392 2.500620 1.359055 7 H 1.086378 2.140622 3.484382 3.995605 3.377110 8 H 2.137740 1.088824 2.207883 3.521566 3.822849 9 H 2.992723 2.109275 1.113472 2.174968 3.267582 10 H 3.495402 3.267511 2.174967 1.113473 2.109267 11 H 3.406409 3.822866 3.521575 2.207890 1.088827 12 H 2.180312 3.377114 3.995615 3.484368 2.140627 13 H 3.842871 3.332172 2.189291 1.105069 2.174995 14 H 3.380770 2.174984 1.105071 2.189291 3.332122 15 C 3.100022 2.998908 3.144640 2.790800 2.290411 16 C 2.765493 2.290674 2.790886 3.144562 2.998681 17 C 3.292152 3.716255 4.642990 4.642921 3.716039 18 H 3.855434 3.670874 3.380966 2.645574 2.359614 19 H 3.274485 2.359676 2.645506 3.380788 3.670585 20 H 4.368246 4.715806 5.616796 5.616732 4.715599 21 H 2.933376 3.718656 4.816760 4.816700 3.718478 22 O 3.457251 3.822390 4.306262 3.866090 2.862205 23 O 2.931050 2.862375 3.866111 4.306147 3.822128 6 7 8 9 10 6 C 0.000000 7 H 2.180309 0.000000 8 H 3.406403 2.497266 0.000000 9 H 3.495492 3.856841 2.598630 0.000000 10 H 2.992640 4.526109 4.218651 2.263197 0.000000 11 H 2.137743 4.281995 4.879992 4.218705 2.598622 12 H 1.086377 2.479338 4.281995 4.526202 3.856745 13 H 3.380794 4.923543 4.182974 2.889488 1.763005 14 H 3.842838 4.301085 2.489158 1.763004 2.889552 15 C 2.765394 3.861577 3.680936 4.234852 3.853846 16 C 3.099929 3.396543 2.627878 3.853972 4.234775 17 C 3.292045 3.393372 4.079930 5.616814 5.616689 18 H 3.274551 4.732532 4.429875 4.432170 3.625055 19 H 3.855243 3.907981 2.366832 3.625028 4.432018 20 H 4.368149 4.385716 4.959429 6.621799 6.621683 21 H 2.933275 2.774734 4.126208 5.662085 5.661951 22 O 2.931018 3.928081 4.473538 5.338505 4.818804 23 O 3.457089 3.106079 2.938068 4.818894 5.338369 11 12 13 14 15 11 H 0.000000 12 H 2.497264 0.000000 13 H 2.489177 4.301106 0.000000 14 H 4.182934 4.923508 2.315813 0.000000 15 C 2.627554 3.396411 2.779023 3.297855 0.000000 16 C 3.680676 3.861462 3.297809 2.779046 1.361363 17 C 4.079653 3.393212 4.948169 4.948180 2.291853 18 H 2.366668 3.908003 2.263814 3.432021 1.070583 19 H 4.429586 4.732338 3.431892 2.263711 2.248909 20 H 4.959158 4.385569 5.797867 5.797871 3.032094 21 H 4.125976 2.774569 5.328671 5.328675 2.961321 22 O 2.937800 3.105990 3.987929 4.615628 1.406614 23 O 4.473245 3.927893 4.615564 3.987891 2.270050 16 17 18 19 20 16 C 0.000000 17 C 2.291850 0.000000 18 H 2.248894 3.252549 0.000000 19 H 1.070578 3.252563 2.873162 0.000000 20 H 3.032077 1.097001 3.872042 3.872073 0.000000 21 H 2.961329 1.097688 3.913253 3.913239 1.866005 22 O 2.270054 1.455194 2.065519 3.311562 2.077434 23 O 1.406599 1.455201 3.311538 2.065516 2.077440 21 22 23 21 H 0.000000 22 O 2.083169 0.000000 23 O 2.083165 2.331925 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9291623 1.0659436 0.9817182 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 381.0999378071 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= 0.000091 0.000000 0.000151 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.157690034184E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-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=6.99D-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=8.61D-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=3.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-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 0.000708600 -0.002770821 -0.000530074 2 6 0.016168576 -0.006189034 0.012696808 3 6 0.000634422 -0.000098514 0.000972794 4 6 0.000634844 0.000098412 0.000972986 5 6 0.016176505 0.006191521 0.012705749 6 6 0.000708407 0.002771103 -0.000528368 7 1 -0.000908476 0.000226906 -0.000383845 8 1 0.001065871 -0.000401154 0.000656858 9 1 0.000468892 0.000171312 -0.000807575 10 1 0.000469264 -0.000171107 -0.000808044 11 1 0.001065580 0.000401084 0.000656850 12 1 -0.000908687 -0.000227123 -0.000383885 13 1 -0.000740551 -0.000007045 0.000155495 14 1 -0.000740187 0.000006872 0.000155511 15 6 -0.015440849 -0.002474664 -0.015417516 16 6 -0.015432075 0.002474656 -0.015408223 17 6 -0.001549491 -0.000001088 0.000847752 18 1 0.000544752 0.000282339 0.000938441 19 1 0.000543770 -0.000282206 0.000937257 20 1 -0.000136390 0.000000017 0.000096128 21 1 -0.000061041 0.000000114 0.000051126 22 8 -0.001634283 0.000633664 0.001211293 23 8 -0.001637452 -0.000635244 0.001212481 ------------------------------------------------------------------- Cartesian Forces: Max 0.016176505 RMS 0.005287622 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 = 0.000006429 at pt 34 Maximum DWI gradient std dev = 0.007222888 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.03116 # 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 0.642958 -0.723114 1.440716 2 6 0 1.095901 -1.381205 0.345463 3 6 0 2.118886 -0.771090 -0.576029 4 6 0 2.118742 0.771455 -0.575837 5 6 0 1.095580 1.381154 0.345739 6 6 0 0.642803 0.722738 1.440872 7 1 0 0.126253 -1.237868 2.246033 8 1 0 0.909250 -2.444412 0.204020 9 1 0 3.110589 -1.129702 -0.217597 10 1 0 3.110347 1.130161 -0.217229 11 1 0 0.908740 2.444364 0.204549 12 1 0 0.126003 1.237215 2.246303 13 1 0 2.025915 1.158038 -1.606955 14 1 0 2.026043 -1.157435 -1.607236 15 6 0 -0.650999 0.678703 -1.023299 16 6 0 -0.650935 -0.678437 -1.023496 17 6 0 -2.371774 -0.000147 0.327285 18 1 0 -0.207561 1.440445 -1.629905 19 1 0 -0.207324 -1.439981 -1.630218 20 1 0 -3.417558 -0.000175 -0.004042 21 1 0 -2.201647 -0.000281 1.411639 22 8 0 -1.714760 1.166334 -0.244042 23 8 0 -1.714603 -1.166400 -0.244340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355663 0.000000 3 C 2.499586 1.505950 0.000000 4 C 2.911728 2.555179 1.542545 0.000000 5 C 2.414909 2.762359 2.555184 1.505954 0.000000 6 C 1.445852 2.414911 2.911741 2.499576 1.355667 7 H 1.086504 2.138441 3.486044 3.996291 3.377868 8 H 2.136165 1.088694 2.207193 3.523187 3.832723 9 H 3.000753 2.106954 1.113800 2.174050 3.268334 10 H 3.503058 3.268268 2.174049 1.113801 2.106945 11 H 3.410523 3.832736 3.523195 2.207200 1.088696 12 H 2.181536 3.377872 3.996302 3.486032 2.138444 13 H 3.839219 3.335359 2.189290 1.105109 2.174469 14 H 3.375140 2.174459 1.105111 2.189290 3.335312 15 C 3.116213 3.027935 3.158198 2.807185 2.327711 16 C 2.783612 2.327954 2.807262 3.158115 3.027711 17 C 3.294088 3.732616 4.645036 4.644968 3.732409 18 H 3.851374 3.682771 3.378446 2.640131 2.367459 19 H 3.266116 2.367524 2.640073 3.378276 3.682495 20 H 4.370098 4.732939 5.619048 5.618984 4.732740 21 H 2.935151 3.730617 4.817881 4.817821 3.730444 22 O 3.459372 3.838918 4.308210 3.868043 2.879583 23 O 2.931554 2.879747 3.868065 4.308097 3.838666 6 7 8 9 10 6 C 0.000000 7 H 2.181533 0.000000 8 H 3.410519 2.497729 0.000000 9 H 3.503144 3.871361 2.598483 0.000000 10 H 3.000677 4.536523 4.218988 2.259864 0.000000 11 H 2.136168 4.282380 4.888777 4.219040 2.598480 12 H 1.086503 2.475083 4.282380 4.536613 3.871273 13 H 3.375164 4.918801 4.183805 2.888007 1.762983 14 H 3.839188 4.296900 2.486802 1.762981 2.888067 15 C 2.783523 3.868578 3.700613 4.250767 3.873150 16 C 3.116113 3.406876 2.656998 3.873263 4.250686 17 C 3.293982 3.384329 4.093256 5.623975 5.623855 18 H 3.266174 4.723101 4.438768 4.428361 3.619453 19 H 3.851190 3.895824 2.370664 3.619436 4.428218 20 H 4.370002 4.376450 4.973817 6.628585 6.628473 21 H 2.935049 2.765313 4.136399 5.670084 5.669955 22 O 2.931521 3.920458 4.485942 5.343826 4.825317 23 O 3.459212 3.097711 2.952786 4.825405 5.343694 11 12 13 14 15 11 H 0.000000 12 H 2.497728 0.000000 13 H 2.486817 4.296921 0.000000 14 H 4.183765 4.918767 2.315474 0.000000 15 C 2.656681 3.406753 2.781418 3.298324 0.000000 16 C 3.700347 3.868455 3.298271 2.781438 1.357140 17 C 4.092978 3.384167 4.941897 4.941911 2.290411 18 H 2.370486 3.895838 2.251377 3.426147 1.069981 19 H 4.438480 4.722913 3.426019 2.251286 2.248115 20 H 4.973544 4.376301 5.791562 5.791570 3.025493 21 H 4.136165 2.765143 5.322207 5.322215 2.965544 22 O 2.952515 3.097620 3.981238 4.609969 1.405921 23 O 4.485649 3.920268 4.609903 3.981205 2.267694 16 17 18 19 20 16 C 0.000000 17 C 2.290410 0.000000 18 H 2.248104 3.254184 0.000000 19 H 1.069977 3.254195 2.880426 0.000000 20 H 3.025481 1.097015 3.875938 3.875964 0.000000 21 H 2.965550 1.097618 3.911912 3.911899 1.866170 22 O 2.267699 1.455597 2.065769 3.314623 2.077947 23 O 1.405910 1.455602 3.314605 2.065767 2.077952 21 22 23 21 H 0.000000 22 O 2.083105 0.000000 23 O 2.083102 2.332735 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214346 1.0610074 0.9778648 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 380.7232883843 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= 0.000095 0.000000 0.000121 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.191353712257E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=1.19D-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=6.60D-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=3.46D-08 Max=2.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=5.48D-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 0.000616511 -0.002158791 -0.000197751 2 6 0.016116887 -0.005979709 0.012349659 3 6 0.001109377 -0.000137108 0.001194430 4 6 0.001110325 0.000137099 0.001194690 5 6 0.016124342 0.005982175 0.012358015 6 6 0.000616542 0.002158792 -0.000196065 7 1 -0.000836160 0.000205063 -0.000357120 8 1 0.001303898 -0.000457363 0.000833630 9 1 0.000525256 0.000164360 -0.000914481 10 1 0.000525690 -0.000164160 -0.000915006 11 1 0.001303747 0.000457350 0.000833736 12 1 -0.000836357 -0.000205297 -0.000357145 13 1 -0.000814472 -0.000028563 0.000178505 14 1 -0.000814107 0.000028376 0.000178520 15 6 -0.015344744 -0.001757692 -0.015395099 16 6 -0.015337273 0.001757954 -0.015386813 17 6 -0.001654268 -0.000000962 0.000897054 18 1 0.000283963 0.000232036 0.000648771 19 1 0.000283302 -0.000231995 0.000647992 20 1 -0.000152351 -0.000000019 0.000113883 21 1 -0.000066550 0.000000097 0.000054757 22 8 -0.002030596 0.000570792 0.001117358 23 8 -0.002032963 -0.000572436 0.001118480 ------------------------------------------------------------------- Cartesian Forces: Max 0.016124342 RMS 0.005232835 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 = 0.000003884 at pt 34 Maximum DWI gradient std dev = 0.005231294 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.28897 # 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 0.643499 -0.724878 1.440586 2 6 0 1.110026 -1.386306 0.356266 3 6 0 2.120049 -0.771209 -0.574898 4 6 0 2.119906 0.771573 -0.574706 5 6 0 1.109711 1.386258 0.356548 6 6 0 0.643345 0.724503 1.440743 7 1 0 0.117793 -1.235936 2.242616 8 1 0 0.924004 -2.449341 0.213572 9 1 0 3.116536 -1.128165 -0.227546 10 1 0 3.116299 1.128626 -0.227182 11 1 0 0.923494 2.449293 0.214102 12 1 0 0.117541 1.235281 2.242886 13 1 0 2.017071 1.157657 -1.605168 14 1 0 2.017202 -1.157056 -1.605449 15 6 0 -0.664495 0.677183 -1.036761 16 6 0 -0.664424 -0.676917 -1.036952 17 6 0 -2.373267 -0.000148 0.328090 18 1 0 -0.205413 1.443344 -1.624987 19 1 0 -0.205182 -1.442879 -1.625307 20 1 0 -3.419243 -0.000175 -0.002743 21 1 0 -2.202338 -0.000280 1.412241 22 8 0 -1.716229 1.166692 -0.243347 23 8 0 -1.716073 -1.166759 -0.243644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353102 0.000000 3 C 2.498904 1.505177 0.000000 4 C 2.912137 2.557931 1.542782 0.000000 5 C 2.418550 2.772564 2.557936 1.505180 0.000000 6 C 1.449380 2.418552 2.912149 2.498896 1.353105 7 H 1.086646 2.136693 3.487605 3.996980 3.378913 8 H 2.134952 1.088580 2.206430 3.525032 3.842752 9 H 3.010185 2.105601 1.114027 2.173199 3.269684 10 H 3.511647 3.269622 2.173199 1.114028 2.105591 11 H 3.414384 3.842763 3.525039 2.206437 1.088582 12 H 2.182324 3.378917 3.996992 3.487594 2.136695 13 H 3.835004 3.337919 2.189197 1.105210 2.173451 14 H 3.369297 2.173442 1.105211 2.189198 3.337876 15 C 3.132709 3.057357 3.172514 2.824056 2.364721 16 C 2.801991 2.364944 2.824124 3.172426 3.057137 17 C 3.296021 3.749074 4.647560 4.647493 3.748875 18 H 3.849620 3.696304 3.378566 2.638461 2.378926 19 H 3.261208 2.378991 2.638409 3.378401 3.696039 20 H 4.371986 4.750213 5.621887 5.621824 4.750022 21 H 2.936773 3.742714 4.819345 4.819285 3.742545 22 O 3.461499 3.855522 4.310733 3.870639 2.897243 23 O 2.932485 2.897400 3.870662 4.310623 3.855279 6 7 8 9 10 6 C 0.000000 7 H 2.182321 0.000000 8 H 3.414381 2.497869 0.000000 9 H 3.511728 3.886615 2.597553 0.000000 10 H 3.010115 4.547758 4.219273 2.256791 0.000000 11 H 2.134955 4.283099 4.898634 4.219324 2.597554 12 H 1.086645 2.471217 4.283099 4.547843 3.886536 13 H 3.369320 4.913450 4.184859 2.886460 1.762949 14 H 3.834975 4.292037 2.484737 1.762948 2.886516 15 C 2.801911 3.876379 3.723146 4.267353 3.892765 16 C 3.132604 3.417591 2.688569 3.892868 4.267269 17 C 3.295915 3.376086 4.108973 5.631970 5.631855 18 H 3.261261 4.716075 4.450717 4.427284 3.617551 19 H 3.849441 3.886896 2.381071 3.617539 4.427147 20 H 4.371891 4.367994 4.990892 6.636211 6.636104 21 H 2.936670 2.756697 4.148340 5.679035 5.678912 22 O 2.932452 3.913600 4.500589 5.349975 4.832705 23 O 3.461341 3.090201 2.970534 4.832790 5.349849 11 12 13 14 15 11 H 0.000000 12 H 2.497869 0.000000 13 H 2.484749 4.292058 0.000000 14 H 4.184820 4.913418 2.314714 0.000000 15 C 2.688260 3.417476 2.782937 3.298384 0.000000 16 C 3.722876 3.876249 3.298325 2.782956 1.354100 17 C 4.108696 3.375923 4.934882 4.934899 2.289431 18 H 2.380885 3.886905 2.240858 3.420889 1.069472 19 H 4.450431 4.715889 3.420761 2.240777 2.247669 20 H 4.990619 4.367842 5.784622 5.784633 3.019378 21 H 4.148104 2.756524 5.314977 5.314988 2.970106 22 O 2.970263 3.090109 3.973936 4.603655 1.405443 23 O 4.500297 3.913409 4.603588 3.973909 2.266048 16 17 18 19 20 16 C 0.000000 17 C 2.289432 0.000000 18 H 2.247662 3.255422 0.000000 19 H 1.069468 3.255430 2.886223 0.000000 20 H 3.019370 1.097049 3.878676 3.878698 0.000000 21 H 2.970111 1.097542 3.911076 3.911064 1.866290 22 O 2.266053 1.455937 2.065922 3.317068 2.078395 23 O 1.405435 1.455941 3.317053 2.065920 2.078398 21 22 23 21 H 0.000000 22 O 2.083049 0.000000 23 O 2.083046 2.333450 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9135359 1.0557592 0.9738327 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 380.3178087118 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= 0.000100 0.000000 0.000092 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.224215042796E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-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=6.26D-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 0.000546775 -0.001628954 0.000028594 2 6 0.015517735 -0.005466620 0.011691457 3 6 0.001522986 -0.000153721 0.001348536 4 6 0.001524245 0.000153814 0.001348836 5 6 0.015524485 0.005468868 0.011698961 6 6 0.000547039 0.001628772 0.000030164 7 1 -0.000732247 0.000176690 -0.000318995 8 1 0.001478369 -0.000481057 0.000966745 9 1 0.000547195 0.000141508 -0.000972723 10 1 0.000547638 -0.000141308 -0.000973254 11 1 0.001478333 0.000481092 0.000966937 12 1 -0.000732411 -0.000176916 -0.000319011 13 1 -0.000850334 -0.000048766 0.000198205 14 1 -0.000849990 0.000048577 0.000198214 15 6 -0.014778999 -0.001205422 -0.014792681 16 6 -0.014772873 0.001205887 -0.014785550 17 6 -0.001697489 -0.000000829 0.000913498 18 1 0.000036199 0.000177852 0.000360237 19 1 0.000035759 -0.000177862 0.000359731 20 1 -0.000163020 -0.000000043 0.000131157 21 1 -0.000064469 0.000000081 0.000055594 22 8 -0.002331610 0.000467551 0.000932121 23 8 -0.002333314 -0.000469196 0.000933229 ------------------------------------------------------------------- Cartesian Forces: Max 0.015524485 RMS 0.005015407 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 = 0.000002342 at pt 34 Maximum DWI gradient std dev = 0.003921990 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.54680 # 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 0.644003 -0.726255 1.440645 2 6 0 1.124137 -1.391109 0.366878 3 6 0 2.121616 -0.771337 -0.573594 4 6 0 2.121473 0.771702 -0.573402 5 6 0 1.123828 1.391062 0.367167 6 6 0 0.643850 0.725880 1.440803 7 1 0 0.110164 -1.234220 2.239462 8 1 0 0.941074 -2.454646 0.224816 9 1 0 3.122908 -1.126867 -0.238383 10 1 0 3.122677 1.127331 -0.238026 11 1 0 0.940563 2.454598 0.225348 12 1 0 0.109910 1.233562 2.239732 13 1 0 2.007561 1.157069 -1.603126 14 1 0 2.007696 -1.156470 -1.603407 15 6 0 -0.677981 0.676086 -1.050163 16 6 0 -0.677905 -0.675820 -1.050348 17 6 0 -2.374854 -0.000149 0.328941 18 1 0 -0.205834 1.445591 -1.622700 19 1 0 -0.205608 -1.445125 -1.623024 20 1 0 -3.421104 -0.000176 -0.001190 21 1 0 -2.203000 -0.000279 1.412866 22 8 0 -1.717952 1.166987 -0.242769 23 8 0 -1.717797 -1.167055 -0.243066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351124 0.000000 3 C 2.498505 1.504516 0.000000 4 C 2.912589 2.560577 1.543039 0.000000 5 C 2.421904 2.782171 2.560582 1.504517 0.000000 6 C 1.452134 2.421907 2.912601 2.498498 1.351126 7 H 1.086794 2.135258 3.489052 3.997660 3.380105 8 H 2.133970 1.088487 2.205599 3.527012 3.852679 9 H 3.020695 2.105054 1.114161 2.172481 3.271541 10 H 3.521014 3.271484 2.172480 1.114162 2.105043 11 H 3.417999 3.852687 3.527018 2.205605 1.088489 12 H 2.182814 3.380109 3.997672 3.489043 2.135260 13 H 3.830240 3.339845 2.188995 1.105359 2.172048 14 H 3.363182 2.172039 1.105360 2.188996 3.339806 15 C 3.149337 3.086896 3.187459 2.841371 2.401361 16 C 2.820466 2.401567 2.841432 3.187368 3.086680 17 C 3.297971 3.765521 4.650541 4.650476 3.765329 18 H 3.850093 3.711349 3.381186 2.640363 2.393856 19 H 3.259552 2.393919 2.640315 3.381026 3.711094 20 H 4.373920 4.767535 5.625307 5.625245 4.767351 21 H 2.938238 3.754776 4.821084 4.821025 3.754611 22 O 3.463680 3.872079 4.313795 3.873856 2.915124 23 O 2.933818 2.915274 3.873878 4.313687 3.871845 6 7 8 9 10 6 C 0.000000 7 H 2.182811 0.000000 8 H 3.417998 2.497729 0.000000 9 H 3.521089 3.902291 2.595756 0.000000 10 H 3.020631 4.559616 4.219499 2.254199 0.000000 11 H 2.133972 4.284109 4.909244 4.219547 2.595761 12 H 1.086794 2.467781 4.284110 4.559697 3.902221 13 H 3.363204 4.907531 4.186079 2.884942 1.762914 14 H 3.830213 4.286527 2.483010 1.762913 2.884995 15 C 2.820395 3.884852 3.748118 4.284435 3.912568 16 C 3.149226 3.428660 2.722381 3.912661 4.284349 17 C 3.297866 3.368729 4.126836 5.640633 5.640523 18 H 3.259601 4.711426 4.465485 4.428815 3.619060 19 H 3.849918 3.881107 2.397607 3.619052 4.428683 20 H 4.373825 4.360417 5.010399 6.644531 6.644428 21 H 2.938136 2.748927 4.161800 5.688684 5.688566 22 O 2.933785 3.907591 4.517220 5.356839 4.840794 23 O 3.463523 3.083650 2.991053 4.840875 5.356718 11 12 13 14 15 11 H 0.000000 12 H 2.497730 0.000000 13 H 2.483020 4.286548 0.000000 14 H 4.186041 4.907501 2.313540 0.000000 15 C 2.722080 3.428551 2.783748 3.298060 0.000000 16 C 3.747847 3.884716 3.297996 2.783766 1.351905 17 C 4.126560 3.368563 4.927230 4.927250 2.288798 18 H 2.397417 3.881112 2.232207 3.416257 1.069046 19 H 4.465202 4.711242 3.416128 2.232134 2.247408 20 H 5.010127 4.360264 5.777181 5.777196 3.013702 21 H 4.161563 2.748750 5.307023 5.307037 2.974839 22 O 2.990782 3.083557 3.966122 4.596765 1.405137 23 O 4.516931 3.907398 4.596696 3.966099 2.264904 16 17 18 19 20 16 C 0.000000 17 C 2.288799 0.000000 18 H 2.247403 3.256334 0.000000 19 H 1.069043 3.256340 2.890716 0.000000 20 H 3.013696 1.097099 3.880399 3.880417 0.000000 21 H 2.974843 1.097464 3.910738 3.910726 1.866369 22 O 2.264910 1.456220 2.065994 3.318949 2.078787 23 O 1.405131 1.456223 3.318937 2.065992 2.078789 21 22 23 21 H 0.000000 22 O 2.083005 0.000000 23 O 2.083002 2.334042 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9056350 1.0502470 0.9696608 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 379.8911066573 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= 0.000106 0.000000 0.000067 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.255547759230E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=5.96D-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=9.34D-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 0.000503728 -0.001209764 0.000170477 2 6 0.014626814 -0.004801665 0.010885226 3 6 0.001850579 -0.000150752 0.001436993 4 6 0.001851989 0.000150938 0.001437310 5 6 0.014632773 0.004803604 0.010891776 6 6 0.000504203 0.001209472 0.000171880 7 1 -0.000617753 0.000146368 -0.000275976 8 1 0.001587884 -0.000476325 0.001053050 9 1 0.000541962 0.000110548 -0.000988727 10 1 0.000542382 -0.000110349 -0.000989227 11 1 0.001587941 0.000476397 0.001053301 12 1 -0.000617875 -0.000146570 -0.000275985 13 1 -0.000853609 -0.000065249 0.000214412 14 1 -0.000853301 0.000065067 0.000214415 15 6 -0.013965996 -0.000814381 -0.013855047 16 6 -0.013961141 0.000814968 -0.013849135 17 6 -0.001695245 -0.000000706 0.000908317 18 1 -0.000171768 0.000129869 0.000107618 19 1 -0.000172057 -0.000129896 0.000107304 20 1 -0.000169463 -0.000000057 0.000148010 21 1 -0.000055118 0.000000067 0.000054278 22 8 -0.002547883 0.000348548 0.000689299 23 8 -0.002549045 -0.000350130 0.000690433 ------------------------------------------------------------------- Cartesian Forces: Max 0.014632773 RMS 0.004711598 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 = 0.000001395 at pt 34 Maximum DWI gradient std dev = 0.003066112 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.80464 # 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 0.644503 -0.727334 1.440838 2 6 0 1.138207 -1.395538 0.377323 3 6 0 2.123564 -0.771462 -0.572143 4 6 0 2.123423 0.771826 -0.571950 5 6 0 1.137903 1.395493 0.377619 6 6 0 0.644349 0.726958 1.440998 7 1 0 0.103407 -1.232730 2.236594 8 1 0 0.960195 -2.460161 0.237546 9 1 0 3.129559 -1.125874 -0.249903 10 1 0 3.129332 1.126340 -0.249551 11 1 0 0.959685 2.460115 0.238082 12 1 0 0.103153 1.232070 2.236864 13 1 0 1.997541 1.156293 -1.600818 14 1 0 1.997680 -1.155696 -1.601099 15 6 0 -0.691456 0.675287 -1.063418 16 6 0 -0.691376 -0.675020 -1.063598 17 6 0 -2.376526 -0.000149 0.329836 18 1 0 -0.208575 1.447286 -1.622838 19 1 0 -0.208351 -1.446820 -1.623164 20 1 0 -3.423141 -0.000176 0.000662 21 1 0 -2.203558 -0.000278 1.413504 22 8 0 -1.719924 1.167213 -0.242347 23 8 0 -1.719770 -1.167282 -0.242643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349557 0.000000 3 C 2.498332 1.503956 0.000000 4 C 2.913074 2.563053 1.543288 0.000000 5 C 2.424928 2.791031 2.563058 1.503958 0.000000 6 C 1.454292 2.424931 2.913086 2.498326 1.349559 7 H 1.086939 2.134058 3.490387 3.998328 3.381350 8 H 2.133135 1.088416 2.204706 3.529041 3.862288 9 H 3.031987 2.105140 1.114214 2.171932 3.273800 10 H 3.530991 3.273747 2.171932 1.114215 2.105130 11 H 3.421372 3.862294 3.529046 2.204712 1.088417 12 H 2.183113 3.381354 3.998340 3.490380 2.134060 13 H 3.824976 3.341159 2.188674 1.105546 2.170347 14 H 3.356779 2.170339 1.105547 2.188676 3.341123 15 C 3.165980 3.116363 3.202931 2.859091 2.437589 16 C 2.838927 2.437780 2.859145 3.202838 3.116150 17 C 3.299960 3.781892 4.653955 4.653891 3.781708 18 H 3.852638 3.727749 3.386100 2.645529 2.411952 19 H 3.260848 2.412011 2.645483 3.385943 3.727503 20 H 4.375911 4.784852 5.629292 5.629231 4.784675 21 H 2.939525 3.766671 4.823017 4.822959 3.766510 22 O 3.465968 3.888521 4.317363 3.877665 2.933197 23 O 2.935549 2.933341 3.877687 4.317258 3.888295 6 7 8 9 10 6 C 0.000000 7 H 2.183110 0.000000 8 H 3.421372 2.497372 0.000000 9 H 3.531062 3.918122 2.593081 0.000000 10 H 3.031930 4.571909 4.219646 2.252213 0.000000 11 H 2.133137 4.285366 4.920276 4.219691 2.593089 12 H 1.086938 2.464800 4.285367 4.571985 3.918061 13 H 3.356799 4.901113 4.187411 2.883526 1.762887 14 H 3.824950 4.280431 2.481657 1.762887 2.883575 15 C 2.838863 3.893895 3.775115 4.301876 3.932461 16 C 3.165865 3.440056 2.758149 3.932545 4.301788 17 C 3.299857 3.362299 4.146551 5.649807 5.649703 18 H 3.260896 4.709037 4.482766 4.432746 3.623609 19 H 3.852467 3.878242 2.419629 3.623602 4.432617 20 H 4.375817 4.353749 5.032025 6.653410 6.653312 21 H 2.939422 2.741989 4.176509 5.698774 5.698661 22 O 2.935518 3.902488 4.535546 5.364307 4.849434 23 O 3.465812 3.078129 3.014022 4.849511 5.364191 11 12 13 14 15 11 H 0.000000 12 H 2.497373 0.000000 13 H 2.481663 4.280451 0.000000 14 H 4.187374 4.901083 2.311989 0.000000 15 C 2.757857 3.439953 2.784038 3.297430 0.000000 16 C 3.774843 3.893754 3.297361 2.784057 1.350307 17 C 4.146278 3.362132 4.919070 4.919093 2.288413 18 H 2.419437 3.878246 2.225333 3.412264 1.068694 19 H 4.482487 4.708854 3.412134 2.225267 2.247230 20 H 5.031756 4.353594 5.769399 5.769416 3.008426 21 H 4.176273 2.741809 5.298399 5.298416 2.979595 22 O 3.013754 3.078036 3.957918 4.589411 1.404954 23 O 4.535260 3.902294 4.589340 3.957899 2.264103 16 17 18 19 20 16 C 0.000000 17 C 2.288414 0.000000 18 H 2.247227 3.256995 0.000000 19 H 1.068692 3.257000 2.894106 0.000000 20 H 3.008423 1.097160 3.881281 3.881297 0.000000 21 H 2.979598 1.097385 3.910853 3.910842 1.866415 22 O 2.264109 1.456453 2.066004 3.320343 2.079135 23 O 1.404949 1.456455 3.320333 2.066003 2.079136 21 22 23 21 H 0.000000 22 O 2.082974 0.000000 23 O 2.082972 2.334495 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978527 1.0445093 0.9653768 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 379.4492499647 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= 0.000114 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.284972945575E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=5.71D-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 0.000486096 -0.000891923 0.000256237 2 6 0.013600946 -0.004090168 0.010021094 3 6 0.002088474 -0.000134021 0.001468395 4 6 0.002089910 0.000134276 0.001468702 5 6 0.013606120 0.004091769 0.010026696 6 6 0.000486740 0.000891574 0.000257468 7 1 -0.000505613 0.000117018 -0.000232494 8 1 0.001637597 -0.000449144 0.001095611 9 1 0.000517879 0.000078396 -0.000971058 10 1 0.000518257 -0.000078199 -0.000971503 11 1 0.001637721 0.000449243 0.001095895 12 1 -0.000505687 -0.000117190 -0.000232497 13 1 -0.000830311 -0.000076781 0.000226934 14 1 -0.000830051 0.000076611 0.000226929 15 6 -0.013034640 -0.000547946 -0.012746802 16 6 -0.013030894 0.000548579 -0.012742032 17 6 -0.001659277 -0.000000589 0.000889248 18 1 -0.000331857 0.000091638 -0.000094425 19 1 -0.000332045 -0.000091669 -0.000094615 20 1 -0.000172540 -0.000000068 0.000164427 21 1 -0.000039625 0.000000058 0.000051350 22 8 -0.002698244 0.000233261 0.000417644 23 8 -0.002698958 -0.000234726 0.000418796 ------------------------------------------------------------------- Cartesian Forces: Max 0.013606120 RMS 0.004368185 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 = 0.000000800 at pt 34 Maximum DWI gradient std dev = 0.002548671 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.06249 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645028 -0.728183 1.441135 2 6 0 1.152225 -1.399551 0.387619 3 6 0 2.125869 -0.771572 -0.570569 4 6 0 2.125730 0.771937 -0.570376 5 6 0 1.151927 1.399507 0.387920 6 6 0 0.644875 0.727807 1.441296 7 1 0 0.097526 -1.231470 2.234025 8 1 0 0.981072 -2.465726 0.251538 9 1 0 3.136370 -1.125203 -0.261906 10 1 0 3.136148 1.125672 -0.261559 11 1 0 0.980564 2.465680 0.252077 12 1 0 0.097271 1.230808 2.234296 13 1 0 1.987175 1.155360 -1.598236 14 1 0 1.987316 -1.154765 -1.598516 15 6 0 -0.704922 0.674699 -1.076464 16 6 0 -0.704838 -0.674432 -1.076639 17 6 0 -2.378275 -0.000150 0.330776 18 1 0 -0.213357 1.448536 -1.625127 19 1 0 -0.213135 -1.448070 -1.625455 20 1 0 -3.425356 -0.000177 0.002863 21 1 0 -2.203929 -0.000278 1.414145 22 8 0 -1.722148 1.167369 -0.242115 23 8 0 -1.721994 -1.167439 -0.242411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348288 0.000000 3 C 2.498345 1.503484 0.000000 4 C 2.913591 2.565311 1.543508 0.000000 5 C 2.427606 2.799058 2.565316 1.503485 0.000000 6 C 1.455989 2.427610 2.913602 2.498340 1.348289 7 H 1.087074 2.133040 3.491623 3.998989 3.382589 8 H 2.132399 1.088366 2.203765 3.531040 3.871410 9 H 3.043807 2.105702 1.114199 2.171563 3.276347 10 H 3.541415 3.276298 2.171562 1.114200 2.105693 11 H 3.424500 3.871414 3.531044 2.203770 1.088367 12 H 2.183297 3.382592 3.999000 3.491617 2.133041 13 H 3.819276 3.341905 2.188242 1.105761 2.168424 14 H 3.350103 2.168416 1.105762 2.188244 3.341872 15 C 3.182569 3.145639 3.218852 2.877181 2.473389 16 C 2.857309 2.473567 2.877229 3.218757 3.145430 17 C 3.302013 3.798155 4.657771 4.657709 3.797977 18 H 3.857057 3.745338 3.393074 2.653604 2.432850 19 H 3.264760 2.432906 2.653560 3.392921 3.745099 20 H 4.377972 4.802139 5.633825 5.633766 4.801969 21 H 2.940600 3.778292 4.825053 4.824996 3.778135 22 O 3.468425 3.904826 4.321413 3.882047 2.951464 23 O 2.937697 2.951601 3.882068 4.321310 3.904607 6 7 8 9 10 6 C 0.000000 7 H 2.183295 0.000000 8 H 3.424500 2.496858 0.000000 9 H 3.541481 3.933896 2.589582 0.000000 10 H 3.043756 4.584461 4.219687 2.250874 0.000000 11 H 2.132400 4.286816 4.931406 4.219729 2.589592 12 H 1.087074 2.462278 4.286817 4.584532 3.933843 13 H 3.350123 4.894278 4.188815 2.882255 1.762875 14 H 3.819251 4.273823 2.480694 1.762874 2.882301 15 C 2.857252 3.903427 3.803739 4.319568 3.952374 16 C 3.182451 3.451750 2.795547 3.952450 4.319479 17 C 3.301910 3.356799 4.167800 5.659357 5.659257 18 H 3.264807 4.708730 4.502219 4.438825 3.630804 19 H 3.856888 3.878017 2.446397 3.630798 4.438700 20 H 4.377880 4.347973 5.055431 6.662735 6.662642 21 H 2.940498 2.735825 4.192174 5.709063 5.708955 22 O 2.937667 3.898322 4.555269 5.372288 4.858514 23 O 3.468270 3.073677 3.039095 4.858587 5.372176 11 12 13 14 15 11 H 0.000000 12 H 2.496859 0.000000 13 H 2.480698 4.273842 0.000000 14 H 4.188779 4.894249 2.310125 0.000000 15 C 2.795264 3.451652 2.784001 3.296607 0.000000 16 C 3.803468 3.903282 3.296534 2.784020 1.349131 17 C 4.167531 3.356631 4.910544 4.910569 2.288200 18 H 2.446206 3.878020 2.220138 3.408936 1.068406 19 H 4.501943 4.708548 3.408805 2.220077 2.247086 20 H 5.055165 4.347818 5.761448 5.761468 3.003527 21 H 4.191938 2.735643 5.289167 5.289187 2.984251 22 O 3.038831 3.073585 3.949466 4.581731 1.404853 23 O 4.554986 3.898127 4.581659 3.949452 2.263528 16 17 18 19 20 16 C 0.000000 17 C 2.288201 0.000000 18 H 2.247084 3.257471 0.000000 19 H 1.068404 3.257475 2.896606 0.000000 20 H 3.003526 1.097227 3.881503 3.881518 0.000000 21 H 2.984252 1.097308 3.911344 3.911334 1.866440 22 O 2.263533 1.456642 2.065969 3.321336 2.079446 23 O 1.404849 1.456644 3.321328 2.065968 2.079448 21 22 23 21 H 0.000000 22 O 2.082957 0.000000 23 O 2.082955 2.334809 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8902695 1.0385749 0.9609980 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 378.9967690670 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 0.000036 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.312315834129E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=8.44D-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= 16 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 0.000491969 -0.000656016 0.000308174 2 6 0.012532527 -0.003398720 0.009151090 3 6 0.002244328 -0.000110070 0.001454794 4 6 0.002245715 0.000110376 0.001455084 5 6 0.012536962 0.003400011 0.009155800 6 6 0.000492746 0.000655645 0.000309231 7 1 -0.000403050 0.000090462 -0.000191512 8 1 0.001636017 -0.000406090 0.001100736 9 1 0.000482383 0.000049783 -0.000928453 10 1 0.000482711 -0.000049593 -0.000928835 11 1 0.001636189 0.000406199 0.001101037 12 1 -0.000403079 -0.000090601 -0.000191505 13 1 -0.000786620 -0.000083063 0.000235654 14 1 -0.000786407 0.000082908 0.000235644 15 6 -0.012059540 -0.000369239 -0.011575871 16 6 -0.012056719 0.000369863 -0.011572158 17 6 -0.001598446 -0.000000495 0.000861600 18 1 -0.000445953 0.000063226 -0.000243991 19 1 -0.000446078 -0.000063248 -0.000244102 20 1 -0.000172949 -0.000000072 0.000180333 21 1 -0.000019543 0.000000050 0.000047264 22 8 -0.002801396 0.000134189 0.000139404 23 8 -0.002801766 -0.000135506 0.000140582 ------------------------------------------------------------------- Cartesian Forces: Max 0.012536962 RMS 0.004013604 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 = 0.000000419 at pt 34 Maximum DWI gradient std dev = 0.002304404 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.32035 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645611 -0.728853 1.441518 2 6 0 1.166195 -1.403130 0.397777 3 6 0 2.128510 -0.771660 -0.568894 4 6 0 2.128372 0.772025 -0.568700 5 6 0 1.165901 1.403088 0.398082 6 6 0 0.645459 0.728476 1.441680 7 1 0 0.092494 -1.230432 2.231756 8 1 0 1.003397 -2.471193 0.266561 9 1 0 3.143257 -1.124837 -0.274210 10 1 0 3.143040 1.125309 -0.273867 11 1 0 1.002892 2.471149 0.267105 12 1 0 0.092238 1.229768 2.232027 13 1 0 1.976625 1.154310 -1.595376 14 1 0 1.976769 -1.153717 -1.595656 15 6 0 -0.718384 0.674261 -1.089260 16 6 0 -0.718298 -0.673993 -1.089431 17 6 0 -2.380092 -0.000150 0.331761 18 1 0 -0.219911 1.449440 -1.629271 19 1 0 -0.219691 -1.448974 -1.629601 20 1 0 -3.427752 -0.000178 0.005468 21 1 0 -2.204032 -0.000277 1.414778 22 8 0 -1.724637 1.167461 -0.242104 23 8 0 -1.724483 -1.167533 -0.242398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347239 0.000000 3 C 2.498515 1.503082 0.000000 4 C 2.914137 2.567326 1.543685 0.000000 5 C 2.429945 2.806218 2.567331 1.503083 0.000000 6 C 1.457330 2.429948 2.914147 2.498510 1.347240 7 H 1.087196 2.132168 3.492774 3.999649 3.383783 8 H 2.131732 1.088338 2.202788 3.532944 3.879918 9 H 3.055939 2.106606 1.114130 2.171360 3.279073 10 H 3.552128 3.279028 2.171360 1.114130 2.106598 11 H 3.427376 3.879920 3.532947 2.202793 1.088338 12 H 2.183420 3.383786 3.999659 3.492770 2.132169 13 H 3.813217 3.342148 2.187714 1.105998 2.166342 14 H 3.343189 2.166336 1.105999 2.187716 3.342117 15 C 3.199070 3.174661 3.235163 2.895611 2.508766 16 C 2.875580 2.508932 2.895654 3.235067 3.174456 17 C 3.304155 3.814297 4.661963 4.661902 3.814124 18 H 3.863138 3.763957 3.401877 2.664232 2.456173 19 H 3.270946 2.456225 2.664189 3.401727 3.763725 20 H 4.380124 4.819391 5.638893 5.638837 4.819227 21 H 2.941429 3.789554 4.827101 4.827045 3.789400 22 O 3.471118 3.921007 4.325936 3.886992 2.969944 23 O 2.940299 2.970075 3.887013 4.325835 3.920794 6 7 8 9 10 6 C 0.000000 7 H 2.183418 0.000000 8 H 3.427376 2.496242 0.000000 9 H 3.552188 3.949452 2.585364 0.000000 10 H 3.055894 4.597118 4.219593 2.250147 0.000000 11 H 2.131734 4.288400 4.942342 4.219633 2.585376 12 H 1.087196 2.460200 4.288400 4.597184 3.949406 13 H 3.343208 4.887114 4.190257 2.881150 1.762881 14 H 3.813193 4.266785 2.480131 1.762880 2.881192 15 C 2.875529 3.913378 3.833623 4.337434 3.972267 16 C 3.198949 3.463710 2.834233 3.972336 4.337345 17 C 3.304054 3.352201 4.190262 5.669171 5.669076 18 H 3.270993 4.710291 4.523497 4.446796 3.640277 19 H 3.862970 3.880115 2.477157 3.640271 4.446674 20 H 4.380033 4.343042 5.080272 6.672423 6.672335 21 H 2.941328 2.730342 4.208495 5.719337 5.719235 22 O 2.940270 3.895104 4.576102 5.380711 4.867962 23 O 3.470964 3.070309 3.065925 4.868031 5.380603 11 12 13 14 15 11 H 0.000000 12 H 2.496243 0.000000 13 H 2.480132 4.266804 0.000000 14 H 4.190222 4.887086 2.308027 0.000000 15 C 2.833959 3.463617 2.783824 3.295724 0.000000 16 C 3.833354 3.913228 3.295646 2.783844 1.348254 17 C 4.189997 3.352033 4.901797 4.901825 2.288101 18 H 2.476970 3.880118 2.216534 3.406312 1.068171 19 H 4.523225 4.710109 3.406181 2.216477 2.246952 20 H 5.080011 4.342887 5.753506 5.753529 2.998995 21 H 4.208261 2.730159 5.279393 5.279416 2.988705 22 O 3.065665 3.070218 3.940921 4.573880 1.404800 23 O 4.575824 3.894907 4.573806 3.940909 2.263098 16 17 18 19 20 16 C 0.000000 17 C 2.288102 0.000000 18 H 2.246950 3.257812 0.000000 19 H 1.068170 3.257815 2.898414 0.000000 20 H 2.998995 1.097296 3.881238 3.881251 0.000000 21 H 2.988705 1.097233 3.912116 3.912106 1.866452 22 O 2.263103 1.456798 2.065901 3.322009 2.079730 23 O 1.404797 1.456799 3.322002 2.065899 2.079730 21 22 23 21 H 0.000000 22 O 2.082952 0.000000 23 O 2.082951 2.334994 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8829343 1.0324639 0.9565324 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 378.5368260786 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= 0.000134 0.000000 0.000029 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.337523739310E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=4.76D-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=1.96D-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 0.000519619 -0.000482816 0.000340985 2 6 0.011473434 -0.002765212 0.008305122 3 6 0.002330800 -0.000084510 0.001409270 4 6 0.002332089 0.000084841 0.001409536 5 6 0.011477211 0.002766238 0.008309038 6 6 0.000520481 0.000482447 0.000341881 7 1 -0.000313333 0.000067696 -0.000154763 8 1 0.001593014 -0.000353503 0.001075938 9 1 0.000441263 0.000027055 -0.000868711 10 1 0.000441543 -0.000026874 -0.000869027 11 1 0.001593217 0.000353611 0.001076240 12 1 -0.000313322 -0.000067804 -0.000154743 13 1 -0.000728445 -0.000084526 0.000240647 14 1 -0.000728279 0.000084386 0.000240634 15 6 -0.011084153 -0.000249792 -0.010410640 16 6 -0.011082081 0.000250372 -0.010407844 17 6 -0.001519833 -0.000000420 0.000829097 18 1 -0.000520444 0.000043096 -0.000346246 19 1 -0.000520530 -0.000043105 -0.000346313 20 1 -0.000171258 -0.000000074 0.000195595 21 1 0.000003461 0.000000046 0.000042410 22 8 -0.002872175 0.000057183 -0.000129648 23 8 -0.002872280 -0.000058334 -0.000128458 ------------------------------------------------------------------- Cartesian Forces: Max 0.011477211 RMS 0.003664672 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 = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002272097 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.57822 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646291 -0.729384 1.441981 2 6 0 1.180124 -1.406279 0.407807 3 6 0 2.131465 -0.771723 -0.567134 4 6 0 2.131329 0.772089 -0.566940 5 6 0 1.179834 1.406238 0.408117 6 6 0 0.646140 0.729007 1.442144 7 1 0 0.088267 -1.229599 2.229777 8 1 0 1.026864 -2.476438 0.282397 9 1 0 3.150165 -1.124738 -0.286652 10 1 0 3.149952 1.125212 -0.286314 11 1 0 1.026361 2.476395 0.282945 12 1 0 0.088012 1.228934 2.230048 13 1 0 1.966049 1.153185 -1.592235 14 1 0 1.966196 -1.152594 -1.592515 15 6 0 -0.731850 0.673931 -1.101780 16 6 0 -0.731762 -0.673662 -1.101948 17 6 0 -2.381968 -0.000151 0.332795 18 1 0 -0.227994 1.450082 -1.634981 19 1 0 -0.227776 -1.449617 -1.635311 20 1 0 -3.430332 -0.000179 0.008535 21 1 0 -2.203785 -0.000276 1.415394 22 8 0 -1.727409 1.167499 -0.242339 23 8 0 -1.727256 -1.167571 -0.242632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346358 0.000000 3 C 2.498815 1.502738 0.000000 4 C 2.914708 2.569087 1.543812 0.000000 5 C 2.431959 2.812517 2.569091 1.502739 0.000000 6 C 1.458391 2.431961 2.914717 2.498812 1.346359 7 H 1.087303 2.131418 3.493854 4.000310 3.384908 8 H 2.131119 1.088328 2.201795 3.534706 3.887721 9 H 3.068202 2.107748 1.114019 2.171299 3.281881 10 H 3.562983 3.281840 2.171299 1.114020 2.107741 11 H 3.429990 3.887723 3.534708 2.201799 1.088328 12 H 2.183514 3.384910 4.000319 3.493851 2.131418 13 H 3.806875 3.341961 2.187114 1.106247 2.164158 14 H 3.336079 2.164152 1.106247 2.187116 3.341932 15 C 3.215476 3.203400 3.251821 2.914358 2.543737 16 C 2.893735 2.543893 2.914397 3.251725 3.203198 17 C 3.306421 3.830316 4.666506 4.666447 3.830149 18 H 3.870677 3.783461 3.412296 2.677086 2.481562 19 H 3.279093 2.481610 2.677043 3.412149 3.783235 20 H 4.382391 4.836614 5.644489 5.644434 4.836456 21 H 2.941978 3.800383 4.829072 4.829017 3.800232 22 O 3.474125 3.937102 4.330934 3.892503 2.988671 23 O 2.943408 2.988797 3.892522 4.330835 3.936895 6 7 8 9 10 6 C 0.000000 7 H 2.183512 0.000000 8 H 3.429991 2.495568 0.000000 9 H 3.563039 3.964673 2.580566 0.000000 10 H 3.068162 4.609746 4.219339 2.249950 0.000000 11 H 2.131120 4.290054 4.952833 4.219377 2.580579 12 H 1.087303 2.458534 4.290055 4.609808 3.964632 13 H 3.336097 4.879703 4.191716 2.880210 1.762907 14 H 3.806852 4.259397 2.479961 1.762906 2.880250 15 C 2.893689 3.923684 3.864434 4.355421 3.992121 16 C 3.215353 3.475903 2.873878 3.992184 4.355331 17 C 3.306322 3.348454 4.213629 5.679164 5.679074 18 H 3.279139 4.713498 4.546269 4.456417 3.651707 19 H 3.870511 3.884224 2.511192 3.651700 4.456297 20 H 4.382302 4.338886 5.106217 6.682418 6.682333 21 H 2.941877 2.725428 4.225180 5.729411 5.729313 22 O 2.943381 3.892829 4.597787 5.389531 4.877743 23 O 3.473973 3.068025 3.094182 4.877808 5.389427 11 12 13 14 15 11 H 0.000000 12 H 2.495569 0.000000 13 H 2.479960 4.259414 0.000000 14 H 4.191682 4.879676 2.305779 0.000000 15 C 2.873612 3.475814 2.783683 3.294915 0.000000 16 C 3.864167 3.923532 3.294835 2.783704 1.347594 17 C 4.213368 3.348286 4.892973 4.893002 2.288074 18 H 2.511009 3.884226 2.214453 3.404437 1.067982 19 H 4.546002 4.713317 3.404306 2.214399 2.246821 20 H 5.105961 4.338731 5.745750 5.745775 2.994833 21 H 4.224948 2.725244 5.269139 5.269164 2.992876 22 O 3.093927 3.067935 3.932437 4.566019 1.404773 23 O 4.597513 3.892632 4.565944 3.932429 2.262764 16 17 18 19 20 16 C 0.000000 17 C 2.288075 0.000000 18 H 2.246819 3.258055 0.000000 19 H 1.067981 3.258057 2.899699 0.000000 20 H 2.994834 1.097366 3.880640 3.880653 0.000000 21 H 2.992876 1.097164 3.913064 3.913055 1.866459 22 O 2.262768 1.456926 2.065805 3.322434 2.079989 23 O 1.404770 1.456926 3.322429 2.065804 2.079990 21 22 23 21 H 0.000000 22 O 2.082957 0.000000 23 O 2.082956 2.335071 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8758733 1.0261889 0.9519805 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 378.0714517810 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 0.000028 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.360618300134E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=1.54D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.46D-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 0.000567033 -0.000356214 0.000363651 2 6 0.010450984 -0.002207986 0.007499200 3 6 0.002361809 -0.000061264 0.001344222 4 6 0.002362970 0.000061597 0.001344460 5 6 0.010454186 0.002208784 0.007502429 6 6 0.000567942 0.000355871 0.000364421 7 1 -0.000237114 0.000049076 -0.000122952 8 1 0.001518539 -0.000296922 0.001028660 9 1 0.000398577 0.000010671 -0.000798243 10 1 0.000398808 -0.000010503 -0.000798496 11 1 0.001518757 0.000297025 0.001028949 12 1 -0.000237066 -0.000049157 -0.000122921 13 1 -0.000661077 -0.000082081 0.000242129 14 1 -0.000660955 0.000081957 0.000242113 15 6 -0.010134140 -0.000169647 -0.009292403 16 6 -0.010132667 0.000170160 -0.009290368 17 6 -0.001429347 -0.000000357 0.000794420 18 1 -0.000563025 0.000029260 -0.000409439 19 1 -0.000563088 -0.000029260 -0.000409484 20 1 -0.000167895 -0.000000074 0.000210015 21 1 0.000027823 0.000000042 0.000037074 22 8 -0.002920578 0.000002933 -0.000379306 23 8 -0.002920475 -0.000003913 -0.000378133 ------------------------------------------------------------------- Cartesian Forces: Max 0.010454186 RMS 0.003330891 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 = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002388234 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.83610 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647110 -0.729805 1.442525 2 6 0 1.194019 -1.409012 0.417715 3 6 0 2.134721 -0.771762 -0.565298 4 6 0 2.134586 0.772128 -0.565104 5 6 0 1.193734 1.408972 0.418030 6 6 0 0.646961 0.729427 1.442689 7 1 0 0.084800 -1.228951 2.228074 8 1 0 1.051179 -2.481362 0.298840 9 1 0 3.157063 -1.124853 -0.299087 10 1 0 3.156854 1.125331 -0.298752 11 1 0 1.050680 2.481320 0.299393 12 1 0 0.084546 1.228285 2.228346 13 1 0 1.955593 1.152026 -1.588816 14 1 0 1.955741 -1.151436 -1.589096 15 6 0 -0.745325 0.673680 -1.114010 16 6 0 -0.745234 -0.673411 -1.114175 17 6 0 -2.383896 -0.000151 0.333882 18 1 0 -0.237395 1.450531 -1.641994 19 1 0 -0.237177 -1.450065 -1.642325 20 1 0 -3.433102 -0.000181 0.012131 21 1 0 -2.203106 -0.000276 1.415984 22 8 0 -1.730494 1.167494 -0.242844 23 8 0 -1.730340 -1.167568 -0.243136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345610 0.000000 3 C 2.499220 1.502439 0.000000 4 C 2.915298 2.570597 1.543889 0.000000 5 C 2.433671 2.817983 2.570601 1.502440 0.000000 6 C 1.459232 2.433673 2.915306 2.499217 1.345611 7 H 1.087395 2.130772 3.494872 4.000973 3.385946 8 H 2.130549 1.088333 2.200802 3.536292 3.894769 9 H 3.080445 2.109051 1.113879 2.171350 3.284690 10 H 3.573848 3.284652 2.171350 1.113879 2.109045 11 H 3.432338 3.894769 3.536294 2.200806 1.088334 12 H 2.183600 3.385949 4.000982 3.494869 2.130772 13 H 3.800322 3.341418 2.186466 1.106502 2.161916 14 H 3.328816 2.161910 1.106503 2.186468 3.341391 15 C 3.231798 3.231847 3.268799 2.933407 2.578322 16 C 2.911790 2.578468 2.933442 3.268704 3.231650 17 C 3.308849 3.846217 4.671381 4.671324 3.846055 18 H 3.879494 3.803726 3.424148 2.691879 2.508695 19 H 3.288927 2.508739 2.691836 3.424004 3.803506 20 H 4.384805 4.853818 5.650611 5.650558 4.853666 21 H 2.942219 3.810713 4.830881 4.830827 3.810566 22 O 3.477530 3.953163 4.336424 3.898591 3.007686 23 O 2.947094 3.007805 3.898608 4.336327 3.952961 6 7 8 9 10 6 C 0.000000 7 H 2.183598 0.000000 8 H 3.432339 2.494868 0.000000 9 H 3.573899 3.979470 2.575340 0.000000 10 H 3.080409 4.622230 4.218911 2.250184 0.000000 11 H 2.130550 4.291719 4.962682 4.218947 2.575355 12 H 1.087394 2.457236 4.291719 4.622287 3.979435 13 H 3.328833 4.872122 4.193175 2.879429 1.762953 14 H 3.800299 4.251731 2.480169 1.762953 2.879466 15 C 2.911748 3.934290 3.895877 4.373494 4.011936 16 C 3.231674 3.488297 2.914172 4.011994 4.373406 17 C 3.308751 3.345500 4.237614 5.689273 5.689186 18 H 3.288974 4.718142 4.570234 4.467476 3.664829 19 H 3.879330 3.890058 2.547853 3.664821 4.467359 20 H 4.384717 4.335426 5.132956 6.692684 6.692603 21 H 2.942119 2.720965 4.241954 5.739125 5.739031 22 O 2.947070 3.891489 4.620095 5.398725 4.887849 23 O 3.477378 3.066820 3.123562 4.887910 5.398624 11 12 13 14 15 11 H 0.000000 12 H 2.494869 0.000000 13 H 2.480166 4.251748 0.000000 14 H 4.193143 4.872095 2.303462 0.000000 15 C 2.913916 3.488211 2.783740 3.294315 0.000000 16 C 3.895614 3.934137 3.294233 2.783761 1.347091 17 C 4.237358 3.345333 4.884203 4.884234 2.288089 18 H 2.547675 3.890061 2.213849 3.403362 1.067829 19 H 4.569971 4.717961 3.403231 2.213798 2.246692 20 H 5.132706 4.335272 5.738348 5.738374 2.991058 21 H 4.241724 2.720780 5.258460 5.258487 2.996700 22 O 3.123314 3.066733 3.924170 4.558307 1.404756 23 O 4.619826 3.891291 4.558231 3.924164 2.262492 16 17 18 19 20 16 C 0.000000 17 C 2.288090 0.000000 18 H 2.246691 3.258225 0.000000 19 H 1.067828 3.258227 2.900596 0.000000 20 H 2.991059 1.097432 3.879850 3.879861 0.000000 21 H 2.996699 1.097101 3.914089 3.914080 1.866466 22 O 2.262495 1.457033 2.065690 3.322673 2.080229 23 O 1.404754 1.457033 3.322669 2.065689 2.080229 21 22 23 21 H 0.000000 22 O 2.082970 0.000000 23 O 2.082969 2.335062 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8690966 1.0197567 0.9473374 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 377.6017916211 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.381667252922E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-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 0.000631469 -0.000263803 0.000381416 2 6 0.009478259 -0.001732762 0.006740754 3 6 0.002350396 -0.000042415 0.001270101 4 6 0.002351425 0.000042733 0.001270318 5 6 0.009480965 0.001733384 0.006743403 6 6 0.000632393 0.000263500 0.000382081 7 1 -0.000173445 0.000034503 -0.000096002 8 1 0.001421809 -0.000240757 0.000965550 9 1 0.000356947 -0.000000091 -0.000722006 10 1 0.000357139 0.000000243 -0.000722204 11 1 0.001422031 0.000240848 0.000965820 12 1 -0.000173372 -0.000034561 -0.000095961 13 1 -0.000588934 -0.000076877 0.000240419 14 1 -0.000588848 0.000076767 0.000240402 15 6 -0.009224841 -0.000115495 -0.008244583 16 6 -0.009223825 0.000115933 -0.008243155 17 6 -0.001331939 -0.000000308 0.000759402 18 1 -0.000581052 0.000019888 -0.000442306 19 1 -0.000581104 -0.000019880 -0.000442343 20 1 -0.000163181 -0.000000072 0.000223329 21 1 0.000052188 0.000000039 0.000031464 22 8 -0.002952364 -0.000031101 -0.000603515 23 8 -0.002952115 0.000030283 -0.000602383 ------------------------------------------------------------------- Cartesian Forces: Max 0.009480965 RMS 0.003017262 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 = 0.002594359 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 = 3.09397 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648120 -0.730138 1.443159 2 6 0 1.207882 -1.411353 0.427503 3 6 0 2.138267 -0.771778 -0.563389 4 6 0 2.138134 0.772145 -0.563195 5 6 0 1.207601 1.411314 0.427821 6 6 0 0.647972 0.729760 1.443324 7 1 0 0.082051 -1.228461 2.226635 8 1 0 1.076068 -2.485892 0.315700 9 1 0 3.163936 -1.125134 -0.311384 10 1 0 3.163730 1.125614 -0.311052 11 1 0 1.075573 2.485852 0.316258 12 1 0 0.081799 1.227794 2.226907 13 1 0 1.945390 1.150867 -1.585121 14 1 0 1.945539 -1.150278 -1.585401 15 6 0 -0.758813 0.673487 -1.125944 16 6 0 -0.758722 -0.673217 -1.126107 17 6 0 -2.385868 -0.000152 0.335027 18 1 0 -0.247935 1.450837 -1.650085 19 1 0 -0.247719 -1.450371 -1.650417 20 1 0 -3.436068 -0.000182 0.016322 21 1 0 -2.201920 -0.000275 1.416541 22 8 0 -1.733922 1.167459 -0.243644 23 8 0 -1.733768 -1.167534 -0.243935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344970 0.000000 3 C 2.499701 1.502178 0.000000 4 C 2.915896 2.571869 1.543923 0.000000 5 C 2.435107 2.822667 2.571872 1.502179 0.000000 6 C 1.459898 2.435109 2.915903 2.499699 1.344970 7 H 1.087472 2.130216 3.495828 4.001631 3.386887 8 H 2.130018 1.088352 2.199830 3.537689 3.901037 9 H 3.092535 2.110455 1.113716 2.171484 3.287436 10 H 3.584601 3.287401 2.171485 1.113717 2.110450 11 H 3.434416 3.901037 3.537690 2.199833 1.088352 12 H 2.183685 3.386889 4.001638 3.495826 2.130216 13 H 3.793622 3.340590 2.185795 1.106758 2.159653 14 H 3.321444 2.159648 1.106759 2.185797 3.340565 15 C 3.248063 3.260007 3.286082 2.952748 2.612539 16 C 2.929773 2.612677 2.952780 3.285987 3.259814 17 C 3.311483 3.862005 4.676576 4.676520 3.861848 18 H 3.889438 3.824646 3.437279 2.708372 2.537291 19 H 3.300223 2.537331 2.708329 3.437138 3.824431 20 H 4.387401 4.871011 5.657264 5.657213 4.870864 21 H 2.942131 3.820483 4.832449 4.832396 3.820338 22 O 3.481423 3.969247 4.342433 3.905278 3.027026 23 O 2.951438 3.027141 3.905295 4.342338 3.969051 6 7 8 9 10 6 C 0.000000 7 H 2.183684 0.000000 8 H 3.434417 2.494168 0.000000 9 H 3.584648 3.993774 2.569842 0.000000 10 H 3.092503 4.634465 4.218309 2.250748 0.000000 11 H 2.130019 4.293338 4.971745 4.218343 2.569857 12 H 1.087471 2.456256 4.293338 4.634519 3.993743 13 H 3.321461 4.864434 4.194622 2.878791 1.763021 14 H 3.793600 4.243856 2.480732 1.763020 2.878826 15 C 2.929735 3.945155 3.927697 4.391640 4.031726 16 C 3.247939 3.500868 2.954836 4.031779 4.391553 17 C 3.311387 3.343285 4.261958 5.699452 5.699369 18 H 3.300270 4.724034 4.595121 4.479801 3.679435 19 H 3.889276 3.897374 2.586568 3.679426 4.479686 20 H 4.387315 4.332588 5.160209 6.703205 6.703128 21 H 2.942032 2.716840 4.258562 5.748342 5.748252 22 O 2.951417 3.891076 4.642832 5.408288 4.898294 23 O 3.481271 3.066696 3.153798 4.898351 5.408190 11 12 13 14 15 11 H 0.000000 12 H 2.494169 0.000000 13 H 2.480728 4.243872 0.000000 14 H 4.194591 4.864407 2.301145 0.000000 15 C 2.954588 3.500785 2.784143 3.294047 0.000000 16 C 3.927439 3.945000 3.293963 2.784164 1.346704 17 C 4.261707 3.343119 4.875614 4.875646 2.288129 18 H 2.586395 3.897377 2.214696 3.403134 1.067705 19 H 4.594863 4.723854 3.403003 2.214648 2.246567 20 H 5.159965 4.332436 5.731459 5.731487 2.987691 21 H 4.258335 2.716656 5.247407 5.247436 3.000123 22 O 3.153556 3.066612 3.916270 4.550896 1.404741 23 O 4.642568 3.890879 4.550820 3.916265 2.262263 16 17 18 19 20 16 C 0.000000 17 C 2.288129 0.000000 18 H 2.246567 3.258343 0.000000 19 H 1.067705 3.258344 2.901209 0.000000 20 H 2.987692 1.097494 3.878990 3.879000 0.000000 21 H 3.000122 1.097046 3.915096 3.915088 1.866476 22 O 2.262266 1.457124 2.065559 3.322777 2.080450 23 O 1.404739 1.457125 3.322773 2.065558 2.080450 21 22 23 21 H 0.000000 22 O 2.082988 0.000000 23 O 2.082988 2.334993 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8626035 1.0131705 0.9425946 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 377.1283330809 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= 0.000170 0.000000 0.000039 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.400767252631E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 0.000709320 -0.000196350 0.000397308 2 6 0.008560646 -0.001337636 0.006032212 3 6 0.002307847 -0.000028563 0.001194795 4 6 0.002308746 0.000028853 0.001194993 5 6 0.008562935 0.001338118 0.006034381 6 6 0.000710228 0.000196098 0.000397894 7 1 -0.000120617 0.000023528 -0.000073322 8 1 0.001310825 -0.000188194 0.000892171 9 1 0.000317893 -0.000006453 -0.000643680 10 1 0.000318051 0.000006588 -0.000643830 11 1 0.001311042 0.000188272 0.000892415 12 1 -0.000120525 -0.000023568 -0.000073272 13 1 -0.000515459 -0.000070046 0.000235862 14 1 -0.000515404 0.000069949 0.000235845 15 6 -0.008365438 -0.000078636 -0.007279206 16 6 -0.008364768 0.000079001 -0.007278239 17 6 -0.001231667 -0.000000268 0.000725114 18 1 -0.000580845 0.000013536 -0.000452686 19 1 -0.000580893 -0.000013523 -0.000452723 20 1 -0.000157331 -0.000000070 0.000235230 21 1 0.000075451 0.000000036 0.000025696 22 8 -0.002970195 -0.000049015 -0.000799010 23 8 -0.002969843 0.000048345 -0.000797948 ------------------------------------------------------------------- Cartesian Forces: Max 0.008562935 RMS 0.002726114 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 = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002847416 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 3.35185 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649374 -0.730401 1.443892 2 6 0 1.221710 -1.413333 0.437166 3 6 0 2.142100 -0.771776 -0.561400 4 6 0 2.141968 0.772143 -0.561205 5 6 0 1.221433 1.413295 0.437487 6 6 0 0.649227 0.730023 1.444058 7 1 0 0.079995 -1.228103 2.225451 8 1 0 1.101276 -2.489982 0.332801 9 1 0 3.170782 -1.125535 -0.323418 10 1 0 3.170579 1.126018 -0.323088 11 1 0 1.100786 2.489944 0.333363 12 1 0 0.079744 1.227435 2.225724 13 1 0 1.935568 1.149733 -1.581155 14 1 0 1.935718 -1.149147 -1.581435 15 6 0 -0.772320 0.673338 -1.137581 16 6 0 -0.772228 -0.673067 -1.137744 17 6 0 -2.387881 -0.000152 0.336236 18 1 0 -0.259468 1.451039 -1.659065 19 1 0 -0.259252 -1.450573 -1.659397 20 1 0 -3.439238 -0.000183 0.021179 21 1 0 -2.200154 -0.000274 1.417055 22 8 0 -1.737728 1.167405 -0.244760 23 8 0 -1.737573 -1.167480 -0.245049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344419 0.000000 3 C 2.500228 1.501948 0.000000 4 C 2.916486 2.572922 1.543919 0.000000 5 C 2.436295 2.826629 2.572924 1.501948 0.000000 6 C 1.460424 2.436297 2.916493 2.500226 1.344420 7 H 1.087535 2.129738 3.496719 4.002270 3.387724 8 H 2.129523 1.088379 2.198896 3.538891 3.906529 9 H 3.104354 2.111917 1.113538 2.171677 3.290075 10 H 3.595134 3.290043 2.171678 1.113539 2.111913 11 H 3.436229 3.906529 3.538892 2.198898 1.088380 12 H 2.183772 3.387726 4.002276 3.496718 2.129739 13 H 3.786834 3.339540 2.185121 1.107011 2.157399 14 H 3.314006 2.157395 1.107012 2.185123 3.339515 15 C 3.264307 3.287884 3.303662 2.972381 2.646399 16 C 2.947725 2.646530 2.972410 3.303569 3.287696 17 C 3.314374 3.877681 4.682080 4.682026 3.877528 18 H 3.900386 3.846128 3.451565 2.726369 2.567104 19 H 3.312801 2.567141 2.726327 3.451427 3.845919 20 H 4.390225 4.888197 5.664458 5.664408 4.888055 21 H 2.941702 3.829631 4.833701 4.833649 3.829489 22 O 3.485896 3.985412 4.348994 3.912596 3.046728 23 O 2.956531 3.046838 3.912611 4.348900 3.985219 6 7 8 9 10 6 C 0.000000 7 H 2.183771 0.000000 8 H 3.436230 2.493488 0.000000 9 H 3.595177 4.007519 2.564213 0.000000 10 H 3.104325 4.646358 4.217542 2.251553 0.000000 11 H 2.129523 4.294867 4.979926 4.217574 2.564229 12 H 1.087535 2.455538 4.294867 4.646408 4.007492 13 H 3.314022 4.856697 4.196046 2.878281 1.763108 14 H 3.786812 4.235838 2.481619 1.763108 2.878314 15 C 2.947689 3.956248 3.959670 4.409859 4.051515 16 C 3.264184 3.513605 2.995613 4.051565 4.409773 17 C 3.314280 3.341766 4.286430 5.709672 5.709592 18 H 3.312848 4.731014 4.620693 4.493250 3.695361 19 H 3.900226 3.905973 2.626835 3.695352 4.493138 20 H 4.390140 4.330312 5.187724 6.713979 6.713906 21 H 2.941604 2.712959 4.274774 5.756944 5.756857 22 O 2.956512 3.891595 4.665834 5.418231 4.909106 23 O 3.485745 3.067670 3.184649 4.909160 5.418135 11 12 13 14 15 11 H 0.000000 12 H 2.493488 0.000000 13 H 2.481614 4.235853 0.000000 14 H 4.196016 4.856670 2.298880 0.000000 15 C 2.995373 3.513526 2.785025 3.294227 0.000000 16 C 3.959416 3.956094 3.294142 2.785046 1.346405 17 C 4.286185 3.341603 4.867323 4.867356 2.288179 18 H 2.626667 3.905976 2.216988 3.403797 1.067605 19 H 4.620440 4.730836 3.403667 2.216942 2.246448 20 H 5.187485 4.330162 5.725235 5.725263 2.984762 21 H 4.274550 2.712776 5.236026 5.236056 3.003103 22 O 3.184414 3.067589 3.908883 4.543932 1.404722 23 O 4.665575 3.891399 4.543856 3.908879 2.262065 16 17 18 19 20 16 C 0.000000 17 C 2.288179 0.000000 18 H 2.246447 3.258423 0.000000 19 H 1.067605 3.258424 2.901612 0.000000 20 H 2.984764 1.097549 3.878170 3.878179 0.000000 21 H 3.003101 1.097000 3.916003 3.915995 1.866493 22 O 2.262068 1.457205 2.065420 3.322785 2.080655 23 O 1.404721 1.457205 3.322782 2.065419 2.080654 21 22 23 21 H 0.000000 22 O 2.083012 0.000000 23 O 2.083012 2.334886 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8563868 1.0064307 0.9377412 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 376.6510993961 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= 0.000183 0.000000 0.000050 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.418032968946E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=2.29D-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 0.000796186 -0.000147078 0.000413190 2 6 0.007699754 -0.001016351 0.005373436 3 6 0.002243357 -0.000019278 0.001123379 4 6 0.002244137 0.000019531 0.001123565 5 6 0.007701693 0.001016725 0.005375211 6 6 0.000797056 0.000146882 0.000413714 7 1 -0.000076704 0.000015594 -0.000054101 8 1 0.001192181 -0.000141296 0.000812967 9 1 0.000282256 -0.000009694 -0.000565892 10 1 0.000282387 0.000009811 -0.000566001 11 1 0.001192387 0.000141358 0.000813184 12 1 -0.000076601 -0.000015620 -0.000054044 13 1 -0.000443187 -0.000062538 0.000228806 14 1 -0.000443155 0.000062453 0.000228789 15 6 -0.007561309 -0.000053423 -0.006401183 16 6 -0.007560886 0.000053719 -0.006400556 17 6 -0.001131750 -0.000000238 0.000691934 18 1 -0.000567491 0.000009182 -0.000446983 19 1 -0.000567538 -0.000009167 -0.000447021 20 1 -0.000150480 -0.000000068 0.000245389 21 1 0.000096743 0.000000034 0.000019811 22 8 -0.002974723 -0.000055237 -0.000964285 23 8 -0.002974314 0.000054697 -0.000963311 ------------------------------------------------------------------- Cartesian Forces: Max 0.007701693 RMS 0.002458221 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003115837 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 = 3.60973 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650931 -0.730607 1.444741 2 6 0 1.235488 -1.414987 0.446691 3 6 0 2.146220 -0.771760 -0.559320 4 6 0 2.146089 0.772127 -0.559126 5 6 0 1.235214 1.414949 0.447015 6 6 0 0.650786 0.730229 1.444908 7 1 0 0.078625 -1.227848 2.224524 8 1 0 1.126565 -2.493608 0.349972 9 1 0 3.177607 -1.126020 -0.335068 10 1 0 3.177408 1.126505 -0.334741 11 1 0 1.126078 2.493571 0.350540 12 1 0 0.078376 1.227180 2.224799 13 1 0 1.926247 1.148644 -1.576928 14 1 0 1.926398 -1.148059 -1.577209 15 6 0 -0.785849 0.673222 -1.148925 16 6 0 -0.785756 -0.672951 -1.149087 17 6 0 -2.389927 -0.000153 0.337517 18 1 0 -0.271868 1.451164 -1.668769 19 1 0 -0.271653 -1.450697 -1.669102 20 1 0 -3.442616 -0.000185 0.026770 21 1 0 -2.197741 -0.000274 1.417516 22 8 0 -1.741948 1.167342 -0.246210 23 8 0 -1.741793 -1.167418 -0.246498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343944 0.000000 3 C 2.500769 1.501743 0.000000 4 C 2.917052 2.573777 1.543888 0.000000 5 C 2.437264 2.829936 2.573779 1.501743 0.000000 6 C 1.460836 2.437266 2.917057 2.500767 1.343945 7 H 1.087587 2.129330 3.497536 4.002876 3.388453 8 H 2.129065 1.088413 2.198015 3.539904 3.911271 9 H 3.115793 2.113404 1.113350 2.171910 3.292578 10 H 3.605344 3.292547 2.171911 1.113351 2.113400 11 H 3.437785 3.911271 3.539904 2.198018 1.088413 12 H 2.183859 3.388455 4.002882 3.497535 2.129330 13 H 3.780013 3.338321 2.184460 1.107257 2.155178 14 H 3.306548 2.155174 1.107257 2.184461 3.338297 15 C 3.280576 3.315481 3.321541 2.992308 2.679903 16 C 2.965693 2.680028 2.992335 3.321449 3.315296 17 C 3.317579 3.893240 4.687892 4.687839 3.893091 18 H 3.912241 3.868089 3.466903 2.745708 2.597913 19 H 3.326516 2.597948 2.745666 3.466767 3.867885 20 H 4.393323 4.905370 5.672206 5.672157 4.905232 21 H 2.940928 3.838096 4.834570 4.834519 3.837956 22 O 3.491046 4.001708 4.356146 3.920580 3.066817 23 O 2.962469 3.066921 3.920593 4.356053 4.001519 6 7 8 9 10 6 C 0.000000 7 H 2.183858 0.000000 8 H 3.437786 2.492844 0.000000 9 H 3.605384 4.020644 2.558585 0.000000 10 H 3.115766 4.657819 4.216635 2.252525 0.000000 11 H 2.129066 4.296270 4.987179 4.216665 2.558600 12 H 1.087587 2.455028 4.296271 4.657865 4.020619 13 H 3.306564 4.848965 4.197432 2.877883 1.763214 14 H 3.779992 4.227742 2.482793 1.763214 2.877915 15 C 2.965660 3.967562 3.991596 4.428162 4.071335 16 C 3.280453 3.526516 3.036271 4.071381 4.428077 17 C 3.317486 3.340925 4.310823 5.719912 5.719835 18 H 3.326563 4.738954 4.646736 4.507717 3.712484 19 H 3.912083 3.915697 2.668209 3.712474 4.507606 20 H 4.393240 4.328558 5.215269 6.725012 6.724941 21 H 2.940832 2.709251 4.290381 5.764826 5.764742 22 O 2.962453 3.893065 4.688961 5.428575 4.920322 23 O 3.490896 3.069776 3.215903 4.920372 5.428481 11 12 13 14 15 11 H 0.000000 12 H 2.492845 0.000000 13 H 2.482787 4.227757 0.000000 14 H 4.197403 4.848939 2.296702 0.000000 15 C 3.036038 3.526439 2.786517 3.294962 0.000000 16 C 3.991347 3.967408 3.294877 2.786538 1.346173 17 C 4.310583 3.340764 4.859444 4.859478 2.288234 18 H 2.668047 3.915701 2.220734 3.405394 1.067524 19 H 4.646489 4.738778 3.405266 2.220690 2.246334 20 H 5.215037 4.328411 5.719820 5.719849 2.982306 21 H 4.290160 2.709070 5.224364 5.224395 3.005604 22 O 3.215675 3.069699 3.902155 4.537554 1.404697 23 O 4.688708 3.892869 4.537477 3.902152 2.261893 16 17 18 19 20 16 C 0.000000 17 C 2.288234 0.000000 18 H 2.246334 3.258479 0.000000 19 H 1.067524 3.258480 2.901861 0.000000 20 H 2.982308 1.097596 3.877488 3.877496 0.000000 21 H 3.005602 1.096965 3.916735 3.916728 1.866518 22 O 2.261895 1.457278 2.065276 3.322728 2.080843 23 O 1.404696 1.457278 3.322725 2.065275 2.080843 21 22 23 21 H 0.000000 22 O 2.083041 0.000000 23 O 2.083040 2.334760 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8504347 0.9995364 0.9327654 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 376.1698079902 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 0.000064 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.433589812287E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=5.78D-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=5.53D-07 Max=5.05D-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 0.000887217 -0.000111059 0.000430249 2 6 0.006895630 -0.000760414 0.004763232 3 6 0.002164143 -0.000013626 0.001058419 4 6 0.002164816 0.000013838 0.001058597 5 6 0.006897275 0.000760705 0.004764688 6 6 0.000888033 0.000110921 0.000430723 7 1 -0.000039961 0.000010090 -0.000037518 8 1 0.001071067 -0.000101175 0.000731389 9 1 0.000250409 -0.000010891 -0.000490488 10 1 0.000250517 0.000010990 -0.000490567 11 1 0.001071261 0.000101223 0.000731578 12 1 -0.000039855 -0.000010106 -0.000037457 13 1 -0.000373885 -0.000055021 0.000219561 14 1 -0.000373872 0.000054947 0.000219544 15 6 -0.006815308 -0.000036137 -0.005610972 16 6 -0.006815059 0.000036375 -0.005610584 17 6 -0.001034671 -0.000000212 0.000659660 18 1 -0.000544938 0.000006147 -0.000430156 19 1 -0.000544983 -0.000006130 -0.000430194 20 1 -0.000142706 -0.000000066 0.000253470 21 1 0.000115396 0.000000032 0.000013788 22 8 -0.002965480 -0.000053828 -0.001098917 23 8 -0.002965047 0.000053397 -0.001098046 ------------------------------------------------------------------- Cartesian Forces: Max 0.006897275 RMS 0.002213473 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 = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003376189 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 = 3.86760 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652854 -0.730768 1.445726 2 6 0 1.249194 -1.416349 0.456058 3 6 0 2.150632 -0.771735 -0.557135 4 6 0 2.150502 0.772102 -0.556940 5 6 0 1.248923 1.416312 0.456385 6 6 0 0.652711 0.730389 1.445894 7 1 0 0.077952 -1.227673 2.223870 8 1 0 1.151708 -2.496764 0.367051 9 1 0 3.184426 -1.126559 -0.346215 10 1 0 3.184229 1.127047 -0.345889 11 1 0 1.151226 2.496728 0.367623 12 1 0 0.077707 1.227005 2.224147 13 1 0 1.917548 1.147607 -1.572454 14 1 0 1.917699 -1.147024 -1.572734 15 6 0 -0.799401 0.673132 -1.159981 16 6 0 -0.799308 -0.672861 -1.160142 17 6 0 -2.392006 -0.000153 0.338876 18 1 0 -0.285024 1.451232 -1.679058 19 1 0 -0.284810 -1.450765 -1.679392 20 1 0 -3.446205 -0.000186 0.033156 21 1 0 -2.194622 -0.000273 1.417913 22 8 0 -1.746618 1.167277 -0.248014 23 8 0 -1.746462 -1.167353 -0.248300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343535 0.000000 3 C 2.501293 1.501559 0.000000 4 C 2.917574 2.574460 1.543837 0.000000 5 C 2.438041 2.832662 2.574461 1.501559 0.000000 6 C 1.461157 2.438043 2.917578 2.501292 1.343535 7 H 1.087628 2.128982 3.498266 4.003432 3.389076 8 H 2.128647 1.088449 2.197202 3.540740 3.915303 9 H 3.126749 2.114886 1.113157 2.172169 3.294925 10 H 3.615137 3.294897 2.172169 1.113158 2.114883 11 H 3.439100 3.915303 3.540740 2.197204 1.088450 12 H 2.183943 3.389077 4.003436 3.498265 2.128982 13 H 3.773215 3.336980 2.183821 1.107493 2.153009 14 H 3.299122 2.153006 1.107494 2.183823 3.336957 15 C 3.296921 3.342792 3.339724 3.012538 2.713040 16 C 2.983735 2.713160 3.012563 3.339633 3.342611 17 C 3.321157 3.908667 4.694010 4.693958 3.908522 18 H 3.924922 3.890445 3.483204 2.766253 2.629511 19 H 3.341253 2.629544 2.766211 3.483071 3.890246 20 H 4.396747 4.922513 5.680521 5.680473 4.922379 21 H 2.939816 3.845817 4.834997 4.834947 3.845679 22 O 3.496969 4.018175 4.363929 3.929267 3.087306 23 O 2.969351 3.087405 3.929278 4.363837 4.017989 6 7 8 9 10 6 C 0.000000 7 H 2.183942 0.000000 8 H 3.439101 2.492252 0.000000 9 H 3.615175 4.033081 2.553068 0.000000 10 H 3.126725 4.668760 4.215618 2.253605 0.000000 11 H 2.128647 4.297527 4.993493 4.215647 2.553083 12 H 1.087628 2.454678 4.297527 4.668803 4.033058 13 H 3.299137 4.841296 4.198766 2.877581 1.763340 14 H 3.773193 4.219642 2.484212 1.763340 2.877611 15 C 2.983704 3.979103 4.023295 4.446570 4.091222 16 C 3.296800 3.539624 3.076590 4.091266 4.446487 17 C 3.321066 3.340764 4.334948 5.730160 5.730086 18 H 3.341300 4.747750 4.673054 4.523114 3.730704 19 H 3.924766 3.926426 2.710282 3.730694 4.523006 20 H 4.396667 4.327313 5.242632 6.736313 6.736245 21 H 2.939720 2.705674 4.305195 5.771900 5.771818 22 O 2.969338 3.895517 4.712090 5.439349 4.931982 23 O 3.496820 3.073069 3.247365 4.932029 5.439256 11 12 13 14 15 11 H 0.000000 12 H 2.492252 0.000000 13 H 2.484205 4.219656 0.000000 14 H 4.198738 4.841269 2.294631 0.000000 15 C 3.076366 3.539550 2.788740 3.296357 0.000000 16 C 4.023051 3.978951 3.296272 2.788761 1.345993 17 C 4.334713 3.340605 4.852091 4.852126 2.288291 18 H 2.710125 3.926431 2.225955 3.407965 1.067457 19 H 4.672813 4.747577 3.407838 2.225912 2.246226 20 H 5.242406 4.327169 5.715353 5.715382 2.980354 21 H 4.304976 2.705495 5.212472 5.212504 3.007600 22 O 3.247144 3.072996 3.896234 4.531897 1.404665 23 O 4.711842 3.895322 4.531820 3.896231 2.261741 16 17 18 19 20 16 C 0.000000 17 C 2.288291 0.000000 18 H 2.246226 3.258520 0.000000 19 H 1.067457 3.258520 2.901997 0.000000 20 H 2.980355 1.097634 3.877030 3.877038 0.000000 21 H 3.007598 1.096942 3.917226 3.917220 1.866551 22 O 2.261743 1.457347 2.065133 3.322630 2.081016 23 O 1.404663 1.457347 3.322628 2.065132 2.081015 21 22 23 21 H 0.000000 22 O 2.083073 0.000000 23 O 2.083073 2.334631 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8447328 0.9924870 0.9276562 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 375.6840030093 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= 0.000211 0.000000 0.000080 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.447568835403E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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=8.15D-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 0.000977462 -0.000084605 0.000449213 2 6 0.006147900 -0.000560446 0.004200194 3 6 0.002075599 -0.000010564 0.001000445 4 6 0.002076180 0.000010737 0.001000619 5 6 0.006149295 0.000560674 0.004201390 6 6 0.000978220 0.000084519 0.000449650 7 1 -0.000009012 0.000006436 -0.000022900 8 1 0.000951414 -0.000068205 0.000650063 9 1 0.000222464 -0.000010850 -0.000418769 10 1 0.000222554 0.000010931 -0.000418823 11 1 0.000951590 0.000068240 0.000650225 12 1 -0.000008909 -0.000006443 -0.000022840 13 1 -0.000308730 -0.000047895 0.000208434 14 1 -0.000308730 0.000047833 0.000208416 15 6 -0.006128490 -0.000024302 -0.004906151 16 6 -0.006128368 0.000024491 -0.004905934 17 6 -0.000942304 -0.000000192 0.000627653 18 1 -0.000516185 0.000003993 -0.000405952 19 1 -0.000516226 -0.000003976 -0.000405987 20 1 -0.000134051 -0.000000063 0.000259153 21 1 0.000130916 0.000000030 0.000007574 22 8 -0.002941508 -0.000048110 -0.001203217 23 8 -0.002941080 0.000047768 -0.001202457 ------------------------------------------------------------------- Cartesian Forces: Max 0.006149295 RMS 0.001991231 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 = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003608523 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 4.12548 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655203 -0.730892 1.446871 2 6 0 1.262793 -1.417457 0.465240 3 6 0 2.155341 -0.771703 -0.554826 4 6 0 2.155213 0.772071 -0.554630 5 6 0 1.262525 1.417421 0.465570 6 6 0 0.655062 0.730512 1.447040 7 1 0 0.078006 -1.227555 2.223514 8 1 0 1.176490 -2.499461 0.383875 9 1 0 3.191255 -1.127130 -0.356735 10 1 0 3.191060 1.127620 -0.356410 11 1 0 1.176012 2.499427 0.384451 12 1 0 0.077763 1.226887 2.223792 13 1 0 1.909590 1.146630 -1.567751 14 1 0 1.909741 -1.146047 -1.568032 15 6 0 -0.812979 0.673062 -1.170757 16 6 0 -0.812885 -0.672790 -1.170917 17 6 0 -2.394114 -0.000154 0.340315 18 1 0 -0.298836 1.451259 -1.689805 19 1 0 -0.298624 -1.450792 -1.690141 20 1 0 -3.450006 -0.000188 0.040389 21 1 0 -2.190752 -0.000272 1.418231 22 8 0 -1.751768 1.167216 -0.250184 23 8 0 -1.751611 -1.167293 -0.250469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343182 0.000000 3 C 2.501773 1.501391 0.000000 4 C 2.918036 2.574992 1.543774 0.000000 5 C 2.438655 2.834878 2.574993 1.501392 0.000000 6 C 1.461404 2.438656 2.918040 2.501772 1.343182 7 H 1.087661 2.128688 3.498900 4.003921 3.389595 8 H 2.128271 1.088486 2.196465 3.541414 3.918678 9 H 3.137125 2.116341 1.112962 2.172443 3.297108 10 H 3.624425 3.297081 2.172443 1.112962 2.116337 11 H 3.440194 3.918678 3.541415 2.196467 1.088486 12 H 2.184019 3.389595 4.003925 3.498898 2.128688 13 H 3.766500 3.335557 2.183211 1.107718 2.150911 14 H 3.291787 2.150907 1.107718 2.183213 3.335535 15 C 3.313400 3.369805 3.358220 3.033081 2.745788 16 C 3.001911 2.745902 3.033104 3.358131 3.369629 17 C 3.325173 3.923943 4.700438 4.700387 3.923801 18 H 3.938364 3.913111 3.500389 2.787880 2.661698 19 H 3.356916 2.661729 2.787839 3.500260 3.912916 20 H 4.400552 4.939598 5.689415 5.689369 4.939468 21 H 2.938382 3.852737 4.834934 4.834885 3.852602 22 O 3.503757 4.034841 4.372381 3.938696 3.108193 23 O 2.977274 3.108288 3.938706 4.372291 4.034659 6 7 8 9 10 6 C 0.000000 7 H 2.184018 0.000000 8 H 3.440194 2.491723 0.000000 9 H 3.624460 4.044761 2.547759 0.000000 10 H 3.137103 4.679099 4.214526 2.254749 0.000000 11 H 2.128272 4.298623 4.998888 4.214555 2.547774 12 H 1.087661 2.454442 4.298624 4.679139 4.044740 13 H 3.291802 4.833751 4.200031 2.877361 1.763484 14 H 3.766478 4.211618 2.485826 1.763484 2.877389 15 C 3.001883 3.990899 4.054598 4.465110 4.111218 16 C 3.313280 3.552973 3.116363 4.111259 4.465028 17 C 3.325084 3.341307 4.358629 5.740409 5.740337 18 H 3.356962 4.757323 4.699460 4.539372 3.749942 19 H 3.938211 3.938068 2.752673 3.749931 4.539266 20 H 4.400474 4.326584 5.269612 6.747892 6.747827 21 H 2.938287 2.702215 4.319046 5.778089 5.778010 22 O 2.977264 3.898998 4.735108 5.450582 4.944128 23 O 3.503609 3.077616 3.278847 4.944171 5.450491 11 12 13 14 15 11 H 0.000000 12 H 2.491723 0.000000 13 H 2.485818 4.211631 0.000000 14 H 4.200004 4.833725 2.292677 0.000000 15 C 3.116146 3.552901 2.791819 3.298514 0.000000 16 C 4.054360 3.990749 3.298430 2.791840 1.345852 17 C 4.358400 3.341151 4.845380 4.845414 2.288350 18 H 2.752521 3.938073 2.232676 3.411546 1.067401 19 H 4.699224 4.757153 3.411420 2.232634 2.246125 20 H 5.269392 4.326444 5.711968 5.711997 2.978935 21 H 4.318830 2.702038 5.200412 5.200444 3.009069 22 O 3.278633 3.077548 3.891266 4.527092 1.404624 23 O 4.734864 3.898805 4.527015 3.891263 2.261607 16 17 18 19 20 16 C 0.000000 17 C 2.288350 0.000000 18 H 2.246125 3.258555 0.000000 19 H 1.067401 3.258556 2.902051 0.000000 20 H 2.978937 1.097663 3.876873 3.876880 0.000000 21 H 3.009067 1.096932 3.917420 3.917414 1.866593 22 O 2.261609 1.457412 2.064994 3.322510 2.081173 23 O 1.404622 1.457413 3.322508 2.064994 2.081172 21 22 23 21 H 0.000000 22 O 2.083109 0.000000 23 O 2.083109 2.334510 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8392651 0.9852823 0.9224038 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 375.1931701418 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= 0.000228 0.000000 0.000099 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.460102983864E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=5.81D-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=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.08D-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 0.001062239 -0.000064966 0.000470364 2 6 0.005456129 -0.000407033 0.003683048 3 6 0.001981666 -0.000009097 0.000948652 4 6 0.001982170 0.000009233 0.000948822 5 6 0.005457329 0.000407212 0.003684041 6 6 0.001062910 0.000064927 0.000470751 7 1 0.000017121 0.000004126 -0.000009785 8 1 0.000836130 -0.000042247 0.000570985 9 1 0.000198332 -0.000010125 -0.000351669 10 1 0.000198408 0.000010191 -0.000351704 11 1 0.000836291 0.000042272 0.000571125 12 1 0.000017222 -0.000004128 -0.000009724 13 1 -0.000248517 -0.000041338 0.000195693 14 1 -0.000248524 0.000041285 0.000195677 15 6 -0.005500537 -0.000016238 -0.004282434 16 6 -0.005500478 0.000016386 -0.004282309 17 6 -0.000856020 -0.000000174 0.000595017 18 1 -0.000483504 0.000002435 -0.000377190 19 1 -0.000483545 -0.000002419 -0.000377225 20 1 -0.000124554 -0.000000058 0.000262141 21 1 0.000142936 0.000000027 0.000001108 22 8 -0.002901804 -0.000040563 -0.001278018 23 8 -0.002901398 0.000040293 -0.001277367 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500537 RMS 0.001790517 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 = 0.003794281 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 = 4.38334 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658038 -0.730986 1.448205 2 6 0 1.276245 -1.418345 0.474204 3 6 0 2.160358 -0.771669 -0.552377 4 6 0 2.160231 0.772037 -0.552181 5 6 0 1.275980 1.418309 0.474537 6 6 0 0.657898 0.730607 1.448374 7 1 0 0.078824 -1.227476 2.223492 8 1 0 1.200701 -2.501722 0.400281 9 1 0 3.198114 -1.127714 -0.366507 10 1 0 3.197922 1.128206 -0.366183 11 1 0 1.200227 2.501688 0.400862 12 1 0 0.078584 1.226807 2.223772 13 1 0 1.902494 1.145712 -1.562848 14 1 0 1.902645 -1.145131 -1.563129 15 6 0 -0.826580 0.673007 -1.181260 16 6 0 -0.826487 -0.672735 -1.181420 17 6 0 -2.396252 -0.000154 0.341835 18 1 0 -0.313207 1.451256 -1.700895 19 1 0 -0.312996 -1.450789 -1.701232 20 1 0 -3.454013 -0.000190 0.048501 21 1 0 -2.186103 -0.000271 1.418451 22 8 0 -1.757423 1.167164 -0.252728 23 8 0 -1.757266 -1.167241 -0.253013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342877 0.000000 3 C 2.502189 1.501238 0.000000 4 C 2.918425 2.575398 1.543706 0.000000 5 C 2.439129 2.836655 2.575399 1.501238 0.000000 6 C 1.461592 2.439130 2.918428 2.502188 1.342878 7 H 1.087687 2.128440 3.499428 4.004332 3.390016 8 H 2.127941 1.088520 2.195810 3.541946 3.921457 9 H 3.146833 2.117745 1.112769 2.172724 3.299119 10 H 3.633126 3.299093 2.172725 1.112769 2.117742 11 H 3.441086 3.921456 3.541946 2.195812 1.088520 12 H 2.184084 3.390016 4.004335 3.499427 2.128440 13 H 3.759934 3.334090 2.182634 1.107929 2.148898 14 H 3.284615 2.148895 1.107930 2.182636 3.334069 15 C 3.330071 3.396497 3.377037 3.053946 2.778111 16 C 3.020287 2.778220 3.053968 3.376950 3.396325 17 C 3.329693 3.939038 4.707179 4.707130 3.938900 18 H 3.952509 3.935992 3.518382 2.810476 2.694272 19 H 3.373422 2.694302 2.810435 3.518255 3.935802 20 H 4.404792 4.956584 5.698894 5.698849 4.956458 21 H 2.936659 3.858807 4.834350 4.834301 3.858674 22 O 3.511495 4.051720 4.381537 3.948900 3.129461 23 O 2.986327 3.129551 3.948908 4.381448 4.051540 6 7 8 9 10 6 C 0.000000 7 H 2.184084 0.000000 8 H 3.441087 2.491267 0.000000 9 H 3.633159 4.055616 2.542739 0.000000 10 H 3.146812 4.688755 4.213399 2.255920 0.000000 11 H 2.127941 4.299557 5.003410 4.213426 2.542753 12 H 1.087686 2.454283 4.299557 4.688793 4.055596 13 H 3.284629 4.826403 4.201209 2.877208 1.763646 14 H 3.759912 4.203761 2.487578 1.763646 2.877235 15 C 3.020260 4.002990 4.085345 4.483813 4.131365 16 C 3.329953 3.566617 3.155386 4.131404 4.483733 17 C 3.329605 3.342597 4.381703 5.750658 5.750588 18 H 3.373467 4.767611 4.725769 4.556430 3.770125 19 H 3.952359 3.950551 2.795012 3.770114 4.556327 20 H 4.404716 4.326402 5.296014 6.759758 6.759695 21 H 2.936566 2.698891 4.331785 5.783337 5.783261 22 O 2.986321 3.903559 4.757903 5.462303 4.956797 23 O 3.511347 3.083493 3.310166 4.956837 5.462213 11 12 13 14 15 11 H 0.000000 12 H 2.491266 0.000000 13 H 2.487570 4.203774 0.000000 14 H 4.201183 4.826376 2.290843 0.000000 15 C 3.155176 3.566548 2.795873 3.301533 0.000000 16 C 4.085113 4.002843 3.301450 2.795893 1.345742 17 C 4.381479 3.342444 4.839426 4.839460 2.288413 18 H 2.794865 3.950556 2.240925 3.416168 1.067354 19 H 4.725538 4.767443 3.416045 2.240884 2.246030 20 H 5.295800 4.326265 5.709790 5.709818 2.978071 21 H 4.331573 2.698716 5.188260 5.188293 3.010001 22 O 3.309960 3.083429 3.887399 4.523268 1.404575 23 O 4.757663 3.903367 4.523192 3.887395 2.261489 16 17 18 19 20 16 C 0.000000 17 C 2.288413 0.000000 18 H 2.246030 3.258591 0.000000 19 H 1.067354 3.258592 2.902045 0.000000 20 H 2.978073 1.097681 3.877080 3.877085 0.000000 21 H 3.009999 1.096935 3.917269 3.917264 1.866644 22 O 2.261490 1.457476 2.064863 3.322380 2.081314 23 O 1.404574 1.457476 3.322379 2.064862 2.081314 21 22 23 21 H 0.000000 22 O 2.083149 0.000000 23 O 2.083149 2.334405 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8340147 0.9779246 0.9170015 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 374.6968431506 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 0.000120 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.471324187941E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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=4.72D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.73D-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 0.001137324 -0.000050118 0.000493385 2 6 0.004820024 -0.000291334 0.003210812 3 6 0.001885032 -0.000008438 0.000901495 4 6 0.001885470 0.000008543 0.000901660 5 6 0.004821049 0.000291474 0.003211637 6 6 0.001137930 0.000050119 0.000493740 7 1 0.000039087 0.000002739 0.000002084 8 1 0.000727309 -0.000022795 0.000495669 9 1 0.000177795 -0.000009078 -0.000289888 10 1 0.000177860 0.000009130 -0.000289910 11 1 0.000727456 0.000022811 0.000495788 12 1 0.000039179 -0.000002736 0.000002141 13 1 -0.000193780 -0.000035388 0.000181633 14 1 -0.000193793 0.000035343 0.000181617 15 6 -0.004929932 -0.000010794 -0.003734230 16 6 -0.004929912 0.000010909 -0.003734166 17 6 -0.000776841 -0.000000159 0.000560767 18 1 -0.000448648 0.000001292 -0.000346020 19 1 -0.000448685 -0.000001278 -0.000346051 20 1 -0.000114285 -0.000000056 0.000262199 21 1 0.000151234 0.000000026 -0.000005645 22 8 -0.002845617 -0.000032887 -0.001324629 23 8 -0.002845255 0.000032674 -0.001324087 ------------------------------------------------------------------- Cartesian Forces: Max 0.004929932 RMS 0.001610101 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 = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003917093 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.64121 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661410 -0.731056 1.449759 2 6 0 1.289502 -1.419047 0.482914 3 6 0 2.165687 -0.771634 -0.549775 4 6 0 2.165561 0.772003 -0.549579 5 6 0 1.289240 1.419011 0.483248 6 6 0 0.661272 0.730677 1.449929 7 1 0 0.080448 -1.227419 2.223846 8 1 0 1.224141 -2.503578 0.416112 9 1 0 3.205025 -1.128296 -0.375415 10 1 0 3.204836 1.128790 -0.375091 11 1 0 1.223672 2.503545 0.416696 12 1 0 0.080212 1.226751 2.224129 13 1 0 1.896374 1.144855 -1.557777 14 1 0 1.896524 -1.144275 -1.558059 15 6 0 -0.840202 0.672964 -1.191500 16 6 0 -0.840108 -0.672691 -1.191660 17 6 0 -2.398420 -0.000154 0.343429 18 1 0 -0.328040 1.451233 -1.712220 19 1 0 -0.327830 -1.450765 -1.712557 20 1 0 -3.458214 -0.000192 0.057499 21 1 0 -2.180668 -0.000271 1.418551 22 8 0 -1.763601 1.167121 -0.255649 23 8 0 -1.763443 -1.167198 -0.255932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342616 0.000000 3 C 2.502525 1.501096 0.000000 4 C 2.918734 2.575698 1.543637 0.000000 5 C 2.439488 2.838058 2.575699 1.501097 0.000000 6 C 1.461734 2.439489 2.918736 2.502524 1.342617 7 H 1.087706 2.128234 3.499848 4.004656 3.390347 8 H 2.127657 1.088550 2.195239 3.542352 3.923704 9 H 3.155794 2.119079 1.112580 2.173006 3.300956 10 H 3.641170 3.300932 2.173007 1.112580 2.119076 11 H 3.441802 3.923703 3.542352 2.195240 1.088550 12 H 2.184136 3.390348 4.004659 3.499847 2.128233 13 H 3.753591 3.332612 2.182093 1.108126 2.146988 14 H 3.277685 2.146985 1.108127 2.182094 3.332591 15 C 3.346993 3.422837 3.396181 3.075140 2.809963 16 C 3.038924 2.810068 3.075160 3.396095 3.422669 17 C 3.334778 3.953919 4.714241 4.714193 3.953785 18 H 3.967305 3.958985 3.537102 2.833926 2.727033 19 H 3.390696 2.727061 2.833886 3.536979 3.958799 20 H 4.409519 4.973423 5.708955 5.708912 4.973300 21 H 2.934694 3.863990 4.833230 4.833182 3.863860 22 O 3.520252 4.068806 4.391422 3.959903 3.151072 23 O 2.996584 3.151158 3.959909 4.391333 4.068629 6 7 8 9 10 6 C 0.000000 7 H 2.184135 0.000000 8 H 3.441803 2.490887 0.000000 9 H 3.641201 4.065583 2.538073 0.000000 10 H 3.155774 4.697658 4.212274 2.257087 0.000000 11 H 2.127657 4.300331 5.007123 4.212300 2.538087 12 H 1.087706 2.454170 4.300331 4.697694 4.065564 13 H 3.277700 4.819330 4.202284 2.877111 1.763825 14 H 3.753570 4.196171 2.489408 1.763825 2.877137 15 C 3.038899 4.015426 4.115379 4.502710 4.151702 16 C 3.346877 3.580619 3.193462 4.151739 4.502632 17 C 3.334693 3.344688 4.404016 5.760906 5.760838 18 H 3.390741 4.778562 4.751799 4.574229 3.791187 19 H 3.967157 3.963818 2.836946 3.791175 4.574129 20 H 4.409445 4.326810 5.321653 6.771912 6.771851 21 H 2.934603 2.695745 4.343289 5.787612 5.787537 22 O 2.996580 3.909251 4.780366 5.474535 4.970020 23 O 3.520105 3.090771 3.341139 4.970057 5.474446 11 12 13 14 15 11 H 0.000000 12 H 2.490887 0.000000 13 H 2.489400 4.196184 0.000000 14 H 4.202259 4.819304 2.289130 0.000000 15 C 3.193258 3.580553 2.801015 3.305509 0.000000 16 C 4.115152 4.015281 3.305427 2.801035 1.345656 17 C 4.403797 3.344539 4.834344 4.834378 2.288480 18 H 2.836804 3.963824 2.250719 3.421858 1.067315 19 H 4.751573 4.778398 3.421737 2.250680 2.245941 20 H 5.321445 4.326677 5.708928 5.708955 2.977772 21 H 4.343079 2.695573 5.176109 5.176142 3.010392 22 O 3.340940 3.090712 3.884772 4.520546 1.404520 23 O 4.780130 3.909061 4.520470 3.884768 2.261385 16 17 18 19 20 16 C 0.000000 17 C 2.288480 0.000000 18 H 2.245941 3.258633 0.000000 19 H 1.067315 3.258633 2.901998 0.000000 20 H 2.977773 1.097689 3.877696 3.877701 0.000000 21 H 3.010391 1.096952 3.916735 3.916731 1.866705 22 O 2.261386 1.457539 2.064740 3.322250 2.081440 23 O 1.404518 1.457539 3.322249 2.064740 2.081440 21 22 23 21 H 0.000000 22 O 2.083193 0.000000 23 O 2.083193 2.334319 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8289648 0.9704191 0.9114464 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 374.1947014237 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= 0.000267 0.000000 0.000142 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.481360967582E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.34D-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 0.001199276 -0.000038600 0.000517379 2 6 0.004239281 -0.000205468 0.002782675 3 6 0.001787362 -0.000008017 0.000857169 4 6 0.001787741 0.000008095 0.000857325 5 6 0.004240171 0.000205583 0.002783369 6 6 0.001199806 0.000038631 0.000517695 7 1 0.000057277 0.000001953 0.000012781 8 1 0.000626445 -0.000009106 0.000425272 9 1 0.000160527 -0.000007938 -0.000233940 10 1 0.000160582 0.000007978 -0.000233953 11 1 0.000626577 0.000009115 0.000425373 12 1 0.000057360 -0.000001948 0.000012835 13 1 -0.000144893 -0.000030020 0.000166611 14 1 -0.000144908 0.000029984 0.000166596 15 6 -0.004414263 -0.000007156 -0.003255164 16 6 -0.004414262 0.000007244 -0.003255130 17 6 -0.000705453 -0.000000143 0.000524047 18 1 -0.000412969 0.000000442 -0.000314083 19 1 -0.000413001 -0.000000429 -0.000314109 20 1 -0.000103364 -0.000000052 0.000259160 21 1 0.000155694 0.000000024 -0.000012663 22 8 -0.002772650 -0.000026116 -0.001344843 23 8 -0.002772336 0.000025944 -0.001344403 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414263 RMS 0.001448558 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 = 0.003966758 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 = 4.89906 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665364 -0.731109 1.451565 2 6 0 1.302512 -1.419592 0.491329 3 6 0 2.171333 -0.771601 -0.547012 4 6 0 2.171208 0.771970 -0.546815 5 6 0 1.302253 1.419557 0.491666 6 6 0 0.665228 0.730729 1.451737 7 1 0 0.082918 -1.227375 2.224620 8 1 0 1.246625 -2.505070 0.431216 9 1 0 3.212011 -1.128865 -0.383354 10 1 0 3.211823 1.129360 -0.383030 11 1 0 1.246161 2.505038 0.431805 12 1 0 0.082685 1.226706 2.224904 13 1 0 1.891332 1.144059 -1.552581 14 1 0 1.891481 -1.143480 -1.552863 15 6 0 -0.853837 0.672931 -1.201485 16 6 0 -0.853743 -0.672658 -1.201645 17 6 0 -2.400623 -0.000155 0.345085 18 1 0 -0.343241 1.451196 -1.723677 19 1 0 -0.343033 -1.450727 -1.724016 20 1 0 -3.462593 -0.000194 0.067358 21 1 0 -2.174472 -0.000270 1.418503 22 8 0 -1.770306 1.167088 -0.258938 23 8 0 -1.770147 -1.167166 -0.259220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342393 0.000000 3 C 2.502776 1.500964 0.000000 4 C 2.918961 2.575912 1.543571 0.000000 5 C 2.439753 2.839149 2.575912 1.500964 0.000000 6 C 1.461838 2.439753 2.918963 2.502776 1.342393 7 H 1.087721 2.128063 3.500164 4.004895 3.390598 8 H 2.127419 1.088576 2.194750 3.542653 3.925486 9 H 3.163944 2.120325 1.112399 2.173284 3.302618 10 H 3.648498 3.302595 2.173284 1.112399 2.120322 11 H 3.442365 3.925486 3.542653 2.194751 1.088576 12 H 2.184172 3.390598 4.004897 3.500163 2.128063 13 H 3.747551 3.331154 2.181587 1.108308 2.145194 14 H 3.271085 2.145191 1.108308 2.181588 3.331133 15 C 3.364219 3.448785 3.415649 3.096659 2.841291 16 C 3.057879 2.841392 3.096678 3.415565 3.448620 17 C 3.340489 3.968551 4.721625 4.721578 3.968420 18 H 3.982700 3.981982 3.556466 2.858113 2.759782 19 H 3.408670 2.759809 2.858074 3.556345 3.981801 20 H 4.414781 4.990057 5.719584 5.719542 4.989938 21 H 2.932556 3.868274 4.831586 4.831539 3.868146 22 O 3.530079 4.086078 4.402047 3.971716 3.172974 23 O 3.008097 3.173055 3.971720 4.401959 4.085904 6 7 8 9 10 6 C 0.000000 7 H 2.184171 0.000000 8 H 3.442365 2.490585 0.000000 9 H 3.648527 4.074610 2.533812 0.000000 10 H 3.163925 4.705750 4.211185 2.258225 0.000000 11 H 2.127419 4.300956 5.010107 4.211211 2.533826 12 H 1.087721 2.454081 4.300956 4.705784 4.074592 13 H 3.271100 4.812619 4.203241 2.877059 1.764019 14 H 3.747529 4.188952 2.491252 1.764019 2.877084 15 C 3.057856 4.028258 4.144555 4.521827 4.172264 16 C 3.364105 3.595043 3.230405 4.172299 4.521750 17 C 3.340405 3.347640 4.425430 5.771158 5.771092 18 H 3.408715 4.790136 4.777371 4.592711 3.813056 19 H 3.982555 3.977819 2.878138 3.813044 4.592613 20 H 4.414709 4.327863 5.346356 6.784348 6.784289 21 H 2.932466 2.692846 4.353465 5.790908 5.790834 22 O 3.008096 3.916114 4.802388 5.487291 4.983817 23 O 3.529934 3.099506 3.371587 4.983851 5.487203 11 12 13 14 15 11 H 0.000000 12 H 2.490585 0.000000 13 H 2.491244 4.188965 0.000000 14 H 4.203216 4.812593 2.287538 0.000000 15 C 3.230208 3.594980 2.807344 3.310526 0.000000 16 C 4.144333 4.028116 3.310445 2.807362 1.345588 17 C 4.425216 3.347495 4.830241 4.830275 2.288552 18 H 2.878000 3.977826 2.262062 3.428630 1.067281 19 H 4.777151 4.789974 3.428511 2.262023 2.245859 20 H 5.346154 4.327733 5.709468 5.709495 2.978031 21 H 4.353259 2.692676 5.164067 5.164099 3.010252 22 O 3.371395 3.099451 3.883508 4.519032 1.404458 23 O 4.802157 3.915927 4.518957 3.883503 2.261293 16 17 18 19 20 16 C 0.000000 17 C 2.288552 0.000000 18 H 2.245859 3.258683 0.000000 19 H 1.067281 3.258683 2.901923 0.000000 20 H 2.978032 1.097685 3.878749 3.878753 0.000000 21 H 3.010251 1.096983 3.915796 3.915792 1.866775 22 O 2.261294 1.457601 2.064629 3.322126 2.081550 23 O 1.404457 1.457601 3.322125 2.064628 2.081550 21 22 23 21 H 0.000000 22 O 2.083239 0.000000 23 O 2.083239 2.334255 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8240989 0.9627754 0.9057404 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 373.6866538311 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= 0.000289 0.000000 0.000165 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.490336336839E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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=9.64D-08 Max=8.98D-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 0.001245488 -0.000029394 0.000540845 2 6 0.003713440 -0.000142747 0.002397917 3 6 0.001689576 -0.000007480 0.000814055 4 6 0.001689907 0.000007538 0.000814205 5 6 0.003714217 0.000142841 0.002398505 6 6 0.001245951 0.000029445 0.000541119 7 1 0.000071959 0.000001528 0.000022269 8 1 0.000534560 -0.000000280 0.000360674 9 1 0.000146091 -0.000006837 -0.000184208 10 1 0.000146138 0.000006866 -0.000184216 11 1 0.000534679 0.000000283 0.000360761 12 1 0.000072030 -0.000001521 0.000022316 13 1 -0.000102093 -0.000025191 0.000150998 14 1 -0.000102110 0.000025163 0.000150984 15 6 -0.003950370 -0.000004773 -0.002838476 16 6 -0.003950378 0.000004839 -0.002838461 17 6 -0.000642302 -0.000000130 0.000484241 18 1 -0.000377529 -0.000000192 -0.000282617 19 1 -0.000377555 0.000000204 -0.000282637 20 1 -0.000091994 -0.000000047 0.000252968 21 1 0.000156347 0.000000022 -0.000019841 22 8 -0.002683157 -0.000020764 -0.001340875 23 8 -0.002682896 0.000020626 -0.001340525 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950378 RMS 0.001304308 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 = 0.003944458 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 5.15692 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669928 -0.731146 1.453652 2 6 0 1.315226 -1.420009 0.499415 3 6 0 2.177293 -0.771571 -0.544084 4 6 0 2.177170 0.771939 -0.543887 5 6 0 1.314970 1.419973 0.499754 6 6 0 0.669793 0.730767 1.453825 7 1 0 0.086260 -1.227333 2.225851 8 1 0 1.267991 -2.506242 0.445463 9 1 0 3.219089 -1.129409 -0.390241 10 1 0 3.218903 1.129905 -0.389917 11 1 0 1.267532 2.506210 0.446055 12 1 0 0.086029 1.226665 2.226137 13 1 0 1.887449 1.143324 -1.547305 14 1 0 1.887598 -1.142746 -1.547588 15 6 0 -0.867474 0.672905 -1.211223 16 6 0 -0.867380 -0.672631 -1.211383 17 6 0 -2.402868 -0.000155 0.346783 18 1 0 -0.358715 1.451148 -1.735177 19 1 0 -0.358508 -1.450679 -1.735517 20 1 0 -3.467126 -0.000196 0.078017 21 1 0 -2.167572 -0.000269 1.418279 22 8 0 -1.777527 1.167066 -0.262578 23 8 0 -1.777368 -1.167144 -0.262859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342203 0.000000 3 C 2.502945 1.500841 0.000000 4 C 2.919111 2.576056 1.543510 0.000000 5 C 2.439942 2.839982 2.576056 1.500841 0.000000 6 C 1.461913 2.439942 2.919112 2.502945 1.342203 7 H 1.087732 2.127924 3.500383 4.005053 3.390778 8 H 2.127226 1.088597 2.194338 3.542865 3.926871 9 H 3.171242 2.121468 1.112229 2.173552 3.304105 10 H 3.655069 3.304082 2.173552 1.112229 2.121466 11 H 3.442798 3.926871 3.542865 2.194339 1.088597 12 H 2.184192 3.390778 4.005054 3.500383 2.127924 13 H 3.741890 3.329741 2.181120 1.108473 2.143530 14 H 3.264901 2.143527 1.108474 2.181121 3.329721 15 C 3.381793 3.474298 3.435431 3.118493 2.872040 16 C 3.077199 2.872137 3.118511 3.435349 3.474137 17 C 3.346877 3.982901 4.729334 4.729289 3.982773 18 H 3.998643 4.004875 3.576384 2.882917 2.792331 19 H 3.427274 2.792355 2.882878 3.576266 4.004698 20 H 4.420620 5.006430 5.730751 5.730710 5.006314 21 H 2.930331 3.871674 4.829455 4.829408 3.871547 22 O 3.541002 4.103500 4.413407 3.984331 3.195098 23 O 3.020888 3.195175 3.984333 4.413320 4.103329 6 7 8 9 10 6 C 0.000000 7 H 2.184192 0.000000 8 H 3.442798 2.490357 0.000000 9 H 3.655098 4.082663 2.529990 0.000000 10 H 3.171223 4.712990 4.210164 2.259314 0.000000 11 H 2.127226 4.301444 5.012452 4.210189 2.530003 12 H 1.087732 2.453999 4.301445 4.713022 4.082646 13 H 3.264915 4.806351 4.204067 2.877043 1.764227 14 H 3.741868 4.182203 2.493048 1.764227 2.877068 15 C 3.077177 4.041533 4.172744 4.541182 4.193074 16 C 3.381680 3.609945 3.266049 4.193107 4.541107 17 C 3.346795 3.351510 4.445831 5.781420 5.781356 18 H 3.427319 4.802293 4.802322 4.611812 3.835659 19 H 3.998501 3.992511 2.918285 3.835646 4.611716 20 H 4.420550 4.329621 5.369974 6.797048 6.796991 21 H 2.930242 2.690283 4.362266 5.793256 5.793184 22 O 3.020890 3.924173 4.823867 5.500570 4.998191 23 O 3.540857 3.109729 3.401341 4.998223 5.500482 11 12 13 14 15 11 H 0.000000 12 H 2.490356 0.000000 13 H 2.493039 4.182216 0.000000 14 H 4.204043 4.806325 2.286070 0.000000 15 C 3.265858 3.609884 2.814933 3.316647 0.000000 16 C 4.172527 4.041393 3.316568 2.814951 1.345536 17 C 4.445622 3.351369 4.827208 4.827241 2.288630 18 H 2.918152 3.992519 2.274930 3.436481 1.067252 19 H 4.802107 4.802134 3.436364 2.274892 2.245782 20 H 5.369778 4.329495 5.711461 5.711487 2.978825 21 H 4.362063 2.690116 5.152251 5.152284 3.009601 22 O 3.401155 3.109678 3.883702 4.518808 1.404393 23 O 4.823640 3.923987 4.518733 3.883697 2.261212 16 17 18 19 20 16 C 0.000000 17 C 2.288630 0.000000 18 H 2.245782 3.258742 0.000000 19 H 1.067252 3.258742 2.901827 0.000000 20 H 2.978826 1.097671 3.880244 3.880247 0.000000 21 H 3.009600 1.097027 3.914443 3.914439 1.866854 22 O 2.261213 1.457661 2.064529 3.322011 2.081646 23 O 1.404392 1.457661 3.322010 2.064529 2.081645 21 22 23 21 H 0.000000 22 O 2.083287 0.000000 23 O 2.083286 2.334209 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8194018 0.9550076 0.8998904 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 373.1728920733 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= 0.000312 0.000000 0.000188 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.498365906379E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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=4.18D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.32D-08 Max=8.66D-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 0.001274339 -0.000021875 0.000561848 2 6 0.003241704 -0.000097665 0.002055692 3 6 0.001592038 -0.000006703 0.000770886 4 6 0.001592328 0.000006745 0.000771023 5 6 0.003242385 0.000097743 0.002056194 6 6 0.001274738 0.000021940 0.000562090 7 1 0.000083332 0.000001299 0.000030441 8 1 0.000452289 0.000004679 0.000302505 9 1 0.000133982 -0.000005840 -0.000140921 10 1 0.000134023 0.000005860 -0.000140924 11 1 0.000452395 -0.000004679 0.000302579 12 1 0.000083396 -0.000001291 0.000030483 13 1 -0.000065488 -0.000020871 0.000135251 14 1 -0.000065505 0.000020851 0.000135236 15 6 -0.003534585 -0.000003242 -0.002477309 16 6 -0.003534599 0.000003290 -0.002477307 17 6 -0.000587553 -0.000000116 0.000441127 18 1 -0.000343144 -0.000000662 -0.000252531 19 1 -0.000343164 0.000000671 -0.000252546 20 1 -0.000080456 -0.000000043 0.000243684 21 1 0.000153361 0.000000021 -0.000026984 22 8 -0.002578012 -0.000016981 -0.001315393 23 8 -0.002577801 0.000016869 -0.001315122 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534599 RMS 0.001175660 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 = 0.003872902 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 5.41477 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675115 -0.731172 1.456044 2 6 0 1.327600 -1.420320 0.507142 3 6 0 2.183559 -0.771543 -0.540998 4 6 0 2.183437 0.771912 -0.540800 5 6 0 1.327345 1.420285 0.507483 6 6 0 0.674982 0.730793 1.456218 7 1 0 0.090484 -1.227291 2.227571 8 1 0 1.288117 -2.507142 0.458749 9 1 0 3.226273 -1.129920 -0.396024 10 1 0 3.226090 1.130418 -0.395700 11 1 0 1.287662 2.507111 0.459344 12 1 0 0.090257 1.226623 2.227858 13 1 0 1.884776 1.142651 -1.541999 14 1 0 1.884925 -1.142074 -1.542282 15 6 0 -0.881100 0.672884 -1.220720 16 6 0 -0.881006 -0.672611 -1.220880 17 6 0 -2.405167 -0.000156 0.348494 18 1 0 -0.374372 1.451094 -1.746639 19 1 0 -0.374165 -1.450624 -1.746980 20 1 0 -3.471789 -0.000198 0.089372 21 1 0 -2.160063 -0.000268 1.417847 22 8 0 -1.785242 1.167051 -0.266541 23 8 0 -1.785082 -1.167130 -0.266821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 C 2.503041 1.500726 0.000000 4 C 2.919192 2.576145 1.543454 0.000000 5 C 2.440070 2.840605 2.576145 1.500726 0.000000 6 C 1.461965 2.440070 2.919194 2.503040 1.342042 7 H 1.087741 2.127813 3.500520 4.005139 3.390898 8 H 2.127073 1.088615 2.193995 3.543005 3.927925 9 H 3.177666 2.122499 1.112072 2.173806 3.305419 10 H 3.660867 3.305397 2.173806 1.112073 2.122497 11 H 3.443123 3.927925 3.543005 2.193996 1.088615 12 H 2.184197 3.390898 4.005141 3.500520 2.127813 13 H 3.736677 3.328400 2.180690 1.108623 2.142005 14 H 3.259209 2.142002 1.108623 2.180691 3.328380 15 C 3.399742 3.499338 3.455506 3.140618 2.902158 16 C 3.096912 2.902252 3.140635 3.455425 3.499181 17 C 3.353981 3.996946 4.737366 4.737322 3.996821 18 H 4.015083 4.027562 3.596762 2.908217 2.824510 19 H 3.446442 2.824533 2.908178 3.596646 4.027389 20 H 4.427068 5.022490 5.742412 5.742373 5.022378 21 H 2.928125 3.874238 4.826903 4.826858 3.874113 22 O 3.553013 4.121026 4.425477 3.997720 3.217365 23 O 3.034945 3.217438 3.997721 4.425391 4.120857 6 7 8 9 10 6 C 0.000000 7 H 2.184197 0.000000 8 H 3.443124 2.490195 0.000000 9 H 3.660893 4.089731 2.526623 0.000000 10 H 3.177649 4.719360 4.209235 2.260338 0.000000 11 H 2.127073 4.301815 5.014252 4.209259 2.526636 12 H 1.087741 2.453914 4.301816 4.719391 4.089715 13 H 3.259223 4.800600 4.204757 2.877056 1.764447 14 H 3.736656 4.176011 2.494738 1.764447 2.877080 15 C 3.096892 4.055287 4.199843 4.560783 4.214143 16 C 3.399631 3.625365 3.300265 4.214174 4.560709 17 C 3.353901 3.356347 4.465140 5.791700 5.791638 18 H 3.446487 4.814995 4.826513 4.631462 3.858911 19 H 4.014943 4.007846 2.957135 3.858898 4.631368 20 H 4.426999 4.332140 5.392393 6.809987 6.809931 21 H 2.928038 2.688160 4.369694 5.794727 5.794657 22 O 3.034949 3.933422 4.844715 5.514356 5.013129 23 O 3.552870 3.121435 3.430252 5.013158 5.514270 11 12 13 14 15 11 H 0.000000 12 H 2.490195 0.000000 13 H 2.494729 4.176024 0.000000 14 H 4.204733 4.800575 2.284724 0.000000 15 C 3.300080 3.625307 2.823822 3.323908 0.000000 16 C 4.199631 4.055149 3.323830 2.823839 1.345495 17 C 4.464936 3.356209 4.825306 4.825339 2.288710 18 H 2.957008 4.007855 2.289272 3.445388 1.067227 19 H 4.826303 4.814840 3.445274 2.289234 2.245711 20 H 5.392202 4.332018 5.714916 5.714941 2.980109 21 H 4.369495 2.687996 5.140786 5.140818 3.008474 22 O 3.430073 3.121389 3.885411 4.519922 1.404326 23 O 4.844493 3.933240 4.519847 3.885405 2.261140 16 17 18 19 20 16 C 0.000000 17 C 2.288710 0.000000 18 H 2.245711 3.258809 0.000000 19 H 1.067227 3.258809 2.901718 0.000000 20 H 2.980110 1.097646 3.882161 3.882164 0.000000 21 H 3.008473 1.097083 3.912686 3.912684 1.866941 22 O 2.261141 1.457720 2.064443 3.321906 2.081726 23 O 1.404325 1.457720 3.321905 2.064442 2.081726 21 22 23 21 H 0.000000 22 O 2.083335 0.000000 23 O 2.083335 2.334181 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8148599 0.9471343 0.8939084 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 372.6539054193 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= 0.000335 0.000000 0.000209 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.505556203132E-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=3.90D-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=8.36D-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 0.001285202 -0.000015688 0.000578328 2 6 0.002822707 -0.000065836 0.001754849 3 6 0.001494822 -0.000005689 0.000726846 4 6 0.001495079 0.000005721 0.000726972 5 6 0.002823306 0.000065902 0.001755280 6 6 0.001285548 0.000015760 0.000578540 7 1 0.000091598 0.000001171 0.000037180 8 1 0.000379910 0.000006786 0.000251140 9 1 0.000123656 -0.000004969 -0.000104135 10 1 0.000123691 0.000004982 -0.000104137 11 1 0.000380004 -0.000006787 0.000251204 12 1 0.000091652 -0.000001163 0.000037215 13 1 -0.000035038 -0.000017049 0.000119834 14 1 -0.000035053 0.000017034 0.000119820 15 6 -0.003162923 -0.000002281 -0.002165002 16 6 -0.003162933 0.000002315 -0.002164999 17 6 -0.000541087 -0.000000102 0.000394925 18 1 -0.000310425 -0.000001000 -0.000224437 19 1 -0.000310440 0.000001008 -0.000224448 20 1 -0.000069102 -0.000000039 0.000231514 21 1 0.000147052 0.000000018 -0.000033812 22 8 -0.002458697 -0.000014659 -0.001271440 23 8 -0.002458532 0.000014564 -0.001271235 ------------------------------------------------------------------- Cartesian Forces: Max 0.003162933 RMS 0.001060871 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 = 0.003796923 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 5.67262 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680920 -0.731189 1.458755 2 6 0 1.339601 -1.420548 0.514492 3 6 0 2.190112 -0.771518 -0.537765 4 6 0 2.189991 0.771887 -0.537567 5 6 0 1.339349 1.420514 0.514834 6 6 0 0.680788 0.730810 1.458930 7 1 0 0.095580 -1.227245 2.229794 8 1 0 1.306926 -2.507818 0.471008 9 1 0 3.233572 -1.130393 -0.400689 10 1 0 3.233390 1.130891 -0.400366 11 1 0 1.306475 2.507787 0.471607 12 1 0 0.095355 1.226577 2.230083 13 1 0 1.883323 1.142039 -1.536708 14 1 0 1.883471 -1.141463 -1.536992 15 6 0 -0.894700 0.672868 -1.229984 16 6 0 -0.894606 -0.672594 -1.230144 17 6 0 -2.407536 -0.000156 0.350183 18 1 0 -0.390131 1.451034 -1.757997 19 1 0 -0.389924 -1.450565 -1.758338 20 1 0 -3.476553 -0.000200 0.101284 21 1 0 -2.152074 -0.000267 1.417178 22 8 0 -1.793409 1.167042 -0.270790 23 8 0 -1.793249 -1.167121 -0.271070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341906 0.000000 3 C 2.503075 1.500618 0.000000 4 C 2.919218 2.576191 1.543405 0.000000 5 C 2.440152 2.841062 2.576192 1.500618 0.000000 6 C 1.461999 2.440152 2.919219 2.503074 1.341906 7 H 1.087747 2.127725 3.500591 4.005168 3.390969 8 H 2.126955 1.088629 2.193713 3.543090 3.928709 9 H 3.183227 2.123411 1.111931 2.174044 3.306567 10 H 3.665894 3.306546 2.174044 1.111931 2.123409 11 H 3.443363 3.928709 3.543090 2.193714 1.088629 12 H 2.184189 3.390970 4.005169 3.500590 2.127725 13 H 3.731965 3.327147 2.180300 1.108757 2.140626 14 H 3.254068 2.140624 1.108757 2.180301 3.327128 15 C 3.418080 3.523874 3.475843 3.163000 2.931610 16 C 3.117033 2.931701 3.163015 3.475763 3.523720 17 C 3.361829 4.010678 4.745716 4.745672 4.010556 18 H 4.031965 4.049958 3.617507 2.933892 2.856185 19 H 3.466107 2.856206 2.933853 3.617394 4.049788 20 H 4.434147 5.038201 5.754512 5.754474 5.038092 21 H 2.926060 3.876059 4.824025 4.823980 3.875936 22 O 3.566078 4.138604 4.438213 4.011832 3.239696 23 O 3.050220 3.239765 4.011832 4.438127 4.138438 6 7 8 9 10 6 C 0.000000 7 H 2.184188 0.000000 8 H 3.443363 2.490091 0.000000 9 H 3.665920 4.095829 2.523712 0.000000 10 H 3.183210 4.724870 4.208415 2.261284 0.000000 11 H 2.126955 4.302087 5.015605 4.208439 2.523724 12 H 1.087747 2.453822 4.302087 4.724900 4.095813 13 H 3.254082 4.795422 4.205308 2.877092 1.764675 14 H 3.731943 4.170442 2.496276 1.764675 2.877115 15 C 3.117014 4.069539 4.225789 4.580623 4.235467 16 C 3.417972 3.641329 3.332972 4.235497 4.580551 17 C 3.361751 3.362182 4.483323 5.802012 5.801952 18 H 3.466152 4.828205 4.849842 4.651588 3.882726 19 H 4.031828 4.023777 2.994506 3.882711 4.651496 20 H 4.434080 4.335473 5.413549 6.823130 6.823076 21 H 2.925974 2.686590 4.375811 5.795430 5.795361 22 O 3.050226 3.943831 4.864867 5.528619 5.028600 23 O 3.565936 3.134582 3.458212 5.028626 5.528533 11 12 13 14 15 11 H 0.000000 12 H 2.490091 0.000000 13 H 2.496267 4.170455 0.000000 14 H 4.205285 4.795396 2.283502 0.000000 15 C 3.332793 3.641273 2.834010 3.332309 0.000000 16 C 4.225582 4.069404 3.332232 2.834027 1.345463 17 C 4.483124 3.362047 4.824567 4.824598 2.288791 18 H 2.994383 4.023787 2.305003 3.455307 1.067207 19 H 4.849636 4.828052 3.455195 2.304965 2.245645 20 H 5.413363 4.335355 5.719791 5.719815 2.981822 21 H 4.375615 2.686429 5.129789 5.129822 3.006920 22 O 3.458039 3.134540 3.888642 4.522379 1.404258 23 O 4.864649 3.943651 4.522305 3.888636 2.261077 16 17 18 19 20 16 C 0.000000 17 C 2.288791 0.000000 18 H 2.245645 3.258880 0.000000 19 H 1.067207 3.258881 2.901599 0.000000 20 H 2.981822 1.097611 3.884457 3.884460 0.000000 21 H 3.006919 1.097150 3.910557 3.910554 1.867036 22 O 2.261077 1.457776 2.064371 3.321812 2.081794 23 O 1.404257 1.457776 3.321811 2.064371 2.081794 21 22 23 21 H 0.000000 22 O 2.083383 0.000000 23 O 2.083383 2.334163 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8104614 0.9391780 0.8878104 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 372.1304433509 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= 0.000357 0.000000 0.000228 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.512003336576E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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=8.76D-08 Max=8.09D-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 0.001278403 -0.000010664 0.000588430 2 6 0.002454373 -0.000043800 0.001493714 3 6 0.001397938 -0.000004556 0.000681572 4 6 0.001398162 0.000004580 0.000681687 5 6 0.002454902 0.000043857 0.001494084 6 6 0.001278702 0.000010739 0.000588614 7 1 0.000096977 0.000001084 0.000042394 8 1 0.000317353 0.000007003 0.000206704 9 1 0.000114590 -0.000004219 -0.000073714 10 1 0.000114621 0.000004227 -0.000073714 11 1 0.000317436 -0.000007005 0.000206759 12 1 0.000097023 -0.000001076 0.000042424 13 1 -0.000010542 -0.000013709 0.000105187 14 1 -0.000010556 0.000013700 0.000105173 15 6 -0.002831239 -0.000001689 -0.001895237 16 6 -0.002831245 0.000001712 -0.001895236 17 6 -0.000502461 -0.000000092 0.000346287 18 1 -0.000279791 -0.000001232 -0.000198697 19 1 -0.000279803 0.000001238 -0.000198704 20 1 -0.000058316 -0.000000035 0.000216807 21 1 0.000137873 0.000000018 -0.000039999 22 8 -0.002327262 -0.000013516 -0.001212342 23 8 -0.002327140 0.000013436 -0.001212191 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831245 RMS 0.000958212 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 = 0.003776466 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 5.93047 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687318 -0.731199 1.461788 2 6 0 1.351214 -1.420712 0.521459 3 6 0 2.196927 -0.771496 -0.534403 4 6 0 2.196807 0.771865 -0.534204 5 6 0 1.350965 1.420677 0.521803 6 6 0 0.687188 0.730821 1.461964 7 1 0 0.101514 -1.227193 2.232520 8 1 0 1.324400 -2.508315 0.482220 9 1 0 3.240985 -1.130824 -0.404267 10 1 0 3.240806 1.131322 -0.403943 11 1 0 1.323954 2.508285 0.482822 12 1 0 0.101291 1.226526 2.232811 13 1 0 1.883057 1.141489 -1.531472 14 1 0 1.883204 -1.140913 -1.531757 15 6 0 -0.908261 0.672856 -1.239025 16 6 0 -0.908167 -0.672582 -1.239184 17 6 0 -2.409996 -0.000157 0.351812 18 1 0 -0.405922 1.450971 -1.769201 19 1 0 -0.405716 -1.450501 -1.769542 20 1 0 -3.481396 -0.000202 0.113582 21 1 0 -2.143762 -0.000266 1.416248 22 8 0 -1.801981 1.167037 -0.275280 23 8 0 -1.801820 -1.167116 -0.275559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341791 0.000000 3 C 2.503062 1.500519 0.000000 4 C 2.919202 2.576207 1.543361 0.000000 5 C 2.440199 2.841389 2.576208 1.500519 0.000000 6 C 1.462020 2.440199 2.919203 2.503062 1.341791 7 H 1.087752 2.127658 3.500611 4.005152 3.391002 8 H 2.126868 1.088642 2.193483 3.543133 3.929282 9 H 3.187958 2.124203 1.111805 2.174262 3.307558 10 H 3.670182 3.307537 2.174263 1.111805 2.124201 11 H 3.443536 3.929282 3.543133 2.193484 1.088642 12 H 2.184168 3.391002 4.005153 3.500610 2.127657 13 H 3.727782 3.325997 2.179948 1.108876 2.139394 14 H 3.249510 2.139392 1.108876 2.179949 3.325978 15 C 3.436806 3.547894 3.496403 3.185596 2.960380 16 C 3.137557 2.960467 3.185610 3.496325 3.547744 17 C 3.370434 4.024109 4.754375 4.754332 4.023989 18 H 4.049238 4.072003 3.638531 2.959831 2.887259 19 H 3.486203 2.887279 2.959792 3.638420 4.071837 20 H 4.441869 5.053547 5.766987 5.766949 5.053440 21 H 2.924270 3.877263 4.820935 4.820891 3.877142 22 O 3.580128 4.156185 4.451552 4.026600 3.262015 23 O 3.066628 3.262081 4.026598 4.451467 4.156022 6 7 8 9 10 6 C 0.000000 7 H 2.184168 0.000000 8 H 3.443536 2.490035 0.000000 9 H 3.670207 4.101001 2.521238 0.000000 10 H 3.187942 4.729554 4.207714 2.262146 0.000000 11 H 2.126868 4.302278 5.016601 4.207737 2.521250 12 H 1.087752 2.453719 4.302279 4.729583 4.100986 13 H 3.249524 4.790844 4.205725 2.877146 1.764910 14 H 3.727761 4.165530 2.497630 1.764910 2.877168 15 C 3.137539 4.084293 4.250566 4.600687 4.257030 16 C 3.436699 3.657838 3.364150 4.257058 4.600617 17 C 3.370358 3.369029 4.500398 5.812371 5.812312 18 H 3.486248 4.841882 4.872254 4.672113 3.907010 19 H 4.049103 4.040253 3.030298 3.906994 4.672022 20 H 4.441804 4.339660 5.433434 6.836438 6.836386 21 H 2.924185 2.685687 4.380738 5.795510 5.795443 22 O 3.066636 3.955337 4.884289 5.543312 5.044554 23 O 3.579988 3.149087 3.485154 5.044578 5.543228 11 12 13 14 15 11 H 0.000000 12 H 2.490034 0.000000 13 H 2.497621 4.165543 0.000000 14 H 4.205703 4.790819 2.282402 0.000000 15 C 3.363977 3.657785 2.845452 3.341814 0.000000 16 C 4.250364 4.084161 3.341739 2.845467 1.345438 17 C 4.500203 3.368897 4.824978 4.825010 2.288868 18 H 3.030180 4.040264 2.322007 3.466170 1.067190 19 H 4.872053 4.841731 3.466060 2.321969 2.245583 20 H 5.433253 4.339544 5.725995 5.726019 2.983886 21 H 4.380545 2.685528 5.119368 5.119400 3.005001 22 O 3.484987 3.149048 3.893350 4.526141 1.404192 23 O 4.884075 3.955158 4.526068 3.893343 2.261020 16 17 18 19 20 16 C 0.000000 17 C 2.288868 0.000000 18 H 2.245583 3.258954 0.000000 19 H 1.067190 3.258954 2.901472 0.000000 20 H 2.983887 1.097567 3.887070 3.887072 0.000000 21 H 3.005000 1.097225 3.908102 3.908099 1.867138 22 O 2.261020 1.457830 2.064315 3.321729 2.081850 23 O 1.404191 1.457830 3.321728 2.064315 2.081849 21 22 23 21 H 0.000000 22 O 2.083429 0.000000 23 O 2.083429 2.334153 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8061962 0.9311625 0.8816148 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 371.6034305595 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 0.000244 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.517792200677E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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=7.84D-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 0.001255100 -0.000006710 0.000590824 2 6 0.002133788 -0.000028863 0.001269967 3 6 0.001301483 -0.000003431 0.000635087 4 6 0.001301680 0.000003449 0.000635192 5 6 0.002134255 0.000028912 0.001270287 6 6 0.001255358 0.000006785 0.000590982 7 1 0.000099733 0.000001015 0.000046049 8 1 0.000264232 0.000006156 0.000169050 9 1 0.000106334 -0.000003562 -0.000049324 10 1 0.000106360 0.000003565 -0.000049323 11 1 0.000264306 -0.000006158 0.000169098 12 1 0.000099773 -0.000001007 0.000046075 13 1 0.000008373 -0.000010875 0.000091673 14 1 0.000008360 0.000010870 0.000091661 15 6 -0.002535427 -0.000001324 -0.001662194 16 6 -0.002535431 0.000001338 -0.001662191 17 6 -0.000470953 -0.000000082 0.000296217 18 1 -0.000251494 -0.000001376 -0.000175464 19 1 -0.000251502 0.000001381 -0.000175470 20 1 -0.000048461 -0.000000031 0.000200035 21 1 0.000126394 0.000000017 -0.000045219 22 8 -0.002186173 -0.000013210 -0.001141558 23 8 -0.002186090 0.000013139 -0.001141452 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535431 RMS 0.000866042 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 = 0.003862143 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.18833 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694273 -0.731204 1.465134 2 6 0 1.362444 -1.420826 0.528056 3 6 0 2.203971 -0.771476 -0.530933 4 6 0 2.203852 0.771846 -0.530733 5 6 0 1.362197 1.420792 0.528402 6 6 0 0.694144 0.730826 1.465310 7 1 0 0.108233 -1.227136 2.235731 8 1 0 1.340582 -2.508676 0.492414 9 1 0 3.248507 -1.131211 -0.406826 10 1 0 3.248329 1.131710 -0.406502 11 1 0 1.340140 2.508646 0.493019 12 1 0 0.108013 1.226469 2.236023 13 1 0 1.883901 1.140997 -1.526322 14 1 0 1.884047 -1.140421 -1.526608 15 6 0 -0.921771 0.672847 -1.247853 16 6 0 -0.921678 -0.672573 -1.248013 17 6 0 -2.412572 -0.000157 0.353339 18 1 0 -0.421693 1.450905 -1.780218 19 1 0 -0.421488 -1.450435 -1.780560 20 1 0 -3.486300 -0.000204 0.126077 21 1 0 -2.135305 -0.000265 1.415038 22 8 0 -1.810897 1.167033 -0.279963 23 8 0 -1.810736 -1.167113 -0.280242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341695 0.000000 3 C 2.503017 1.500427 0.000000 4 C 2.919156 2.576201 1.543322 0.000000 5 C 2.440221 2.841618 2.576201 1.500427 0.000000 6 C 1.462031 2.440221 2.919157 2.503016 1.341695 7 H 1.087755 2.127607 3.500596 4.005106 3.391006 8 H 2.126806 1.088653 2.193295 3.543146 3.929692 9 H 3.191919 2.124880 1.111695 2.174461 3.308404 10 H 3.673782 3.308383 2.174462 1.111696 2.124878 11 H 3.443658 3.929692 3.543146 2.193295 1.088653 12 H 2.184138 3.391006 4.005106 3.500596 2.127607 13 H 3.724132 3.324955 2.179633 1.108981 2.138305 14 H 3.245541 2.138303 1.108981 2.179634 3.324936 15 C 3.455902 3.571408 3.517145 3.208362 2.988481 16 C 3.158465 2.988564 3.208374 3.517069 3.571262 17 C 3.379793 4.037273 4.763333 4.763291 4.037156 18 H 4.066852 4.093667 3.659754 2.985937 2.917687 19 H 3.506671 2.917704 2.985898 3.659645 4.093504 20 H 4.450239 5.068537 5.779767 5.779731 5.068434 21 H 2.922891 3.878012 4.817768 4.817724 3.877892 22 O 3.595072 4.173728 4.465420 4.041939 3.284262 23 O 3.084060 3.284325 4.041936 4.465336 4.173567 6 7 8 9 10 6 C 0.000000 7 H 2.184137 0.000000 8 H 3.443658 2.490017 0.000000 9 H 3.673806 4.105317 2.519170 0.000000 10 H 3.191904 4.733472 4.207132 2.262921 0.000000 11 H 2.126806 4.302407 5.017322 4.207154 2.519182 12 H 1.087755 2.453605 4.302407 4.733499 4.105302 13 H 3.245555 4.786867 4.206020 2.877213 1.765147 14 H 3.724112 4.161277 2.498784 1.765147 2.877235 15 C 3.158449 4.099536 4.274208 4.620949 4.278804 16 C 3.455796 3.674877 3.393844 4.278830 4.620880 17 C 3.379719 3.376881 4.516433 5.822795 5.822738 18 H 3.506716 4.855982 4.893745 4.692962 3.931671 19 H 4.066719 4.057222 3.064502 3.931654 4.692873 20 H 4.450175 4.344728 5.452102 6.849875 6.849824 21 H 2.922808 2.685555 4.384649 5.795141 5.795075 22 O 3.084070 3.967848 4.902981 5.558380 5.060932 23 O 3.594934 3.164832 3.511067 5.060954 5.558297 11 12 13 14 15 11 H 0.000000 12 H 2.490016 0.000000 13 H 2.498775 4.161289 0.000000 14 H 4.205998 4.786842 2.281418 0.000000 15 C 3.393677 3.674826 2.858060 3.352352 0.000000 16 C 4.274011 4.099406 3.352278 2.858074 1.345419 17 C 4.516243 3.376752 4.826494 4.826524 2.288938 18 H 3.064389 4.057234 2.340143 3.477891 1.067176 19 H 4.893548 4.855834 3.477783 2.340105 2.245525 20 H 5.451926 4.344615 5.733395 5.733418 2.986216 21 H 4.384459 2.685399 5.109608 5.109640 3.002787 22 O 3.510906 3.164796 3.899439 4.531124 1.404128 23 O 4.902771 3.967672 4.531052 3.899431 2.260969 16 17 18 19 20 16 C 0.000000 17 C 2.288938 0.000000 18 H 2.245525 3.259025 0.000000 19 H 1.067176 3.259025 2.901339 0.000000 20 H 2.986216 1.097515 3.889922 3.889923 0.000000 21 H 3.002786 1.097306 3.905383 3.905381 1.867246 22 O 2.260969 1.457881 2.064276 3.321654 2.081895 23 O 1.404128 1.457881 3.321654 2.064276 2.081894 21 22 23 21 H 0.000000 22 O 2.083471 0.000000 23 O 2.083471 2.334146 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8020559 0.9231120 0.8753407 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 371.0738586946 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= 0.000395 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.522996368765E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-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=8.31D-08 Max=7.61D-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 0.001217108 -0.000003746 0.000584891 2 6 0.001857235 -0.000018939 0.001080598 3 6 0.001205757 -0.000002438 0.000587746 4 6 0.001205931 0.000002452 0.000587839 5 6 0.001857646 0.000018984 0.001080876 6 6 0.001217333 0.000003818 0.000585030 7 1 0.000100170 0.000000952 0.000048186 8 1 0.000219875 0.000004873 0.000137788 9 1 0.000098548 -0.000003000 -0.000030454 10 1 0.000098571 0.000003000 -0.000030453 11 1 0.000219941 -0.000004875 0.000137830 12 1 0.000100204 -0.000000945 0.000048207 13 1 0.000022229 -0.000008521 0.000079530 14 1 0.000022217 0.000008519 0.000079518 15 6 -0.002271492 -0.000001090 -0.001460609 16 6 -0.002271497 0.000001097 -0.001460610 17 6 -0.000445542 -0.000000071 0.000245973 18 1 -0.000225636 -0.000001452 -0.000154727 19 1 -0.000225644 0.000001456 -0.000154731 20 1 -0.000039830 -0.000000027 0.000181771 21 1 0.000113256 0.000000015 -0.000049207 22 8 -0.002038219 -0.000013366 -0.001062533 23 8 -0.002038162 0.000013303 -0.001062458 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271497 RMS 0.000782874 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 = 0.004065090 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.44619 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701735 -0.731205 1.468774 2 6 0 1.373314 -1.420904 0.534309 3 6 0 2.211210 -0.771459 -0.527379 4 6 0 2.211092 0.771829 -0.527179 5 6 0 1.373070 1.420870 0.534656 6 6 0 0.701607 0.730828 1.468951 7 1 0 0.115667 -1.227074 2.239394 8 1 0 1.355565 -2.508934 0.501658 9 1 0 3.256126 -1.131556 -0.408473 10 1 0 3.255949 1.132055 -0.408150 11 1 0 1.355128 2.508905 0.502267 12 1 0 0.115449 1.226408 2.239688 13 1 0 1.885746 1.140561 -1.521277 14 1 0 1.885891 -1.139985 -1.521564 15 6 0 -0.935226 0.672840 -1.256483 16 6 0 -0.935132 -0.672566 -1.256643 17 6 0 -2.415292 -0.000158 0.354723 18 1 0 -0.437409 1.450836 -1.791033 19 1 0 -0.437204 -1.450366 -1.791375 20 1 0 -3.491253 -0.000206 0.138573 21 1 0 -2.126888 -0.000265 1.413539 22 8 0 -1.820097 1.167029 -0.284788 23 8 0 -1.819935 -1.167109 -0.285067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341614 0.000000 3 C 2.502951 1.500343 0.000000 4 C 2.919092 2.576180 1.543288 0.000000 5 C 2.440225 2.841774 2.576181 1.500343 0.000000 6 C 1.462033 2.440225 2.919093 2.502950 1.341614 7 H 1.087757 2.127572 3.500560 4.005039 3.390988 8 H 2.126764 1.088664 2.193140 3.543139 3.929982 9 H 3.195191 2.125450 1.111601 2.174640 3.309120 10 H 3.676764 3.309100 2.174641 1.111601 2.125448 11 H 3.443744 3.929982 3.543139 2.193141 1.088664 12 H 2.184099 3.390988 4.005040 3.500559 2.127571 13 H 3.720994 3.324022 2.179354 1.109074 2.137352 14 H 3.242136 2.137349 1.109074 2.179355 3.324004 15 C 3.475343 3.594448 3.538029 3.231253 3.015950 16 C 3.179728 3.016031 3.231265 3.537954 3.594304 17 C 3.389896 4.050223 4.772581 4.772541 4.050109 18 H 4.084764 4.114951 3.681114 3.012132 2.947467 19 H 3.527456 2.947482 3.012092 3.681007 4.114791 20 H 4.459254 5.083208 5.792790 5.792755 5.083107 21 H 2.922060 3.878489 4.814665 4.814622 3.878371 22 O 3.610804 4.191204 4.479734 4.057760 3.306393 23 O 3.102385 3.306453 4.057756 4.479651 4.191046 6 7 8 9 10 6 C 0.000000 7 H 2.184099 0.000000 8 H 3.443744 2.490027 0.000000 9 H 3.676787 4.108869 2.517467 0.000000 10 H 3.195176 4.736702 4.206663 2.263612 0.000000 11 H 2.126764 4.302488 5.017839 4.206685 2.517478 12 H 1.087757 2.453481 4.302489 4.736729 4.108855 13 H 3.242149 4.783463 4.206207 2.877289 1.765385 14 H 3.720974 4.157653 2.499739 1.765385 2.877310 15 C 3.179713 4.115240 4.296797 4.641378 4.300755 16 C 3.475240 3.692415 3.422158 4.300780 4.641310 17 C 3.389824 3.385714 4.531546 5.833310 5.833254 18 H 3.527501 4.870465 4.914363 4.714066 3.956625 19 H 4.084633 4.074631 3.097191 3.956607 4.713979 20 H 4.459192 4.350692 5.469661 6.863405 6.863356 21 H 2.921978 2.686289 4.387759 5.794513 5.794448 22 O 3.102396 3.981256 4.920978 5.573762 5.077665 23 O 3.610668 3.181675 3.535991 5.077685 5.573680 11 12 13 14 15 11 H 0.000000 12 H 2.490027 0.000000 13 H 2.499730 4.157665 0.000000 14 H 4.206185 4.783439 2.280546 0.000000 15 C 3.421996 3.692366 2.871717 3.363822 0.000000 16 C 4.296604 4.115112 3.363750 2.871730 1.345405 17 C 4.531361 3.385588 4.829031 4.829062 2.288997 18 H 3.097083 4.074645 2.359256 3.490371 1.067166 19 H 4.914171 4.870319 3.490265 2.359218 2.245470 20 H 5.469490 4.350582 5.741827 5.741849 2.988720 21 H 4.387571 2.686135 5.100574 5.100606 3.000358 22 O 3.535836 3.181642 3.906773 4.537209 1.404069 23 O 4.920772 3.981083 4.537139 3.906764 2.260922 16 17 18 19 20 16 C 0.000000 17 C 2.288997 0.000000 18 H 2.245470 3.259091 0.000000 19 H 1.067166 3.259091 2.901202 0.000000 20 H 2.988721 1.097458 3.892925 3.892927 0.000000 21 H 3.000357 1.097391 3.902475 3.902473 1.867359 22 O 2.260923 1.457929 2.064254 3.321588 2.081931 23 O 1.404069 1.457929 3.321588 2.064253 2.081931 21 22 23 21 H 0.000000 22 O 2.083509 0.000000 23 O 2.083509 2.334137 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980335 0.9150481 0.8690061 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 370.5426773138 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.527678713794E-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=3.91D-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=7.38D-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 0.001166711 -0.000001652 0.000570784 2 6 0.001620313 -0.000012469 0.000922006 3 6 0.001111283 -0.000001639 0.000540099 4 6 0.001111435 0.000001652 0.000540182 5 6 0.001620677 0.000012509 0.000922247 6 6 0.001166905 0.000001719 0.000570903 7 1 0.000098626 0.000000892 0.000048919 8 1 0.000183391 0.000003573 0.000112326 9 1 0.000091025 -0.000002508 -0.000016446 10 1 0.000091045 0.000002506 -0.000016445 11 1 0.000183448 -0.000003575 0.000112362 12 1 0.000098655 -0.000000885 0.000048937 13 1 0.000031665 -0.000006615 0.000068863 14 1 0.000031655 0.000006616 0.000068852 15 6 -0.002035704 -0.000000919 -0.001285809 16 6 -0.002035711 0.000000921 -0.001285810 17 6 -0.000425021 -0.000000061 0.000196918 18 1 -0.000202202 -0.000001473 -0.000136358 19 1 -0.000202207 0.000001476 -0.000136361 20 1 -0.000032593 -0.000000023 0.000162637 21 1 0.000099129 0.000000014 -0.000051796 22 8 -0.001886279 -0.000013675 -0.000978527 23 8 -0.001886246 0.000013617 -0.000978481 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035711 RMS 0.000707428 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 = 0.004354059 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 6.70407 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709648 -0.731204 1.472681 2 6 0 1.383863 -1.420956 0.540254 3 6 0 2.218607 -0.771444 -0.523766 4 6 0 2.218490 0.771814 -0.523565 5 6 0 1.383621 1.420923 0.540603 6 6 0 0.709522 0.730827 1.472859 7 1 0 0.123737 -1.227007 2.243464 8 1 0 1.369486 -2.509117 0.510057 9 1 0 3.263826 -1.131862 -0.409338 10 1 0 3.263652 1.132361 -0.409014 11 1 0 1.369053 2.509089 0.510668 12 1 0 0.123521 1.226341 2.243760 13 1 0 1.888455 1.140175 -1.516347 14 1 0 1.888600 -1.139599 -1.516634 15 6 0 -0.948624 0.672834 -1.264933 16 6 0 -0.948530 -0.672561 -1.265092 17 6 0 -2.418186 -0.000158 0.355927 18 1 0 -0.453053 1.450766 -1.801645 19 1 0 -0.452848 -1.450295 -1.801988 20 1 0 -3.496256 -0.000208 0.150881 21 1 0 -2.118694 -0.000264 1.411750 22 8 0 -1.829518 1.167022 -0.289710 23 8 0 -1.829357 -1.167102 -0.289988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341546 0.000000 3 C 2.502873 1.500267 0.000000 4 C 2.919018 2.576151 1.543258 0.000000 5 C 2.440217 2.841879 2.576151 1.500267 0.000000 6 C 1.462031 2.440217 2.919018 2.502873 1.341546 7 H 1.087759 2.127548 3.500511 4.004963 3.390955 8 H 2.126736 1.088675 2.193013 3.543119 3.930184 9 H 3.197866 2.125926 1.111521 2.174801 3.309723 10 H 3.679210 3.309704 2.174801 1.111521 2.125924 11 H 3.443803 3.930184 3.543119 2.193013 1.088675 12 H 2.184054 3.390955 4.004963 3.500511 2.127548 13 H 3.718324 3.323193 2.179107 1.109157 2.136520 14 H 3.239246 2.136518 1.109157 2.179108 3.323175 15 C 3.495099 3.617064 3.559019 3.254233 3.042854 16 C 3.201312 3.042931 3.254243 3.558946 3.616924 17 C 3.400723 4.063031 4.782112 4.782072 4.062920 18 H 4.102935 4.135885 3.702561 3.038356 2.976640 19 H 3.548513 2.976654 3.038316 3.702456 4.135728 20 H 4.468908 5.097617 5.805997 5.805963 5.097519 21 H 2.921901 3.878889 4.811769 4.811726 3.878773 22 O 3.627209 4.208597 4.494413 4.073972 3.328385 23 O 3.121467 3.328442 4.073967 4.494331 4.208442 6 7 8 9 10 6 C 0.000000 7 H 2.184053 0.000000 8 H 3.443803 2.490060 0.000000 9 H 3.679232 4.111761 2.516077 0.000000 10 H 3.197852 4.739338 4.206295 2.264223 0.000000 11 H 2.126736 4.302535 5.018206 4.206317 2.516088 12 H 1.087759 2.453348 4.302535 4.739364 4.111747 13 H 3.239259 4.780582 4.206302 2.877372 1.765619 14 H 3.718304 4.154602 2.500507 1.765619 2.877393 15 C 3.201298 4.131368 4.318453 4.661943 4.322849 16 C 3.494998 3.710409 3.449245 4.322872 4.661876 17 C 3.400652 3.395486 4.545887 5.843942 5.843887 18 H 3.548559 4.885290 4.934196 4.735365 3.981796 19 H 4.102806 4.092431 3.128507 3.981777 4.735279 20 H 4.468848 4.357555 5.486262 6.877005 6.876957 21 H 2.921820 2.687962 4.390307 5.793825 5.793761 22 O 3.121480 3.995441 4.938345 5.589395 5.094685 23 O 3.627074 3.199460 3.560010 5.094703 5.589314 11 12 13 14 15 11 H 0.000000 12 H 2.490059 0.000000 13 H 2.500498 4.154614 0.000000 14 H 4.206281 4.780558 2.279774 0.000000 15 C 3.449089 3.710362 2.886284 3.376108 0.000000 16 C 4.318265 4.131243 3.376037 2.886296 1.345395 17 C 4.545706 3.395363 4.832487 4.832517 2.289043 18 H 3.128404 4.092445 2.379185 3.503507 1.067159 19 H 4.934007 4.885147 3.503403 2.379147 2.245418 20 H 5.486096 4.357448 5.751107 5.751129 2.991311 21 H 4.390123 2.687811 5.092308 5.092339 2.997792 22 O 3.559860 3.199429 3.915187 4.544254 1.404014 23 O 4.938143 3.995270 4.544184 3.915178 2.260879 16 17 18 19 20 16 C 0.000000 17 C 2.289043 0.000000 18 H 2.245418 3.259148 0.000000 19 H 1.067159 3.259148 2.901061 0.000000 20 H 2.991311 1.097396 3.895994 3.895995 0.000000 21 H 2.997791 1.097478 3.899456 3.899454 1.867476 22 O 2.260880 1.457974 2.064247 3.321529 2.081961 23 O 1.404014 1.457974 3.321529 2.064247 2.081961 21 22 23 21 H 0.000000 22 O 2.083541 0.000000 23 O 2.083541 2.334125 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941229 0.9069895 0.8626269 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 370.0107170739 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 0.000267 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.531892622586E-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=4.07D-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=7.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 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 0.001106441 -0.000000293 0.000549318 2 6 0.001418193 -0.000008297 0.000790179 3 6 0.001018748 -0.000001062 0.000492820 4 6 0.001018884 0.000001074 0.000492894 5 6 0.001418513 0.000008334 0.000790389 6 6 0.001106611 0.000000355 0.000549421 7 1 0.000095459 0.000000833 0.000048430 8 1 0.000153746 0.000002474 0.000091933 9 1 0.000083670 -0.000002079 -0.000006548 10 1 0.000083687 0.000002075 -0.000006547 11 1 0.000153796 -0.000002475 0.000091965 12 1 0.000095484 -0.000000826 0.000048446 13 1 0.000037399 -0.000005112 0.000059652 14 1 0.000037390 0.000005114 0.000059643 15 6 -0.001824600 -0.000000789 -0.001133727 16 6 -0.001824607 0.000000786 -0.001133732 17 6 -0.000408074 -0.000000054 0.000150344 18 1 -0.000181085 -0.000001459 -0.000120169 19 1 -0.000181089 0.000001461 -0.000120171 20 1 -0.000026806 -0.000000020 0.000143278 21 1 0.000084664 0.000000012 -0.000052943 22 8 -0.001733217 -0.000013880 -0.000892450 23 8 -0.001733207 0.000013828 -0.000892423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824607 RMS 0.000638650 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 = 0.004675997 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 6.96195 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717954 -0.731200 1.476824 2 6 0 1.394142 -1.420990 0.545937 3 6 0 2.226127 -0.771431 -0.520115 4 6 0 2.226011 0.771800 -0.519914 5 6 0 1.393902 1.420957 0.546287 6 6 0 0.717829 0.730824 1.477002 7 1 0 0.132358 -1.226936 2.247891 8 1 0 1.382505 -2.509248 0.517732 9 1 0 3.271593 -1.132133 -0.409562 10 1 0 3.271420 1.132631 -0.409238 11 1 0 1.382076 2.509220 0.518347 12 1 0 0.132145 1.226271 2.248188 13 1 0 1.891883 1.139835 -1.511529 14 1 0 1.892027 -1.139258 -1.511817 15 6 0 -0.961970 0.672831 -1.273220 16 6 0 -0.961876 -0.672557 -1.273380 17 6 0 -2.421284 -0.000158 0.356919 18 1 0 -0.468621 1.450695 -1.812065 19 1 0 -0.468417 -1.450224 -1.812408 20 1 0 -3.501314 -0.000210 0.162825 21 1 0 -2.110892 -0.000263 1.409679 22 8 0 -1.839104 1.167013 -0.294682 23 8 0 -1.838943 -1.167094 -0.294961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341488 0.000000 3 C 2.502792 1.500198 0.000000 4 C 2.918940 2.576116 1.543231 0.000000 5 C 2.440202 2.841946 2.576116 1.500198 0.000000 6 C 1.462024 2.440202 2.918940 2.502792 1.341488 7 H 1.087760 2.127534 3.500459 4.004881 3.390912 8 H 2.126720 1.088686 2.192906 3.543091 3.930325 9 H 3.200043 2.126321 1.111453 2.174944 3.310232 10 H 3.681207 3.310213 2.174945 1.111453 2.126319 11 H 3.443844 3.930325 3.543091 2.192906 1.088686 12 H 2.184003 3.390912 4.004882 3.500458 2.127534 13 H 3.716064 3.322459 2.178889 1.109230 2.135795 14 H 3.236809 2.135793 1.109230 2.178890 3.322442 15 C 3.515137 3.639324 3.580087 3.277268 3.069272 16 C 3.223180 3.069346 3.277278 3.580015 3.639187 17 C 3.412246 4.075778 4.791919 4.791880 4.075669 18 H 4.121337 4.156517 3.724063 3.064571 3.005279 19 H 3.569806 3.005291 3.064531 3.723960 4.156363 20 H 4.479192 5.111837 5.819345 5.819311 5.111741 21 H 2.922524 3.879404 4.809214 4.809173 3.879290 22 O 3.644173 4.225906 4.509378 4.090487 3.350231 23 O 3.141169 3.350285 4.090481 4.509297 4.225753 6 7 8 9 10 6 C 0.000000 7 H 2.184003 0.000000 8 H 3.443844 2.490109 0.000000 9 H 3.681229 4.114103 2.514951 0.000000 10 H 3.200028 4.741477 4.206015 2.264764 0.000000 11 H 2.126720 4.302555 5.018468 4.206036 2.514961 12 H 1.087760 2.453207 4.302556 4.741502 4.114089 13 H 3.236822 4.778156 4.206326 2.877459 1.765849 14 H 3.716045 4.152051 2.501111 1.765848 2.877479 15 C 3.223168 4.147878 4.339320 4.682612 4.345052 16 C 3.515038 3.728812 3.475290 4.345073 4.682547 17 C 3.412177 3.406149 4.559628 5.854717 5.854664 18 H 3.569852 4.900422 4.953360 4.756808 4.007119 19 H 4.121210 4.110574 3.158639 4.007099 4.756723 20 H 4.479133 4.365310 5.502083 6.890657 6.890611 21 H 2.922444 2.690632 4.392539 5.793265 5.793202 22 O 3.141183 4.010279 4.955167 5.605221 5.111924 23 O 3.644040 3.218028 3.583235 5.111940 5.605141 11 12 13 14 15 11 H 0.000000 12 H 2.490108 0.000000 13 H 2.501102 4.152063 0.000000 14 H 4.206305 4.778133 2.279093 0.000000 15 C 3.475139 3.728767 2.901613 3.389084 0.000000 16 C 4.339136 4.147756 3.389015 2.901625 1.345388 17 C 4.559451 3.406028 4.836744 4.836773 2.289076 18 H 3.158540 4.110589 2.399779 3.517196 1.067155 19 H 4.953175 4.900280 3.517094 2.399740 2.245369 20 H 5.501921 4.365206 5.761054 5.761075 2.993907 21 H 4.392358 2.690483 5.084829 5.084861 2.995167 22 O 3.583091 3.218000 3.924503 4.552103 1.403965 23 O 4.954969 4.010111 4.552034 3.924493 2.260839 16 17 18 19 20 16 C 0.000000 17 C 2.289076 0.000000 18 H 2.245369 3.259197 0.000000 19 H 1.067155 3.259197 2.900919 0.000000 20 H 2.993907 1.097332 3.899044 3.899045 0.000000 21 H 2.995167 1.097564 3.896405 3.896403 1.867597 22 O 2.260840 1.458015 2.064255 3.321477 2.081986 23 O 1.403964 1.458015 3.321476 2.064255 2.081986 21 22 23 21 H 0.000000 22 O 2.083567 0.000000 23 O 2.083567 2.334107 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7903188 0.8989509 0.8562164 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 369.4786525431 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= 0.000426 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.535683550665E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-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=7.77D-08 Max=7.07D-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 0.001038911 0.000000510 0.000521777 2 6 0.001245879 -0.000005623 0.000680980 3 6 0.000928940 -0.000000681 0.000446613 4 6 0.000929059 0.000000692 0.000446678 5 6 0.001246162 0.000005657 0.000681162 6 6 0.001039059 -0.000000453 0.000521867 7 1 0.000091032 0.000000773 0.000046939 8 1 0.000129852 0.000001649 0.000075806 9 1 0.000076480 -0.000001708 0.000000025 10 1 0.000076495 0.000001704 0.000000026 11 1 0.000129896 -0.000001649 0.000075834 12 1 0.000091053 -0.000000768 0.000046952 13 1 0.000040169 -0.000003952 0.000051788 14 1 0.000040160 0.000003956 0.000051779 15 6 -0.001635104 -0.000000668 -0.001000860 16 6 -0.001635112 0.000000662 -0.001000864 17 6 -0.000393353 -0.000000046 0.000107430 18 1 -0.000162113 -0.000001424 -0.000105924 19 1 -0.000162118 0.000001426 -0.000105926 20 1 -0.000022389 -0.000000016 0.000124286 21 1 0.000070449 0.000000011 -0.000052717 22 8 -0.001581699 -0.000013839 -0.000806832 23 8 -0.001581705 0.000013791 -0.000806821 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635112 RMS 0.000575711 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 = 0.004980841 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 = 7.21983 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726596 -0.731196 1.481169 2 6 0 1.404205 -1.421011 0.551406 3 6 0 2.233740 -0.771419 -0.516447 4 6 0 2.233625 0.771789 -0.516245 5 6 0 1.403967 1.420978 0.551757 6 6 0 0.726472 0.730819 1.481348 7 1 0 0.141449 -1.226862 2.252622 8 1 0 1.394793 -2.509342 0.524815 9 1 0 3.279411 -1.132373 -0.409286 10 1 0 3.279239 1.132870 -0.408962 11 1 0 1.394368 2.509314 0.525432 12 1 0 0.141238 1.226198 2.252920 13 1 0 1.895882 1.139534 -1.506817 14 1 0 1.896026 -1.138956 -1.507106 15 6 0 -0.975272 0.672829 -1.281366 16 6 0 -0.975179 -0.672555 -1.281526 17 6 0 -2.424613 -0.000159 0.357675 18 1 0 -0.484122 1.450624 -1.822311 19 1 0 -0.483918 -1.450153 -1.822654 20 1 0 -3.506441 -0.000212 0.174257 21 1 0 -2.103630 -0.000262 1.407342 22 8 0 -1.848804 1.167001 -0.299670 23 8 0 -1.848642 -1.167082 -0.299949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341439 0.000000 3 C 2.502713 1.500136 0.000000 4 C 2.918863 2.576079 1.543208 0.000000 5 C 2.440182 2.841988 2.576080 1.500136 0.000000 6 C 1.462015 2.440182 2.918863 2.502712 1.341439 7 H 1.087760 2.127529 3.500407 4.004801 3.390863 8 H 2.126712 1.088697 2.192815 3.543059 3.930423 9 H 3.201816 2.126650 1.111395 2.175072 3.310663 10 H 3.682842 3.310645 2.175073 1.111395 2.126648 11 H 3.443872 3.930423 3.543059 2.192815 1.088697 12 H 2.183949 3.390863 4.004801 3.500407 2.127529 13 H 3.714151 3.321809 2.178697 1.109296 2.135162 14 H 3.234752 2.135161 1.109297 2.178698 3.321792 15 C 3.535426 3.661301 3.601210 3.300337 3.095294 16 C 3.245298 3.095366 3.300345 3.601139 3.661167 17 C 3.424437 4.088544 4.801997 4.801960 4.088438 18 H 4.139946 4.176912 3.745601 3.090756 3.033473 19 H 3.591308 3.033482 3.090715 3.745500 4.176761 20 H 4.490096 5.125949 5.832796 5.832764 5.125856 21 H 2.924020 3.880214 4.807122 4.807081 3.880102 22 O 3.661587 4.243135 4.524558 4.107228 3.371936 23 O 3.161365 3.371987 4.107221 4.524479 4.242985 6 7 8 9 10 6 C 0.000000 7 H 2.183949 0.000000 8 H 3.443872 2.490169 0.000000 9 H 3.682863 4.116004 2.514036 0.000000 10 H 3.201803 4.743216 4.205805 2.265243 0.000000 11 H 2.126712 4.302558 5.018656 4.205825 2.514046 12 H 1.087760 2.453060 4.302558 4.743240 4.115991 13 H 3.234764 4.776112 4.206295 2.877548 1.766071 14 H 3.714132 4.149918 2.501578 1.766070 2.877568 15 C 3.245286 4.164728 4.359554 4.703361 4.367332 16 C 3.535328 3.747574 3.500488 4.367352 4.703297 17 C 3.424369 3.417645 4.572942 5.865665 5.865613 18 H 3.591354 4.915826 4.971987 4.778356 4.032544 19 H 4.139821 4.129021 3.187797 4.032522 4.778273 20 H 4.490039 4.373943 5.517311 6.904354 6.904309 21 H 2.923941 2.694332 4.394690 5.793008 5.792947 22 O 3.161380 4.025653 4.971539 5.621185 5.129321 23 O 3.661456 3.237229 3.605796 5.129336 5.621106 11 12 13 14 15 11 H 0.000000 12 H 2.490168 0.000000 13 H 2.501570 4.149929 0.000000 14 H 4.206275 4.776089 2.278490 0.000000 15 C 3.500342 3.747531 2.917562 3.402628 0.000000 16 C 4.359374 4.164607 3.402560 2.917573 1.345384 17 C 4.572769 3.417527 4.841684 4.841713 2.289095 18 H 3.187703 4.129037 2.420895 3.531343 1.067153 19 H 4.971806 4.915687 3.531244 2.420856 2.245323 20 H 5.517153 4.373841 5.771493 5.771513 2.996438 21 H 4.394512 2.694186 5.078145 5.078177 2.992557 22 O 3.605657 3.237203 3.934543 4.560602 1.403920 23 O 4.971344 4.025487 4.560534 3.934534 2.260802 16 17 18 19 20 16 C 0.000000 17 C 2.289094 0.000000 18 H 2.245323 3.259235 0.000000 19 H 1.067153 3.259235 2.900777 0.000000 20 H 2.996438 1.097267 3.902002 3.902003 0.000000 21 H 2.992556 1.097649 3.893397 3.893395 1.867720 22 O 2.260803 1.458054 2.064276 3.321429 2.082008 23 O 1.403919 1.458054 3.321429 2.064275 2.082008 21 22 23 21 H 0.000000 22 O 2.083586 0.000000 23 O 2.083586 2.334083 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7866165 0.8909439 0.8497852 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 368.9470078444 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 0.000264 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.539090631784E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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=7.62D-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 0.000966644 0.000000913 0.000489697 2 6 0.001098505 -0.000003902 0.000590383 3 6 0.000842651 -0.000000461 0.000402143 4 6 0.000842757 0.000000471 0.000402201 5 6 0.001098752 0.000003933 0.000590540 6 6 0.000966773 -0.000000862 0.000489776 7 1 0.000085694 0.000000713 0.000044684 8 1 0.000110641 0.000001082 0.000063144 9 1 0.000069497 -0.000001392 0.000004036 10 1 0.000069511 0.000001388 0.000004038 11 1 0.000110679 -0.000001082 0.000063168 12 1 0.000085712 -0.000000708 0.000044696 13 1 0.000040690 -0.000003074 0.000045104 14 1 0.000040682 0.000003078 0.000045096 15 6 -0.001464500 -0.000000553 -0.000884240 16 6 -0.001464512 0.000000544 -0.000884246 17 6 -0.000379605 -0.000000039 0.000069099 18 1 -0.000145084 -0.000001376 -0.000093378 19 1 -0.000145089 0.000001377 -0.000093381 20 1 -0.000019172 -0.000000014 0.000106187 21 1 0.000056983 0.000000009 -0.000051286 22 8 -0.001434096 -0.000013484 -0.000723731 23 8 -0.001434113 0.000013439 -0.000723732 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464512 RMS 0.000517975 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 = 0.005234401 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 7.47772 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735521 -0.731190 1.485684 2 6 0 1.414106 -1.421023 0.556706 3 6 0 2.241418 -0.771409 -0.512778 4 6 0 2.241304 0.771778 -0.512576 5 6 0 1.413871 1.420990 0.557059 6 6 0 0.735398 0.730814 1.485864 7 1 0 0.150931 -1.226786 2.257603 8 1 0 1.406513 -2.509410 0.531432 9 1 0 3.287264 -1.132587 -0.408643 10 1 0 3.287094 1.133084 -0.408319 11 1 0 1.406093 2.509383 0.532051 12 1 0 0.150722 1.226122 2.257903 13 1 0 1.900318 1.139266 -1.502199 14 1 0 1.900460 -1.138688 -1.502488 15 6 0 -0.988541 0.672828 -1.289388 16 6 0 -0.988448 -0.672554 -1.289548 17 6 0 -2.428194 -0.000159 0.358176 18 1 0 -0.499568 1.450554 -1.832404 19 1 0 -0.499365 -1.450083 -1.832747 20 1 0 -3.511655 -0.000213 0.185056 21 1 0 -2.097028 -0.000262 1.404761 22 8 0 -1.858573 1.166987 -0.304641 23 8 0 -1.858411 -1.167068 -0.304920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341397 0.000000 3 C 2.502637 1.500080 0.000000 4 C 2.918790 2.576043 1.543187 0.000000 5 C 2.440160 2.842013 2.576043 1.500080 0.000000 6 C 1.462004 2.440160 2.918790 2.502637 1.341397 7 H 1.087760 2.127531 3.500359 4.004723 3.390809 8 H 2.126710 1.088708 2.192736 3.543025 3.930491 9 H 3.203277 2.126926 1.111345 2.175187 3.311032 10 H 3.684194 3.311015 2.175188 1.111345 2.126924 11 H 3.443892 3.930491 3.543025 2.192736 1.088708 12 H 2.183892 3.390809 4.004724 3.500359 2.127531 13 H 3.712519 3.321230 2.178527 1.109357 2.134606 14 H 3.233003 2.134604 1.109357 2.178528 3.321213 15 C 3.555936 3.683067 3.622372 3.323421 3.121009 16 C 3.267632 3.121077 3.323428 3.622303 3.682936 17 C 3.437263 4.101407 4.812345 4.812308 4.101302 18 H 4.158745 4.197135 3.767165 3.116899 3.061316 19 H 3.612996 3.061324 3.116859 3.767066 4.196988 20 H 4.501607 5.140033 5.846329 5.846297 5.139942 21 H 2.926456 3.881471 4.805594 4.805554 3.881361 22 O 3.679356 4.260298 4.539892 4.124126 3.393513 23 O 3.181940 3.393562 4.124118 4.539814 4.260150 6 7 8 9 10 6 C 0.000000 7 H 2.183891 0.000000 8 H 3.443892 2.490237 0.000000 9 H 3.684215 4.117563 2.513286 0.000000 10 H 3.203263 4.744643 4.205649 2.265671 0.000000 11 H 2.126710 4.302548 5.018793 4.205669 2.513296 12 H 1.087759 2.452908 4.302548 4.744668 4.117550 13 H 3.233016 4.774376 4.206226 2.877637 1.766284 14 H 3.712500 4.148120 2.501938 1.766284 2.877657 15 C 3.267622 4.181875 4.379305 4.724165 4.389666 16 C 3.555840 3.766648 3.525031 4.389684 4.724103 17 C 3.437197 3.429916 4.585994 5.876807 5.876757 18 H 3.613042 4.931476 4.990208 4.799980 4.058031 19 H 4.158622 4.147736 3.216191 4.058008 4.799898 20 H 4.501551 4.383430 5.532126 6.918095 6.918051 21 H 2.926378 2.699078 4.396968 5.793202 5.793142 22 O 3.181956 4.041454 4.987554 5.637241 5.146822 23 O 3.679227 3.256923 3.627823 5.146836 5.637164 11 12 13 14 15 11 H 0.000000 12 H 2.490236 0.000000 13 H 2.501930 4.148132 0.000000 14 H 4.206206 4.774354 2.277954 0.000000 15 C 3.524889 3.766607 2.934000 3.416625 0.000000 16 C 4.379129 4.181756 3.416560 2.934010 1.345382 17 C 4.585825 3.429801 4.847195 4.847223 2.289101 18 H 3.216102 4.147753 2.442415 3.545864 1.067154 19 H 4.990031 4.931339 3.545768 2.442376 2.245280 20 H 5.531972 4.383331 5.782274 5.782294 2.998846 21 H 4.396793 2.698934 5.072249 5.072280 2.990022 22 O 3.627688 3.256899 3.945145 4.569607 1.403879 23 O 4.987364 4.041291 4.569540 3.945135 2.260768 16 17 18 19 20 16 C 0.000000 17 C 2.289100 0.000000 18 H 2.245280 3.259265 0.000000 19 H 1.067154 3.259265 2.900637 0.000000 20 H 2.998846 1.097204 3.904809 3.904810 0.000000 21 H 2.990022 1.097730 3.890499 3.890497 1.867845 22 O 2.260768 1.458090 2.064307 3.321387 2.082028 23 O 1.403878 1.458090 3.321386 2.064306 2.082028 21 22 23 21 H 0.000000 22 O 2.083599 0.000000 23 O 2.083599 2.334055 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830117 0.8829773 0.8433420 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 368.4161869182 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.542148113681E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=7.48D-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 0.000891954 0.000001059 0.000454653 2 6 0.000971583 -0.000002787 0.000514700 3 6 0.000760591 -0.000000359 0.000359975 4 6 0.000760686 0.000000369 0.000360026 5 6 0.000971798 0.000002816 0.000514835 6 6 0.000892066 -0.000001013 0.000454721 7 1 0.000079763 0.000000652 0.000041895 8 1 0.000095127 0.000000719 0.000053195 9 1 0.000062788 -0.000001125 0.000006183 10 1 0.000062800 0.000001121 0.000006185 11 1 0.000095160 -0.000000719 0.000053216 12 1 0.000079779 -0.000000647 0.000041905 13 1 0.000039617 -0.000002418 0.000039422 14 1 0.000039610 0.000002423 0.000039415 15 6 -0.001310446 -0.000000441 -0.000781381 16 6 -0.001310458 0.000000429 -0.000781389 17 6 -0.000365745 -0.000000034 0.000036003 18 1 -0.000129784 -0.000001325 -0.000082304 19 1 -0.000129788 0.000001325 -0.000082306 20 1 -0.000016921 -0.000000012 0.000089403 21 1 0.000044653 0.000000008 -0.000048880 22 8 -0.001292403 -0.000012829 -0.000644733 23 8 -0.001292429 0.000012788 -0.000644740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310458 RMS 0.000464958 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 = 0.005420282 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 = 7.73562 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744684 -0.731184 1.490338 2 6 0 1.423893 -1.421029 0.561879 3 6 0 2.249140 -0.771400 -0.509121 4 6 0 2.249027 0.771769 -0.508918 5 6 0 1.423661 1.420996 0.562233 6 6 0 0.744562 0.730809 1.490519 7 1 0 0.160735 -1.226707 2.262788 8 1 0 1.417810 -2.509461 0.537693 9 1 0 3.295140 -1.132779 -0.407745 10 1 0 3.294971 1.133276 -0.407420 11 1 0 1.417394 2.509433 0.538315 12 1 0 0.160528 1.226044 2.263089 13 1 0 1.905073 1.139026 -1.497662 14 1 0 1.905214 -1.138448 -1.497952 15 6 0 -1.001786 0.672828 -1.297306 16 6 0 -1.001692 -0.672554 -1.297466 17 6 0 -2.432045 -0.000159 0.358413 18 1 0 -0.514977 1.450485 -1.842366 19 1 0 -0.514774 -1.450014 -1.842710 20 1 0 -3.516971 -0.000215 0.195137 21 1 0 -2.091175 -0.000261 1.401960 22 8 0 -1.868375 1.166971 -0.309573 23 8 0 -1.868214 -1.167052 -0.309852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341361 0.000000 3 C 2.502567 1.500030 0.000000 4 C 2.918722 2.576007 1.543169 0.000000 5 C 2.440137 2.842025 2.576007 1.500030 0.000000 6 C 1.461992 2.440137 2.918723 2.502567 1.341361 7 H 1.087759 2.127539 3.500317 4.004650 3.390753 8 H 2.126711 1.088718 2.192666 3.542991 3.930538 9 H 3.204501 2.127163 1.111301 2.175292 3.311354 10 H 3.685331 3.311336 2.175292 1.111301 2.127161 11 H 3.443906 3.930538 3.542991 2.192666 1.088718 12 H 2.183832 3.390753 4.004651 3.500316 2.127539 13 H 3.711110 3.320711 2.178376 1.109413 2.134112 14 H 3.231497 2.134110 1.109413 2.178377 3.320695 15 C 3.576641 3.704689 3.643562 3.346509 3.146495 16 C 3.290154 3.146561 3.346516 3.643495 3.704561 17 C 3.450689 4.114429 4.822957 4.822921 4.114327 18 H 4.177720 4.217251 3.788754 3.143001 3.088897 19 H 3.634853 3.088903 3.142960 3.788656 4.217106 20 H 4.513708 5.154159 5.859926 5.859896 5.154070 21 H 2.929872 3.883300 4.804707 4.804668 3.883192 22 O 3.697397 4.277406 4.555330 4.141125 3.414978 23 O 3.202796 3.415024 4.141117 4.555253 4.277262 6 7 8 9 10 6 C 0.000000 7 H 2.183832 0.000000 8 H 3.443906 2.490311 0.000000 9 H 3.685352 4.118867 2.512662 0.000000 10 H 3.204488 4.745837 4.205533 2.266056 0.000000 11 H 2.126711 4.302528 5.018894 4.205553 2.512672 12 H 1.087759 2.452752 4.302528 4.745861 4.118854 13 H 3.231509 4.772881 4.206133 2.877726 1.766487 14 H 3.711091 4.146585 2.502217 1.766487 2.877745 15 C 3.290145 4.199281 4.398707 4.745009 4.412032 16 C 3.576547 3.785992 3.549088 4.412049 4.744947 17 C 3.450624 3.442902 4.598926 5.888164 5.888114 18 H 3.634899 4.947347 5.008145 4.821658 4.083552 19 H 4.177598 4.166689 3.244014 4.083529 4.821577 20 H 4.513654 4.393744 5.546686 6.931885 6.931842 21 H 2.929796 2.704865 4.399547 5.793964 5.793905 22 O 3.202812 4.057589 5.003301 5.653351 5.164384 23 O 3.697270 3.276991 3.649431 5.164396 5.653275 11 12 13 14 15 11 H 0.000000 12 H 2.490310 0.000000 13 H 2.502209 4.146596 0.000000 14 H 4.206113 4.772859 2.277474 0.000000 15 C 3.548951 3.785952 2.950815 3.430981 0.000000 16 C 4.398536 4.199165 3.430917 2.950823 1.345383 17 C 4.598761 3.442789 4.853179 4.853206 2.289096 18 H 3.243928 4.166707 2.464238 3.560691 1.067157 19 H 5.007971 4.947212 3.560597 2.464199 2.245241 20 H 5.546536 4.393647 5.793272 5.793291 3.001088 21 H 4.399375 2.704724 5.067127 5.067157 2.987616 22 O 3.649301 3.276969 3.956166 4.578993 1.403841 23 O 5.003114 4.057429 4.578929 3.956155 2.260735 16 17 18 19 20 16 C 0.000000 17 C 2.289095 0.000000 18 H 2.245241 3.259287 0.000000 19 H 1.067157 3.259287 2.900499 0.000000 20 H 3.001088 1.097144 3.907419 3.907419 0.000000 21 H 2.987616 1.097808 3.887765 3.887763 1.867971 22 O 2.260735 1.458123 2.064346 3.321349 2.082048 23 O 1.403841 1.458123 3.321348 2.064345 2.082048 21 22 23 21 H 0.000000 22 O 2.083606 0.000000 23 O 2.083606 2.334023 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7795006 0.8750577 0.8368939 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 367.8865142275 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 0.000250 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.544886494483E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-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 0.000816835 0.000001048 0.000418088 2 6 0.000861184 -0.000002051 0.000450742 3 6 0.000683334 -0.000000333 0.000320542 4 6 0.000683419 0.000000343 0.000320589 5 6 0.000861372 0.000002078 0.000450858 6 6 0.000816932 -0.000001006 0.000418147 7 1 0.000073517 0.000000590 0.000038781 8 1 0.000082451 0.000000500 0.000045306 9 1 0.000056413 -0.000000902 0.000007061 10 1 0.000056424 0.000000897 0.000007063 11 1 0.000082480 -0.000000499 0.000045324 12 1 0.000073530 -0.000000586 0.000038789 13 1 0.000037510 -0.000001931 0.000034565 14 1 0.000037503 0.000001936 0.000034559 15 6 -0.001170945 -0.000000333 -0.000690223 16 6 -0.001170960 0.000000320 -0.000690232 17 6 -0.000350924 -0.000000029 0.000008471 18 1 -0.000116006 -0.000001275 -0.000072492 19 1 -0.000116010 0.000001275 -0.000072493 20 1 -0.000015378 -0.000000009 0.000074239 21 1 0.000033729 0.000000007 -0.000045763 22 8 -0.001158188 -0.000011938 -0.000570954 23 8 -0.001158221 0.000011899 -0.000570966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001170960 RMS 0.000416279 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 = 0.005536163 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 = 7.99352 # 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 0.754042 -0.731177 1.495105 2 6 0 1.433608 -1.421030 0.566958 3 6 0 2.256889 -0.771391 -0.505484 4 6 0 2.256777 0.771761 -0.505281 5 6 0 1.433377 1.420998 0.567313 6 6 0 0.753921 0.730803 1.495287 7 1 0 0.170803 -1.226628 2.268136 8 1 0 1.428805 -2.509499 0.543692 9 1 0 3.303030 -1.132955 -0.406682 10 1 0 3.302863 1.133451 -0.406356 11 1 0 1.428393 2.509472 0.544316 12 1 0 0.170598 1.225965 2.268438 13 1 0 1.910054 1.138810 -1.493194 14 1 0 1.910195 -1.138231 -1.493485 15 6 0 -1.015015 0.672829 -1.305133 16 6 0 -1.014922 -0.672555 -1.305293 17 6 0 -2.436172 -0.000160 0.358386 18 1 0 -0.530362 1.450418 -1.852218 19 1 0 -0.530160 -1.449947 -1.852562 20 1 0 -3.522406 -0.000216 0.204447 21 1 0 -2.086123 -0.000260 1.398967 22 8 0 -1.878183 1.166954 -0.314449 23 8 0 -1.878022 -1.167036 -0.314728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341329 0.000000 3 C 2.502504 1.499985 0.000000 4 C 2.918661 2.575973 1.543152 0.000000 5 C 2.440113 2.842029 2.575973 1.499985 0.000000 6 C 1.461980 2.440114 2.918661 2.502503 1.341329 7 H 1.087757 2.127552 3.500281 4.004583 3.390695 8 H 2.126716 1.088728 2.192604 3.542957 3.930571 9 H 3.205551 2.127370 1.111261 2.175388 3.311638 10 H 3.686310 3.311621 2.175388 1.111262 2.127368 11 H 3.443916 3.930571 3.542958 2.192604 1.088728 12 H 2.183772 3.390695 4.004584 3.500280 2.127551 13 H 3.709872 3.320242 2.178241 1.109465 2.133669 14 H 3.230178 2.133667 1.109465 2.178241 3.320226 15 C 3.597517 3.726221 3.664774 3.369595 3.171819 16 C 3.312839 3.171882 3.369601 3.664708 3.726096 17 C 3.464676 4.127659 4.833828 4.833792 4.127560 18 H 4.196859 4.237311 3.810367 3.169063 3.116291 19 H 3.656867 3.116295 3.169021 3.810272 4.237169 20 H 4.526379 5.168384 5.873582 5.873552 5.168298 21 H 2.934284 3.885786 4.804512 4.804473 3.885680 22 O 3.715642 4.294473 4.570831 4.158183 3.436346 23 O 3.223853 3.436390 4.158174 4.570755 4.294331 6 7 8 9 10 6 C 0.000000 7 H 2.183771 0.000000 8 H 3.443916 2.490389 0.000000 9 H 3.686330 4.119984 2.512131 0.000000 10 H 3.205538 4.746860 4.205445 2.266406 0.000000 11 H 2.126716 4.302502 5.018971 4.205465 2.512140 12 H 1.087757 2.452593 4.302503 4.746883 4.119972 13 H 3.230190 4.771571 4.206027 2.877813 1.766681 14 H 3.709853 4.145249 2.502439 1.766680 2.877831 15 C 3.312830 4.216913 4.417875 4.765877 4.434416 16 C 3.597425 3.805567 3.572802 4.434431 4.765817 17 C 3.464613 3.456543 4.611851 5.899745 5.899697 18 H 3.656913 4.963419 5.025899 4.843376 4.109087 19 H 4.196740 4.185854 3.271426 4.109063 4.843297 20 H 4.526326 4.404848 5.561122 6.945729 6.945688 21 H 2.934209 2.711669 4.402556 5.795372 5.795314 22 O 3.223870 4.073981 5.018852 5.669484 5.181969 23 O 3.715517 3.297336 3.670722 5.181980 5.669409 11 12 13 14 15 11 H 0.000000 12 H 2.490388 0.000000 13 H 2.502430 4.145260 0.000000 14 H 4.206008 4.771550 2.277041 0.000000 15 C 3.572669 3.805528 2.967918 3.445616 0.000000 16 C 4.417707 4.216799 3.445553 2.967925 1.345384 17 C 4.611690 3.456433 4.859556 4.859582 2.289082 18 H 3.271344 4.185872 2.486289 3.575767 1.067162 19 H 5.025729 4.963286 3.575676 2.486249 2.245204 20 H 5.560976 4.404753 5.804394 5.804412 3.003137 21 H 4.402386 2.711531 5.062757 5.062787 2.985377 22 O 3.670596 3.297315 3.967489 4.588661 1.403807 23 O 5.018669 4.073824 4.588598 3.967478 2.260705 16 17 18 19 20 16 C 0.000000 17 C 2.289082 0.000000 18 H 2.245204 3.259303 0.000000 19 H 1.067162 3.259303 2.900366 0.000000 20 H 3.003137 1.097088 3.909800 3.909801 0.000000 21 H 2.985377 1.097880 3.885236 3.885235 1.868096 22 O 2.260705 1.458154 2.064390 3.321314 2.082068 23 O 1.403806 1.458154 3.321314 2.064390 2.082068 21 22 23 21 H 0.000000 22 O 2.083608 0.000000 23 O 2.083607 2.333989 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7760797 0.8671908 0.8304472 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 367.3582709510 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 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.547333336486E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=3.35D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-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 0.000742912 0.000000958 0.000381223 2 6 0.000764047 -0.000001556 0.000395892 3 6 0.000611271 -0.000000354 0.000284127 4 6 0.000611347 0.000000364 0.000284170 5 6 0.000764209 0.000001580 0.000395991 6 6 0.000742994 -0.000000920 0.000381271 7 1 0.000067179 0.000000527 0.000035509 8 1 0.000071912 0.000000373 0.000038940 9 1 0.000050422 -0.000000714 0.000007147 10 1 0.000050431 0.000000710 0.000007150 11 1 0.000071937 -0.000000373 0.000038955 12 1 0.000067191 -0.000000523 0.000035516 13 1 0.000034819 -0.000001568 0.000030382 14 1 0.000034811 0.000001572 0.000030377 15 6 -0.001044328 -0.000000232 -0.000609083 16 6 -0.001044343 0.000000218 -0.000609093 17 6 -0.000334568 -0.000000025 -0.000013457 18 1 -0.000103561 -0.000001230 -0.000063760 19 1 -0.000103566 0.000001230 -0.000063762 20 1 -0.000014288 -0.000000007 0.000060874 21 1 0.000024356 0.000000005 -0.000042202 22 8 -0.001032574 -0.000010897 -0.000503075 23 8 -0.001032611 0.000010861 -0.000503092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044343 RMS 0.000371628 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 = 0.005592299 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 8.25142 # 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 0.763563 -0.731171 1.499963 2 6 0 1.443278 -1.421030 0.571968 3 6 0 2.264654 -0.771384 -0.501874 4 6 0 2.264543 0.771754 -0.501670 5 6 0 1.443049 1.420998 0.572325 6 6 0 0.763443 0.730797 1.500145 7 1 0 0.181086 -1.226547 2.273612 8 1 0 1.439589 -2.509528 0.549499 9 1 0 3.310927 -1.133116 -0.405518 10 1 0 3.310761 1.133611 -0.405192 11 1 0 1.439180 2.509501 0.550126 12 1 0 0.180882 1.225885 2.273915 13 1 0 1.915193 1.138613 -1.488783 14 1 0 1.915332 -1.138034 -1.489075 15 6 0 -1.028236 0.672830 -1.312883 16 6 0 -1.028144 -0.672557 -1.313043 17 6 0 -2.440576 -0.000160 0.358102 18 1 0 -0.545738 1.450354 -1.861975 19 1 0 -0.545536 -1.449883 -1.862319 20 1 0 -3.527970 -0.000217 0.212969 21 1 0 -2.081895 -0.000260 1.395810 22 8 0 -1.887975 1.166937 -0.319257 23 8 0 -1.887814 -1.167019 -0.319536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341302 0.000000 3 C 2.502447 1.499945 0.000000 4 C 2.918605 2.575942 1.543138 0.000000 5 C 2.440091 2.842027 2.575942 1.499945 0.000000 6 C 1.461968 2.440091 2.918606 2.502447 1.341302 7 H 1.087755 2.127568 3.500251 4.004522 3.390638 8 H 2.126722 1.088737 2.192547 3.542925 3.930594 9 H 3.206475 2.127554 1.111225 2.175476 3.311894 10 H 3.687173 3.311877 2.175476 1.111226 2.127553 11 H 3.443923 3.930594 3.542925 2.192547 1.088737 12 H 2.183710 3.390638 4.004522 3.500250 2.127568 13 H 3.708766 3.319815 2.178119 1.109515 2.133267 14 H 3.229003 2.133266 1.109515 2.178120 3.319799 15 C 3.618545 3.747705 3.686003 3.392675 3.197032 16 C 3.335663 3.197093 3.392680 3.685939 3.747583 17 C 3.479186 4.141127 4.844949 4.844915 4.141029 18 H 4.216153 4.257359 3.832009 3.195090 3.143557 19 H 3.679026 3.143560 3.195049 3.831916 4.257220 20 H 4.539593 5.182749 5.887290 5.887262 5.182665 21 H 2.939679 3.888977 4.805031 4.804993 3.888873 22 O 3.734036 4.311507 4.586367 4.175266 3.457627 23 O 3.245049 3.457669 4.175256 4.586293 4.311369 6 7 8 9 10 6 C 0.000000 7 H 2.183710 0.000000 8 H 3.443923 2.490469 0.000000 9 H 3.687193 4.120968 2.511668 0.000000 10 H 3.206462 4.747759 4.205376 2.266727 0.000000 11 H 2.126722 4.302472 5.019030 4.205396 2.511677 12 H 1.087755 2.452432 4.302472 4.747782 4.120956 13 H 3.229014 4.770402 4.205916 2.877897 1.766863 14 H 3.708748 4.144064 2.502622 1.766863 2.877915 15 C 3.335656 4.234742 4.436895 4.786762 4.456806 16 C 3.618454 3.825341 3.596280 4.456820 4.786704 17 C 3.479123 3.470780 4.624850 5.911555 5.911509 18 H 3.679071 4.979674 5.043550 4.865125 4.134625 19 H 4.216036 4.205210 3.298551 4.134600 4.865048 20 H 4.539541 4.416698 5.575530 6.959633 6.959593 21 H 2.939605 2.719448 4.406077 5.797471 5.797414 22 O 3.245067 4.090568 5.034264 5.685619 5.199553 23 O 3.733914 3.317878 3.691770 5.199563 5.685545 11 12 13 14 15 11 H 0.000000 12 H 2.490469 0.000000 13 H 2.502613 4.144074 0.000000 14 H 4.205897 4.770380 2.276647 0.000000 15 C 3.596151 3.825304 2.985242 3.460472 0.000000 16 C 4.436731 4.234630 3.460412 2.985248 1.345388 17 C 4.624693 3.470672 4.866263 4.866288 2.289063 18 H 3.298473 4.205229 2.508512 3.591054 1.067169 19 H 5.043383 4.979543 3.590965 2.508472 2.245171 20 H 5.575387 4.416605 5.815575 5.815593 3.004977 21 H 4.405911 2.719312 5.059112 5.059142 2.983330 22 O 3.691648 3.317858 3.979030 4.598533 1.403774 23 O 5.034084 4.090414 4.598472 3.979018 2.260676 16 17 18 19 20 16 C 0.000000 17 C 2.289062 0.000000 18 H 2.245171 3.259316 0.000000 19 H 1.067169 3.259316 2.900237 0.000000 20 H 3.004977 1.097036 3.911938 3.911939 0.000000 21 H 2.983330 1.097948 3.882939 3.882938 1.868220 22 O 2.260676 1.458183 2.064438 3.321284 2.082090 23 O 1.403774 1.458183 3.321284 2.064437 2.082090 21 22 23 21 H 0.000000 22 O 2.083604 0.000000 23 O 2.083604 2.333955 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727459 0.8593815 0.8240076 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 366.8317190610 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.549513807304E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=7.10D-08 Max=6.65D-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 0.000671412 0.000000834 0.000344998 2 6 0.000677600 -0.000001211 0.000348120 3 6 0.000544604 -0.000000399 0.000250858 4 6 0.000544674 0.000000409 0.000250898 5 6 0.000677740 0.000001234 0.000348205 6 6 0.000671481 -0.000000800 0.000345039 7 1 0.000060926 0.000000467 0.000032214 8 1 0.000062961 0.000000301 0.000033681 9 1 0.000044846 -0.000000556 0.000006796 10 1 0.000044855 0.000000552 0.000006800 11 1 0.000062982 -0.000000301 0.000033693 12 1 0.000060935 -0.000000464 0.000032220 13 1 0.000031878 -0.000001293 0.000026744 14 1 0.000031871 0.000001297 0.000026740 15 6 -0.000929210 -0.000000137 -0.000536590 16 6 -0.000929226 0.000000123 -0.000536603 17 6 -0.000316408 -0.000000022 -0.000030017 18 1 -0.000092291 -0.000001192 -0.000055960 19 1 -0.000092295 0.000001192 -0.000055962 20 1 -0.000013429 -0.000000006 0.000049368 21 1 0.000016572 0.000000005 -0.000038438 22 8 -0.000916219 -0.000009802 -0.000441393 23 8 -0.000916260 0.000009769 -0.000441411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929226 RMS 0.000330730 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 = 0.005606789 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 8.50932 # 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 0.773220 -0.731164 1.504893 2 6 0 1.452923 -1.421027 0.576928 3 6 0 2.272428 -0.771377 -0.498292 4 6 0 2.272318 0.771748 -0.498087 5 6 0 1.452697 1.420996 0.577286 6 6 0 0.773101 0.730791 1.505075 7 1 0 0.191543 -1.226466 2.279189 8 1 0 1.450225 -2.509551 0.555165 9 1 0 3.318827 -1.133265 -0.404297 10 1 0 3.318662 1.133760 -0.403970 11 1 0 1.449820 2.509525 0.555794 12 1 0 0.191340 1.225805 2.279493 13 1 0 1.920444 1.138433 -1.484421 14 1 0 1.920582 -1.137853 -1.484714 15 6 0 -1.041454 0.672832 -1.320565 16 6 0 -1.041362 -0.672559 -1.320725 17 6 0 -2.445248 -0.000160 0.357572 18 1 0 -0.561112 1.450293 -1.871650 19 1 0 -0.560911 -1.449822 -1.871995 20 1 0 -3.533668 -0.000219 0.220716 21 1 0 -2.078478 -0.000259 1.392515 22 8 0 -1.897737 1.166920 -0.323994 23 8 0 -1.897577 -1.167002 -0.324274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341278 0.000000 3 C 2.502397 1.499909 0.000000 4 C 2.918556 2.575912 1.543125 0.000000 5 C 2.440069 2.842023 2.575912 1.499909 0.000000 6 C 1.461955 2.440069 2.918556 2.502397 1.341278 7 H 1.087753 2.127588 3.500227 4.004466 3.390581 8 H 2.126730 1.088745 2.192496 3.542894 3.930610 9 H 3.207305 2.127722 1.111192 2.175557 3.312128 10 H 3.687951 3.312111 2.175558 1.111192 2.127721 11 H 3.443929 3.930610 3.542894 2.192496 1.088745 12 H 2.183648 3.390581 4.004466 3.500226 2.127587 13 H 3.707765 3.319423 2.178009 1.109562 2.132900 14 H 3.227938 2.132899 1.109562 2.178009 3.319407 15 C 3.639706 3.769170 3.707248 3.415749 3.222169 16 C 3.358610 3.222227 3.415752 3.707186 3.769051 17 C 3.494173 4.154843 4.856310 4.856277 4.154748 18 H 4.235592 4.277423 3.853684 3.221090 3.170737 19 H 3.701317 3.170738 3.221049 3.853593 4.277287 20 H 4.553315 5.197276 5.901052 5.901024 5.197194 21 H 2.946019 3.892886 4.806262 4.806225 3.892783 22 O 3.752541 4.328517 4.601918 4.192353 3.478831 23 O 3.266338 3.478871 4.192343 4.601846 4.328380 6 7 8 9 10 6 C 0.000000 7 H 2.183647 0.000000 8 H 3.443929 2.490552 0.000000 9 H 3.687970 4.121855 2.511255 0.000000 10 H 3.207292 4.748567 4.205320 2.267024 0.000000 11 H 2.126730 4.302439 5.019076 4.205339 2.511265 12 H 1.087753 2.452271 4.302439 4.748590 4.121843 13 H 3.227950 4.769341 4.205807 2.877977 1.767034 14 H 3.707746 4.142994 2.502778 1.767034 2.877996 15 C 3.358603 4.252745 4.455827 4.807659 4.479198 16 C 3.639617 3.845289 3.619601 4.479211 4.807602 17 C 3.494113 3.485556 4.637973 5.923591 5.923545 18 H 3.701362 4.996098 5.061153 4.886903 4.160160 19 H 4.235477 4.224737 3.325478 4.160134 4.886827 20 H 4.553264 4.429243 5.589973 6.973602 6.973563 21 H 2.945947 2.728144 4.410153 5.800270 5.800214 22 O 3.266356 4.107305 5.049576 5.701740 5.217118 23 O 3.752420 3.338559 3.712631 5.217127 5.701668 11 12 13 14 15 11 H 0.000000 12 H 2.490551 0.000000 13 H 2.502770 4.143004 0.000000 14 H 4.205788 4.769319 2.276286 0.000000 15 C 3.619476 3.845253 3.002745 3.475512 0.000000 16 C 4.455667 4.252636 3.475455 3.002749 1.345392 17 C 4.637819 3.485451 4.873254 4.873278 2.289039 18 H 3.325403 4.224757 2.530874 3.606525 1.067178 19 H 5.060990 4.995969 3.606439 2.530834 2.245141 20 H 5.589834 4.429152 5.826780 5.826796 3.006605 21 H 4.409989 2.728010 5.056161 5.056189 2.981488 22 O 3.712513 3.338541 3.990728 4.608558 1.403743 23 O 5.049400 4.107153 4.608499 3.990716 2.260649 16 17 18 19 20 16 C 0.000000 17 C 2.289039 0.000000 18 H 2.245141 3.259328 0.000000 19 H 1.067178 3.259328 2.900114 0.000000 20 H 3.006605 1.096990 3.913830 3.913831 0.000000 21 H 2.981488 1.098011 3.880886 3.880885 1.868340 22 O 2.260649 1.458211 2.064487 3.321257 2.082112 23 O 1.403743 1.458211 3.321257 2.064487 2.082112 21 22 23 21 H 0.000000 22 O 2.083598 0.000000 23 O 2.083598 2.333923 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694968 0.8516338 0.8175802 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 366.3071118819 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.551451028744E-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=1.04D-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=6.99D-08 Max=6.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.43D-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 0.000603178 0.000000695 0.000310078 2 6 0.000599935 -0.000000963 0.000305936 3 6 0.000483354 -0.000000450 0.000220735 4 6 0.000483418 0.000000460 0.000220772 5 6 0.000600056 0.000000983 0.000306008 6 6 0.000603235 -0.000000665 0.000310112 7 1 0.000054877 0.000000404 0.000028988 8 1 0.000055199 0.000000261 0.000029224 9 1 0.000039702 -0.000000422 0.000006252 10 1 0.000039711 0.000000418 0.000006256 11 1 0.000055217 -0.000000261 0.000029235 12 1 0.000054885 -0.000000401 0.000028992 13 1 0.000028915 -0.000001082 0.000023549 14 1 0.000028907 0.000001086 0.000023545 15 6 -0.000824449 -0.000000059 -0.000471651 16 6 -0.000824466 0.000000044 -0.000471662 17 6 -0.000296436 -0.000000018 -0.000041665 18 1 -0.000082061 -0.000001160 -0.000048972 19 1 -0.000082065 0.000001159 -0.000048974 20 1 -0.000012628 -0.000000005 0.000039673 21 1 0.000010317 0.000000004 -0.000034672 22 8 -0.000809381 -0.000008734 -0.000385870 23 8 -0.000809423 0.000008704 -0.000385891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824466 RMS 0.000293334 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 = 0.005603820 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 8.76722 # 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 0.782989 -0.731158 1.509880 2 6 0 1.462555 -1.421023 0.581846 3 6 0 2.280208 -0.771372 -0.494736 4 6 0 2.280099 0.771742 -0.494531 5 6 0 1.462330 1.420992 0.582206 6 6 0 0.782871 0.730785 1.510063 7 1 0 0.202143 -1.226385 2.284844 8 1 0 1.460753 -2.509570 0.560721 9 1 0 3.326728 -1.133403 -0.403039 10 1 0 3.326565 1.133897 -0.402711 11 1 0 1.460351 2.509544 0.561352 12 1 0 0.201942 1.225725 2.285148 13 1 0 1.925783 1.138268 -1.480101 14 1 0 1.925920 -1.137686 -1.480394 15 6 0 -1.054673 0.672835 -1.328187 16 6 0 -1.054580 -0.672562 -1.328348 17 6 0 -2.450173 -0.000161 0.356817 18 1 0 -0.576493 1.450234 -1.881254 19 1 0 -0.576293 -1.449764 -1.881600 20 1 0 -3.539501 -0.000220 0.227725 21 1 0 -2.075836 -0.000259 1.389108 22 8 0 -1.907462 1.166905 -0.328659 23 8 0 -1.907303 -1.166987 -0.328938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341257 0.000000 3 C 2.502353 1.499878 0.000000 4 C 2.918512 2.575885 1.543114 0.000000 5 C 2.440048 2.842015 2.575885 1.499878 0.000000 6 C 1.461943 2.440049 2.918512 2.502353 1.341257 7 H 1.087750 2.127610 3.500208 4.004415 3.390525 8 H 2.126738 1.088753 2.192448 3.542865 3.930621 9 H 3.208063 2.127877 1.111161 2.175633 3.312343 10 H 3.688661 3.312326 2.175634 1.111161 2.127876 11 H 3.443933 3.930621 3.542865 2.192448 1.088753 12 H 2.183586 3.390525 4.004415 3.500208 2.127610 13 H 3.706848 3.319063 2.177908 1.109607 2.132564 14 H 3.226964 2.132563 1.109608 2.177909 3.319046 15 C 3.660986 3.790634 3.728512 3.438818 3.247252 16 C 3.381661 3.247308 3.438821 3.728452 3.790518 17 C 3.509594 4.168805 4.867897 4.867865 4.168712 18 H 4.255168 4.297523 3.875398 3.247071 3.197857 19 H 3.723731 3.197857 3.247030 3.875309 4.297390 20 H 4.567506 5.211972 5.914866 5.914839 5.211892 21 H 2.953249 3.897493 4.808181 4.808144 3.897392 22 O 3.771126 4.345504 4.617475 4.209434 3.499962 23 O 3.287684 3.500001 4.209423 4.617404 4.345371 6 7 8 9 10 6 C 0.000000 7 H 2.183585 0.000000 8 H 3.443933 2.490635 0.000000 9 H 3.688681 4.122668 2.510882 0.000000 10 H 3.208050 4.749305 4.205271 2.267300 0.000000 11 H 2.126738 4.302404 5.019114 4.205291 2.510891 12 H 1.087750 2.452110 4.302404 4.749328 4.122656 13 H 3.226976 4.768368 4.205702 2.878054 1.767195 14 H 3.706829 4.142016 2.502918 1.767195 2.878072 15 C 3.381655 4.270903 4.474711 4.828567 4.501592 16 C 3.660900 3.865388 3.642813 4.501603 4.828513 17 C 3.509534 3.500813 4.651243 5.935841 5.935796 18 H 3.723776 5.012678 5.078746 4.908710 4.185692 19 H 4.255055 4.244421 3.352264 4.185665 4.908637 20 H 4.567456 4.442423 5.604486 6.987636 6.987599 21 H 2.953178 2.737684 4.414785 5.803748 5.803694 22 O 3.287702 4.124156 5.064813 5.717839 5.234655 23 O 3.771008 3.359337 3.733339 5.234662 5.717769 11 12 13 14 15 11 H 0.000000 12 H 2.490634 0.000000 13 H 2.502909 4.142026 0.000000 14 H 4.205683 4.768346 2.275954 0.000000 15 C 3.642692 3.865354 3.020401 3.490714 0.000000 16 C 4.474555 4.270795 3.490659 3.020404 1.345397 17 C 4.651092 3.500710 4.880501 4.880523 2.289014 18 H 3.352193 4.244441 2.553357 3.622167 1.067188 19 H 5.078587 5.012552 3.622084 2.553316 2.245114 20 H 5.604350 4.442333 5.837992 5.838007 3.008028 21 H 4.414625 2.737553 5.053866 5.053893 2.979853 22 O 3.733225 3.359320 4.002550 4.618706 1.403713 23 O 5.064641 4.124007 4.618650 4.002537 2.260624 16 17 18 19 20 16 C 0.000000 17 C 2.289014 0.000000 18 H 2.245114 3.259339 0.000000 19 H 1.067188 3.259339 2.899998 0.000000 20 H 3.008028 1.096950 3.915486 3.915486 0.000000 21 H 2.979852 1.098068 3.879076 3.879075 1.868456 22 O 2.260624 1.458237 2.064536 3.321233 2.082137 23 O 1.403713 1.458237 3.321233 2.064536 2.082136 21 22 23 21 H 0.000000 22 O 2.083589 0.000000 23 O 2.083589 2.333892 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663298 0.8439516 0.8111700 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 365.7846955917 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.553166311063E-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=3.98D-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=3.22D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=6.49D-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 0.000538740 0.000000560 0.000276888 2 6 0.000529670 -0.000000777 0.000268295 3 6 0.000427400 -0.000000497 0.000193642 4 6 0.000427460 0.000000506 0.000193678 5 6 0.000529773 0.000000796 0.000268355 6 6 0.000538788 -0.000000533 0.000276916 7 1 0.000049110 0.000000345 0.000025888 8 1 0.000048354 0.000000237 0.000025367 9 1 0.000034993 -0.000000309 0.000005661 10 1 0.000035001 0.000000306 0.000005666 11 1 0.000048370 -0.000000237 0.000025376 12 1 0.000049117 -0.000000342 0.000025892 13 1 0.000026068 -0.000000915 0.000020719 14 1 0.000026060 0.000000920 0.000020716 15 6 -0.000729111 0.000000008 -0.000413379 16 6 -0.000729129 -0.000000024 -0.000413390 17 6 -0.000274885 -0.000000015 -0.000049016 18 1 -0.000072767 -0.000001134 -0.000042700 19 1 -0.000072771 0.000001134 -0.000042702 20 1 -0.000011769 -0.000000004 0.000031663 21 1 0.000005459 0.000000003 -0.000031052 22 8 -0.000711945 -0.000007755 -0.000336229 23 8 -0.000711987 0.000007728 -0.000336252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729129 RMS 0.000259200 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 = 0.005609330 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 9.02512 # 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 0.792851 -0.731152 1.514912 2 6 0 1.472178 -1.421019 0.586730 3 6 0 2.287995 -0.771367 -0.491204 4 6 0 2.287887 0.771737 -0.490998 5 6 0 1.471955 1.420988 0.587090 6 6 0 0.792734 0.730779 1.515096 7 1 0 0.212859 -1.226305 2.290558 8 1 0 1.471196 -2.509585 0.566186 9 1 0 3.334632 -1.133532 -0.401750 10 1 0 3.334471 1.134025 -0.401421 11 1 0 1.470798 2.509559 0.566819 12 1 0 0.212659 1.225645 2.290863 13 1 0 1.931202 1.138115 -1.475816 14 1 0 1.931336 -1.137533 -1.476111 15 6 0 -1.067895 0.672838 -1.335757 16 6 0 -1.067803 -0.672565 -1.335918 17 6 0 -2.455330 -0.000161 0.355859 18 1 0 -0.591885 1.450180 -1.890795 19 1 0 -0.591686 -1.449709 -1.891141 20 1 0 -3.545461 -0.000220 0.234055 21 1 0 -2.073911 -0.000259 1.385609 22 8 0 -1.917146 1.166890 -0.333253 23 8 0 -1.916987 -1.166974 -0.333533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341239 0.000000 3 C 2.502314 1.499849 0.000000 4 C 2.918473 2.575861 1.543104 0.000000 5 C 2.440029 2.842007 2.575861 1.499849 0.000000 6 C 1.461932 2.440029 2.918473 2.502314 1.341239 7 H 1.087747 2.127634 3.500194 4.004369 3.390470 8 H 2.126748 1.088760 2.192404 3.542837 3.930628 9 H 3.208762 2.128021 1.111131 2.175704 3.312543 10 H 3.689316 3.312526 2.175704 1.111132 2.128020 11 H 3.443937 3.930628 3.542837 2.192404 1.088760 12 H 2.183524 3.390470 4.004369 3.500194 2.127634 13 H 3.706003 3.318730 2.177817 1.109651 2.132254 14 H 3.226067 2.132253 1.109651 2.177817 3.318713 15 C 3.682374 3.812107 3.749799 3.461888 3.272294 16 C 3.404805 3.272348 3.461890 3.749741 3.811994 17 C 3.525398 4.182997 4.879694 4.879663 4.182906 18 H 4.274874 4.317669 3.897157 3.273042 3.224935 19 H 3.746260 3.224935 3.273001 3.897071 4.317539 20 H 4.582119 5.226830 5.928734 5.928708 5.226752 21 H 2.961292 3.902757 4.810744 4.810709 3.902658 22 O 3.789771 4.362472 4.633034 4.226504 3.521023 23 O 3.309065 3.521060 4.226493 4.632965 4.362341 6 7 8 9 10 6 C 0.000000 7 H 2.183524 0.000000 8 H 3.443937 2.490718 0.000000 9 H 3.689336 4.123420 2.510541 0.000000 10 H 3.208749 4.749987 4.205229 2.267557 0.000000 11 H 2.126748 4.302367 5.019144 4.205248 2.510550 12 H 1.087747 2.451950 4.302368 4.750010 4.123409 13 H 3.226079 4.767469 4.205603 2.878127 1.767344 14 H 3.705984 4.141115 2.503045 1.767344 2.878145 15 C 3.404799 4.289200 4.493571 4.849492 4.523991 16 C 3.682289 3.885621 3.665946 4.524001 4.849439 17 C 3.525340 3.516493 4.664660 5.948290 5.948247 18 H 3.746305 5.029403 5.096351 4.930553 4.211230 19 H 4.274763 4.264248 3.378946 4.211202 4.930482 20 H 4.582070 4.456171 5.619081 7.001737 7.001700 21 H 2.961222 2.747988 4.419950 5.807865 5.807811 22 O 3.309083 4.141098 5.079992 5.733916 5.252162 23 O 3.789655 3.380180 3.753916 5.252168 5.733848 11 12 13 14 15 11 H 0.000000 12 H 2.490718 0.000000 13 H 2.503036 4.141126 0.000000 14 H 4.205584 4.767447 2.275648 0.000000 15 C 3.665828 3.885587 3.038203 3.506070 0.000000 16 C 4.493419 4.289094 3.506018 3.038204 1.345403 17 C 4.664513 3.516391 4.887982 4.888002 2.288988 18 H 3.378877 4.264267 2.575958 3.637975 1.067199 19 H 5.096196 5.029279 3.637897 2.575916 2.245090 20 H 5.618948 4.456083 5.849214 5.849227 3.009261 21 H 4.419792 2.747859 5.052186 5.052211 2.978416 22 O 3.753805 3.380164 4.014481 4.628963 1.403684 23 O 5.079824 4.140951 4.628909 4.014466 2.260601 16 17 18 19 20 16 C 0.000000 17 C 2.288988 0.000000 18 H 2.245090 3.259351 0.000000 19 H 1.067199 3.259351 2.899889 0.000000 20 H 3.009261 1.096915 3.916920 3.916920 0.000000 21 H 2.978415 1.098120 3.877499 3.877498 1.868566 22 O 2.260601 1.458262 2.064584 3.321212 2.082162 23 O 1.403684 1.458261 3.321212 2.064583 2.082162 21 22 23 21 H 0.000000 22 O 2.083579 0.000000 23 O 2.083579 2.333864 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632431 0.8363382 0.8047814 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 365.2647047788 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.554679328690E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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 0.000478359 0.000000435 0.000245657 2 6 0.000465865 -0.000000632 0.000234495 3 6 0.000376510 -0.000000532 0.000169392 4 6 0.000376568 0.000000541 0.000169427 5 6 0.000465950 0.000000649 0.000234545 6 6 0.000478398 -0.000000411 0.000245679 7 1 0.000043670 0.000000289 0.000022951 8 1 0.000042247 0.000000219 0.000021975 9 1 0.000030708 -0.000000215 0.000005103 10 1 0.000030716 0.000000212 0.000005109 11 1 0.000042259 -0.000000219 0.000021983 12 1 0.000043675 -0.000000286 0.000022954 13 1 0.000023407 -0.000000779 0.000018194 14 1 0.000023398 0.000000784 0.000018192 15 6 -0.000642426 0.000000061 -0.000361066 16 6 -0.000642443 -0.000000076 -0.000361076 17 6 -0.000252142 -0.000000013 -0.000052765 18 1 -0.000064324 -0.000001115 -0.000037069 19 1 -0.000064328 0.000001114 -0.000037071 20 1 -0.000010791 -0.000000003 0.000025152 21 1 0.000001824 0.000000002 -0.000027676 22 8 -0.000623528 -0.000006896 -0.000292031 23 8 -0.000623571 0.000006871 -0.000292053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642443 RMS 0.000228098 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 = 0.005648892 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 9.28302 # 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 0.802790 -0.731146 1.519977 2 6 0 1.481793 -1.421014 0.591581 3 6 0 2.295793 -0.771362 -0.487690 4 6 0 2.295687 0.771733 -0.487483 5 6 0 1.481572 1.420983 0.591943 6 6 0 0.802673 0.730774 1.520161 7 1 0 0.223667 -1.226226 2.296315 8 1 0 1.481565 -2.509597 0.571570 9 1 0 3.342542 -1.133651 -0.400427 10 1 0 3.342383 1.134144 -0.400096 11 1 0 1.481170 2.509571 0.572205 12 1 0 0.223468 1.225567 2.296620 13 1 0 1.936702 1.137975 -1.471563 14 1 0 1.936834 -1.137391 -1.471858 15 6 0 -1.081123 0.672841 -1.343281 16 6 0 -1.081032 -0.672568 -1.343442 17 6 0 -2.460693 -0.000161 0.354721 18 1 0 -0.607295 1.450128 -1.900281 19 1 0 -0.607097 -1.449658 -1.900627 20 1 0 -3.551538 -0.000221 0.239775 21 1 0 -2.072632 -0.000259 1.382038 22 8 0 -1.926788 1.166878 -0.337782 23 8 0 -1.926630 -1.166961 -0.338062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341223 0.000000 3 C 2.502280 1.499823 0.000000 4 C 2.918439 2.575838 1.543095 0.000000 5 C 2.440011 2.841997 2.575838 1.499823 0.000000 6 C 1.461921 2.440011 2.918439 2.502279 1.341224 7 H 1.087744 2.127660 3.500184 4.004327 3.390417 8 H 2.126757 1.088767 2.192364 3.542811 3.930633 9 H 3.209408 2.128155 1.111104 2.175770 3.312728 10 H 3.689922 3.312710 2.175770 1.111104 2.128153 11 H 3.443940 3.930633 3.542811 2.192364 1.088767 12 H 2.183464 3.390417 4.004327 3.500184 2.127660 13 H 3.705224 3.318423 2.177733 1.109692 2.131969 14 H 3.225240 2.131968 1.109692 2.177734 3.318406 15 C 3.703857 3.833596 3.771117 3.484970 3.297304 16 C 3.428029 3.297356 3.484971 3.771061 3.833485 17 C 3.541536 4.197394 4.891684 4.891654 4.197306 18 H 4.294702 4.337871 3.918974 3.299018 3.251983 19 H 3.768896 3.251982 3.298977 3.918891 4.337744 20 H 4.597101 5.241836 5.942655 5.942631 5.241759 21 H 2.970063 3.908619 4.813899 4.813864 3.908522 22 O 3.808459 4.379420 4.648595 4.243565 3.542015 23 O 3.330462 3.542051 4.243553 4.648528 4.379292 6 7 8 9 10 6 C 0.000000 7 H 2.183464 0.000000 8 H 3.443940 2.490801 0.000000 9 H 3.689942 4.124120 2.510226 0.000000 10 H 3.209395 4.750618 4.205190 2.267795 0.000000 11 H 2.126757 4.302331 5.019168 4.205210 2.510236 12 H 1.087744 2.451793 4.302331 4.750641 4.124108 13 H 3.225251 4.766638 4.205511 2.878195 1.767483 14 H 3.705205 4.140285 2.503162 1.767483 2.878214 15 C 3.428024 4.307620 4.512420 4.870442 4.546406 16 C 3.703773 3.905970 3.689017 4.546414 4.870391 17 C 3.541479 3.532536 4.678214 5.960921 5.960880 18 H 3.768940 5.046265 5.113982 4.952443 4.236787 19 H 4.294593 4.284205 3.405546 4.236757 4.952375 20 H 4.597054 4.470416 5.633754 7.015901 7.015866 21 H 2.969995 2.758965 4.425602 5.812561 5.812509 22 O 3.330480 4.158108 5.095121 5.749973 5.269641 23 O 3.808345 3.401063 3.774373 5.269646 5.749907 11 12 13 14 15 11 H 0.000000 12 H 2.490801 0.000000 13 H 2.503153 4.140296 0.000000 14 H 4.205491 4.766615 2.275366 0.000000 15 C 3.688903 3.905937 3.056154 3.521582 0.000000 16 C 4.512271 4.307516 3.521534 3.056152 1.345409 17 C 4.678070 3.532436 4.895687 4.895705 2.288964 18 H 3.405479 4.284224 2.598685 3.653956 1.067211 19 H 5.113829 5.046143 3.653882 2.598642 2.245070 20 H 5.633624 4.470329 5.860457 5.860467 3.010320 21 H 4.425447 2.758838 5.051077 5.051100 2.977165 22 O 3.774265 3.401047 4.026518 4.639327 1.403656 23 O 5.094956 4.157964 4.639277 4.026502 2.260579 16 17 18 19 20 16 C 0.000000 17 C 2.288964 0.000000 18 H 2.245069 3.259365 0.000000 19 H 1.067211 3.259365 2.899786 0.000000 20 H 3.010320 1.096885 3.918153 3.918153 0.000000 21 H 2.977165 1.098167 3.876139 3.876138 1.868670 22 O 2.260579 1.458285 2.064629 3.321194 2.082188 23 O 1.403655 1.458285 3.321194 2.064629 2.082188 21 22 23 21 H 0.000000 22 O 2.083568 0.000000 23 O 2.083568 2.333839 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602349 0.8287962 0.7984183 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 364.7473586647 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.556008268007E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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=3.88D-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 0.000422138 0.000000324 0.000216505 2 6 0.000407861 -0.000000516 0.000204055 3 6 0.000330387 -0.000000552 0.000147764 4 6 0.000330442 0.000000561 0.000147799 5 6 0.000407932 0.000000532 0.000204095 6 6 0.000422167 -0.000000302 0.000216522 7 1 0.000038568 0.000000240 0.000020183 8 1 0.000036750 0.000000202 0.000018961 9 1 0.000026834 -0.000000134 0.000004606 10 1 0.000026842 0.000000131 0.000004614 11 1 0.000036761 -0.000000201 0.000018967 12 1 0.000038572 -0.000000238 0.000020185 13 1 0.000020957 -0.000000663 0.000015931 14 1 0.000020947 0.000000668 0.000015930 15 6 -0.000563714 0.000000084 -0.000314150 16 6 -0.000563732 -0.000000099 -0.000314161 17 6 -0.000228675 -0.000000012 -0.000053632 18 1 -0.000056669 -0.000001102 -0.000032016 19 1 -0.000056673 0.000001101 -0.000032018 20 1 -0.000009679 -0.000000002 0.000019931 21 1 -0.000000786 0.000000001 -0.000024592 22 8 -0.000543594 -0.000006167 -0.000252729 23 8 -0.000543636 0.000006144 -0.000252750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563732 RMS 0.000199815 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 = 0.005746888 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 9.54092 # 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 0.812790 -0.731141 1.525065 2 6 0 1.491397 -1.421009 0.596400 3 6 0 2.303608 -0.771358 -0.484187 4 6 0 2.303503 0.771729 -0.483980 5 6 0 1.491178 1.420978 0.596762 6 6 0 0.812674 0.730769 1.525249 7 1 0 0.234544 -1.226149 2.302097 8 1 0 1.491863 -2.509606 0.576876 9 1 0 3.350465 -1.133763 -0.399055 10 1 0 3.350308 1.134254 -0.398722 11 1 0 1.491470 2.509581 0.577512 12 1 0 0.234347 1.225490 2.302403 13 1 0 1.942296 1.137846 -1.467337 14 1 0 1.942425 -1.137260 -1.467633 15 6 0 -1.094364 0.672844 -1.350765 16 6 0 -1.094273 -0.672572 -1.350927 17 6 0 -2.466233 -0.000161 0.353432 18 1 0 -0.622732 1.450081 -1.909721 19 1 0 -0.622534 -1.449611 -1.910068 20 1 0 -3.557716 -0.000222 0.244964 21 1 0 -2.071921 -0.000259 1.378410 22 8 0 -1.936388 1.166867 -0.342248 23 8 0 -1.936231 -1.166951 -0.342529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341210 0.000000 3 C 2.502249 1.499800 0.000000 4 C 2.918408 2.575817 1.543087 0.000000 5 C 2.439995 2.841987 2.575817 1.499800 0.000000 6 C 1.461910 2.439995 2.918408 2.502249 1.341210 7 H 1.087741 2.127687 3.500177 4.004289 3.390365 8 H 2.126768 1.088773 2.192326 3.542786 3.930635 9 H 3.210006 2.128279 1.111077 2.175831 3.312900 10 H 3.690481 3.312881 2.175831 1.111078 2.128278 11 H 3.443943 3.930635 3.542787 2.192326 1.088773 12 H 2.183405 3.390366 4.004290 3.500177 2.127687 13 H 3.704506 3.318140 2.177657 1.109731 2.131708 14 H 3.224477 2.131707 1.109732 2.177657 3.318123 15 C 3.725427 3.855105 3.792478 3.508076 3.322288 16 C 3.451325 3.322338 3.508076 3.792425 3.854997 17 C 3.557955 4.211969 4.903849 4.903821 4.211882 18 H 4.314649 4.358134 3.940863 3.325018 3.279011 19 H 3.791634 3.279010 3.324977 3.940783 4.358011 20 H 4.612399 5.256966 5.956630 5.956606 5.256891 21 H 2.979472 3.915011 4.817585 4.817551 3.914915 22 O 3.827175 4.396348 4.664165 4.260622 3.562937 23 O 3.351858 3.562972 4.260610 4.664100 4.396223 6 7 8 9 10 6 C 0.000000 7 H 2.183405 0.000000 8 H 3.443943 2.490884 0.000000 9 H 3.690502 4.124769 2.509938 0.000000 10 H 3.209992 4.751201 4.205155 2.268017 0.000000 11 H 2.126768 4.302294 5.019187 4.205175 2.509948 12 H 1.087741 2.451639 4.302294 4.751226 4.124757 13 H 3.224489 4.765871 4.205425 2.878258 1.767611 14 H 3.704486 4.139520 2.503269 1.767611 2.878278 15 C 3.451319 4.326150 4.531264 4.891430 4.568851 16 C 3.725345 3.926422 3.712037 4.568857 4.891382 17 C 3.557899 3.548879 4.691883 5.973715 5.973674 18 H 3.791677 5.063254 5.131646 4.974399 4.262383 19 H 4.314543 4.304283 3.432077 4.262352 4.974334 20 H 4.612352 4.485079 5.648488 7.030124 7.030090 21 H 2.979404 2.770521 4.431686 5.817773 5.817722 22 O 3.351875 4.175169 5.110200 5.766016 5.287098 23 O 3.827063 3.421962 3.794714 5.287102 5.765951 11 12 13 14 15 11 H 0.000000 12 H 2.490883 0.000000 13 H 2.503260 4.139531 0.000000 14 H 4.205405 4.765847 2.275106 0.000000 15 C 3.711926 3.926389 3.074267 3.537262 0.000000 16 C 4.531119 4.326048 3.537218 3.074262 1.345415 17 C 4.691741 3.548781 4.903610 4.903625 2.288941 18 H 3.432013 4.304302 2.621557 3.670123 1.067224 19 H 5.131497 5.063134 3.670054 2.621512 2.245051 20 H 5.648361 4.484994 5.871738 5.871745 3.011224 21 H 4.431533 2.770396 5.050495 5.050516 2.976085 22 O 3.794608 3.421945 4.038670 4.649805 1.403627 23 O 5.110038 4.175027 4.649758 4.038652 2.260558 16 17 18 19 20 16 C 0.000000 17 C 2.288940 0.000000 18 H 2.245051 3.259381 0.000000 19 H 1.067224 3.259380 2.899692 0.000000 20 H 3.011224 1.096859 3.919206 3.919207 0.000000 21 H 2.976085 1.098209 3.874976 3.874975 1.868767 22 O 2.260558 1.458308 2.064673 3.321178 2.082215 23 O 1.403627 1.458308 3.321178 2.064673 2.082215 21 22 23 21 H 0.000000 22 O 2.083559 0.000000 23 O 2.083558 2.333817 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7573036 0.8213282 0.7920846 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 364.2328566028 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 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.557169959209E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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 0.000370017 0.000000225 0.000189415 2 6 0.000355169 -0.000000423 0.000176645 3 6 0.000288706 -0.000000557 0.000128505 4 6 0.000288764 0.000000565 0.000128544 5 6 0.000355226 0.000000437 0.000176678 6 6 0.000370038 -0.000000206 0.000189425 7 1 0.000033824 0.000000192 0.000017611 8 1 0.000031819 0.000000186 0.000016287 9 1 0.000023342 -0.000000073 0.000004183 10 1 0.000023351 0.000000068 0.000004192 11 1 0.000031827 -0.000000185 0.000016291 12 1 0.000033825 -0.000000190 0.000017612 13 1 0.000018719 -0.000000566 0.000013895 14 1 0.000018708 0.000000571 0.000013894 15 6 -0.000492446 0.000000114 -0.000272085 16 6 -0.000492464 -0.000000129 -0.000272095 17 6 -0.000204982 -0.000000010 -0.000052279 18 1 -0.000049743 -0.000001095 -0.000027492 19 1 -0.000049747 0.000001094 -0.000027493 20 1 -0.000008437 -0.000000001 0.000015790 21 1 -0.000002561 0.000000001 -0.000021824 22 8 -0.000471455 -0.000005578 -0.000217839 23 8 -0.000471499 0.000005557 -0.000217860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492464 RMS 0.000174143 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 = 0.005930586 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 9.79883 # 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 0.822833 -0.731136 1.530163 2 6 0 1.500989 -1.421003 0.601185 3 6 0 2.311449 -0.771355 -0.480689 4 6 0 2.311345 0.771726 -0.480480 5 6 0 1.500770 1.420973 0.601548 6 6 0 0.822718 0.730765 1.530347 7 1 0 0.245466 -1.226073 2.307889 8 1 0 1.502090 -2.509614 0.582105 9 1 0 3.358408 -1.133866 -0.397618 10 1 0 3.358253 1.134356 -0.397282 11 1 0 1.501699 2.509589 0.582743 12 1 0 0.245269 1.225415 2.308194 13 1 0 1.948000 1.137727 -1.463135 14 1 0 1.948125 -1.137140 -1.463432 15 6 0 -1.107623 0.672847 -1.358219 16 6 0 -1.107533 -0.672575 -1.358381 17 6 0 -2.471921 -0.000162 0.352016 18 1 0 -0.638206 1.450037 -1.919127 19 1 0 -0.638010 -1.449567 -1.919474 20 1 0 -3.563976 -0.000223 0.249700 21 1 0 -2.071695 -0.000258 1.374741 22 8 0 -1.945948 1.166857 -0.346657 23 8 0 -1.945791 -1.166941 -0.346938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341198 0.000000 3 C 2.502222 1.499780 0.000000 4 C 2.918381 2.575798 1.543080 0.000000 5 C 2.439979 2.841977 2.575798 1.499780 0.000000 6 C 1.461901 2.439979 2.918381 2.502222 1.341198 7 H 1.087738 2.127715 3.500173 4.004255 3.390316 8 H 2.126778 1.088778 2.192291 3.542763 3.930636 9 H 3.210556 2.128394 1.111053 2.175888 3.313058 10 H 3.690997 3.313039 2.175888 1.111053 2.128392 11 H 3.443946 3.930636 3.542763 2.192291 1.088778 12 H 2.183347 3.390316 4.004255 3.500173 2.127715 13 H 3.703846 3.317881 2.177587 1.109769 2.131468 14 H 3.223775 2.131467 1.109769 2.177588 3.317862 15 C 3.747076 3.876639 3.813900 3.531225 3.347252 16 C 3.474683 3.347302 3.531223 3.813849 3.876534 17 C 3.574599 4.226688 4.916173 4.916147 4.226603 18 H 4.334714 4.378470 3.962846 3.351069 3.306035 19 H 3.814473 3.306033 3.351027 3.962769 4.378349 20 H 4.627949 5.272194 5.970656 5.970634 5.272121 21 H 2.989420 3.921859 4.821738 4.821706 3.921765 22 O 3.845904 4.413252 4.679749 4.277684 3.583788 23 O 3.373235 3.583822 4.277671 4.679687 4.413130 6 7 8 9 10 6 C 0.000000 7 H 2.183347 0.000000 8 H 3.443946 2.490965 0.000000 9 H 3.691019 4.125369 2.509673 0.000000 10 H 3.210542 4.751738 4.205123 2.268222 0.000000 11 H 2.126778 4.302258 5.019203 4.205145 2.509683 12 H 1.087737 2.451489 4.302258 4.751765 4.125357 13 H 3.223789 4.765164 4.205346 2.878317 1.767729 14 H 3.703825 4.138817 2.503369 1.767729 2.878338 15 C 3.474678 4.344778 4.550112 4.912474 4.591345 16 C 3.746996 3.946960 3.735014 4.591348 4.912429 17 C 3.574544 3.565458 4.705640 5.986649 5.986611 18 H 3.814514 5.080364 5.149355 4.996445 4.288048 19 H 4.334610 4.324474 3.458558 4.288014 4.996383 20 H 4.627903 4.500078 5.663264 7.044400 7.044368 21 H 2.989354 2.782557 4.438139 5.823431 5.823380 22 O 3.373252 4.192257 5.125232 5.782051 5.304542 23 O 3.845794 3.442849 3.814941 5.304544 5.781989 11 12 13 14 15 11 H 0.000000 12 H 2.490964 0.000000 13 H 2.503359 4.138829 0.000000 14 H 4.205325 4.765139 2.274867 0.000000 15 C 3.734905 3.946927 3.092565 3.553128 0.000000 16 C 4.549969 4.344676 3.553090 3.092555 1.345422 17 C 4.705501 3.565360 4.911748 4.911759 2.288920 18 H 3.458496 4.324491 2.644604 3.686495 1.067237 19 H 5.149210 5.080246 3.686433 2.644556 2.245036 20 H 5.663138 4.499993 5.883079 5.883082 3.011992 21 H 4.437989 2.782433 5.050396 5.050413 2.975160 22 O 3.814837 3.442832 4.050951 4.660406 1.403600 23 O 5.125073 4.192117 4.660365 4.050929 2.260539 16 17 18 19 20 16 C 0.000000 17 C 2.288919 0.000000 18 H 2.245036 3.259398 0.000000 19 H 1.067237 3.259398 2.899604 0.000000 20 H 3.011992 1.096838 3.920101 3.920101 0.000000 21 H 2.975159 1.098247 3.873992 3.873991 1.868855 22 O 2.260539 1.458329 2.064713 3.321165 2.082242 23 O 1.403599 1.458329 3.321164 2.064713 2.082242 21 22 23 21 H 0.000000 22 O 2.083550 0.000000 23 O 2.083550 2.333798 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7544479 0.8139362 0.7857834 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 363.7213824957 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 0.000184 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.558179994626E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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=6.48D-08 Max=6.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.36D-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 0.000321924 0.000000138 0.000164384 2 6 0.000307406 -0.000000348 0.000152001 3 6 0.000251138 -0.000000546 0.000111389 4 6 0.000251199 0.000000553 0.000111430 5 6 0.000307447 0.000000361 0.000152023 6 6 0.000321937 -0.000000120 0.000164389 7 1 0.000029423 0.000000149 0.000015226 8 1 0.000027390 0.000000169 0.000013911 9 1 0.000020209 -0.000000025 0.000003823 10 1 0.000020219 0.000000020 0.000003835 11 1 0.000027396 -0.000000168 0.000013914 12 1 0.000029424 -0.000000147 0.000015226 13 1 0.000016680 -0.000000481 0.000012061 14 1 0.000016666 0.000000487 0.000012061 15 6 -0.000428084 0.000000136 -0.000234458 16 6 -0.000428101 -0.000000152 -0.000234468 17 6 -0.000181499 -0.000000008 -0.000049309 18 1 -0.000043500 -0.000001096 -0.000023447 19 1 -0.000043504 0.000001096 -0.000023449 20 1 -0.000007095 -0.000000001 0.000012531 21 1 -0.000003679 0.000000001 -0.000019365 22 8 -0.000406477 -0.000005116 -0.000186844 23 8 -0.000406520 0.000005098 -0.000186864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428101 RMS 0.000150892 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 = 0.006223407 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 = 10.05673 # 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 0.832902 -0.731131 1.535259 2 6 0 1.510564 -1.420998 0.605936 3 6 0 2.319325 -0.771351 -0.477184 4 6 0 2.319224 0.771723 -0.476974 5 6 0 1.510347 1.420969 0.606299 6 6 0 0.832787 0.730761 1.535443 7 1 0 0.256405 -1.226000 2.313668 8 1 0 1.512246 -2.509620 0.587260 9 1 0 3.366380 -1.133962 -0.396096 10 1 0 3.366229 1.134449 -0.395754 11 1 0 1.511857 2.509595 0.587898 12 1 0 0.256207 1.225343 2.313973 13 1 0 1.953836 1.137618 -1.458950 14 1 0 1.953954 -1.137028 -1.459248 15 6 0 -1.120911 0.672850 -1.365651 16 6 0 -1.120822 -0.672579 -1.365813 17 6 0 -2.477724 -0.000162 0.350503 18 1 0 -0.653736 1.449997 -1.928514 19 1 0 -0.653541 -1.449528 -1.928862 20 1 0 -3.570296 -0.000223 0.254064 21 1 0 -2.071871 -0.000258 1.371044 22 8 0 -1.955466 1.166849 -0.351008 23 8 0 -1.955310 -1.166933 -0.351290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341187 0.000000 3 C 2.502198 1.499761 0.000000 4 C 2.918356 2.575781 1.543074 0.000000 5 C 2.439965 2.841966 2.575781 1.499761 0.000000 6 C 1.461892 2.439965 2.918357 2.502198 1.341187 7 H 1.087734 2.127743 3.500171 4.004223 3.390269 8 H 2.126789 1.088783 2.192258 3.542741 3.930635 9 H 3.211062 2.128500 1.111030 2.175940 3.313205 10 H 3.691470 3.313184 2.175940 1.111030 2.128498 11 H 3.443949 3.930635 3.542741 2.192258 1.088783 12 H 2.183292 3.390269 4.004223 3.500171 2.127743 13 H 3.703243 3.317644 2.177524 1.109804 2.131250 14 H 3.223133 2.131248 1.109804 2.177525 3.317623 15 C 3.768797 3.898207 3.835403 3.554441 3.372208 16 C 3.498097 3.372257 3.554437 3.835356 3.898104 17 C 3.591407 4.241516 4.928638 4.928613 4.241433 18 H 4.354897 4.398890 3.984951 3.377204 3.333073 19 H 3.837413 3.333072 3.377162 3.984879 4.398773 20 H 4.643688 5.287490 5.984730 5.984710 5.287418 21 H 2.999807 3.929088 4.826295 4.826265 3.928995 22 O 3.864625 4.430130 4.695357 4.294760 3.604563 23 O 3.394572 3.604597 4.294745 4.695298 4.430011 6 7 8 9 10 6 C 0.000000 7 H 2.183292 0.000000 8 H 3.443949 2.491044 0.000000 9 H 3.691495 4.125923 2.509430 0.000000 10 H 3.211046 4.752231 4.205093 2.268412 0.000000 11 H 2.126789 4.302223 5.019215 4.205118 2.509441 12 H 1.087734 2.451343 4.302223 4.752260 4.125909 13 H 3.223147 4.764516 4.205273 2.878371 1.767838 14 H 3.703219 4.138175 2.503460 1.767838 2.878394 15 C 3.498091 4.363487 4.568971 4.933599 4.613914 16 C 3.768718 3.967570 3.757959 4.613915 4.933558 17 C 3.591352 3.582200 4.719459 5.999706 5.999669 18 H 3.837453 5.097590 5.167123 5.018614 4.313820 19 H 4.354795 4.344770 3.485011 4.313783 5.018557 20 H 4.643641 4.515322 5.678056 7.058722 7.058691 21 H 2.999742 2.794968 4.444896 5.829463 5.829414 22 O 3.394588 4.209346 5.140213 5.798087 5.321982 23 O 3.864517 3.463694 3.835053 5.321982 5.798028 11 12 13 14 15 11 H 0.000000 12 H 2.491044 0.000000 13 H 2.503449 4.138188 0.000000 14 H 4.205249 4.764488 2.274647 0.000000 15 C 3.757853 3.967536 3.111075 3.569204 0.000000 16 C 4.568831 4.363387 3.569175 3.111060 1.345429 17 C 4.719321 3.582102 4.920101 4.920105 2.288901 18 H 3.484949 4.344786 2.667865 3.703101 1.067251 19 H 5.166980 5.097473 3.703047 2.667813 2.245023 20 H 5.677932 4.515236 5.894501 5.894498 3.012638 21 H 4.444748 2.794845 5.050737 5.050749 2.974374 22 O 3.834950 3.463675 4.063377 4.671147 1.403572 23 O 5.140057 4.209207 4.671113 4.063350 2.260520 16 17 18 19 20 16 C 0.000000 17 C 2.288901 0.000000 18 H 2.245023 3.259419 0.000000 19 H 1.067251 3.259419 2.899524 0.000000 20 H 3.012638 1.096820 3.920855 3.920856 0.000000 21 H 2.974373 1.098281 3.873168 3.873167 1.868936 22 O 2.260521 1.458350 2.064751 3.321153 2.082269 23 O 1.403572 1.458350 3.321153 2.064751 2.082269 21 22 23 21 H 0.000000 22 O 2.083544 0.000000 23 O 2.083543 2.333782 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7516668 0.8066218 0.7795178 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 363.2131083443 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 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.559052834029E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=5.37D-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=6.39D-08 Max=6.15D-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 0.000277734 0.000000072 0.000141367 2 6 0.000264240 -0.000000291 0.000129905 3 6 0.000217356 -0.000000522 0.000096196 4 6 0.000217425 0.000000527 0.000096243 5 6 0.000264270 0.000000303 0.000129921 6 6 0.000277733 -0.000000056 0.000141363 7 1 0.000025361 0.000000110 0.000013028 8 1 0.000023419 0.000000152 0.000011803 9 1 0.000017410 0.000000011 0.000003516 10 1 0.000017422 -0.000000016 0.000003531 11 1 0.000023422 -0.000000151 0.000011805 12 1 0.000025360 -0.000000108 0.000013027 13 1 0.000014825 -0.000000406 0.000010407 14 1 0.000014808 0.000000414 0.000010409 15 6 -0.000370147 0.000000154 -0.000200875 16 6 -0.000370165 -0.000000169 -0.000200886 17 6 -0.000158601 -0.000000008 -0.000045220 18 1 -0.000037897 -0.000001109 -0.000019837 19 1 -0.000037900 0.000001109 -0.000019838 20 1 -0.000005684 -0.000000001 0.000009987 21 1 -0.000004290 0.000000000 -0.000017205 22 8 -0.000348029 -0.000004769 -0.000159313 23 8 -0.000348073 0.000004752 -0.000159332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370165 RMS 0.000129889 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 = 0.006659888 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 = 10.31464 # 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 0.842975 -0.731127 1.540338 2 6 0 1.520120 -1.420993 0.610650 3 6 0 2.327250 -0.771349 -0.473663 4 6 0 2.327152 0.771720 -0.473451 5 6 0 1.519904 1.420964 0.611014 6 6 0 0.842860 0.730757 1.540522 7 1 0 0.267327 -1.225930 2.319412 8 1 0 1.522332 -2.509624 0.592340 9 1 0 3.374396 -1.134051 -0.394462 10 1 0 3.374249 1.134535 -0.394112 11 1 0 1.521943 2.509601 0.592978 12 1 0 0.267128 1.225273 2.319717 13 1 0 1.959831 1.137519 -1.454779 14 1 0 1.959940 -1.136925 -1.455078 15 6 0 -1.134242 0.672853 -1.373074 16 6 0 -1.134153 -0.672583 -1.373236 17 6 0 -2.483605 -0.000162 0.348920 18 1 0 -0.669345 1.449960 -1.937903 19 1 0 -0.669152 -1.449492 -1.938252 20 1 0 -3.576648 -0.000223 0.258141 21 1 0 -2.072358 -0.000259 1.367332 22 8 0 -1.964939 1.166842 -0.355303 23 8 0 -1.964785 -1.166927 -0.355586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341178 0.000000 3 C 2.502177 1.499744 0.000000 4 C 2.918335 2.575765 1.543069 0.000000 5 C 2.439953 2.841956 2.575765 1.499744 0.000000 6 C 1.461884 2.439953 2.918335 2.502177 1.341178 7 H 1.087731 2.127771 3.500171 4.004194 3.390224 8 H 2.126800 1.088788 2.192227 3.542721 3.930633 9 H 3.211524 2.128596 1.111009 2.175988 3.313340 10 H 3.691901 3.313316 2.175989 1.111009 2.128594 11 H 3.443951 3.930633 3.542721 2.192227 1.088788 12 H 2.183239 3.390224 4.004195 3.500171 2.127771 13 H 3.702692 3.317428 2.177467 1.109837 2.131051 14 H 3.222546 2.131049 1.109837 2.177467 3.317404 15 C 3.790583 3.919820 3.857017 3.577756 3.397170 16 C 3.521559 3.397218 3.577750 3.856975 3.919720 17 C 3.608313 4.256416 4.941225 4.941203 4.256334 18 H 4.375204 4.419417 4.007217 3.403472 3.360153 19 H 3.860462 3.360153 3.403428 4.007151 4.419303 20 H 4.659541 5.302819 5.998848 5.998831 5.302748 21 H 3.010527 3.936617 4.831190 4.831162 3.936526 22 O 3.883313 4.446975 4.710995 4.311859 3.625256 23 O 3.415841 3.625290 4.311843 4.710941 4.446859 6 7 8 9 10 6 C 0.000000 7 H 2.183239 0.000000 8 H 3.443951 2.491121 0.000000 9 H 3.691930 4.126431 2.509207 0.000000 10 H 3.211507 4.752681 4.205067 2.268587 0.000000 11 H 2.126800 4.302188 5.019225 4.205094 2.509220 12 H 1.087731 2.451203 4.302188 4.752714 4.126415 13 H 3.222563 4.763925 4.205206 2.878420 1.767937 14 H 3.702665 4.137589 2.503543 1.767937 2.878446 15 C 3.521552 4.382263 4.587853 4.954836 4.636594 16 C 3.790505 3.988232 3.780889 4.636589 4.954800 17 C 3.608259 3.599024 4.733306 6.012861 6.012827 18 H 3.860500 5.114927 5.184967 5.040949 4.339750 19 H 4.375104 4.365167 3.511464 4.339709 5.040898 20 H 4.659494 4.530711 5.692835 7.073080 7.073053 21 H 3.010461 2.807642 4.451890 5.835798 5.835749 22 O 3.415854 4.226402 5.155142 5.814133 5.339426 23 O 3.883208 3.484454 3.855046 5.339423 5.814077 11 12 13 14 15 11 H 0.000000 12 H 2.491121 0.000000 13 H 2.503530 4.137603 0.000000 14 H 4.205179 4.763892 2.274445 0.000000 15 C 3.780783 3.988196 3.129836 3.585524 0.000000 16 C 4.587716 4.382162 3.585506 3.129812 1.345436 17 C 4.733170 3.598925 4.928669 4.928665 2.288885 18 H 3.511402 4.365179 2.691392 3.719978 1.067265 19 H 5.184828 5.114811 3.719936 2.691334 2.245013 20 H 5.692712 4.530624 5.906026 5.906015 3.013178 21 H 4.451744 2.807519 5.051475 5.051479 2.973713 22 O 3.854943 3.484432 4.075969 4.682043 1.403545 23 O 5.154988 4.226263 4.682019 4.075935 2.260503 16 17 18 19 20 16 C 0.000000 17 C 2.288885 0.000000 18 H 2.245013 3.259441 0.000000 19 H 1.067266 3.259441 2.899452 0.000000 20 H 3.013178 1.096806 3.921485 3.921486 0.000000 21 H 2.973712 1.098311 3.872487 3.872487 1.869009 22 O 2.260503 1.458370 2.064786 3.321143 2.082297 23 O 1.403545 1.458370 3.321143 2.064786 2.082297 21 22 23 21 H 0.000000 22 O 2.083539 0.000000 23 O 2.083539 2.333768 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7489593 0.7993871 0.7732908 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 362.7082052918 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 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.559801897555E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=6.09D-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 0.000237305 0.000000019 0.000120309 2 6 0.000225356 -0.000000251 0.000110156 3 6 0.000187057 -0.000000483 0.000082728 4 6 0.000187138 0.000000487 0.000082786 5 6 0.000225371 0.000000264 0.000110162 6 6 0.000237295 -0.000000004 0.000120300 7 1 0.000021627 0.000000075 0.000011014 8 1 0.000019871 0.000000134 0.000009940 9 1 0.000014919 0.000000035 0.000003251 10 1 0.000014933 -0.000000041 0.000003271 11 1 0.000019871 -0.000000133 0.000009940 12 1 0.000021623 -0.000000073 0.000011011 13 1 0.000013137 -0.000000339 0.000008917 14 1 0.000013117 0.000000349 0.000008920 15 6 -0.000318185 0.000000169 -0.000170973 16 6 -0.000318201 -0.000000185 -0.000170981 17 6 -0.000136567 -0.000000006 -0.000040416 18 1 -0.000032893 -0.000001135 -0.000016616 19 1 -0.000032897 0.000001134 -0.000016617 20 1 -0.000004226 -0.000000001 0.000008014 21 1 -0.000004522 0.000000000 -0.000015330 22 8 -0.000295544 -0.000004530 -0.000134882 23 8 -0.000295587 0.000004514 -0.000134902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318201 RMS 0.000110972 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 = 0.007287359 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 = 10.57255 # 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 0.853029 -0.731123 1.545383 2 6 0 1.529653 -1.420987 0.615327 3 6 0 2.335240 -0.771346 -0.470113 4 6 0 2.335147 0.771718 -0.469898 5 6 0 1.529438 1.420959 0.615691 6 6 0 0.852913 0.730754 1.545567 7 1 0 0.278195 -1.225863 2.325094 8 1 0 1.532346 -2.509628 0.597347 9 1 0 3.382468 -1.134135 -0.392687 10 1 0 3.382327 1.134613 -0.392325 11 1 0 1.531957 2.509605 0.597984 12 1 0 0.277992 1.225207 2.325396 13 1 0 1.966016 1.137429 -1.450615 14 1 0 1.966112 -1.136830 -1.450915 15 6 0 -1.147632 0.672857 -1.380503 16 6 0 -1.147544 -0.672587 -1.380666 17 6 0 -2.489526 -0.000163 0.347301 18 1 0 -0.685067 1.449927 -1.947320 19 1 0 -0.684876 -1.449459 -1.947671 20 1 0 -3.582999 -0.000224 0.262018 21 1 0 -2.073063 -0.000259 1.363619 22 8 0 -1.974362 1.166835 -0.359539 23 8 0 -1.974210 -1.166921 -0.359822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341171 0.000000 3 C 2.502158 1.499728 0.000000 4 C 2.918315 2.575750 1.543064 0.000000 5 C 2.439941 2.841947 2.575750 1.499728 0.000000 6 C 1.461876 2.439941 2.918315 2.502158 1.341171 7 H 1.087727 2.127798 3.500172 4.004168 3.390182 8 H 2.126811 1.088792 2.192199 3.542701 3.930631 9 H 3.211946 2.128685 1.110989 2.176033 3.313465 10 H 3.692293 3.313436 2.176033 1.110989 2.128682 11 H 3.443955 3.930631 3.542701 2.192199 1.088792 12 H 2.183188 3.390182 4.004168 3.500172 2.127798 13 H 3.702193 3.317231 2.177414 1.109868 2.130870 14 H 3.222012 2.130868 1.109868 2.177415 3.317202 15 C 3.812429 3.941494 3.878780 3.601211 3.422156 16 C 3.545064 3.422203 3.601201 3.878743 3.941396 17 C 3.625241 4.271344 4.953913 4.953895 4.271263 18 H 4.395645 4.440078 4.029696 3.429932 3.387314 19 H 3.883631 3.387316 3.429886 4.029638 4.439967 20 H 4.675423 5.318140 6.013003 6.012990 5.318069 21 H 3.021459 3.944360 4.836351 4.836326 3.944270 22 O 3.901937 4.463778 4.726674 4.328991 3.645856 23 O 3.437005 3.645891 4.328973 4.726626 4.463664 6 7 8 9 10 6 C 0.000000 7 H 2.183188 0.000000 8 H 3.443955 2.491196 0.000000 9 H 3.692328 4.126895 2.509004 0.000000 10 H 3.211925 4.753088 4.205041 2.268748 0.000000 11 H 2.126811 4.302156 5.019233 4.205075 2.509020 12 H 1.087727 2.451069 4.302156 4.753129 4.126876 13 H 3.222032 4.763388 4.205145 2.878463 1.768027 14 H 3.702160 4.137057 2.503618 1.768027 2.878495 15 C 3.545055 4.401086 4.606775 4.976224 4.659425 16 C 3.812352 4.008927 3.803822 4.659414 4.976195 17 C 3.625186 3.615838 4.747145 6.026092 6.026061 18 H 3.883665 5.132372 5.202915 5.063507 4.365905 19 H 4.395547 4.385661 3.537958 4.365856 5.063464 20 H 4.675376 4.546129 5.707566 7.087463 7.087438 21 H 3.021393 2.820452 4.459044 5.842354 5.842307 22 O 3.437016 4.243379 5.170011 5.830197 5.356886 23 O 3.901833 3.505078 3.874915 5.356879 5.830146 11 12 13 14 15 11 H 0.000000 12 H 2.491196 0.000000 13 H 2.503603 4.137074 0.000000 14 H 4.205111 4.763348 2.274259 0.000000 15 C 3.803715 4.008887 3.148897 3.602128 0.000000 16 C 4.606638 4.400984 3.602126 3.148858 1.345443 17 C 4.747009 3.615736 4.937456 4.937438 2.288872 18 H 3.537892 4.385668 2.715256 3.737175 1.067280 19 H 5.202777 5.132256 3.737150 2.715187 2.245005 20 H 5.707441 4.546038 5.917680 5.917655 3.013623 21 H 4.458899 2.820326 5.052565 5.052557 2.973165 22 O 3.874810 3.505051 4.088752 4.693113 1.403519 23 O 5.169859 4.243240 4.693106 4.088707 2.260487 16 17 18 19 20 16 C 0.000000 17 C 2.288872 0.000000 18 H 2.245005 3.259465 0.000000 19 H 1.067280 3.259465 2.899386 0.000000 20 H 3.013623 1.096794 3.922005 3.922005 0.000000 21 H 2.973165 1.098337 3.871936 3.871936 1.869073 22 O 2.260487 1.458389 2.064818 3.321135 2.082324 23 O 1.403518 1.458389 3.321134 2.064817 2.082324 21 22 23 21 H 0.000000 22 O 2.083537 0.000000 23 O 2.083537 2.333757 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463245 0.7922338 0.7671056 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 362.2068603556 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 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.560439648476E-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=1.08D-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=6.22D-08 Max=6.04D-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 0.000200496 -0.000000012 0.000101155 2 6 0.000190458 -0.000000229 0.000092575 3 6 0.000159947 -0.000000433 0.000070809 4 6 0.000160050 0.000000434 0.000070882 5 6 0.000190453 0.000000242 0.000092571 6 6 0.000200472 0.000000026 0.000101134 7 1 0.000018209 0.000000043 0.000009183 8 1 0.000016711 0.000000116 0.000008299 9 1 0.000012711 0.000000048 0.000003018 10 1 0.000012731 -0.000000056 0.000003045 11 1 0.000016709 -0.000000114 0.000008297 12 1 0.000018201 -0.000000041 0.000009179 13 1 0.000011604 -0.000000278 0.000007571 14 1 0.000011577 0.000000291 0.000007577 15 6 -0.000271769 0.000000184 -0.000144410 16 6 -0.000271788 -0.000000200 -0.000144419 17 6 -0.000115602 -0.000000006 -0.000035221 18 1 -0.000028451 -0.000001180 -0.000013741 19 1 -0.000028456 0.000001179 -0.000013743 20 1 -0.000002733 -0.000000001 0.000006500 21 1 -0.000004474 0.000000000 -0.000013735 22 8 -0.000248507 -0.000004398 -0.000113254 23 8 -0.000248551 0.000004383 -0.000113274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271788 RMS 0.000093990 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 = 0.008182524 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 = 10.83045 # 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 0.863031 -0.731119 1.550374 2 6 0 1.539158 -1.420982 0.619964 3 6 0 2.343315 -0.771344 -0.466518 4 6 0 2.343228 0.771716 -0.466298 5 6 0 1.538942 1.420955 0.620327 6 6 0 0.862913 0.730751 1.550556 7 1 0 0.288959 -1.225799 2.330678 8 1 0 1.542286 -2.509630 0.602280 9 1 0 3.390615 -1.134213 -0.390734 10 1 0 3.390483 1.134683 -0.390352 11 1 0 1.541894 2.509608 0.602913 12 1 0 0.288750 1.225144 2.330975 13 1 0 1.972435 1.137349 -1.446450 14 1 0 1.972508 -1.136740 -1.446752 15 6 0 -1.161107 0.672860 -1.387959 16 6 0 -1.161020 -0.672590 -1.388122 17 6 0 -2.495435 -0.000163 0.345680 18 1 0 -0.700946 1.449897 -1.956802 19 1 0 -0.700758 -1.449430 -1.957154 20 1 0 -3.589307 -0.000224 0.265796 21 1 0 -2.073874 -0.000259 1.359920 22 8 0 -1.983726 1.166830 -0.363711 23 8 0 -1.983575 -1.166917 -0.363995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341164 0.000000 3 C 2.502141 1.499714 0.000000 4 C 2.918298 2.575737 1.543060 0.000000 5 C 2.439931 2.841937 2.575737 1.499714 0.000000 6 C 1.461870 2.439931 2.918298 2.502141 1.341164 7 H 1.087724 2.127825 3.500174 4.004144 3.390142 8 H 2.126822 1.088796 2.192172 3.542683 3.930628 9 H 3.212330 2.128765 1.110970 2.176073 3.313581 10 H 3.692647 3.313543 2.176074 1.110971 2.128762 11 H 3.443958 3.930628 3.542683 2.192172 1.088796 12 H 2.183140 3.390142 4.004144 3.500174 2.127825 13 H 3.701743 3.317055 2.177367 1.109897 2.130707 14 H 3.221526 2.130704 1.109897 2.177368 3.317017 15 C 3.834330 3.963251 3.900738 3.624858 3.447190 16 C 3.568609 3.447240 3.624841 3.900710 3.963154 17 C 3.642098 4.286245 4.966678 4.966665 4.286164 18 H 4.416236 4.460912 4.052454 3.456664 3.414605 19 H 3.906937 3.414611 3.456614 4.052406 4.460804 20 H 4.691233 5.333399 6.027182 6.027174 5.333327 21 H 3.032464 3.952213 4.841694 4.841674 3.952124 22 O 3.920454 4.480525 4.742402 4.346167 3.666347 23 O 3.458019 3.666384 4.346144 4.742361 4.480412 6 7 8 9 10 6 C 0.000000 7 H 2.183140 0.000000 8 H 3.443958 2.491268 0.000000 9 H 3.692692 4.127317 2.508818 0.000000 10 H 3.212303 4.753454 4.205017 2.268896 0.000000 11 H 2.126822 4.302125 5.019238 4.205060 2.508839 12 H 1.087724 2.450942 4.302125 4.753507 4.127293 13 H 3.221553 4.762904 4.205089 2.878500 1.768109 14 H 3.701699 4.136575 2.503687 1.768109 2.878542 15 C 3.568596 4.419938 4.625757 4.997814 4.682464 16 C 3.834254 4.029634 3.826785 4.682442 4.997796 17 C 3.642041 3.632526 4.760931 6.039368 6.039341 18 H 3.906966 5.149927 5.221001 5.086361 4.392370 19 H 4.416139 4.406252 3.564544 4.392308 5.086331 20 H 4.691183 4.561438 5.722202 7.101851 7.101832 21 H 3.032398 2.833248 4.466271 5.849041 5.848994 22 O 3.458025 4.260223 5.184811 5.846287 5.374371 23 O 3.920350 3.525499 3.894646 5.374357 5.846243 11 12 13 14 15 11 H 0.000000 12 H 2.491268 0.000000 13 H 2.503667 4.136598 0.000000 14 H 4.205046 4.762852 2.274089 0.000000 15 C 3.826674 4.029587 3.168321 3.619068 0.000000 16 C 4.625619 4.419832 3.619091 3.168260 1.345450 17 C 4.760792 3.632418 4.946465 4.946426 2.288862 18 H 3.564472 4.406251 2.739545 3.754757 1.067295 19 H 5.220864 5.149808 3.754757 2.739458 2.244999 20 H 5.722074 4.561340 5.929488 5.929441 3.013984 21 H 4.466124 2.833117 5.053956 5.053929 2.972720 22 O 3.894536 3.525462 4.101756 4.704381 1.403493 23 O 5.184658 4.260080 4.704398 4.101690 2.260472 16 17 18 19 20 16 C 0.000000 17 C 2.288862 0.000000 18 H 2.244999 3.259492 0.000000 19 H 1.067295 3.259492 2.899328 0.000000 20 H 3.013984 1.096785 3.922426 3.922426 0.000000 21 H 2.972720 1.098361 3.871502 3.871501 1.869130 22 O 2.260472 1.458408 2.064847 3.321128 2.082351 23 O 1.403493 1.458408 3.321128 2.064846 2.082351 21 22 23 21 H 0.000000 22 O 2.083537 0.000000 23 O 2.083537 2.333747 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7437616 0.7851647 0.7609659 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 361.7093033001 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= 0.000361 0.000000 0.000169 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.560977669057E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=1.04D-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=6.14D-08 Max=5.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.31D-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 0.000167159 -0.000000031 0.000083850 2 6 0.000159260 -0.000000226 0.000076991 3 6 0.000135752 -0.000000371 0.000060278 4 6 0.000135891 0.000000370 0.000060378 5 6 0.000159232 0.000000239 0.000076974 6 6 0.000167108 0.000000045 0.000083811 7 1 0.000015098 0.000000015 0.000007533 8 1 0.000013907 0.000000098 0.000006861 9 1 0.000010765 0.000000051 0.000002810 10 1 0.000010793 -0.000000063 0.000002848 11 1 0.000013899 -0.000000096 0.000006855 12 1 0.000015085 -0.000000013 0.000007526 13 1 0.000010212 -0.000000219 0.000006356 14 1 0.000010174 0.000000239 0.000006366 15 6 -0.000230512 0.000000202 -0.000120870 16 6 -0.000230537 -0.000000218 -0.000120886 17 6 -0.000095831 -0.000000006 -0.000029888 18 1 -0.000024541 -0.000001249 -0.000011169 19 1 -0.000024545 0.000001249 -0.000011168 20 1 -0.000001198 0.000000000 0.000005354 21 1 -0.000004232 0.000000000 -0.000012423 22 8 -0.000206445 -0.000004378 -0.000094183 23 8 -0.000206493 0.000004364 -0.000094204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230537 RMS 0.000078808 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 24 Maximum DWI gradient std dev = 0.009475928 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 = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 11.08836 # 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 0.872945 -0.731116 1.555284 2 6 0 1.548627 -1.420977 0.624558 3 6 0 2.351496 -0.771342 -0.462859 4 6 0 2.351420 0.771715 -0.462631 5 6 0 1.548408 1.420950 0.624919 6 6 0 0.872823 0.730748 1.555463 7 1 0 0.299559 -1.225738 2.336125 8 1 0 1.552151 -2.509632 0.607140 9 1 0 3.398858 -1.134288 -0.388560 10 1 0 3.398740 1.134744 -0.388140 11 1 0 1.551750 2.509610 0.607766 12 1 0 0.299338 1.225084 2.336412 13 1 0 1.979139 1.137279 -1.442275 14 1 0 1.979172 -1.136655 -1.442580 15 6 0 -1.174700 0.672863 -1.395468 16 6 0 -1.174614 -0.672594 -1.395633 17 6 0 -2.501269 -0.000163 0.344103 18 1 0 -0.717042 1.449871 -1.966397 19 1 0 -0.716857 -1.449405 -1.966752 20 1 0 -3.595515 -0.000224 0.269595 21 1 0 -2.074654 -0.000260 1.356249 22 8 0 -1.993015 1.166826 -0.367811 23 8 0 -1.992867 -1.166913 -0.368096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341159 0.000000 3 C 2.502126 1.499700 0.000000 4 C 2.918282 2.575724 1.543056 0.000000 5 C 2.439922 2.841928 2.575724 1.499700 0.000000 6 C 1.461864 2.439922 2.918282 2.502126 1.341159 7 H 1.087720 2.127851 3.500176 4.004121 3.390105 8 H 2.126833 1.088800 2.192146 3.542665 3.930625 9 H 3.212680 2.128838 1.110953 2.176111 3.313691 10 H 3.692962 3.313636 2.176112 1.110954 2.128833 11 H 3.443961 3.930624 3.542665 2.192146 1.088800 12 H 2.183095 3.390105 4.004122 3.500176 2.127851 13 H 3.701340 3.316898 2.177323 1.109924 2.130560 14 H 3.221085 2.130556 1.109925 2.177325 3.316844 15 C 3.856286 3.985120 3.922951 3.648764 3.472307 16 C 3.592190 3.472361 3.648736 3.922938 3.985023 17 C 3.658766 4.301050 4.979481 4.979479 4.300966 18 H 4.437003 4.481972 4.075578 3.483772 3.442095 19 H 3.930413 3.442109 3.483713 4.075546 4.481866 20 H 4.706838 5.348526 6.041362 6.041364 5.348451 21 H 3.043371 3.960048 4.847116 4.847103 3.959958 22 O 3.938807 4.497194 4.758183 4.363396 3.686702 23 O 3.478820 3.686745 4.363364 4.758156 4.497082 6 7 8 9 10 6 C 0.000000 7 H 2.183095 0.000000 8 H 3.443961 2.491337 0.000000 9 H 3.693026 4.127702 2.508648 0.000000 10 H 3.212641 4.753779 4.204991 2.269032 0.000000 11 H 2.126833 4.302096 5.019242 4.205053 2.508677 12 H 1.087720 2.450823 4.302096 4.753855 4.127668 13 H 3.221123 4.762472 4.205042 2.878529 1.768184 14 H 3.701279 4.136139 2.503750 1.768184 2.878588 15 C 3.592171 4.438796 4.644828 5.019670 4.705783 16 C 3.856207 4.050329 3.849812 4.705741 5.019669 17 C 3.658704 3.648948 4.774603 6.052647 6.052628 18 H 3.930433 5.167597 5.239274 5.109606 4.419260 19 H 4.436907 4.426949 3.591295 4.419174 5.109597 20 H 4.706783 4.576464 5.736682 7.116215 7.116205 21 H 3.043301 2.845846 4.473458 5.855742 5.855696 22 O 3.478817 4.276859 5.199526 5.862410 5.391889 23 O 3.938702 3.545629 3.914221 5.391862 5.862376 11 12 13 14 15 11 H 0.000000 12 H 2.491336 0.000000 13 H 2.503722 4.136172 0.000000 14 H 4.204980 4.762398 2.273933 0.000000 15 C 3.849690 4.050268 3.188193 3.636410 0.000000 16 C 4.644684 4.438680 3.636478 3.188090 1.345457 17 C 4.774457 3.648826 4.955701 4.955623 2.288855 18 H 3.591209 4.426932 2.764382 3.772806 1.067311 19 H 5.239134 5.167472 3.772851 2.764261 2.244995 20 H 5.736545 4.576351 5.941479 5.941393 3.014271 21 H 4.473308 2.845704 5.055588 5.055526 2.972367 22 O 3.914100 3.545575 4.115016 4.715869 1.403467 23 O 5.199369 4.276707 4.715929 4.114914 2.260457 16 17 18 19 20 16 C 0.000000 17 C 2.288855 0.000000 18 H 2.244995 3.259521 0.000000 19 H 1.067311 3.259520 2.899276 0.000000 20 H 3.014270 1.096779 3.922759 3.922759 0.000000 21 H 2.972366 1.098381 3.871172 3.871172 1.869180 22 O 2.260457 1.458426 2.064873 3.321123 2.082378 23 O 1.403467 1.458426 3.321122 2.064873 2.082377 21 22 23 21 H 0.000000 22 O 2.083540 0.000000 23 O 2.083540 2.333740 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7412690 0.7781836 0.7548768 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 361.2158511435 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 0.000000 0.000167 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.561426733751E-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=1.10D-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=2.86D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.06D-08 Max=5.94D-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 0.000137147 -0.000000029 0.000068336 2 6 0.000131497 -0.000000244 0.000063257 3 6 0.000114202 -0.000000301 0.000050989 4 6 0.000114412 0.000000292 0.000051142 5 6 0.000131428 0.000000257 0.000063217 6 6 0.000137058 0.000000044 0.000068270 7 1 0.000012284 -0.000000009 0.000006061 8 1 0.000011431 0.000000080 0.000005608 9 1 0.000009055 0.000000046 0.000002616 10 1 0.000009099 -0.000000063 0.000002675 11 1 0.000011414 -0.000000076 0.000005597 12 1 0.000012260 0.000000013 0.000006048 13 1 0.000008950 -0.000000163 0.000005258 14 1 0.000008892 0.000000194 0.000005275 15 6 -0.000194069 0.000000224 -0.000100066 16 6 -0.000194089 -0.000000241 -0.000100078 17 6 -0.000077308 -0.000000007 -0.000024623 18 1 -0.000021137 -0.000001352 -0.000008849 19 1 -0.000021144 0.000001353 -0.000008850 20 1 0.000000404 0.000000000 0.000004501 21 1 -0.000003871 -0.000000001 -0.000011417 22 8 -0.000168929 -0.000004494 -0.000077471 23 8 -0.000168986 0.000004478 -0.000077498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194089 RMS 0.000065301 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 = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011397772 at pt 288 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 = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 11.34627 # 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 0.882719 -0.731112 1.560084 2 6 0 1.558050 -1.420972 0.629108 3 6 0 2.359809 -0.771340 -0.459112 4 6 0 2.359755 0.771713 -0.458869 5 6 0 1.557823 1.420946 0.629462 6 6 0 0.882587 0.730746 1.560255 7 1 0 0.309919 -1.225682 2.341383 8 1 0 1.561933 -2.509633 0.611928 9 1 0 3.407217 -1.134366 -0.386112 10 1 0 3.407129 1.134792 -0.385618 11 1 0 1.561510 2.509612 0.612538 12 1 0 0.309672 1.225030 2.341650 13 1 0 1.986201 1.137222 -1.438077 14 1 0 1.986154 -1.136568 -1.438388 15 6 0 -1.188453 0.672866 -1.403071 16 6 0 -1.188370 -0.672599 -1.403237 17 6 0 -2.506940 -0.000164 0.342627 18 1 0 -0.733440 1.449847 -1.976175 19 1 0 -0.733261 -1.449382 -1.976533 20 1 0 -3.601539 -0.000223 0.273571 21 1 0 -2.075225 -0.000262 1.352629 22 8 0 -2.002204 1.166823 -0.371826 23 8 0 -2.002059 -1.166911 -0.372113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341154 0.000000 3 C 2.502112 1.499688 0.000000 4 C 2.918268 2.575712 1.543053 0.000000 5 C 2.439913 2.841918 2.575712 1.499688 0.000000 6 C 1.461859 2.439913 2.918269 2.502112 1.341154 7 H 1.087716 2.127875 3.500178 4.004101 3.390070 8 H 2.126844 1.088804 2.192122 3.542649 3.930621 9 H 3.213002 2.128905 1.110937 2.176145 3.313800 10 H 3.693236 3.313712 2.176147 1.110938 2.128897 11 H 3.443965 3.930620 3.542649 2.192122 1.088804 12 H 2.183053 3.390070 4.004101 3.500178 2.127875 13 H 3.700989 3.316764 2.177283 1.109950 2.130429 14 H 3.220682 2.130422 1.109951 2.177286 3.316678 15 C 3.878298 4.007142 3.945497 3.673019 3.497549 16 C 3.615813 3.497614 3.672968 3.945511 4.007040 17 C 3.675089 4.315659 4.992269 4.992285 4.315568 18 H 4.457990 4.503335 4.099187 3.511401 3.469880 19 H 3.954107 3.469910 3.511323 4.099185 4.503228 20 H 4.722064 5.363422 6.055503 6.055525 5.363339 21 H 3.053951 3.967693 4.852473 4.852476 3.967599 22 O 3.956920 4.513752 4.774018 4.380682 3.706878 23 O 3.499321 3.706935 4.380632 4.774014 4.513637 6 7 8 9 10 6 C 0.000000 7 H 2.183053 0.000000 8 H 3.443965 2.491401 0.000000 9 H 3.693338 4.128053 2.508490 0.000000 10 H 3.212940 4.754059 4.204959 2.269158 0.000000 11 H 2.126844 4.302070 5.019245 4.205058 2.508536 12 H 1.087716 2.450712 4.302070 4.754179 4.127999 13 H 3.220743 4.762096 4.205007 2.878546 1.768250 14 H 3.700889 4.135743 2.503811 1.768251 2.878640 15 C 3.615779 4.457638 4.664026 5.041872 4.729477 16 C 3.878211 4.070988 3.872951 4.729396 5.041905 17 C 3.675016 3.664917 4.788077 6.065866 6.065861 18 H 3.954110 5.185398 5.257803 5.133370 4.446733 19 H 4.457891 4.447770 3.618311 4.446598 5.133400 20 H 4.721998 4.590981 5.750919 7.130507 7.130513 21 H 3.053872 2.858007 4.480457 5.862302 5.862256 22 O 3.499302 4.293191 5.214131 5.878563 5.409445 23 O 3.956808 3.565355 3.933608 5.409392 5.878548 11 12 13 14 15 11 H 0.000000 12 H 2.491401 0.000000 13 H 2.503765 4.135795 0.000000 14 H 4.204908 4.761977 2.273790 0.000000 15 C 3.872804 4.070897 3.208626 3.654234 0.000000 16 C 4.663866 4.457499 3.654390 3.208442 1.345464 17 C 4.787913 3.664764 4.965166 4.965010 2.288851 18 H 3.618194 4.447723 2.789934 3.791430 1.067326 19 H 5.257651 5.185257 3.791561 2.789743 2.244993 20 H 5.750761 4.590835 5.953685 5.953520 3.014492 21 H 4.480295 2.857838 5.057380 5.057249 2.972094 22 O 3.933460 3.565264 4.128577 4.727595 1.403443 23 O 5.213960 4.293017 4.727740 4.128402 2.260444 16 17 18 19 20 16 C 0.000000 17 C 2.288850 0.000000 18 H 2.244993 3.259551 0.000000 19 H 1.067326 3.259551 2.899229 0.000000 20 H 3.014492 1.096775 3.923016 3.923016 0.000000 21 H 2.972094 1.098400 3.870935 3.870935 1.869224 22 O 2.260444 1.458444 2.064897 3.321119 2.082404 23 O 1.403442 1.458444 3.321119 2.064897 2.082404 21 22 23 21 H 0.000000 22 O 2.083545 0.000000 23 O 2.083545 2.333734 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388435 0.7712970 0.7488460 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 360.7269891779 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= 0.000361 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.561796886361E-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=1.11D-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=1.40D-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= 37 RMS=5.98D-08 Max=5.89D-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=2.32D-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 0.000110328 -0.000000013 0.000054578 2 6 0.000106923 -0.000000273 0.000051244 3 6 0.000095032 -0.000000225 0.000042802 4 6 0.000095384 0.000000205 0.000043060 5 6 0.000106777 0.000000290 0.000051162 6 6 0.000110164 0.000000031 0.000054452 7 1 0.000009760 -0.000000030 0.000004763 8 1 0.000009255 0.000000062 0.000004525 9 1 0.000007555 0.000000030 0.000002426 10 1 0.000007630 -0.000000059 0.000002528 11 1 0.000009223 -0.000000056 0.000004503 12 1 0.000009719 0.000000036 0.000004742 13 1 0.000007812 -0.000000104 0.000004266 14 1 0.000007713 0.000000155 0.000004297 15 6 -0.000162138 0.000000254 -0.000081698 16 6 -0.000162171 -0.000000276 -0.000081721 17 6 -0.000060033 -0.000000009 -0.000019605 18 1 -0.000018232 -0.000001508 -0.000006728 19 1 -0.000018239 0.000001511 -0.000006727 20 1 0.000002138 0.000000000 0.000003884 21 1 -0.000003457 -0.000000002 -0.000010770 22 8 -0.000135538 -0.000004787 -0.000062975 23 8 -0.000135608 0.000004768 -0.000063007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162171 RMS 0.000053359 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 = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014375048 at pt 385 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 11.60417 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001295 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 0.636947 -0.698547 1.451422 2 6 0 1.016183 -1.352782 0.274014 3 6 0 2.119681 -0.771214 -0.578438 4 6 0 2.119551 0.771575 -0.578247 5 6 0 1.015817 1.352734 0.274239 6 6 0 0.636790 0.698161 1.451578 7 1 0 0.187335 -1.252276 2.270401 8 1 0 0.872692 -2.429006 0.184436 9 1 0 3.090973 -1.137493 -0.183486 10 1 0 3.090751 1.137930 -0.183151 11 1 0 0.872232 2.428991 0.185016 12 1 0 0.187100 1.251628 2.270680 13 1 0 2.060235 1.156956 -1.613207 14 1 0 2.060331 -1.156335 -1.613500 15 6 0 -0.571981 0.706838 -0.948374 16 6 0 -0.571983 -0.706568 -0.948637 17 6 0 -2.365197 -0.000139 0.323730 18 1 0 -0.272511 1.407682 -1.706556 19 1 0 -0.272056 -1.407325 -1.706663 20 1 0 -3.410848 -0.000182 -0.008661 21 1 0 -2.199285 -0.000289 1.409004 22 8 0 -1.711436 1.163806 -0.248498 23 8 0 -1.711256 -1.163867 -0.248805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399334 0.000000 3 C 2.514779 1.510829 0.000000 4 C 2.911860 2.540996 1.542789 0.000000 5 C 2.395216 2.705516 2.541009 1.510863 0.000000 6 C 1.396708 2.395196 2.911870 2.514787 1.399376 7 H 1.086044 2.163944 3.475812 3.993022 3.384837 8 H 2.157618 1.089436 2.210256 3.518531 3.785513 9 H 2.981249 2.135512 1.110656 2.178081 3.273685 10 H 3.473562 3.273604 2.178086 1.110652 2.135579 11 H 3.382402 3.785558 3.518566 2.210295 1.089452 12 H 2.162575 3.384820 3.993023 3.475802 2.163971 13 H 3.854944 3.309144 2.189091 1.105974 2.166008 14 H 3.410182 2.165997 1.105981 2.189084 3.309077 15 C 3.032431 2.873766 3.092981 2.717632 2.105484 16 C 2.687351 2.105881 2.717771 3.092967 2.873544 17 C 3.282123 3.642231 4.639245 4.639188 3.641973 18 H 3.903350 3.633669 3.426780 2.720234 2.363547 19 H 3.361867 2.363390 2.719914 3.426472 3.633250 20 H 4.359381 4.637676 5.613011 5.612962 4.637432 21 H 2.921229 3.668335 4.816401 4.816356 3.668139 22 O 3.445721 3.747818 4.304721 3.865106 2.783317 23 O 2.936214 2.783514 3.865089 4.304596 3.747503 6 7 8 9 10 6 C 0.000000 7 H 2.162564 0.000000 8 H 3.382376 2.491116 0.000000 9 H 3.473625 3.803400 2.593096 0.000000 10 H 2.981218 4.490304 4.216390 2.275423 0.000000 11 H 2.157634 4.285982 4.857997 4.216446 2.593109 12 H 1.086037 2.503904 4.285967 4.490357 3.803341 13 H 3.410219 4.939085 4.183408 2.893271 1.762778 14 H 3.854909 4.313004 2.502550 1.762816 2.893322 15 C 2.687186 3.843852 3.633711 4.171791 3.766565 16 C 3.032395 3.352098 2.517485 3.766749 4.171781 17 C 3.282010 3.445692 4.050028 5.596484 5.596383 18 H 3.362150 4.806560 4.428038 4.484494 3.702034 19 H 3.903018 4.006509 2.435269 3.701735 4.484181 20 H 4.359284 4.439458 4.928000 6.602857 6.602768 21 H 2.921125 2.829387 4.103082 5.640576 5.640477 22 O 2.936197 3.973366 4.446735 5.325725 4.802702 23 O 3.445543 3.155766 2.909478 4.802746 5.325585 11 12 13 14 15 11 H 0.000000 12 H 2.491100 0.000000 13 H 2.502605 4.313024 0.000000 14 H 4.183396 4.939041 2.313290 0.000000 15 C 2.517168 3.351911 2.751939 3.292851 0.000000 16 C 3.633545 3.843792 3.292863 2.751983 1.413406 17 C 4.049797 3.445541 4.967398 4.967388 2.309478 18 H 2.435478 4.006744 2.348038 3.467707 1.075037 19 H 4.427771 4.806257 3.467542 2.347702 2.265974 20 H 4.927795 4.439331 5.817756 5.817731 3.072801 21 H 4.102897 2.829243 5.349438 5.349421 2.950488 22 O 2.909290 3.155695 4.010983 4.633844 1.413155 23 O 4.446486 3.973182 4.633784 4.010900 2.299322 16 17 18 19 20 16 C 0.000000 17 C 2.309454 0.000000 18 H 2.265872 3.237801 0.000000 19 H 1.074997 3.237886 2.815007 0.000000 20 H 3.072734 1.097210 3.835895 3.836049 0.000000 21 H 2.950494 1.097883 3.924482 3.924454 1.864848 22 O 2.299315 1.452452 2.062987 3.287670 2.073738 23 O 1.413092 1.452480 3.287536 2.062987 2.073752 21 22 23 21 H 0.000000 22 O 2.083369 0.000000 23 O 2.083367 2.327673 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9574778 1.0844094 0.9967893 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 382.2994886129 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= -0.012765 -0.000001 -0.007449 Rot= 0.999999 0.000001 0.001650 0.000000 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.736843381748E-02 A.U. after 18 cycles NFock= 17 Conv=0.37D-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=2.37D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.59D-06 Max=7.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.80D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.84D-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 -0.001385434 0.005126478 0.003368139 2 6 -0.010136594 0.002736283 -0.011340034 3 6 0.000696631 -0.000105484 0.000139773 4 6 0.000684452 0.000112241 0.000142198 5 6 -0.010139328 -0.002746007 -0.011338103 6 6 -0.001377943 -0.005118244 0.003354228 7 1 0.000798430 -0.000159959 0.000280830 8 1 -0.000009997 0.000073577 0.000064791 9 1 -0.000086317 -0.000052470 0.000172894 10 1 -0.000089676 0.000052715 0.000178090 11 1 -0.000010198 -0.000079329 0.000061950 12 1 0.000797816 0.000160043 0.000280949 13 1 0.000220702 -0.000032709 -0.000028524 14 1 0.000222541 0.000031971 -0.000024957 15 6 0.010700865 0.007327144 0.009110577 16 6 0.010708880 -0.007323040 0.009126842 17 6 0.000659619 -0.000001736 -0.000318448 18 1 -0.001135727 -0.000726661 -0.000887583 19 1 -0.001144564 0.000725807 -0.000905381 20 1 0.000063744 0.000000277 -0.000046743 21 1 0.000006585 -0.000000257 -0.000017281 22 8 -0.000016276 -0.000485143 -0.000687970 23 8 -0.000028210 0.000484504 -0.000686237 ------------------------------------------------------------------- Cartesian Forces: Max 0.011340034 RMS 0.003936734 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 = 0.000015974 at pt 44 Maximum DWI gradient std dev = 0.028426650 at pt 30 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 = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 0.25789 # 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 0.635391 -0.692668 1.455205 2 6 0 1.004233 -1.349484 0.260913 3 6 0 2.120552 -0.771341 -0.578255 4 6 0 2.120412 0.771706 -0.578064 5 6 0 1.003866 1.349428 0.261137 6 6 0 0.635240 0.692286 1.455353 7 1 0 0.198408 -1.254982 2.274947 8 1 0 0.872875 -2.428534 0.185530 9 1 0 3.089962 -1.138245 -0.181199 10 1 0 3.089711 1.138690 -0.180821 11 1 0 0.872409 2.428500 0.186086 12 1 0 0.198170 1.254340 2.275220 13 1 0 2.063333 1.156408 -1.613756 14 1 0 2.063440 -1.155795 -1.614039 15 6 0 -0.559534 0.715011 -0.937536 16 6 0 -0.559526 -0.714743 -0.937789 17 6 0 -2.364395 -0.000140 0.323349 18 1 0 -0.287776 1.399997 -1.721958 19 1 0 -0.287434 -1.399596 -1.722191 20 1 0 -3.410023 -0.000177 -0.009309 21 1 0 -2.199195 -0.000290 1.408765 22 8 0 -1.711498 1.163393 -0.249096 23 8 0 -1.711326 -1.163454 -0.249402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412015 0.000000 3 C 2.519296 1.511496 0.000000 4 C 2.912706 2.539523 1.543046 0.000000 5 C 2.394103 2.698912 2.539533 1.511520 0.000000 6 C 1.384954 2.394090 2.912717 2.519291 1.412046 7 H 1.085876 2.171317 3.474091 3.992647 3.389270 8 H 2.163725 1.089627 2.210510 3.518658 3.780988 9 H 2.983500 2.142510 1.109967 2.178403 3.276580 10 H 3.471907 3.276485 2.178403 1.109964 2.142542 11 H 3.377651 3.781023 3.518673 2.210521 1.089637 12 H 2.157412 3.389258 3.992650 3.474072 2.171341 13 H 3.857022 3.303871 2.189007 1.106306 2.162163 14 H 3.416734 2.162147 1.106307 2.189007 3.303805 15 C 3.022353 2.853732 3.085642 2.704541 2.069667 16 C 2.674834 2.070054 2.704679 3.085611 2.853492 17 C 3.280154 3.629364 4.639223 4.639157 3.629103 18 H 3.914825 3.627769 3.438431 2.739089 2.367184 19 H 3.383372 2.367196 2.738922 3.438212 3.627420 20 H 4.357720 4.623776 5.612990 5.612931 4.623526 21 H 2.918292 3.660580 4.816948 4.816894 3.660381 22 O 3.443471 3.734950 4.305363 3.865898 2.769142 23 O 2.938437 2.769349 3.865901 4.305238 3.734635 6 7 8 9 10 6 C 0.000000 7 H 2.157408 0.000000 8 H 3.377638 2.489536 0.000000 9 H 3.472003 3.795703 2.591295 0.000000 10 H 2.983417 4.485543 4.215882 2.276935 0.000000 11 H 2.163730 4.287850 4.857033 4.215935 2.591266 12 H 1.085871 2.509322 4.287842 4.485634 3.795593 13 H 3.416766 4.941129 4.184068 2.893375 1.762688 14 H 3.856984 4.314208 2.505146 1.762693 2.893442 15 C 2.674681 3.843878 3.632485 4.162382 3.750882 16 C 3.022304 3.344846 2.500140 3.751073 4.162348 17 C 3.280045 3.457069 4.049198 5.594628 5.594497 18 H 3.383507 4.822918 4.432073 4.497302 3.721667 19 H 3.914599 4.029152 2.458542 3.721528 4.497091 20 H 4.357624 4.451195 4.927281 6.601103 6.600984 21 H 2.918193 2.841307 4.102474 5.638981 5.638846 22 O 2.938412 3.983349 4.446327 5.325050 4.801758 23 O 3.443303 3.166671 2.909930 4.801839 5.324897 11 12 13 14 15 11 H 0.000000 12 H 2.489524 0.000000 13 H 2.505184 4.314227 0.000000 14 H 4.184038 4.941085 2.312203 0.000000 15 C 2.499806 3.344667 2.744364 3.292046 0.000000 16 C 3.632286 3.843803 3.292039 2.744411 1.429753 17 C 4.048954 3.456915 4.969381 4.969380 2.314907 18 H 2.458552 4.029242 2.366169 3.474469 1.076279 19 H 4.431825 4.822705 3.474337 2.365956 2.271845 20 H 4.927055 4.451061 5.819757 5.819744 3.081946 21 H 4.102281 2.841162 5.351890 5.351878 2.950470 22 O 2.909716 3.166587 4.013937 4.635931 1.414926 23 O 4.446062 3.983168 4.635868 4.013870 2.308416 16 17 18 19 20 16 C 0.000000 17 C 2.314882 0.000000 18 H 2.271760 3.233576 0.000000 19 H 1.076264 3.233647 2.799592 0.000000 20 H 3.081885 1.097269 3.826498 3.826604 0.000000 21 H 2.950470 1.097915 3.926290 3.926292 1.864681 22 O 2.308404 1.451819 2.062107 3.281292 2.072772 23 O 1.414872 1.451841 3.281188 2.062120 2.072783 21 22 23 21 H 0.000000 22 O 2.083389 0.000000 23 O 2.083383 2.326847 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9604732 1.0870336 0.9989822 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 382.4148264263 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= -0.000034 0.000000 -0.000186 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.112041792214E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.52D-06 Max=8.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=9.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.50D-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 -0.002615514 0.008980497 0.006247013 2 6 -0.021205156 0.005909066 -0.022600531 3 6 0.001433479 -0.000197027 0.000263243 4 6 0.001427388 0.000198998 0.000263282 5 6 -0.021209655 -0.005910365 -0.022605609 6 6 -0.002612937 -0.008979607 0.006242208 7 1 0.001690721 -0.000392231 0.000634239 8 1 0.000002712 0.000134708 0.000149181 9 1 -0.000188470 -0.000130811 0.000377500 10 1 -0.000189863 0.000131252 0.000379098 11 1 0.000003039 -0.000134933 0.000148856 12 1 0.001690488 0.000392881 0.000633910 13 1 0.000489190 -0.000088348 -0.000079713 14 1 0.000489399 0.000088226 -0.000079573 15 6 0.021907366 0.014014134 0.018826917 16 6 0.021911607 -0.014019588 0.018825335 17 6 0.001488520 -0.000000667 -0.000690058 18 1 -0.002276279 -0.001347927 -0.001984412 19 1 -0.002282429 0.001351673 -0.001988261 20 1 0.000130824 0.000000331 -0.000098156 21 1 0.000017606 -0.000000034 -0.000032377 22 8 -0.000046919 -0.000992184 -0.001415941 23 8 -0.000055117 0.000991955 -0.001416150 ------------------------------------------------------------------- Cartesian Forces: Max 0.022605609 RMS 0.007938793 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 = 0.000013096 at pt 13 Maximum DWI gradient std dev = 0.010878875 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 = 0.51574 # 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 0.633907 -0.687642 1.458751 2 6 0 0.991920 -1.346074 0.247891 3 6 0 2.121352 -0.771443 -0.578099 4 6 0 2.121208 0.771809 -0.577908 5 6 0 0.991551 1.346019 0.248112 6 6 0 0.633757 0.687260 1.458897 7 1 0 0.210148 -1.257918 2.279571 8 1 0 0.872920 -2.427837 0.186493 9 1 0 3.088586 -1.139220 -0.178500 10 1 0 3.088328 1.139667 -0.178114 11 1 0 0.872458 2.427802 0.187050 12 1 0 0.209908 1.257280 2.279842 13 1 0 2.066755 1.155770 -1.614333 14 1 0 2.066863 -1.155158 -1.614616 15 6 0 -0.546905 0.722973 -0.926608 16 6 0 -0.546895 -0.722707 -0.926861 17 6 0 -2.363500 -0.000141 0.322949 18 1 0 -0.302922 1.391406 -1.736271 19 1 0 -0.302610 -1.390991 -1.736531 20 1 0 -3.409102 -0.000175 -0.010006 21 1 0 -2.199065 -0.000290 1.408538 22 8 0 -1.711504 1.162954 -0.249705 23 8 0 -1.711335 -1.163015 -0.250011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424039 0.000000 3 C 2.523544 1.512639 0.000000 4 C 2.913768 2.538240 1.543253 0.000000 5 C 2.393602 2.692092 2.538252 1.512664 0.000000 6 C 1.374902 2.393588 2.913779 2.523536 1.424071 7 H 1.085602 2.178684 3.472123 3.992134 3.393803 8 H 2.168881 1.090020 2.210616 3.518561 3.776223 9 H 2.984955 2.149559 1.109271 2.178848 3.279629 10 H 3.470240 3.279530 2.178847 1.109268 2.149587 11 H 3.373444 3.776257 3.518574 2.210622 1.090031 12 H 2.153297 3.393791 3.992138 3.472101 2.178708 13 H 3.859413 3.298844 2.188816 1.106602 2.158926 14 H 3.423086 2.158908 1.106604 2.188817 3.298778 15 C 3.012323 2.833440 3.078040 2.691246 2.033469 16 C 2.662080 2.033858 2.691384 3.078006 2.833197 17 C 3.278285 3.616077 4.639040 4.638971 3.615814 18 H 3.925336 3.620402 3.449113 2.757193 2.369704 19 H 3.403174 2.369758 2.757062 3.448913 3.620066 20 H 4.356120 4.609441 5.612798 5.612736 4.609187 21 H 2.915597 3.652481 4.817406 4.817350 3.652282 22 O 3.441582 3.721737 4.305870 3.866574 2.754603 23 O 2.940410 2.754815 3.866583 4.305746 3.721421 6 7 8 9 10 6 C 0.000000 7 H 2.153293 0.000000 8 H 3.373432 2.487761 0.000000 9 H 3.470343 3.787031 2.589001 0.000000 10 H 2.984861 4.480240 4.215217 2.278888 0.000000 11 H 2.168885 4.289736 4.855640 4.215270 2.588961 12 H 1.085597 2.515198 4.289730 4.480339 3.786909 13 H 3.423117 4.943214 4.184550 2.893568 1.762554 14 H 3.859375 4.315396 2.507829 1.762556 2.893639 15 C 2.661929 3.844039 3.630771 4.152616 3.734808 16 C 3.012273 3.337779 2.482519 3.735003 4.152578 17 C 3.278177 3.469011 4.048055 5.592333 5.592196 18 H 3.403276 4.838300 4.434664 4.509218 3.740561 19 H 3.925132 4.050889 2.480916 3.740462 4.509030 20 H 4.356024 4.463524 4.926243 6.598921 6.598795 21 H 2.915500 2.853880 4.101643 5.636940 5.636797 22 O 2.940383 3.993821 4.445593 5.324090 4.800422 23 O 3.441416 3.178032 2.910101 4.800513 5.323935 11 12 13 14 15 11 H 0.000000 12 H 2.487745 0.000000 13 H 2.507866 4.315413 0.000000 14 H 4.184520 4.943171 2.310928 0.000000 15 C 2.482190 3.337599 2.737060 3.291278 0.000000 16 C 3.630574 3.843962 3.291270 2.737106 1.445680 17 C 4.047814 3.468856 4.971554 4.971553 2.320410 18 H 2.480886 4.050944 2.384483 3.480756 1.077908 19 H 4.434425 4.838105 3.480633 2.384299 2.276949 20 H 4.926019 4.463388 5.821948 5.821937 3.091161 21 H 4.101453 2.853734 5.354572 5.354560 2.950533 22 O 2.909889 3.177944 4.017150 4.638176 1.417064 23 O 4.445332 3.993640 4.638114 4.017087 2.317462 16 17 18 19 20 16 C 0.000000 17 C 2.320384 0.000000 18 H 2.276871 3.228432 0.000000 19 H 1.077888 3.228496 2.782397 0.000000 20 H 3.091101 1.097334 3.816392 3.816484 0.000000 21 H 2.950532 1.097972 3.927085 3.927091 1.864526 22 O 2.317450 1.451145 2.060624 3.273876 2.071754 23 O 1.417010 1.451165 3.273784 2.060636 2.071765 21 22 23 21 H 0.000000 22 O 2.083416 0.000000 23 O 2.083410 2.325969 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9634993 1.0897538 1.0012048 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 382.5412198336 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= -0.000017 0.000000 -0.000153 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.173303026758E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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=4.55D-04 Max=5.93D-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=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=7.95D-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=2.81D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.69D-08 Max=4.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.69D-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 -0.003411823 0.010451570 0.007911728 2 6 -0.030328742 0.008579371 -0.030995054 3 6 0.001778735 -0.000213407 0.000291194 4 6 0.001773534 0.000214960 0.000291260 5 6 -0.030333396 -0.008577628 -0.031001438 6 6 -0.003410156 -0.010451741 0.007906961 7 1 0.002461734 -0.000604615 0.000906767 8 1 -0.000031202 0.000206494 0.000163672 9 1 -0.000339473 -0.000228104 0.000610909 10 1 -0.000340621 0.000228423 0.000612029 11 1 -0.000030288 -0.000206556 0.000164008 12 1 0.002461437 0.000605367 0.000906392 13 1 0.000746651 -0.000141877 -0.000125504 14 1 0.000746685 0.000141972 -0.000125493 15 6 0.030734257 0.018563141 0.026401664 16 6 0.030737310 -0.018569240 0.026398784 17 6 0.002322602 -0.000000366 -0.001008682 18 1 -0.003030964 -0.001936834 -0.002575264 19 1 -0.003035780 0.001938871 -0.002579600 20 1 0.000198760 0.000000338 -0.000148223 21 1 0.000030061 -0.000000025 -0.000045031 22 8 0.000154395 -0.001449458 -0.001980238 23 8 0.000146286 0.001449341 -0.001980841 ------------------------------------------------------------------- Cartesian Forces: Max 0.031001438 RMS 0.010987306 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 = 0.000017666 at pt 28 Maximum DWI gradient std dev = 0.006641223 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 0.77360 # 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 0.632532 -0.683591 1.461892 2 6 0 0.979094 -1.342421 0.235024 3 6 0 2.122023 -0.771516 -0.577996 4 6 0 2.121877 0.771882 -0.577805 5 6 0 0.978723 1.342367 0.235243 6 6 0 0.632382 0.683208 1.462035 7 1 0 0.222601 -1.261104 2.284197 8 1 0 0.872573 -2.426822 0.187091 9 1 0 3.086660 -1.140477 -0.175179 10 1 0 3.086397 1.140925 -0.174789 11 1 0 0.872115 2.426788 0.187649 12 1 0 0.222359 1.260469 2.284466 13 1 0 2.070644 1.155046 -1.614968 14 1 0 2.070752 -1.154433 -1.615251 15 6 0 -0.534035 0.730489 -0.915494 16 6 0 -0.534024 -0.730226 -0.915749 17 6 0 -2.362474 -0.000141 0.322518 18 1 0 -0.317371 1.382000 -1.748962 19 1 0 -0.317080 -1.381577 -1.749241 20 1 0 -3.408055 -0.000174 -0.010773 21 1 0 -2.198896 -0.000290 1.408308 22 8 0 -1.711404 1.162485 -0.250326 23 8 0 -1.711238 -1.162546 -0.250632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435050 0.000000 3 C 2.527341 1.514339 0.000000 4 C 2.914946 2.537110 1.543399 0.000000 5 C 2.393537 2.684788 2.537123 1.514365 0.000000 6 C 1.366799 2.393521 2.914958 2.527332 1.435082 7 H 1.085243 2.185865 3.469820 3.991408 3.398234 8 H 2.172923 1.090674 2.210548 3.518172 3.770991 9 H 2.985212 2.156591 1.108566 2.179457 3.282737 10 H 3.468290 3.282634 2.179455 1.108563 2.156617 11 H 3.369799 3.771024 3.518185 2.210551 1.090687 12 H 2.150404 3.398220 3.991413 3.469795 2.185889 13 H 3.862100 3.294131 2.188514 1.106864 2.156539 14 H 3.429136 2.156519 1.106866 2.188515 3.294065 15 C 3.002077 2.812509 3.069946 2.677614 1.996754 16 C 2.648812 1.997144 2.677754 3.069910 2.812264 17 C 3.276482 3.602144 4.638605 4.638535 3.601879 18 H 3.934280 3.611024 3.458242 2.773767 2.370337 19 H 3.420573 2.370423 2.773664 3.458057 3.610699 20 H 4.354555 4.594466 5.612350 5.612286 4.594210 21 H 2.913204 3.643835 4.817731 4.817674 3.643634 22 O 3.440018 3.707951 4.306146 3.867022 2.739510 23 O 2.942006 2.739727 3.867035 4.306023 3.707635 6 7 8 9 10 6 C 0.000000 7 H 2.150400 0.000000 8 H 3.369787 2.485803 0.000000 9 H 3.468397 3.777025 2.586137 0.000000 10 H 2.985111 4.474113 4.214356 2.281403 0.000000 11 H 2.172924 4.291611 4.853610 4.214407 2.586087 12 H 1.085238 2.521573 4.291606 4.474217 3.776895 13 H 3.429166 4.945355 4.184802 2.893909 1.762404 14 H 3.862062 4.316565 2.510586 1.762404 2.893982 15 C 2.648662 3.844082 3.628064 4.142223 3.718149 16 C 3.002025 3.330761 2.464388 3.718347 4.142183 17 C 3.276374 3.481497 4.046313 5.589376 5.589234 18 H 3.420649 4.852210 4.435245 4.519636 3.757895 19 H 3.934096 4.071166 2.501438 3.757825 4.519466 20 H 4.354459 4.476438 4.924587 6.596109 6.595977 21 H 2.913107 2.867138 4.100409 5.634231 5.634083 22 O 2.941975 4.004743 4.444255 5.322659 4.798444 23 O 3.439854 3.189797 2.909652 4.798542 5.322503 11 12 13 14 15 11 H 0.000000 12 H 2.485784 0.000000 13 H 2.510623 4.316580 0.000000 14 H 4.184772 4.945311 2.309479 0.000000 15 C 2.464065 3.330580 2.730177 3.290518 0.000000 16 C 3.627871 3.844003 3.290510 2.730222 1.460715 17 C 4.046076 3.481342 4.974016 4.974016 2.325872 18 H 2.501384 4.071194 2.402515 3.486331 1.079851 19 H 4.435016 4.852030 3.486217 2.402351 2.281014 20 H 4.924365 4.476300 5.824442 5.824431 3.100384 21 H 4.100222 2.866992 5.357609 5.357598 2.950569 22 O 2.909442 3.189704 4.020720 4.640672 1.419601 23 O 4.443999 4.004564 4.640612 4.020659 2.326248 16 17 18 19 20 16 C 0.000000 17 C 2.325846 0.000000 18 H 2.280939 3.222388 0.000000 19 H 1.079829 3.222450 2.763577 0.000000 20 H 3.100325 1.097417 3.805789 3.805873 0.000000 21 H 2.950568 1.098043 3.926731 3.926742 1.864365 22 O 2.326235 1.450428 2.058500 3.265446 2.070697 23 O 1.419547 1.450447 3.265360 2.058514 2.070708 21 22 23 21 H 0.000000 22 O 2.083450 0.000000 23 O 2.083443 2.325032 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668125 1.0926715 1.0035318 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 382.6909492929 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= 0.000006 0.000000 -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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.250489211043E-01 A.U. after 15 cycles NFock= 14 Conv=0.20D-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=4.00D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.12D-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=1.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.33D-08 Max=3.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.06D-09 Max=5.30D-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 -0.003729043 0.009908284 0.008212971 2 6 -0.037039537 0.010715292 -0.036077725 3 6 0.001672107 -0.000165966 0.000202671 4 6 0.001667210 0.000167451 0.000202778 5 6 -0.037042112 -0.010711442 -0.036083040 6 6 -0.003728234 -0.009908527 0.008207760 7 1 0.003054497 -0.000770475 0.001065150 8 1 -0.000139883 0.000308676 0.000090956 9 1 -0.000536492 -0.000332103 0.000873550 10 1 -0.000537567 0.000332285 0.000874452 11 1 -0.000138601 -0.000308637 0.000091621 12 1 0.003054082 0.000771312 0.001064743 13 1 0.000989031 -0.000180207 -0.000156497 14 1 0.000989022 0.000180434 -0.000156543 15 6 0.036737575 0.020580948 0.031582686 16 6 0.036742133 -0.020589115 0.031579981 17 6 0.003111477 -0.000000260 -0.001270522 18 1 -0.003341125 -0.002413280 -0.002664532 19 1 -0.003345610 0.002415016 -0.002668500 20 1 0.000264078 0.000000345 -0.000191228 21 1 0.000044579 -0.000000012 -0.000055214 22 8 0.000630373 -0.001819179 -0.002362386 23 8 0.000622039 0.001819161 -0.002363133 ------------------------------------------------------------------- Cartesian Forces: Max 0.037042112 RMS 0.012959650 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 = 0.000015456 at pt 45 Maximum DWI gradient std dev = 0.004609846 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.03144 # 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 0.631268 -0.680413 1.464595 2 6 0 0.965779 -1.338526 0.222340 3 6 0 2.122520 -0.771558 -0.577949 4 6 0 2.122373 0.771925 -0.577758 5 6 0 0.965408 1.338473 0.222558 6 6 0 0.631118 0.680030 1.464736 7 1 0 0.235730 -1.264506 2.288732 8 1 0 0.871697 -2.425454 0.187194 9 1 0 3.084095 -1.142006 -0.171132 10 1 0 3.083828 1.142454 -0.170739 11 1 0 0.871245 2.425420 0.187756 12 1 0 0.235487 1.263874 2.289000 13 1 0 2.075044 1.154286 -1.615632 14 1 0 2.075152 -1.153672 -1.615915 15 6 0 -0.520974 0.737500 -0.904208 16 6 0 -0.520961 -0.737240 -0.904464 17 6 0 -2.361304 -0.000141 0.322054 18 1 0 -0.330738 1.371927 -1.759779 19 1 0 -0.330464 -1.371497 -1.760074 20 1 0 -3.406870 -0.000172 -0.011614 21 1 0 -2.198685 -0.000290 1.408069 22 8 0 -1.711165 1.161986 -0.250955 23 8 0 -1.711002 -1.162048 -0.251261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445063 0.000000 3 C 2.530637 1.516563 0.000000 4 C 2.916141 2.536113 1.543483 0.000000 5 C 2.393785 2.676999 2.536129 1.516591 0.000000 6 C 1.360443 2.393766 2.916154 2.530626 1.445097 7 H 1.084812 2.192813 3.467108 3.990393 3.402500 8 H 2.175943 1.091559 2.210288 3.517467 3.765260 9 H 2.984130 2.163493 1.107862 2.180226 3.285818 10 H 3.465864 3.285712 2.180224 1.107859 2.163518 11 H 3.366616 3.765292 3.517480 2.210289 1.091573 12 H 2.148613 3.402484 3.990398 3.467081 2.192837 13 H 3.865023 3.289791 2.188131 1.107079 2.155031 14 H 3.434868 2.155009 1.107081 2.188132 3.289727 15 C 2.991549 2.790954 3.061333 2.663651 1.959617 16 C 2.635014 1.960007 2.663790 3.061295 2.790708 17 C 3.274700 3.587576 4.637862 4.637791 3.587311 18 H 3.941338 3.599487 3.465505 2.788356 2.368707 19 H 3.435261 2.368818 2.788275 3.465334 3.599174 20 H 4.352986 4.578863 5.611588 5.611522 4.578605 21 H 2.911081 3.634647 4.817876 4.817817 3.634447 22 O 3.438683 3.693589 4.306119 3.867164 2.723858 23 O 2.943189 2.724077 3.867181 4.305997 3.693274 6 7 8 9 10 6 C 0.000000 7 H 2.148609 0.000000 8 H 3.366605 2.483691 0.000000 9 H 3.465974 3.765518 2.582701 0.000000 10 H 2.984024 4.467003 4.213266 2.284460 0.000000 11 H 2.175942 4.293429 4.850875 4.213316 2.582643 12 H 1.084808 2.528380 4.293425 4.467111 3.765383 13 H 3.434896 4.947493 4.184826 2.894429 1.762243 14 H 3.864985 4.317642 2.513352 1.762242 2.894504 15 C 2.634866 3.843891 3.624220 4.131157 3.700886 16 C 2.991496 3.323716 2.445665 3.701086 4.131114 17 C 3.274591 3.494428 4.043838 5.585648 5.585502 18 H 3.435315 4.864372 4.433583 4.528216 3.773190 19 H 3.941169 4.089604 2.519498 3.773144 4.528060 20 H 4.352888 4.489841 4.922160 6.592561 6.592426 21 H 2.910984 2.881004 4.098683 5.630733 5.630581 22 O 2.943156 4.016002 4.442171 5.320646 4.795704 23 O 3.438521 3.201848 2.908397 4.795808 5.320489 11 12 13 14 15 11 H 0.000000 12 H 2.483668 0.000000 13 H 2.513389 4.317654 0.000000 14 H 4.184797 4.947450 2.307958 0.000000 15 C 2.445350 3.323535 2.723810 3.289822 0.000000 16 C 3.624031 3.843811 3.289813 2.723854 1.474740 17 C 4.043607 3.494271 4.976797 4.976797 2.331233 18 H 2.519425 4.089609 2.419903 3.491082 1.081984 19 H 4.433366 4.864205 3.490976 2.419756 2.284003 20 H 4.921942 4.489700 5.827266 5.827256 3.109547 21 H 4.098500 2.880858 5.361023 5.361012 2.950538 22 O 2.908191 3.201750 4.024647 4.643446 1.422493 23 O 4.441920 4.015824 4.643388 4.024588 2.334692 16 17 18 19 20 16 C 0.000000 17 C 2.331207 0.000000 18 H 2.283930 3.215556 0.000000 19 H 1.081962 3.215617 2.743425 0.000000 20 H 3.109489 1.097517 3.794909 3.794986 0.000000 21 H 2.950536 1.098123 3.925235 3.925251 1.864193 22 O 2.334678 1.449676 2.055774 3.256120 2.069617 23 O 1.422439 1.449694 3.256038 2.055789 2.069627 21 22 23 21 H 0.000000 22 O 2.083488 0.000000 23 O 2.083481 2.324034 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9704957 1.0958176 1.0059903 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 382.8687187025 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 0.000000 -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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.337431548377E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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=1.02D-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=3.54D-04 Max=4.45D-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=3.71D-06 Max=5.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=9.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.28D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=3.43D-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 -0.003722749 0.008407439 0.007610636 2 6 -0.041699135 0.012348067 -0.038686444 3 6 0.001219846 -0.000086787 0.000053799 4 6 0.001215139 0.000088274 0.000053942 5 6 -0.041697989 -0.012342256 -0.038689322 6 6 -0.003722819 -0.008407382 0.007605233 7 1 0.003491933 -0.000890100 0.001127382 8 1 -0.000303095 0.000422616 -0.000042604 9 1 -0.000757650 -0.000428421 0.001147205 10 1 -0.000758670 0.000428460 0.001147943 11 1 -0.000301584 -0.000422495 -0.000041760 12 1 0.003491386 0.000891009 0.001126947 13 1 0.001208367 -0.000198139 -0.000171333 14 1 0.001208384 0.000198475 -0.000171435 15 6 0.040439837 0.020806566 0.034873775 16 6 0.040447240 -0.020817060 0.034872718 17 6 0.003835454 -0.000000244 -0.001479115 18 1 -0.003303532 -0.002752700 -0.002425375 19 1 -0.003307838 0.002754322 -0.002428907 20 1 0.000324681 0.000000335 -0.000227028 21 1 0.000061107 0.000000003 -0.000063522 22 8 0.001320174 -0.002105866 -0.002596026 23 8 0.001311517 0.002105884 -0.002596709 ------------------------------------------------------------------- Cartesian Forces: Max 0.041699135 RMS 0.014122413 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 = 0.000011429 at pt 45 Maximum DWI gradient std dev = 0.003373661 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 = 1.28929 # 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 0.630114 -0.677966 1.466857 2 6 0 0.952025 -1.334410 0.209855 3 6 0 2.122804 -0.771571 -0.577955 4 6 0 2.122655 0.771938 -0.577764 5 6 0 0.951655 1.334360 0.210072 6 6 0 0.629963 0.677584 1.466997 7 1 0 0.249514 -1.268084 2.293095 8 1 0 0.870191 -2.423730 0.186723 9 1 0 3.080829 -1.143781 -0.166289 10 1 0 3.080558 1.144230 -0.165893 11 1 0 0.869744 2.423696 0.187288 12 1 0 0.249268 1.267456 2.293361 13 1 0 2.079967 1.153542 -1.616289 14 1 0 2.080076 -1.152926 -1.616572 15 6 0 -0.507783 0.743986 -0.892771 16 6 0 -0.507767 -0.743730 -0.893027 17 6 0 -2.359984 -0.000141 0.321559 18 1 0 -0.342725 1.361357 -1.768632 19 1 0 -0.342467 -1.360922 -1.768939 20 1 0 -3.405535 -0.000171 -0.012530 21 1 0 -2.198419 -0.000290 1.407817 22 8 0 -1.710757 1.161457 -0.251588 23 8 0 -1.710596 -1.161519 -0.251895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454167 0.000000 3 C 2.533406 1.519262 0.000000 4 C 2.917255 2.535236 1.543509 0.000000 5 C 2.394234 2.668771 2.535256 1.519291 0.000000 6 C 1.355550 2.394212 2.917268 2.533393 1.454201 7 H 1.084327 2.199502 3.463910 3.989007 3.406568 8 H 2.178089 1.092633 2.209842 3.516447 3.759045 9 H 2.981636 2.170168 1.107168 2.181144 3.288801 10 H 3.462795 3.288693 2.181142 1.107166 2.170191 11 H 3.363782 3.759075 3.516459 2.209840 1.092649 12 H 2.147748 3.406549 3.989013 3.463881 2.199526 13 H 3.868111 3.285873 2.187699 1.107239 2.154386 14 H 3.440279 2.154361 1.107241 2.187701 3.285811 15 C 2.980705 2.768855 3.052214 2.649381 1.922177 16 C 2.620716 1.922562 2.649519 3.052174 2.768609 17 C 3.272894 3.572416 4.636768 4.636695 3.572152 18 H 3.946346 3.585798 3.470724 2.800658 2.364618 19 H 3.447132 2.364749 2.800596 3.470565 3.585496 20 H 4.351373 4.562672 5.610463 5.610395 4.562414 21 H 2.909180 3.624953 4.817793 4.817733 3.624755 22 O 3.437472 3.678681 4.305730 3.866933 2.707668 23 O 2.943952 2.707887 3.866953 4.305608 3.678369 6 7 8 9 10 6 C 0.000000 7 H 2.147744 0.000000 8 H 3.363771 2.481443 0.000000 9 H 3.462909 3.752381 2.578722 0.000000 10 H 2.981527 4.458777 4.211935 2.288011 0.000000 11 H 2.178086 4.295154 4.847426 4.211984 2.578656 12 H 1.084322 2.535541 4.295151 4.458888 3.752242 13 H 3.440305 4.949557 4.184648 2.895154 1.762077 14 H 3.868074 4.318532 2.516076 1.762076 2.895230 15 C 2.620570 3.843393 3.619191 4.119415 3.683034 16 C 2.980651 3.316593 2.426319 3.683234 4.119368 17 C 3.272785 3.507722 4.040543 5.581071 5.580922 18 H 3.447167 4.874662 4.429611 4.534749 3.786130 19 H 3.946190 4.105993 2.534702 3.786106 4.534605 20 H 4.351275 4.503653 4.918858 6.588201 6.588063 21 H 2.909082 2.895409 4.096400 5.626352 5.626196 22 O 2.943916 4.027499 4.439254 5.317960 4.792113 23 O 3.437311 3.214088 2.906204 4.792222 5.317803 11 12 13 14 15 11 H 0.000000 12 H 2.481415 0.000000 13 H 2.516113 4.318541 0.000000 14 H 4.184619 4.949514 2.306467 0.000000 15 C 2.426013 3.316412 2.718026 3.289252 0.000000 16 C 3.619006 3.843311 3.289243 2.718068 1.487716 17 C 4.040316 3.507563 4.979900 4.979899 2.336444 18 H 2.534614 4.105978 2.436357 3.494954 1.084215 19 H 4.429403 4.874506 3.494856 2.436225 2.285965 20 H 4.918645 4.503509 5.830423 5.830413 3.118583 21 H 4.096220 2.895262 5.364805 5.364794 2.950407 22 O 2.906002 3.213986 4.028904 4.646501 1.425673 23 O 4.439009 4.027321 4.646444 4.028847 2.342739 16 17 18 19 20 16 C 0.000000 17 C 2.336418 0.000000 18 H 2.285895 3.208100 0.000000 19 H 1.084192 3.208158 2.722279 0.000000 20 H 3.118527 1.097630 3.783973 3.784045 0.000000 21 H 2.950404 1.098207 3.922691 3.922710 1.864005 22 O 2.342727 1.448897 2.052533 3.246070 2.068526 23 O 1.425620 1.448914 3.245992 2.052550 2.068536 21 22 23 21 H 0.000000 22 O 2.083530 0.000000 23 O 2.083523 2.322976 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745927 1.0992098 1.0085984 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 383.0773953282 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= 0.000064 0.000000 -0.000024 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.429741385119E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.05D-08 Max=8.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.42D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.53D-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 -0.003533684 0.006707502 0.006541455 2 6 -0.044690354 0.013489412 -0.039616656 3 6 0.000533810 0.000000705 -0.000102590 4 6 0.000529365 0.000000806 -0.000102399 5 6 -0.044684262 -0.013481571 -0.039616100 6 6 -0.003534513 -0.006706980 0.006536163 7 1 0.003807286 -0.000969006 0.001117807 8 1 -0.000495225 0.000529839 -0.000206711 9 1 -0.000984152 -0.000507683 0.001414319 10 1 -0.000985094 0.000507570 0.001414891 11 1 -0.000493566 -0.000529624 -0.000205767 12 1 0.003806609 0.000969974 0.001117363 13 1 0.001397080 -0.000195121 -0.000169608 14 1 0.001397177 0.000195552 -0.000169768 15 6 0.042369524 0.019969912 0.036739646 16 6 0.042380493 -0.019982884 0.036741247 17 6 0.004484878 -0.000000258 -0.001638110 18 1 -0.003030042 -0.002959061 -0.002015243 19 1 -0.003034132 0.002960591 -0.002018236 20 1 0.000380196 0.000000319 -0.000256774 21 1 0.000079638 0.000000024 -0.000070248 22 8 0.002153877 -0.002321852 -0.002717069 23 8 0.002145090 0.002321832 -0.002717613 ------------------------------------------------------------------- Cartesian Forces: Max 0.044690354 RMS 0.014711504 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 = 0.000008361 at pt 45 Maximum DWI gradient std dev = 0.002542433 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.54714 # 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 0.629063 -0.676099 1.468695 2 6 0 0.937889 -1.330110 0.197573 3 6 0 2.122844 -0.771557 -0.578007 4 6 0 2.122694 0.771924 -0.577815 5 6 0 0.937522 1.330063 0.197791 6 6 0 0.628912 0.675717 1.468833 7 1 0 0.263951 -1.271806 2.297218 8 1 0 0.867990 -2.421671 0.185641 9 1 0 3.076819 -1.145770 -0.160604 10 1 0 3.076545 1.146218 -0.160207 11 1 0 0.867550 2.421639 0.186210 12 1 0 0.263702 1.271181 2.297483 13 1 0 2.085409 1.152861 -1.616899 14 1 0 2.085518 -1.152243 -1.617184 15 6 0 -0.494530 0.749958 -0.881211 16 6 0 -0.494510 -0.749706 -0.881465 17 6 0 -2.358505 -0.000141 0.321033 18 1 0 -0.353141 1.350456 -1.775561 19 1 0 -0.352898 -1.350015 -1.775879 20 1 0 -3.404036 -0.000170 -0.013525 21 1 0 -2.198087 -0.000290 1.407549 22 8 0 -1.710154 1.160899 -0.252225 23 8 0 -1.709995 -1.160960 -0.252532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462483 0.000000 3 C 2.535642 1.522375 0.000000 4 C 2.918203 2.534470 1.543481 0.000000 5 C 2.394792 2.660173 2.534493 1.522405 0.000000 6 C 1.351817 2.394768 2.918217 2.535628 1.462517 7 H 1.083800 2.205924 3.460152 3.987176 3.410427 8 H 2.179526 1.093862 2.209229 3.515139 3.752398 9 H 2.977703 2.176532 1.106494 2.182194 3.291624 10 H 3.458949 3.291513 2.182192 1.106491 2.176552 11 H 3.361194 3.752426 3.515151 2.209226 1.093878 12 H 2.147622 3.410406 3.987182 3.460122 2.205947 13 H 3.871296 3.282417 2.187255 1.107339 2.154564 14 H 3.445377 2.154537 1.107341 2.187256 3.282358 15 C 2.969538 2.746322 3.042628 2.634843 1.884553 16 C 2.605972 1.884930 2.634978 3.042585 2.746079 17 C 3.271026 3.556722 4.635282 4.635208 3.556462 18 H 3.949284 3.570077 3.473842 2.810526 2.358038 19 H 3.456251 2.358185 2.810482 3.473692 3.569786 20 H 4.349683 4.545945 5.608928 5.608859 4.545689 21 H 2.907445 3.614804 4.817440 4.817378 3.614608 22 O 3.436286 3.663274 4.304927 3.866269 2.690970 23 O 2.944300 2.691188 3.866293 4.304806 3.662967 6 7 8 9 10 6 C 0.000000 7 H 2.147618 0.000000 8 H 3.361184 2.479075 0.000000 9 H 3.459065 3.737513 2.574244 0.000000 10 H 2.977591 4.449321 4.210363 2.291988 0.000000 11 H 2.179521 4.296768 4.843310 4.210410 2.574171 12 H 1.083796 2.542987 4.296766 4.449434 3.737370 13 H 3.445402 4.951468 4.184321 2.896100 1.761916 14 H 3.871259 4.319137 2.518729 1.761914 2.896177 15 C 2.605829 3.842555 3.613013 4.107017 3.664621 16 C 2.969480 3.309362 2.406365 3.664819 4.106967 17 C 3.270916 3.521322 4.036386 5.575588 5.575436 18 H 3.456269 4.883091 4.423394 4.539147 3.796555 19 H 3.949139 4.120283 2.546876 3.796549 4.539014 20 H 4.349584 4.517822 4.914625 6.582971 6.582829 21 H 2.907347 2.910308 4.093529 5.621019 5.620861 22 O 2.944261 4.039158 4.435466 5.314530 4.787606 23 O 3.436127 3.226449 2.902998 4.787720 5.314372 11 12 13 14 15 11 H 0.000000 12 H 2.479044 0.000000 13 H 2.518766 4.319143 0.000000 14 H 4.184293 4.951425 2.305104 0.000000 15 C 2.406069 3.309182 2.712869 3.288871 0.000000 16 C 3.612834 3.842471 3.288861 2.712907 1.499664 17 C 4.036165 3.521162 4.983309 4.983308 2.341461 18 H 2.546776 4.120250 2.451682 3.497949 1.086485 19 H 4.423195 4.882943 3.497857 2.451565 2.287001 20 H 4.914417 4.517675 5.833892 5.833883 3.127426 21 H 4.093353 2.910159 5.368927 5.368918 2.950152 22 O 2.902801 3.226342 4.033448 4.649825 1.429069 23 O 4.435228 4.038980 4.649769 4.033394 2.350361 16 17 18 19 20 16 C 0.000000 17 C 2.341436 0.000000 18 H 2.286935 3.200203 0.000000 19 H 1.086462 3.200259 2.700470 0.000000 20 H 3.127373 1.097754 3.773184 3.773250 0.000000 21 H 2.950150 1.098294 3.919250 3.919272 1.863803 22 O 2.350350 1.448100 2.048894 3.235483 2.067436 23 O 1.429017 1.448117 3.235410 2.048912 2.067446 21 22 23 21 H 0.000000 22 O 2.083575 0.000000 23 O 2.083568 2.321858 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9791137 1.1028564 1.0113669 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 383.3182833526 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 0.000000 0.000019 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.524291589587E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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=6.50D-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=3.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.92D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-09 Max=1.33D-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 -0.003245567 0.005163927 0.005279454 2 6 -0.046275141 0.014150279 -0.039361977 3 6 -0.000297910 0.000083153 -0.000234068 4 6 -0.000301922 -0.000081608 -0.000233809 5 6 -0.046263186 -0.014140245 -0.039357223 6 6 -0.003246941 -0.005162874 0.005274567 7 1 0.004025808 -0.001013128 0.001056390 8 1 -0.000695723 0.000617872 -0.000377262 9 1 -0.001202833 -0.000565095 0.001661814 10 1 -0.001203655 0.000564823 0.001662193 11 1 -0.000693962 -0.000617539 -0.000376254 12 1 0.004025007 0.001014137 0.001055967 13 1 0.001550161 -0.000173450 -0.000152030 14 1 0.001550382 0.000173964 -0.000152248 15 6 0.042885477 0.018536809 0.037475449 16 6 0.042900452 -0.018552305 0.037480400 17 6 0.005056416 -0.000000298 -0.001752002 18 1 -0.002613271 -0.003048465 -0.001542496 19 1 -0.002617040 0.003049856 -0.001544860 20 1 0.000430650 0.000000292 -0.000281599 21 1 0.000100090 0.000000049 -0.000075685 22 8 0.003070712 -0.002475345 -0.002752193 23 8 0.003061993 0.002475193 -0.002752527 ------------------------------------------------------------------- Cartesian Forces: Max 0.046275141 RMS 0.014867554 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 = 0.000006537 at pt 45 Maximum DWI gradient std dev = 0.002016710 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.80499 # 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 0.628110 -0.674676 1.470132 2 6 0 0.923428 -1.325669 0.185496 3 6 0 2.122611 -0.771519 -0.578093 4 6 0 2.122460 0.771887 -0.577901 5 6 0 0.923065 1.325624 0.185716 6 6 0 0.627959 0.674295 1.470269 7 1 0 0.279070 -1.275644 2.301053 8 1 0 0.865054 -2.419322 0.183944 9 1 0 3.072027 -1.147933 -0.154041 10 1 0 3.071750 1.148380 -0.153643 11 1 0 0.864621 2.419291 0.184517 12 1 0 0.278818 1.275023 2.301316 13 1 0 2.091358 1.152289 -1.617424 14 1 0 2.091468 -1.151670 -1.617709 15 6 0 -0.481279 0.755439 -0.869556 16 6 0 -0.481254 -0.755193 -0.869808 17 6 0 -2.356858 -0.000141 0.320477 18 1 0 -0.361891 1.339356 -1.780700 19 1 0 -0.361660 -1.338910 -1.781026 20 1 0 -3.402357 -0.000169 -0.014605 21 1 0 -2.197676 -0.000289 1.407263 22 8 0 -1.709332 1.160310 -0.252862 23 8 0 -1.709174 -1.160371 -0.253169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470134 0.000000 3 C 2.537349 1.525841 0.000000 4 C 2.918916 2.533810 1.543405 0.000000 5 C 2.395397 2.651293 2.533836 1.525872 0.000000 6 C 1.348971 2.395370 2.918930 2.537333 1.470169 7 H 1.083245 2.212077 3.455759 3.984827 3.414086 8 H 2.180416 1.095211 2.208485 3.513587 3.745396 9 H 2.972312 2.182510 1.105847 2.183356 3.294231 10 H 3.454208 3.294118 2.183353 1.105845 2.182527 11 H 3.358777 3.745422 3.513599 2.208480 1.095228 12 H 2.148069 3.414062 3.984834 3.455728 2.212099 13 H 3.874519 3.279459 2.186829 1.107375 2.155520 14 H 3.450175 2.155491 1.107378 2.186831 3.279404 15 C 2.958059 2.723481 3.032622 2.620075 1.846860 16 C 2.590847 1.847225 2.620206 3.032575 2.723241 17 C 3.269057 3.540553 4.633367 4.633292 3.540298 18 H 3.950233 3.552510 3.474882 2.817933 2.349062 19 H 3.462786 2.349220 2.817905 3.474742 3.552230 20 H 4.347881 4.528731 5.606940 5.606869 4.528481 21 H 2.905824 3.604252 4.816774 4.816711 3.604060 22 O 3.435043 3.647420 4.303664 3.865120 2.673798 23 O 2.944242 2.674013 3.865147 4.303544 3.647119 6 7 8 9 10 6 C 0.000000 7 H 2.148066 0.000000 8 H 3.358767 2.476597 0.000000 9 H 3.454326 3.720807 2.569318 0.000000 10 H 2.972198 4.438523 4.208559 2.296312 0.000000 11 H 2.180409 4.298272 4.838613 4.208604 2.569239 12 H 1.083242 2.550667 4.298270 4.438638 3.720662 13 H 3.450198 4.953152 4.183916 2.897278 1.761771 14 H 3.874483 4.319358 2.521307 1.761769 2.897355 15 C 2.590709 3.841379 3.605771 4.093992 3.645675 16 C 2.957997 3.302018 2.385846 3.645870 4.093936 17 C 3.268947 3.535209 4.031351 5.569145 5.568991 18 H 3.462789 4.889761 4.415074 4.541411 3.804428 19 H 3.950097 4.132543 2.556017 3.804439 4.541287 20 H 4.347781 4.532330 4.909432 6.576811 6.576667 21 H 2.905726 2.925690 4.090054 5.614670 5.614509 22 O 2.944201 4.050938 4.430804 5.310286 4.782126 23 O 3.434884 3.238897 2.898737 4.782244 5.310129 11 12 13 14 15 11 H 0.000000 12 H 2.476561 0.000000 13 H 2.521342 4.319362 0.000000 14 H 4.183890 4.953110 2.303959 0.000000 15 C 2.385564 3.301840 2.708368 3.288743 0.000000 16 C 3.605597 3.841291 3.288731 2.708403 1.510632 17 C 4.031136 3.535047 4.987001 4.987002 2.346247 18 H 2.555908 4.132494 2.465782 3.500106 1.088759 19 H 4.414884 4.889620 3.500020 2.465679 2.287223 20 H 4.909230 4.532181 5.837644 5.837638 3.136013 21 H 4.089882 2.925539 5.373358 5.373350 2.949753 22 O 2.898545 3.238785 4.038234 4.653401 1.432600 23 O 4.430572 4.050760 4.653346 4.038184 2.357539 16 17 18 19 20 16 C 0.000000 17 C 2.346225 0.000000 18 H 2.287161 3.192035 0.000000 19 H 1.088737 3.192089 2.678266 0.000000 20 H 3.135965 1.097884 3.762692 3.762753 0.000000 21 H 2.949751 1.098382 3.915081 3.915105 1.863589 22 O 2.357530 1.447292 2.044980 3.224532 2.066353 23 O 1.432550 1.447307 3.224463 2.044998 2.066362 21 22 23 21 H 0.000000 22 O 2.083623 0.000000 23 O 2.083616 2.320681 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9840448 1.1067620 1.0143035 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 383.5917438934 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 0.000000 0.000059 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.618654276137E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-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=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-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=7.81D-09 Max=5.56D-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 -0.002900360 0.003888459 0.003978195 2 6 -0.046603716 0.014337520 -0.038183202 3 6 -0.001208298 0.000153571 -0.000322863 4 6 -0.001211648 -0.000151982 -0.000322508 5 6 -0.046585252 -0.014325131 -0.038173685 6 6 -0.002902023 -0.003886854 0.003974015 7 1 0.004163260 -0.001027529 0.000958399 8 1 -0.000888892 0.000678684 -0.000536825 9 1 -0.001404221 -0.000598554 0.001880045 10 1 -0.001404867 0.000598115 0.001880197 11 1 -0.000887051 -0.000678204 -0.000535767 12 1 0.004162347 0.001028553 0.000958031 13 1 0.001664308 -0.000136535 -0.000120024 14 1 0.001664686 0.000137120 -0.000120296 15 6 0.042199789 0.016764258 0.037238525 16 6 0.042218984 -0.016782238 0.037247314 17 6 0.005548799 -0.000000360 -0.001825200 18 1 -0.002124038 -0.003040002 -0.001076079 19 1 -0.002127366 0.003041171 -0.001077751 20 1 0.000475969 0.000000254 -0.000302229 21 1 0.000122248 0.000000076 -0.000080036 22 8 0.004017881 -0.002569610 -0.002719092 23 8 0.004009460 0.002569216 -0.002719163 ------------------------------------------------------------------- Cartesian Forces: Max 0.046603716 RMS 0.014662123 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= -0.0010601146 Current lowest Hessian eigenvalue = 0.0005782986 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005585 at pt 67 Maximum DWI gradient std dev = 0.001685320 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.06285 # 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 0.627250 -0.673586 1.471194 2 6 0 0.908692 -1.321131 0.173625 3 6 0 2.122077 -0.771460 -0.578201 4 6 0 2.121925 0.771828 -0.578010 5 6 0 0.908336 1.321091 0.173849 6 6 0 0.627098 0.673205 1.471330 7 1 0 0.294943 -1.279586 2.304568 8 1 0 0.861347 -2.416736 0.181641 9 1 0 3.066405 -1.150231 -0.146554 10 1 0 3.066126 1.150676 -0.146156 11 1 0 0.860921 2.416707 0.182218 12 1 0 0.294688 1.278969 2.304830 13 1 0 2.097810 1.151868 -1.617820 14 1 0 2.097922 -1.151246 -1.618106 15 6 0 -0.468091 0.760459 -0.857835 16 6 0 -0.468059 -0.760218 -0.858084 17 6 0 -2.355026 -0.000141 0.319890 18 1 0 -0.368955 1.328144 -1.784238 19 1 0 -0.368736 -1.327695 -1.784570 20 1 0 -3.400476 -0.000168 -0.015783 21 1 0 -2.197167 -0.000289 1.406955 22 8 0 -1.708264 1.159692 -0.253500 23 8 0 -1.708108 -1.159753 -0.253807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477231 0.000000 3 C 2.538525 1.529602 0.000000 4 C 2.919334 2.533253 1.543288 0.000000 5 C 2.396008 2.642223 2.533281 1.529633 0.000000 6 C 1.346791 2.395978 2.919348 2.538508 1.477264 7 H 1.082671 2.217957 3.450648 3.981886 3.417563 8 H 2.180898 1.096656 2.207653 3.511847 3.738130 9 H 2.965430 2.188023 1.105234 2.184607 3.296567 10 H 3.448459 3.296454 2.184604 1.105232 2.188036 11 H 3.356482 3.738153 3.511859 2.207646 1.096673 12 H 2.148957 3.417537 3.981893 3.450616 2.217976 13 H 3.877736 3.277041 2.186455 1.107347 2.157211 14 H 3.454680 2.157181 1.107350 2.186456 3.276991 15 C 2.946291 2.700455 3.022241 2.605113 1.809208 16 C 2.575411 1.809555 2.605238 3.022189 2.700222 17 C 3.266956 3.523956 4.630977 4.630901 3.523708 18 H 3.949327 3.533308 3.473916 2.822934 2.337868 19 H 3.466964 2.338031 2.822918 3.473784 3.533042 20 H 4.345937 4.511070 5.604444 5.604372 4.510826 21 H 2.904271 3.593340 4.815747 4.815683 3.593153 22 O 3.433672 3.631167 4.301893 3.863429 2.656176 23 O 2.943787 2.656385 3.863459 4.301774 3.630876 6 7 8 9 10 6 C 0.000000 7 H 2.148954 0.000000 8 H 3.356472 2.474013 0.000000 9 H 3.448577 3.702125 2.563986 0.000000 10 H 2.965315 4.426248 4.206534 2.300907 0.000000 11 H 2.180890 4.299683 4.833442 4.206578 2.563902 12 H 1.082667 2.558554 4.299682 4.426365 3.701980 13 H 3.454701 4.954535 4.183519 2.898699 1.761656 14 H 3.877700 4.319095 2.523821 1.761654 2.898776 15 C 2.575279 3.839895 3.597566 4.080357 3.626217 16 C 2.946225 3.294583 2.364825 3.626406 4.080297 17 C 3.266845 3.549403 4.025431 5.561671 5.561516 18 H 3.466957 4.894829 4.404821 4.541590 3.809801 19 H 3.949198 4.142925 2.562245 3.809826 4.541475 20 H 4.345836 4.547204 4.903255 6.569649 6.569504 21 H 2.904172 2.941585 4.085966 5.607223 5.607060 22 O 2.943743 4.062834 4.425277 5.305152 4.775604 23 O 3.433515 3.251439 2.893392 4.775726 5.304995 11 12 13 14 15 11 H 0.000000 12 H 2.473974 0.000000 13 H 2.523856 4.319095 0.000000 14 H 4.183494 4.954495 2.303113 0.000000 15 C 2.364560 3.294409 2.704557 3.288928 0.000000 16 C 3.597397 3.839803 3.288914 2.704588 1.520677 17 C 4.025223 3.549238 4.990951 4.990953 2.350759 18 H 2.562131 4.142863 2.478648 3.501493 1.091017 19 H 4.404640 4.894692 3.501411 2.478557 2.286721 20 H 4.903060 4.547051 5.841648 5.841644 3.144278 21 H 4.085799 2.941432 5.378063 5.378056 2.949189 22 O 2.893207 3.251322 4.043219 4.657212 1.436187 23 O 4.425053 4.062657 4.657159 4.043173 2.364255 16 17 18 19 20 16 C 0.000000 17 C 2.350741 0.000000 18 H 2.286666 3.183736 0.000000 19 H 1.090995 3.183786 2.655838 0.000000 20 H 3.144235 1.098018 3.752595 3.752650 0.000000 21 H 2.949188 1.098467 3.910346 3.910371 1.863367 22 O 2.364251 1.446475 2.040902 3.213347 2.065277 23 O 1.436140 1.446489 3.213282 2.040920 2.065285 21 22 23 21 H 0.000000 22 O 2.083674 0.000000 23 O 2.083667 2.319445 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9893592 1.1109327 1.0174160 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 383.8978133290 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 0.000000 0.000096 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.710731152085E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-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=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.72D-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=7.08D-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 -0.002515352 0.002880526 0.002722895 2 6 -0.045741743 0.014048447 -0.036197200 3 6 -0.002144628 0.000208107 -0.000358607 4 6 -0.002147049 -0.000206456 -0.000358118 5 6 -0.045716455 -0.014033591 -0.036182618 6 6 -0.002517028 -0.002878373 0.002719708 7 1 0.004227790 -0.001015837 0.000835577 8 1 -0.001062408 0.000706822 -0.000673004 9 1 -0.001580357 -0.000607108 0.002061070 10 1 -0.001580759 0.000606497 0.002060956 11 1 -0.001060491 -0.000706174 -0.000671892 12 1 0.004226782 0.001016852 0.000835314 13 1 0.001736891 -0.000087977 -0.000075332 14 1 0.001737452 0.000088620 -0.000075648 15 6 0.040420121 0.014780939 0.036090716 16 6 0.040443530 -0.014801252 0.036103606 17 6 0.005959393 -0.000000462 -0.001860873 18 1 -0.001615106 -0.002951523 -0.000658149 19 1 -0.001617901 0.002952390 -0.000659104 20 1 0.000515749 0.000000205 -0.000318875 21 1 0.000145841 0.000000106 -0.000083411 22 8 0.004946822 -0.002603990 -0.002628637 23 8 0.004938907 0.002603232 -0.002628375 ------------------------------------------------------------------- Cartesian Forces: Max 0.045741743 RMS 0.014124416 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 = 0.001486989 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.32071 # 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 0.626484 -0.672744 1.471901 2 6 0 0.893721 -1.316550 0.161968 3 6 0 2.121204 -0.771383 -0.578317 4 6 0 2.121052 0.771752 -0.578125 5 6 0 0.893375 1.316515 0.162198 6 6 0 0.626332 0.672364 1.472036 7 1 0 0.311700 -1.283630 2.307741 8 1 0 0.856827 -2.413974 0.178748 9 1 0 3.059881 -1.152627 -0.138067 10 1 0 3.059601 1.153069 -0.137669 11 1 0 0.856408 2.413948 0.179330 12 1 0 0.311441 1.283017 2.308002 13 1 0 2.104776 1.151638 -1.618041 14 1 0 2.104891 -1.151013 -1.618329 15 6 0 -0.455030 0.765035 -0.846080 16 6 0 -0.454990 -0.764802 -0.846324 17 6 0 -2.352983 -0.000141 0.319269 18 1 0 -0.374369 1.316852 -1.786390 19 1 0 -0.374159 -1.316400 -1.786724 20 1 0 -3.398359 -0.000168 -0.017076 21 1 0 -2.196537 -0.000289 1.406622 22 8 0 -1.706918 1.159043 -0.254140 23 8 0 -1.706764 -1.159105 -0.254447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483855 0.000000 3 C 2.539156 1.533605 0.000000 4 C 2.919402 2.532801 1.543134 0.000000 5 C 2.396603 2.633065 2.532833 1.533634 0.000000 6 C 1.345108 2.396571 2.919417 2.539139 1.483886 7 H 1.082081 2.223550 3.444711 3.978263 3.420886 8 H 2.181097 1.098172 2.206786 3.509982 3.730705 9 H 2.956976 2.192975 1.104664 2.185929 3.298571 10 H 3.441565 3.298459 2.185926 1.104662 2.192982 11 H 3.354292 3.730725 3.509996 2.206778 1.098189 12 H 2.150190 3.420857 3.978271 3.444679 2.223566 13 H 3.880910 3.275216 2.186162 1.107251 2.159613 14 H 3.458895 2.159582 1.107254 2.186164 3.275171 15 C 2.934266 2.677366 3.011521 2.589989 1.771709 16 C 2.559732 1.772033 2.590106 3.011464 2.677141 17 C 3.264686 3.506959 4.628047 4.627971 3.506722 18 H 3.946727 3.512685 3.471030 2.825626 2.324687 19 H 3.469037 2.324850 2.825621 3.470903 3.512433 20 H 4.343820 4.492980 5.601370 5.601297 4.492747 21 H 2.902741 3.582095 4.814298 4.814233 3.581916 22 O 3.432117 3.614558 4.299553 3.861128 2.638117 23 O 2.942936 2.638317 3.861161 4.299436 3.614279 6 7 8 9 10 6 C 0.000000 7 H 2.150188 0.000000 8 H 3.354281 2.471326 0.000000 9 H 3.441683 3.681255 2.558284 0.000000 10 H 2.956861 4.412312 4.204299 2.305695 0.000000 11 H 2.181087 4.301038 4.827922 4.204342 2.558196 12 H 1.082078 2.566648 4.301036 4.412430 3.681112 13 H 3.458913 4.955544 4.183230 2.900377 1.761589 14 H 3.880876 4.318234 2.526306 1.761586 2.900451 15 C 2.559608 3.838163 3.588501 4.066118 3.606252 16 C 2.934194 3.287115 2.343375 3.606432 4.066051 17 C 3.264575 3.563973 4.018608 5.553060 5.552905 18 H 3.469021 4.898480 4.392798 4.539754 3.812775 19 H 3.946604 4.151641 2.565751 3.812811 4.539644 20 H 4.343718 4.562520 4.896061 6.561377 6.561231 21 H 2.902642 2.958080 4.081248 5.598561 5.598398 22 O 2.942889 4.074887 4.418895 5.299025 4.767946 23 O 3.431961 3.264125 2.886928 4.768070 5.298870 11 12 13 14 15 11 H 0.000000 12 H 2.471283 0.000000 13 H 2.526340 4.318232 0.000000 14 H 4.183209 4.955507 2.302651 0.000000 15 C 2.343129 3.286947 2.701480 3.289499 0.000000 16 C 3.588340 3.838066 3.289482 2.701507 1.529837 17 C 4.018408 3.563805 4.995136 4.995140 2.354943 18 H 2.565636 4.151569 2.490340 3.502189 1.093248 19 H 4.392626 4.898347 3.502112 2.490261 2.285547 20 H 4.895873 4.562364 5.845874 5.845872 3.152137 21 H 4.081086 2.957924 5.383012 5.383009 2.948429 22 O 2.886750 3.264003 4.048369 4.661250 1.439742 23 O 4.418679 4.074710 4.661197 4.048327 2.370481 16 17 18 19 20 16 C 0.000000 17 C 2.354929 0.000000 18 H 2.285499 3.175403 0.000000 19 H 1.093228 3.175451 2.633252 0.000000 20 H 3.152101 1.098153 3.742931 3.742981 0.000000 21 H 2.948429 1.098550 3.905187 3.905211 1.863140 22 O 2.370482 1.445651 2.036757 3.202012 2.064205 23 O 1.439699 1.445664 3.201951 2.036775 2.064213 21 22 23 21 H 0.000000 22 O 2.083725 0.000000 23 O 2.083719 2.318148 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9950229 1.1153811 1.0207162 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 384.2366749553 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 0.000000 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.798527679344E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-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=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.99D-06 Max=9.88D-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=6.65D-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 -0.002093395 0.002098779 0.001564057 2 6 -0.043693343 0.013269128 -0.033436928 3 6 -0.003061890 0.000243873 -0.000333187 4 6 -0.003063101 -0.000242133 -0.000332519 5 6 -0.043661372 -0.013251851 -0.033417313 6 6 -0.002094805 -0.002096082 0.001562155 7 1 0.004221501 -0.000979758 0.000697275 8 1 -0.001205900 0.000698367 -0.000776707 9 1 -0.001723370 -0.000589916 0.002197011 10 1 -0.001723457 0.000589128 0.002196590 11 1 -0.001203913 -0.000697536 -0.000775537 12 1 0.004220428 0.000980727 0.000697165 13 1 0.001764957 -0.000031261 -0.000019628 14 1 0.001765713 0.000031945 -0.000019978 15 6 0.037582744 0.012642369 0.034028981 16 6 0.037609967 -0.012664679 0.034045920 17 6 0.006281378 -0.000000610 -0.001860041 18 1 -0.001125385 -0.002797394 -0.000313740 19 1 -0.001127581 0.002797875 -0.000313989 20 1 0.000549076 0.000000145 -0.000331153 21 1 0.000170630 0.000000138 -0.000085791 22 8 0.005809162 -0.002574339 -0.002486650 23 8 0.005801957 0.002573086 -0.002485991 ------------------------------------------------------------------- Cartesian Forces: Max 0.043693343 RMS 0.013258085 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 = 0.000005381 at pt 29 Maximum DWI gradient std dev = 0.001401357 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.57858 # 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 0.625818 -0.672087 1.472266 2 6 0 0.878547 -1.311985 0.150544 3 6 0 2.119943 -0.771290 -0.578419 4 6 0 2.119791 0.771660 -0.578227 5 6 0 0.878213 1.311957 0.150782 6 6 0 0.625666 0.671708 1.472401 7 1 0 0.329561 -1.287790 2.310564 8 1 0 0.851425 -2.411111 0.175272 9 1 0 3.052343 -1.155079 -0.128450 10 1 0 3.052063 1.155517 -0.128055 11 1 0 0.851016 2.411089 0.175858 12 1 0 0.329297 1.287181 2.310825 13 1 0 2.112298 1.151647 -1.618028 14 1 0 2.112416 -1.151019 -1.618317 15 6 0 -0.442169 0.769173 -0.834332 16 6 0 -0.442118 -0.768949 -0.834569 17 6 0 -2.350684 -0.000142 0.318607 18 1 0 -0.378198 1.305455 -1.787387 19 1 0 -0.377996 -1.305003 -1.787721 20 1 0 -3.395953 -0.000167 -0.018510 21 1 0 -2.195750 -0.000288 1.406256 22 8 0 -1.705250 1.158362 -0.254784 23 8 0 -1.705098 -1.158424 -0.255091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490064 0.000000 3 C 2.539205 1.537792 0.000000 4 C 2.919055 2.532463 1.542951 0.000000 5 C 2.397176 2.623942 2.532498 1.537819 0.000000 6 C 1.343794 2.397142 2.919071 2.539188 1.490093 7 H 1.081482 2.228824 3.437800 3.973836 3.424086 8 H 2.181123 1.099738 2.205946 3.508068 3.723245 9 H 2.946794 2.197236 1.104145 2.187300 3.300163 10 H 3.433341 3.300054 2.187296 1.104144 2.197236 11 H 3.352217 3.723262 3.508084 2.205938 1.099754 12 H 2.151705 3.424055 3.973846 3.437768 2.228836 13 H 3.884011 3.274060 2.185985 1.107083 2.162719 14 H 3.462811 2.162687 1.107086 2.185987 3.274022 15 C 2.922024 2.654334 3.000490 2.574730 1.734495 16 C 2.543886 1.734789 2.574835 3.000427 2.654121 17 C 3.262209 3.489572 4.624483 4.624407 3.489348 18 H 3.942596 3.490842 3.466292 2.826119 2.309786 19 H 3.469257 2.309940 2.826122 3.466172 3.490607 20 H 4.341490 4.474460 5.597610 5.597538 4.474241 21 H 2.901193 3.570527 4.812337 4.812273 3.570358 22 O 3.430325 3.597626 4.296557 3.858120 2.619611 23 O 2.941676 2.619799 3.858155 4.296443 3.597362 6 7 8 9 10 6 C 0.000000 7 H 2.151704 0.000000 8 H 3.352205 2.468535 0.000000 9 H 3.433458 3.657860 2.552234 0.000000 10 H 2.946682 4.396434 4.201863 2.310597 0.000000 11 H 2.181113 4.302394 4.822200 4.201904 2.552143 12 H 1.081479 2.574972 4.302391 4.396553 3.657721 13 H 3.462827 4.956091 4.183176 2.902329 1.761589 14 H 3.883980 4.316641 2.528812 1.761586 2.902401 15 C 2.543774 3.836279 3.578672 4.051251 3.585770 16 C 2.921945 3.279717 2.321579 3.585939 4.051177 17 C 3.262098 3.579057 4.010838 5.543144 5.542990 18 H 3.469235 4.900923 4.379140 4.535958 3.813470 19 H 3.942476 4.158952 2.566767 3.813514 4.535853 20 H 4.341388 4.578429 4.887783 6.551826 6.551681 21 H 2.901093 2.975338 4.075864 5.588501 5.588340 22 O 2.941627 4.087191 4.411652 5.291754 4.759002 23 O 3.430171 3.277066 2.879279 4.759128 5.291602 11 12 13 14 15 11 H 0.000000 12 H 2.468490 0.000000 13 H 2.528845 4.316636 0.000000 14 H 4.183158 4.956056 2.302666 0.000000 15 C 2.321357 3.279558 2.699216 3.290544 0.000000 16 C 3.578519 3.836177 3.290522 2.699238 1.538122 17 C 4.010647 3.578887 4.999538 4.999546 2.358717 18 H 2.566656 4.158873 2.500981 3.502286 1.095447 19 H 4.378978 4.900792 3.502211 2.500912 2.283698 20 H 4.887605 4.578270 5.850296 5.850297 3.159476 21 H 4.075708 2.975179 5.388184 5.388184 2.947431 22 O 2.879110 3.276939 4.053659 4.665516 1.443162 23 O 4.411447 4.087013 4.665462 4.053623 2.376162 16 17 18 19 20 16 C 0.000000 17 C 2.358708 0.000000 18 H 2.283659 3.167096 0.000000 19 H 1.095429 3.167141 2.610458 0.000000 20 H 3.159449 1.098287 3.733688 3.733734 0.000000 21 H 2.947433 1.098628 3.899720 3.899743 1.862913 22 O 2.376169 1.444816 2.032628 3.190559 2.063127 23 O 1.443123 1.444829 3.190501 2.032644 2.063134 21 22 23 21 H 0.000000 22 O 2.083774 0.000000 23 O 2.083769 2.316787 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0009980 1.1201315 1.0242243 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 384.6091035903 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 0.000000 0.000164 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.880020621307E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-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=8.78D-06 Max=7.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-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=6.24D-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 -0.001627726 0.001493663 0.000537064 2 6 -0.040420430 0.011976866 -0.029889594 3 6 -0.003917205 0.000257522 -0.000237168 4 6 -0.003916927 -0.000255660 -0.000236272 5 6 -0.040382625 -0.011957478 -0.029865516 6 6 -0.001628586 -0.001490433 0.000536704 7 1 0.004140892 -0.000918757 0.000551288 8 1 -0.001309741 0.000650227 -0.000840534 9 1 -0.001823714 -0.000545610 0.002278495 10 1 -0.001823411 0.000544650 0.002277735 11 1 -0.001307690 -0.000649219 -0.000839304 12 1 0.004139791 0.000919642 0.000551387 13 1 0.001744401 0.000030199 0.000045495 14 1 0.001745353 -0.000029495 0.000045133 15 6 0.033679181 0.010366223 0.031006401 16 6 0.033709242 -0.010389918 0.031026857 17 6 0.006500638 -0.000000818 -0.001820584 18 1 -0.000683538 -0.002587118 -0.000057279 19 1 -0.000685122 0.002587157 -0.000056884 20 1 0.000574271 0.000000075 -0.000337933 21 1 0.000196461 0.000000168 -0.000086969 22 8 0.006551403 -0.002472400 -0.002294829 23 8 0.006545083 0.002470513 -0.002293694 ------------------------------------------------------------------- Cartesian Forces: Max 0.040420430 RMS 0.012052147 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 = 0.000005702 at pt 19 Maximum DWI gradient std dev = 0.001440246 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.83644 # 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 0.625275 -0.671570 1.472291 2 6 0 0.863190 -1.307518 0.139389 3 6 0 2.118213 -0.771187 -0.578478 4 6 0 2.118060 0.771558 -0.578285 5 6 0 0.862873 1.307498 0.139637 6 6 0 0.625123 0.671192 1.472425 7 1 0 0.348887 -1.292090 2.313039 8 1 0 0.845022 -2.408238 0.171201 9 1 0 3.043606 -1.157538 -0.117484 10 1 0 3.043329 1.157971 -0.117093 11 1 0 0.844623 2.408222 0.171794 12 1 0 0.348618 1.291485 2.313301 13 1 0 2.120457 1.151958 -1.617695 14 1 0 2.120580 -1.151328 -1.617986 15 6 0 -0.429607 0.772852 -0.822649 16 6 0 -0.429544 -0.772637 -0.822877 17 6 0 -2.348058 -0.000142 0.317894 18 1 0 -0.380516 1.293866 -1.787475 19 1 0 -0.380321 -1.293414 -1.787807 20 1 0 -3.393176 -0.000167 -0.020124 21 1 0 -2.194746 -0.000287 1.405846 22 8 0 -1.703194 1.157647 -0.255437 23 8 0 -1.703043 -1.157710 -0.255743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495882 0.000000 3 C 2.538590 1.542097 0.000000 4 C 2.918200 2.532254 1.542745 0.000000 5 C 2.397735 2.615017 2.532291 1.542122 0.000000 6 C 1.342762 2.397699 2.918215 2.538573 1.495907 7 H 1.080876 2.233719 3.429683 3.968422 3.427203 8 H 2.181087 1.101329 2.205214 3.506203 3.715913 9 H 2.934599 2.200611 1.103692 2.188695 3.301229 10 H 3.423499 3.301125 2.188691 1.103691 2.200603 11 H 3.350302 3.715927 3.506220 2.205205 1.101344 12 H 2.153467 3.427170 3.968434 3.429653 2.233726 13 H 3.887008 3.273696 2.185970 1.106834 2.166546 14 H 3.466398 2.166515 1.106837 2.185972 3.273666 15 C 2.909618 2.631498 2.989157 2.559360 1.697747 16 C 2.527974 1.698003 2.559452 2.989088 2.631299 17 C 3.259472 3.471774 4.620127 4.620051 3.471567 18 H 3.937084 3.467969 3.459734 2.824505 2.293461 19 H 3.467874 2.293600 2.824512 3.459619 3.467754 20 H 4.338898 4.455476 5.592998 5.592926 4.455273 21 H 2.899579 3.558615 4.809724 4.809659 3.558458 22 O 3.428242 3.580399 4.292773 3.854254 2.600622 23 O 2.939983 2.600794 3.854290 4.292661 3.580154 6 7 8 9 10 6 C 0.000000 7 H 2.153466 0.000000 8 H 3.350289 2.465645 0.000000 9 H 3.423613 3.631398 2.545851 0.000000 10 H 2.934492 4.378168 4.199228 2.315509 0.000000 11 H 2.181076 4.303834 4.816460 4.199268 2.545759 12 H 1.080874 2.583575 4.303831 4.378286 3.631268 13 H 3.466411 4.956057 4.183525 2.904584 1.761684 14 H 3.886980 4.314124 2.531415 1.761681 2.904652 15 C 2.527876 3.834394 3.568158 4.035700 3.564745 16 C 2.909532 3.272576 2.299544 3.564898 4.035619 17 C 3.259362 3.594892 4.002026 5.531651 5.531500 18 H 3.467850 4.902389 4.363935 4.530217 3.812001 19 H 3.936967 4.165175 2.565543 3.812049 4.530116 20 H 4.338796 4.595188 4.878292 6.540729 6.540587 21 H 2.899479 2.993631 4.069738 5.576746 5.576588 22 O 2.939932 4.099917 4.403517 5.283107 4.748538 23 O 3.428091 3.290459 2.870321 4.748662 5.282958 11 12 13 14 15 11 H 0.000000 12 H 2.465598 0.000000 13 H 2.531446 4.314117 0.000000 14 H 4.183511 4.956026 2.303286 0.000000 15 C 2.299350 3.272430 2.697897 3.292185 0.000000 16 C 3.568015 3.834286 3.292158 2.697914 1.545489 17 C 4.001846 3.594720 5.004145 5.004158 2.361951 18 H 2.565441 4.165094 2.510743 3.501882 1.097614 19 H 4.363786 4.902259 3.501810 2.510684 2.281100 20 H 4.878125 4.595025 5.854893 5.854899 3.166124 21 H 4.069590 2.993468 5.393556 5.393561 2.946124 22 O 2.870162 3.290328 4.059074 4.670027 1.446312 23 O 4.403323 4.099739 4.669972 4.059045 2.381195 16 17 18 19 20 16 C 0.000000 17 C 2.361949 0.000000 18 H 2.281072 3.158839 0.000000 19 H 1.097598 3.158880 2.587280 0.000000 20 H 3.166107 1.098420 3.724805 3.724847 0.000000 21 H 2.946128 1.098701 3.894042 3.894064 1.862692 22 O 2.381211 1.443965 2.028589 3.178970 2.062024 23 O 1.446279 1.443976 3.178916 2.028603 2.062030 21 22 23 21 H 0.000000 22 O 2.083818 0.000000 23 O 2.083813 2.315357 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072415 1.1252286 1.0279747 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 385.0169399131 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= 0.000273 0.000000 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.953090840903E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=2.82D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-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=5.92D-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 -0.001103644 0.001020087 -0.000325520 2 6 -0.035864364 0.010147656 -0.025526932 3 6 -0.004663021 0.000243970 -0.000056707 4 6 -0.004661018 -0.000241948 -0.000055539 5 6 -0.035822595 -0.010126887 -0.025499718 6 6 -0.001103672 -0.001016333 -0.000324139 7 1 0.003976064 -0.000829513 0.000404742 8 1 -0.001363748 0.000560119 -0.000857371 9 1 -0.001868361 -0.000471762 0.002292518 10 1 -0.001867601 0.000470644 0.002291406 11 1 -0.001361655 -0.000558972 -0.000856091 12 1 0.003974992 0.000830275 0.000405102 13 1 0.001668949 0.000092694 0.000118462 14 1 0.001670074 -0.000091995 0.000118113 15 6 0.028685360 0.007959248 0.026950438 16 6 0.028716392 -0.007983287 0.026973150 17 6 0.006591152 -0.000001097 -0.001735786 18 1 -0.000311300 -0.002324276 0.000103379 19 1 -0.000312312 0.002323850 0.000104306 20 1 0.000588459 -0.000000002 -0.000336994 21 1 0.000223273 0.000000196 -0.000086501 22 8 0.007106944 -0.002284078 -0.002051005 23 8 0.007101632 0.002281414 -0.002049313 ------------------------------------------------------------------- Cartesian Forces: Max 0.035864364 RMS 0.010490912 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 = 0.000006140 at pt 19 Maximum DWI gradient std dev = 0.001655812 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 = 3.09428 # 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 0.624907 -0.671164 1.471956 2 6 0 0.847667 -1.303277 0.128575 3 6 0 2.115871 -0.771080 -0.578437 4 6 0 2.115721 0.771452 -0.578243 5 6 0 0.847369 1.303267 0.128836 6 6 0 0.624754 0.670788 1.472092 7 1 0 0.370286 -1.296561 2.315185 8 1 0 0.837398 -2.405489 0.166496 9 1 0 3.033368 -1.159919 -0.104793 10 1 0 3.033096 1.160346 -0.104410 11 1 0 0.837010 2.405479 0.167096 12 1 0 0.370011 1.295960 2.315450 13 1 0 2.129404 1.152672 -1.616899 14 1 0 2.129534 -1.152038 -1.617192 15 6 0 -0.417505 0.776005 -0.811141 16 6 0 -0.417428 -0.775800 -0.811359 17 6 0 -2.344983 -0.000143 0.317114 18 1 0 -0.381385 1.281923 -1.786938 19 1 0 -0.381194 -1.281475 -1.787263 20 1 0 -3.389889 -0.000167 -0.021976 21 1 0 -2.193417 -0.000286 1.405377 22 8 0 -1.700637 1.156896 -0.256104 23 8 0 -1.700489 -1.156960 -0.256409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501288 0.000000 3 C 2.537139 1.546429 0.000000 4 C 2.916674 2.532203 1.542532 0.000000 5 C 2.398300 2.606545 2.532242 1.546449 0.000000 6 C 1.341952 2.398263 2.916690 2.537122 1.501308 7 H 1.080272 2.238125 3.419978 3.961710 3.430283 8 H 2.181115 1.102912 2.204703 3.504526 3.708961 9 H 2.919881 2.202794 1.103328 2.190075 3.301585 10 H 3.411559 3.301488 2.190070 1.103329 2.202778 11 H 3.348639 3.708972 3.504545 2.204695 1.102925 12 H 2.155464 3.430249 3.961725 3.419952 2.238126 13 H 3.889848 3.274327 2.186186 1.106491 2.171147 14 H 3.469579 2.171119 1.106493 2.186188 3.274306 15 C 2.897146 2.609050 2.977519 2.543913 1.661767 16 C 2.512158 1.661978 2.543989 2.977444 2.608869 17 C 3.256405 3.453508 4.614713 4.614639 3.453323 18 H 3.930339 3.444273 3.451317 2.820826 2.276067 19 H 3.465145 2.276183 2.820834 3.451206 3.444081 20 H 4.335973 4.435949 5.587250 5.587179 4.435769 21 H 2.897837 3.546294 4.806205 4.806142 3.546152 22 O 3.425806 3.562904 4.287975 3.849276 2.581074 23 O 2.937807 2.581224 3.849313 4.287867 3.562683 6 7 8 9 10 6 C 0.000000 7 H 2.155463 0.000000 8 H 3.348624 2.462677 0.000000 9 H 3.411668 3.600968 2.539159 0.000000 10 H 2.919784 4.356764 4.196387 2.320265 0.000000 11 H 2.181106 4.305487 4.810969 4.196425 2.539068 12 H 1.080271 2.592521 4.305482 4.356878 3.600852 13 H 3.469589 4.955252 4.184530 2.907180 1.761914 14 H 3.889824 4.310386 2.534226 1.761910 2.907241 15 C 2.512077 3.832762 3.557030 4.019360 3.543139 16 C 2.897052 3.266031 2.277427 3.543271 4.019273 17 C 3.256295 3.611879 3.991983 5.518129 5.517984 18 H 3.465123 4.903162 4.347223 4.522471 3.808459 19 H 3.930224 4.170735 2.562333 3.808506 4.522374 20 H 4.335872 4.613229 4.867346 6.527643 6.527506 21 H 2.897737 3.013413 4.062717 5.562791 5.562640 22 O 2.937756 4.113356 4.394406 5.272697 4.736165 23 O 3.425658 3.304647 2.859816 4.736285 5.272555 11 12 13 14 15 11 H 0.000000 12 H 2.462630 0.000000 13 H 2.534254 4.310378 0.000000 14 H 4.184523 4.955228 2.304710 0.000000 15 C 2.277267 3.265901 2.697752 3.294612 0.000000 16 C 3.556899 3.832647 3.294579 2.697764 1.551805 17 C 3.991817 3.611706 5.008944 5.008962 2.364431 18 H 2.562248 4.170657 2.519857 3.501098 1.099744 19 H 4.347088 4.903033 3.501028 2.519808 2.277576 20 H 4.867193 4.613064 5.859643 5.859654 3.171796 21 H 4.062578 3.013246 5.399097 5.399107 2.944392 22 O 2.859670 3.304514 4.064603 4.674820 1.448990 23 O 4.394227 4.113179 4.674763 4.064582 2.385398 16 17 18 19 20 16 C 0.000000 17 C 2.364438 0.000000 18 H 2.277560 3.150626 0.000000 19 H 1.099732 3.150664 2.563398 0.000000 20 H 3.171791 1.098550 3.716173 3.716212 0.000000 21 H 2.944398 1.098766 3.888238 3.888258 1.862493 22 O 2.385424 1.443086 2.024725 3.167180 2.060869 23 O 1.448964 1.443096 3.167128 2.024736 2.060874 21 22 23 21 H 0.000000 22 O 2.083847 0.000000 23 O 2.083844 2.313855 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136933 1.1307520 1.0320266 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 385.4636579860 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= 0.000319 0.000000 0.000235 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.101553281611 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=5.65D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-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=5.69D-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 -0.000498201 0.000640821 -0.000983560 2 6 -0.029982954 0.007774450 -0.020343643 3 6 -0.005236443 0.000195192 0.000229558 4 6 -0.005232582 -0.000192987 0.000231000 5 6 -0.029940498 -0.007753653 -0.020315618 6 6 -0.000497137 -0.000636557 -0.000980343 7 1 0.003708090 -0.000704896 0.000264646 8 1 -0.001355499 0.000427481 -0.000818966 9 1 -0.001838086 -0.000364622 0.002219111 10 1 -0.001836832 0.000363383 0.002217664 11 1 -0.001353426 -0.000426272 -0.000817676 12 1 0.003707129 0.000705494 0.000265296 13 1 0.001528635 0.000151293 0.000197361 14 1 0.001529874 -0.000150630 0.000197056 15 6 0.022609568 0.005448594 0.021789371 16 6 0.022638493 -0.005471326 0.021812090 17 6 0.006506718 -0.000001438 -0.001591820 18 1 -0.000026533 -0.002005141 0.000165029 19 1 -0.000027073 0.002004269 0.000166307 20 1 0.000586678 -0.000000085 -0.000324242 21 1 0.000250952 0.000000213 -0.000083491 22 8 0.007381686 -0.001986407 -0.001748726 23 8 0.007377441 0.001982824 -0.001746405 ------------------------------------------------------------------- Cartesian Forces: Max 0.029982954 RMS 0.008569147 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 = 0.000006561 at pt 19 Maximum DWI gradient std dev = 0.002175720 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 = 3.35209 # 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 0.624838 -0.670853 1.471214 2 6 0 0.831996 -1.299496 0.118258 3 6 0 2.112656 -0.770986 -0.578173 4 6 0 2.112508 0.771360 -0.577979 5 6 0 0.831723 1.299497 0.118536 6 6 0 0.624686 0.670480 1.471352 7 1 0 0.394822 -1.301220 2.317062 8 1 0 0.828139 -2.403092 0.161081 9 1 0 3.021127 -1.162046 -0.089720 10 1 0 3.020865 1.162463 -0.089348 11 1 0 0.827766 2.403091 0.161690 12 1 0 0.394541 1.300622 2.317332 13 1 0 2.139387 1.153962 -1.615374 14 1 0 2.139526 -1.153323 -1.615669 15 6 0 -0.406162 0.778485 -0.800058 16 6 0 -0.406069 -0.778293 -0.800262 17 6 0 -2.341236 -0.000144 0.316243 18 1 0 -0.380837 1.269385 -1.786161 19 1 0 -0.380648 -1.268945 -1.786477 20 1 0 -3.385852 -0.000168 -0.024152 21 1 0 -2.191547 -0.000284 1.404822 22 8 0 -1.697390 1.156116 -0.256792 23 8 0 -1.697243 -1.156181 -0.257097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506186 0.000000 3 C 2.534486 1.550622 0.000000 4 C 2.914161 2.532370 1.542346 0.000000 5 C 2.398921 2.598993 2.532409 1.550636 0.000000 6 C 1.341333 2.398884 2.914178 2.534472 1.506201 7 H 1.079689 2.241843 3.408003 3.953137 3.433385 8 H 2.181383 1.104434 2.204597 3.503278 3.702836 9 H 2.901721 2.203279 1.103101 2.191355 3.300917 10 H 3.396668 3.300831 2.191351 1.103102 2.203256 11 H 3.347411 3.702843 3.503299 2.204590 1.104444 12 H 2.157699 3.433351 3.953154 3.407983 2.241837 13 H 3.892407 3.276310 2.186761 1.106027 2.176605 14 H 3.472162 2.176581 1.106030 2.186763 3.276300 15 C 2.884825 2.587343 2.965559 2.528452 1.627153 16 C 2.496781 1.627310 2.528508 2.965479 2.587186 17 C 3.252907 3.434664 4.607748 4.607677 3.434505 18 H 3.922550 3.420077 3.440909 2.815049 2.258113 19 H 3.461397 2.258198 2.815054 3.440805 3.419914 20 H 4.332617 4.415742 5.579847 5.579780 4.415589 21 H 2.895875 3.533413 4.801293 4.801231 3.533288 22 O 3.422946 3.545206 4.281759 3.842723 2.560828 23 O 2.935074 2.560953 3.842759 4.281657 3.545015 6 7 8 9 10 6 C 0.000000 7 H 2.157698 0.000000 8 H 3.347394 2.459703 0.000000 9 H 3.396767 3.565031 2.532250 0.000000 10 H 2.901639 4.330894 4.193321 2.324509 0.000000 11 H 2.181375 4.307550 4.806183 4.193356 2.532165 12 H 1.079688 2.601842 4.307542 4.331002 3.564937 13 H 3.472168 4.953330 4.186621 2.910150 1.762336 14 H 3.892389 4.304908 2.537420 1.762332 2.910202 15 C 2.496721 3.831864 3.545380 4.002068 3.520946 16 C 2.884724 3.260765 2.255532 3.521052 4.001976 17 C 3.252800 3.630715 3.980349 5.501796 5.501662 18 H 3.461380 4.903681 4.329026 4.512551 3.802917 19 H 3.922438 4.176293 2.557428 3.802957 4.512459 20 H 4.332519 4.633305 4.854490 6.511807 6.511681 21 H 2.895776 3.035444 4.054489 5.545747 5.545608 22 O 2.935024 4.128023 4.384162 5.259865 4.721230 23 O 3.422803 3.320251 2.847317 4.721341 5.259734 11 12 13 14 15 11 H 0.000000 12 H 2.459657 0.000000 13 H 2.537445 4.304901 0.000000 14 H 4.186621 4.953313 2.307284 0.000000 15 C 2.255411 3.260655 2.699175 3.298125 0.000000 16 C 3.545265 3.831743 3.298085 2.699183 1.556778 17 C 3.980200 3.630541 5.013889 5.013914 2.365777 18 H 2.557368 4.176223 2.528640 3.500115 1.101827 19 H 4.328910 4.903554 3.500047 2.528601 2.272805 20 H 4.854355 4.633139 5.864492 5.864511 3.175985 21 H 4.054360 3.035273 5.404707 5.404725 2.942036 22 O 2.847189 3.320117 4.070210 4.679955 1.450866 23 O 4.384001 4.127848 4.679894 4.070200 2.388437 16 17 18 19 20 16 C 0.000000 17 C 2.365792 0.000000 18 H 2.272800 3.142446 0.000000 19 H 1.101819 3.142482 2.538330 0.000000 20 H 3.175993 1.098677 3.707635 3.707672 0.000000 21 H 2.942045 1.098823 3.882409 3.882427 1.862346 22 O 2.388474 1.442166 2.021165 3.155101 2.059616 23 O 1.450848 1.442175 3.155049 2.021173 2.059619 21 22 23 21 H 0.000000 22 O 2.083846 0.000000 23 O 2.083844 2.312297 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202354 1.1368427 1.0364816 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 385.9547759169 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 0.000283 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.106520184188 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=4.69D-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=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.56D-09 Max=4.68D-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 0.000219284 0.000327162 -0.001375958 2 6 -0.022837184 0.004915209 -0.014435755 3 6 -0.005537195 0.000099629 0.000652441 4 6 -0.005531577 -0.000097272 0.000654079 5 6 -0.022799013 -0.004896513 -0.014410447 6 6 0.000221637 -0.000322452 -0.001371064 7 1 0.003303518 -0.000532402 0.000137846 8 1 -0.001267927 0.000256636 -0.000714530 9 1 -0.001703239 -0.000220016 0.002025517 10 1 -0.001701520 0.000218747 0.002023835 11 1 -0.001265990 -0.000255503 -0.000713314 12 1 0.003302783 0.000532816 0.000138779 13 1 0.001307469 0.000197581 0.000278931 14 1 0.001308710 -0.000196991 0.000278717 15 6 0.015599768 0.002938942 0.015515708 16 6 0.015622211 -0.002958001 0.015535024 17 6 0.006164608 -0.000001804 -0.001362989 18 1 0.000153593 -0.001616607 0.000130223 19 1 0.000153338 0.001615411 0.000131571 20 1 0.000560041 -0.000000160 -0.000291925 21 1 0.000278816 0.000000209 -0.000076284 22 8 0.007225562 -0.001543530 -0.001376699 23 8 0.007222309 0.001538908 -0.001373706 ------------------------------------------------------------------- Cartesian Forces: Max 0.022837184 RMS 0.006326486 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 = 0.000006692 at pt 19 Maximum DWI gradient std dev = 0.003331379 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 = 3.60977 # 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 0.625412 -0.670643 1.469968 2 6 0 0.816266 -1.296677 0.108819 3 6 0 2.108032 -0.770955 -0.577367 4 6 0 2.107889 0.771330 -0.577171 5 6 0 0.816021 1.296693 0.109115 6 6 0 0.625263 0.670274 1.470110 7 1 0 0.424423 -1.305954 2.318852 8 1 0 0.816456 -2.401510 0.154880 9 1 0 3.006080 -1.163460 -0.071127 10 1 0 3.005836 1.163865 -0.070773 11 1 0 0.816100 2.401519 0.155500 12 1 0 0.424137 1.305358 2.319132 13 1 0 2.150750 1.156151 -1.612542 14 1 0 2.150901 -1.155507 -1.612839 15 6 0 -0.396235 0.779999 -0.790080 16 6 0 -0.396127 -0.779821 -0.790271 17 6 0 -2.336396 -0.000145 0.315259 18 1 0 -0.378890 1.256023 -1.785831 19 1 0 -0.378704 -1.255594 -1.786136 20 1 0 -3.380615 -0.000170 -0.026736 21 1 0 -2.188630 -0.000283 1.404147 22 8 0 -1.693109 1.155356 -0.257503 23 8 0 -1.692964 -1.155425 -0.257805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510321 0.000000 3 C 2.529783 1.554315 0.000000 4 C 2.909949 2.532889 1.542285 0.000000 5 C 2.399721 2.593370 2.532926 1.554323 0.000000 6 C 1.340917 2.399686 2.909967 2.529774 1.510330 7 H 1.079176 2.244521 3.392469 3.941588 3.436576 8 H 2.182168 1.105793 2.205236 3.502944 3.698486 9 H 2.878441 2.201230 1.103100 2.192313 3.298666 10 H 3.377236 3.298596 2.192309 1.103101 2.201202 11 H 3.346994 3.698491 3.502966 2.205231 1.105800 12 H 2.160132 3.436544 3.941609 3.392459 2.244510 13 H 3.894316 3.280289 2.187955 1.105403 2.182969 14 H 3.473601 2.182953 1.105405 2.187957 3.280291 15 C 2.873315 2.567248 2.953313 2.513174 1.595333 16 C 2.482769 1.595431 2.513209 2.953232 2.567121 17 C 3.248881 3.415097 4.598246 4.598182 3.414969 18 H 3.914191 3.396229 3.428382 2.807108 2.240600 19 H 3.457257 2.240646 2.807108 3.428289 3.396103 20 H 4.328730 4.394669 5.569789 5.569728 4.394549 21 H 2.893536 3.519647 4.793917 4.793860 3.519543 22 O 3.419644 3.527552 4.273366 3.833700 2.539708 23 O 2.931737 2.539803 3.833733 4.273273 3.527395 6 7 8 9 10 6 C 0.000000 7 H 2.160133 0.000000 8 H 3.346976 2.456972 0.000000 9 H 3.377319 3.520974 2.525530 0.000000 10 H 2.878382 4.298140 4.190013 2.327325 0.000000 11 H 2.182162 4.310320 4.803030 4.190041 2.525456 12 H 1.079176 2.611312 4.310310 4.298236 3.520914 13 H 3.473605 4.949547 4.190593 2.913441 1.763032 14 H 3.894306 4.296691 2.541279 1.763029 2.913480 15 C 2.482732 3.832771 3.533493 3.983676 3.498406 16 C 2.873210 3.258337 2.234624 3.498479 3.983585 17 C 3.248779 3.652621 3.966453 5.481299 5.481184 18 H 3.457250 4.904840 4.309612 4.500236 3.795562 19 H 3.914084 4.183117 2.551288 3.795590 4.500152 20 H 4.328638 4.656733 4.838887 6.491925 6.491816 21 H 2.893440 3.060965 4.044392 5.523987 5.523867 22 O 2.931689 4.144827 4.372559 5.243474 4.702661 23 O 3.419510 3.338435 2.832000 4.702757 5.243359 11 12 13 14 15 11 H 0.000000 12 H 2.456931 0.000000 13 H 2.541300 4.296686 0.000000 14 H 4.190602 4.949542 2.311657 0.000000 15 C 2.234548 3.258252 2.702789 3.303183 0.000000 16 C 3.533398 3.832648 3.303135 2.702796 1.559821 17 C 3.966326 3.652449 5.018756 5.018790 2.365296 18 H 2.551260 4.183062 2.537535 3.499320 1.103820 19 H 4.309522 4.904717 3.499255 2.537508 2.266291 20 H 4.838774 4.656569 5.869230 5.869258 3.177717 21 H 4.044277 3.060792 5.409989 5.410016 2.938733 22 O 2.831894 3.338304 4.075707 4.685449 1.451349 23 O 4.372422 4.144656 4.685385 4.075710 2.389705 16 17 18 19 20 16 C 0.000000 17 C 2.365319 0.000000 18 H 2.266296 3.134384 0.000000 19 H 1.103816 3.134417 2.511617 0.000000 20 H 3.177737 1.098797 3.699025 3.699060 0.000000 21 H 2.938745 1.098869 3.876780 3.876796 1.862325 22 O 2.389752 1.441200 2.018190 3.142779 2.058196 23 O 1.451339 1.441207 3.142727 2.018194 2.058197 21 22 23 21 H 0.000000 22 O 2.083776 0.000000 23 O 2.083777 2.310781 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0265307 1.1437373 1.0415016 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 386.4953641235 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= 0.000464 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.110050021242 A.U. after 11 cycles NFock= 10 Conv=0.76D-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=9.30D-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=2.23D-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=5.04D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.86D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-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 0.001069971 0.000062986 -0.001400751 2 6 -0.014838787 0.001835456 -0.008210486 3 6 -0.005375947 -0.000052555 0.001239122 4 6 -0.005369196 0.000054905 0.001240690 5 6 -0.014811011 -0.001821649 -0.008192164 6 6 0.001073641 -0.000058034 -0.001394835 7 1 0.002706766 -0.000294838 0.000028326 8 1 -0.001077026 0.000067051 -0.000531430 9 1 -0.001419786 -0.000040916 0.001658788 10 1 -0.001417793 0.000039797 0.001657128 11 1 -0.001075438 -0.000066187 -0.000530444 12 1 0.002706426 0.000295098 0.000029435 13 1 0.000982266 0.000213639 0.000354746 14 1 0.000983307 -0.000213173 0.000354682 15 6 0.008232047 0.000742257 0.008394267 16 6 0.008243254 -0.000754838 0.008406058 17 6 0.005416546 -0.000002071 -0.001005013 18 1 0.000210116 -0.001136061 0.000015551 19 1 0.000209874 0.001134844 0.000016570 20 1 0.000492026 -0.000000204 -0.000224707 21 1 0.000303622 0.000000164 -0.000061741 22 8 0.006378825 -0.000911025 -0.000923697 23 8 0.006376299 0.000905353 -0.000920094 ------------------------------------------------------------------- Cartesian Forces: Max 0.014838787 RMS 0.003944123 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 = 0.000005908 at pt 28 Maximum DWI gradient std dev = 0.006059446 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 = 0.25721 NET REACTION COORDINATE UP TO THIS POINT = 3.86699 # 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 0.627660 -0.670575 1.468138 2 6 0 0.800954 -1.295978 0.101269 3 6 0 2.101011 -0.771131 -0.575074 4 6 0 2.100878 0.771509 -0.574877 5 6 0 0.800739 1.296009 0.101585 6 6 0 0.627517 0.670213 1.468288 7 1 0 0.461801 -1.309979 2.321120 8 1 0 0.801118 -2.401752 0.148240 9 1 0 2.987596 -1.162952 -0.047749 10 1 0 2.987381 1.163341 -0.047419 11 1 0 0.800783 2.401772 0.148873 12 1 0 0.461514 1.309386 2.321417 13 1 0 2.163341 1.159686 -1.607125 14 1 0 2.163505 -1.159036 -1.607424 15 6 0 -0.389280 0.780125 -0.783369 16 6 0 -0.389165 -0.779959 -0.783550 17 6 0 -2.329746 -0.000148 0.314246 18 1 0 -0.375890 1.242518 -1.787455 19 1 0 -0.375710 -1.242106 -1.787748 20 1 0 -3.373519 -0.000173 -0.029430 21 1 0 -2.183397 -0.000281 1.403359 22 8 0 -1.687369 1.154856 -0.258185 23 8 0 -1.687226 -1.154932 -0.258483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513106 0.000000 3 C 2.521029 1.556616 0.000000 4 C 2.902393 2.534064 1.542641 0.000000 5 C 2.401016 2.591987 2.534096 1.556618 0.000000 6 C 1.340789 2.400986 2.902411 2.521027 1.513111 7 H 1.078854 2.245653 3.371247 3.925043 3.439824 8 H 2.183848 1.106771 2.207222 3.504549 3.698055 9 H 2.847744 2.195747 1.103463 2.192322 3.294106 10 H 3.350887 3.294059 2.192317 1.103464 2.195725 11 H 3.348097 3.698057 3.504570 2.207219 1.106774 12 H 2.162392 3.439796 3.925068 3.371252 2.245642 13 H 3.894280 3.287096 2.190221 1.104590 2.189740 14 H 3.472246 2.189733 1.104592 2.190224 3.287109 15 C 2.864957 2.551362 2.941314 2.498885 1.570166 16 C 2.473053 1.570211 2.498903 2.941243 2.551270 17 C 3.244563 3.394969 4.584420 4.584367 3.394876 18 H 3.907163 3.375826 3.414628 2.797601 2.226159 19 H 3.454589 2.226168 2.797595 3.414555 3.375742 20 H 4.324532 4.372919 5.555410 5.555360 4.372834 21 H 2.890594 3.504372 4.781690 4.781641 3.504290 22 O 3.416394 3.511061 4.261650 3.820740 2.517943 23 O 2.928228 2.518006 3.820768 4.261573 3.510944 6 7 8 9 10 6 C 0.000000 7 H 2.162394 0.000000 8 H 3.348080 2.455303 0.000000 9 H 3.350946 3.465948 2.520660 0.000000 10 H 2.847719 4.255097 4.186636 2.326293 0.000000 11 H 2.183844 4.314008 4.803525 4.186654 2.520606 12 H 1.078854 2.619365 4.313998 4.255172 3.465937 13 H 3.472248 4.942226 4.197714 2.916453 1.764012 14 H 3.894280 4.283928 2.546134 1.764010 2.916474 15 C 2.473038 3.838063 3.522682 3.964843 3.477113 16 C 2.864859 3.262520 2.217029 3.477154 3.964766 17 C 3.244472 3.679121 3.949376 5.455023 5.454938 18 H 3.454594 4.908906 4.291034 4.486190 3.787556 19 H 3.907071 4.193904 2.545143 3.787570 4.486123 20 H 4.324450 4.685121 4.819413 6.466543 6.466462 21 H 2.890505 3.091063 4.031094 5.495152 5.495063 22 O 2.928188 4.164992 4.359726 5.222242 4.679506 23 O 3.416274 3.361058 2.812799 4.679577 5.222153 11 12 13 14 15 11 H 0.000000 12 H 2.455272 0.000000 13 H 2.546149 4.283932 0.000000 14 H 4.197731 4.942233 2.318722 0.000000 15 C 2.216994 3.262462 2.708970 3.310004 0.000000 16 C 3.522613 3.837947 3.309953 2.708983 1.560085 17 C 3.949276 3.678960 5.022421 5.022464 2.361989 18 H 2.545151 4.193870 2.546974 3.499771 1.105520 19 H 4.290977 4.908797 3.499716 2.546964 2.257960 20 H 4.819329 4.684966 5.872922 5.872960 3.175369 21 H 4.030996 3.090892 5.413195 5.413233 2.934224 22 O 2.812720 3.360941 4.080151 4.690818 1.449578 23 O 4.359618 4.164833 4.690752 4.080170 2.388433 16 17 18 19 20 16 C 0.000000 17 C 2.362015 0.000000 18 H 2.257968 3.127127 0.000000 19 H 1.105520 3.127155 2.484624 0.000000 20 H 3.175395 1.098897 3.690625 3.690656 0.000000 21 H 2.934236 1.098901 3.872070 3.872083 1.862598 22 O 2.388483 1.440264 2.016513 3.131364 2.056581 23 O 1.449573 1.440269 3.131313 2.016513 2.056579 21 22 23 21 H 0.000000 22 O 2.083534 0.000000 23 O 2.083537 2.309788 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0313900 1.1516235 1.0471781 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 387.0638899040 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= 0.000580 0.000000 0.000476 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.112172286972 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=5.34D-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=5.71D-09 Max=3.16D-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 0.001925693 -0.000130932 -0.000937401 2 6 -0.007451627 -0.000587214 -0.002940161 3 6 -0.004398693 -0.000226899 0.001885946 4 6 -0.004392475 0.000228813 0.001886942 5 6 -0.007437764 0.000594194 -0.002931137 6 6 0.001930267 0.000135565 -0.000932039 7 1 0.001867616 -0.000003247 -0.000070829 8 1 -0.000766190 -0.000076461 -0.000277155 9 1 -0.000954796 0.000121511 0.001074856 10 1 -0.000953044 -0.000122200 0.001073727 11 1 -0.000765219 0.000076904 -0.000276597 12 1 0.001867859 0.000003456 -0.000069873 13 1 0.000549468 0.000162073 0.000394160 14 1 0.000550015 -0.000161770 0.000394284 15 6 0.002228837 -0.000417073 0.001717042 16 6 0.002228149 0.000412308 0.001719360 17 6 0.004066461 -0.000001949 -0.000471658 18 1 0.000134899 -0.000565850 -0.000119222 19 1 0.000134417 0.000565147 -0.000118912 20 1 0.000358027 -0.000000165 -0.000097756 21 1 0.000312840 0.000000065 -0.000035054 22 8 0.004483748 -0.000131791 -0.000436169 23 8 0.004481511 0.000125512 -0.000432352 ------------------------------------------------------------------- Cartesian Forces: Max 0.007451627 RMS 0.001984689 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 = 0.000003538 at pt 33 Maximum DWI gradient std dev = 0.012537400 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 = 0.25525 NET REACTION COORDINATE UP TO THIS POINT = 4.12223 # 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 0.633535 -0.670670 1.466240 2 6 0 0.787542 -1.298462 0.097133 3 6 0 2.091573 -0.771733 -0.569513 4 6 0 2.091454 0.772116 -0.569314 5 6 0 0.787352 1.298504 0.097465 6 6 0 0.633405 0.670319 1.466402 7 1 0 0.504502 -1.311156 2.324611 8 1 0 0.782707 -2.404613 0.143286 9 1 0 2.968744 -1.159485 -0.022609 10 1 0 2.968563 1.159858 -0.022305 11 1 0 0.782392 2.404642 0.143930 12 1 0 0.504232 1.310568 2.324929 13 1 0 2.173864 1.163651 -1.597986 14 1 0 2.174035 -1.162994 -1.598285 15 6 0 -0.387209 0.779324 -0.784228 16 6 0 -0.387101 -0.779165 -0.784410 17 6 0 -2.321285 -0.000152 0.313893 18 1 0 -0.373804 1.233540 -1.792967 19 1 0 -0.373642 -1.233136 -1.793259 20 1 0 -3.365184 -0.000176 -0.029551 21 1 0 -2.173648 -0.000280 1.402873 22 8 0 -1.681085 1.155199 -0.258769 23 8 0 -1.680946 -1.155286 -0.259060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514032 0.000000 3 C 2.506068 1.556393 0.000000 4 C 2.889747 2.536066 1.543849 0.000000 5 C 2.403092 2.596967 2.536087 1.556394 0.000000 6 C 1.340989 2.403072 2.889761 2.506074 1.514036 7 H 1.078736 2.245424 3.344507 3.902978 3.442457 8 H 2.186096 1.107123 2.210771 3.508877 3.703403 9 H 2.812260 2.188902 1.104031 2.190800 3.288556 10 H 3.319480 3.288534 2.190797 1.104031 2.188892 11 H 3.350852 3.703404 3.508891 2.210769 1.107124 12 H 2.163185 3.442438 3.903002 3.344525 2.245417 13 H 3.889322 3.295045 2.193226 1.103747 2.194346 14 H 3.465088 2.194347 1.103747 2.193229 3.295062 15 C 2.865136 2.544413 2.931935 2.487972 1.557730 16 C 2.473639 1.557747 2.487983 2.931888 2.544357 17 C 3.241675 3.376004 4.566077 4.566039 3.375940 18 H 3.906811 3.366339 3.405296 2.790651 2.219512 19 H 3.457616 2.219505 2.790651 3.405256 3.366296 20 H 4.321656 4.352785 5.537424 5.537389 4.352730 21 H 2.886818 3.486959 4.762096 4.762059 3.486897 22 O 3.415687 3.498748 4.247655 3.804633 2.498122 23 O 2.927172 2.498161 3.804654 4.247604 3.498670 6 7 8 9 10 6 C 0.000000 7 H 2.163187 0.000000 8 H 3.350840 2.455855 0.000000 9 H 3.319509 3.406601 2.521234 0.000000 10 H 2.812269 4.205415 4.184595 2.319343 0.000000 11 H 2.186094 4.317377 4.809255 4.184599 2.521203 12 H 1.078737 2.621723 4.317370 4.205462 3.406633 13 H 3.465092 4.929320 4.207119 2.917295 1.764747 14 H 3.889329 4.265959 2.551564 1.764746 2.917299 15 C 2.473634 3.850991 3.516595 3.949869 3.462157 16 C 2.865063 3.277801 2.207069 3.462178 3.949822 17 C 3.241605 3.707666 3.930051 5.426020 5.425969 18 H 3.457625 4.919486 4.280508 4.475864 3.783132 19 H 3.906747 4.211185 2.541596 3.783142 4.475827 20 H 4.321592 4.715423 4.797519 6.439153 6.439106 21 H 2.886743 3.120975 4.013404 5.460764 5.460713 22 O 2.927146 4.187307 4.347893 5.199465 4.655659 23 O 3.415593 3.387600 2.791467 4.655700 5.199411 11 12 13 14 15 11 H 0.000000 12 H 2.455836 0.000000 13 H 2.551572 4.265972 0.000000 14 H 4.207138 4.929337 2.326645 0.000000 15 C 2.207057 3.277765 2.714591 3.315910 0.000000 16 C 3.516555 3.850902 3.315868 2.714615 1.558489 17 C 3.929979 3.707533 5.021562 5.021606 2.356715 18 H 2.541621 4.211169 2.556074 3.503250 1.106366 19 H 4.280484 4.919407 3.503213 2.556089 2.251294 20 H 4.797462 4.715295 5.873290 5.873331 3.169463 21 H 4.013324 3.120825 5.409320 5.409362 2.929600 22 O 2.791414 3.387513 4.080956 4.693641 1.446203 23 O 4.347819 4.187176 4.693586 4.080988 2.385849 16 17 18 19 20 16 C 0.000000 17 C 2.356734 0.000000 18 H 2.251299 3.123065 0.000000 19 H 1.106367 3.123084 2.466676 0.000000 20 H 3.169482 1.098945 3.685112 3.685130 0.000000 21 H 2.929610 1.098942 3.869773 3.869782 1.863222 22 O 2.385887 1.439665 2.017147 3.125414 2.055146 23 O 1.446200 1.439668 3.125377 2.017145 2.055143 21 22 23 21 H 0.000000 22 O 2.082980 0.000000 23 O 2.082982 2.310486 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322314 1.1593969 1.0526379 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 387.5243032655 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= 0.000621 0.000000 0.000614 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.113281554550 A.U. after 10 cycles NFock= 9 Conv=0.70D-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=5.52D-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 0.002079427 -0.000166899 -0.000247745 2 6 -0.003198704 -0.000956051 -0.000590513 3 6 -0.002522462 -0.000248502 0.001956709 4 6 -0.002518752 0.000249588 0.001957127 5 6 -0.003193333 0.000958505 -0.000587098 6 6 0.002083845 0.000170272 -0.000244635 7 1 0.000985719 0.000160176 -0.000141553 8 1 -0.000421195 -0.000071397 -0.000070941 9 1 -0.000451366 0.000117011 0.000480368 10 1 -0.000450465 -0.000117253 0.000480053 11 1 -0.000420808 0.000071549 -0.000070774 12 1 0.000986430 -0.000160026 -0.000141176 13 1 0.000176341 0.000044200 0.000315228 14 1 0.000176348 -0.000044037 0.000315387 15 6 -0.000042913 -0.000202097 -0.001410208 16 6 -0.000046607 0.000201522 -0.001412166 17 6 0.002369051 -0.000001309 0.000122361 18 1 0.000016997 -0.000113296 -0.000150978 19 1 0.000016455 0.000113294 -0.000151145 20 1 0.000180109 -0.000000061 0.000068335 21 1 0.000284281 -0.000000012 -0.000000588 22 8 0.001956673 0.000286339 -0.000239524 23 8 0.001954929 -0.000291517 -0.000236523 ------------------------------------------------------------------- Cartesian Forces: Max 0.003198704 RMS 0.001033334 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 = 0.000000569 at pt 24 Maximum DWI gradient std dev = 0.022148817 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 = 0.25319 NET REACTION COORDINATE UP TO THIS POINT = 4.37542 # 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 0.642787 -0.670773 1.465281 2 6 0 0.776188 -1.301472 0.095158 3 6 0 2.083045 -0.772524 -0.560828 4 6 0 2.082940 0.772911 -0.560627 5 6 0 0.776017 1.301522 0.095501 6 6 0 0.642678 0.670435 1.465453 7 1 0 0.544501 -1.310182 2.328328 8 1 0 0.764724 -2.407610 0.140988 9 1 0 2.954243 -1.156505 -0.001257 10 1 0 2.954089 1.156865 -0.000962 11 1 0 0.764424 2.407647 0.141636 12 1 0 0.544275 1.309605 2.328666 13 1 0 2.180088 1.165329 -1.587058 14 1 0 2.180252 -1.164664 -1.587360 15 6 0 -0.388329 0.779051 -0.791494 16 6 0 -0.388235 -0.778892 -0.791685 17 6 0 -2.312263 -0.000158 0.316031 18 1 0 -0.374253 1.232021 -1.800802 19 1 0 -0.374116 -1.231610 -1.801106 20 1 0 -3.358403 -0.000179 -0.020494 21 1 0 -2.156515 -0.000282 1.403986 22 8 0 -1.677259 1.155950 -0.260394 23 8 0 -1.677124 -1.156053 -0.260676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514204 0.000000 3 C 2.487934 1.554985 0.000000 4 C 2.874468 2.537857 1.545435 0.000000 5 C 2.404994 2.602994 2.537865 1.554986 0.000000 6 C 1.341209 2.404985 2.874475 2.487943 1.514206 7 H 1.078589 2.245173 3.317140 3.879708 3.443852 8 H 2.187516 1.107147 2.214503 3.513641 3.709429 9 H 2.780197 2.185002 1.104331 2.189683 3.285716 10 H 3.291237 3.285713 2.189682 1.104331 2.185000 11 H 3.353134 3.709429 3.513646 2.214503 1.107147 12 H 2.162645 3.443844 3.879723 3.317159 2.245171 13 H 3.879606 3.299378 2.194958 1.103173 2.195671 14 H 3.453454 2.195672 1.103173 2.194959 3.299389 15 C 2.873713 2.543782 2.927163 2.482037 1.554168 16 C 2.483665 1.554175 2.482048 2.927146 2.543758 17 C 3.240806 3.358680 4.547985 4.547964 3.358642 18 H 3.914371 3.367011 3.405004 2.790450 2.218990 19 H 3.466686 2.218986 2.790464 3.404998 3.366999 20 H 4.320502 4.336078 5.522484 5.522465 4.336047 21 H 2.879133 3.465093 4.736109 4.736086 3.465050 22 O 3.420158 3.490664 4.236644 3.791563 2.483226 23 O 2.931964 2.483245 3.791578 4.236620 3.490621 6 7 8 9 10 6 C 0.000000 7 H 2.162646 0.000000 8 H 3.353128 2.457093 0.000000 9 H 3.291244 3.355211 2.525766 0.000000 10 H 2.780217 4.161494 4.185564 2.313370 0.000000 11 H 2.187514 4.318825 4.815258 4.185560 2.525752 12 H 1.078590 2.619787 4.318822 4.161512 3.355249 13 H 3.453459 4.912591 4.213703 2.916332 1.764894 14 H 3.879612 4.246112 2.556525 1.764894 2.916329 15 C 2.483664 3.868897 3.514807 3.942543 3.455350 16 C 2.873675 3.299507 2.202706 3.455362 3.942528 17 C 3.240763 3.731837 3.910795 5.401287 5.401263 18 H 3.466692 4.935243 4.279571 4.474629 3.784565 19 H 3.914340 4.231106 2.540012 3.784583 4.474626 20 H 4.320464 4.739802 4.777235 6.417706 6.417685 21 H 2.879083 3.140977 3.990493 5.425072 5.425047 22 O 2.931958 4.209454 4.338588 5.183185 4.638608 23 O 3.420097 3.415013 2.773148 4.638627 5.183162 11 12 13 14 15 11 H 0.000000 12 H 2.457084 0.000000 13 H 2.556530 4.246127 0.000000 14 H 4.213716 4.912604 2.329993 0.000000 15 C 2.202703 3.299491 2.716413 3.317987 0.000000 16 C 3.514789 3.868848 3.317966 2.716439 1.557943 17 C 3.910747 3.731754 5.016107 5.016140 2.352722 18 H 2.540030 4.231102 2.564136 3.509295 1.106383 19 H 4.279569 4.935203 3.509286 2.564169 2.249950 20 H 4.777197 4.739723 5.872598 5.872630 3.165908 21 H 3.990430 3.140876 5.395472 5.395506 2.924718 22 O 2.773119 3.414975 4.079124 4.693237 1.444112 23 O 4.338545 4.209367 4.693207 4.079156 2.384824 16 17 18 19 20 16 C 0.000000 17 C 2.352732 0.000000 18 H 2.249952 3.123320 0.000000 19 H 1.106383 3.123325 2.463631 0.000000 20 H 3.165916 1.098934 3.686863 3.686865 0.000000 21 H 2.924726 1.099047 3.868552 3.868557 1.863780 22 O 2.384841 1.439473 2.019026 3.126087 2.054369 23 O 1.444111 1.439474 3.126077 2.019026 2.054368 21 22 23 21 H 0.000000 22 O 2.082479 0.000000 23 O 2.082480 2.312002 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299601 1.1649255 1.0565829 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 387.7805166847 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= 0.000579 0.000000 0.000714 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.113822024657 A.U. after 10 cycles NFock= 9 Conv=0.70D-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=2.14D-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=9.82D-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=5.99D-09 Max=3.33D-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 0.001121406 -0.000105842 0.000068523 2 6 -0.001180874 -0.000244197 -0.000121196 3 6 -0.000756189 -0.000107895 0.001068514 4 6 -0.000754625 0.000108271 0.001068926 5 6 -0.001178850 0.000245132 -0.000120113 6 6 0.001124372 0.000107575 0.000069736 7 1 0.000394298 0.000115764 -0.000148361 8 1 -0.000162810 -0.000002368 -0.000011228 9 1 -0.000149113 0.000027402 0.000168181 10 1 -0.000148852 -0.000027528 0.000168216 11 1 -0.000162679 0.000002415 -0.000011212 12 1 0.000394927 -0.000115837 -0.000148500 13 1 0.000053225 -0.000008416 0.000153217 14 1 0.000053075 0.000008492 0.000153210 15 6 -0.000223907 -0.000018332 -0.000963113 16 6 -0.000225381 0.000018407 -0.000964290 17 6 0.001093563 -0.000000696 0.000534358 18 1 -0.000011224 0.000005810 -0.000072399 19 1 -0.000011452 -0.000005722 -0.000072517 20 1 0.000065479 -0.000000043 0.000173368 21 1 0.000227812 -0.000000015 0.000009894 22 8 0.000219108 0.000043474 -0.000502258 23 8 0.000218691 -0.000045850 -0.000500953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180874 RMS 0.000445062 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 = 0.000000141 at pt 22 Maximum DWI gradient std dev = 0.032244212 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 = 0.25507 NET REACTION COORDINATE UP TO THIS POINT = 4.63049 # 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 0.650910 -0.670815 1.465448 2 6 0 0.768343 -1.302362 0.094110 3 6 0 2.079144 -0.773006 -0.552353 4 6 0 2.079052 0.773394 -0.552147 5 6 0 0.768187 1.302420 0.094458 6 6 0 0.650826 0.670490 1.465626 7 1 0 0.574190 -1.309815 2.330716 8 1 0 0.752281 -2.408451 0.139679 9 1 0 2.945574 -1.155723 0.015691 10 1 0 2.945436 1.156064 0.015998 11 1 0 0.751993 2.408494 0.140326 12 1 0 0.574024 1.309249 2.331066 13 1 0 2.186257 1.165677 -1.577267 14 1 0 2.186398 -1.165003 -1.577578 15 6 0 -0.390416 0.779066 -0.797974 16 6 0 -0.390329 -0.778905 -0.798172 17 6 0 -2.300784 -0.000164 0.326230 18 1 0 -0.374346 1.232933 -1.806727 19 1 0 -0.374222 -1.232513 -1.807042 20 1 0 -3.354828 -0.000188 0.015209 21 1 0 -2.117830 -0.000285 1.410288 22 8 0 -1.679555 1.154873 -0.267765 23 8 0 -1.679421 -1.154988 -0.268042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514335 0.000000 3 C 2.474231 1.554456 0.000000 4 C 2.862868 2.538576 1.546399 0.000000 5 C 2.405623 2.604782 2.538575 1.554456 0.000000 6 C 1.341305 2.405621 2.862868 2.474233 1.514335 7 H 1.078377 2.245030 3.296231 3.862029 3.444162 8 H 2.187994 1.107144 2.216790 3.516117 3.711180 9 H 2.757247 2.183572 1.104467 2.189702 3.284765 10 H 3.271580 3.284767 2.189702 1.104467 2.183572 11 H 3.353850 3.711180 3.516117 2.216790 1.107144 12 H 2.162374 3.444161 3.862031 3.296235 2.245030 13 H 3.871448 3.300788 2.195544 1.102838 2.196426 14 H 3.444118 2.196426 1.102838 2.195544 3.300788 15 C 2.882636 2.543792 2.927112 2.481679 1.553285 16 C 2.493961 1.553286 2.481685 2.927115 2.543789 17 C 3.234206 3.342026 4.533538 4.533530 3.342009 18 H 3.922057 3.368477 3.408351 2.793619 2.219170 19 H 3.474995 2.219169 2.793635 3.408368 3.368483 20 H 4.312642 4.324630 5.517919 5.517914 4.324619 21 H 2.849311 3.428954 4.697196 4.697185 3.428927 22 O 3.430485 3.487286 4.233855 3.788604 2.478793 23 O 2.944462 2.478795 3.788609 4.233850 3.487269 6 7 8 9 10 6 C 0.000000 7 H 2.162373 0.000000 8 H 3.353849 2.457511 0.000000 9 H 3.271580 3.317611 2.528880 0.000000 10 H 2.757252 4.130530 4.187003 2.311787 0.000000 11 H 2.187994 4.319172 4.816945 4.187001 2.528879 12 H 1.078377 2.619064 4.319172 4.130533 3.317619 13 H 3.444120 4.898893 4.216466 2.915987 1.764919 14 H 3.871448 4.230242 2.559654 1.764919 2.915986 15 C 2.493964 3.883631 3.513575 3.941356 3.454357 16 C 2.882626 3.316943 2.200123 3.454362 3.941359 17 C 3.234192 3.741474 3.893051 5.381080 5.381071 18 H 3.474998 4.948103 4.279890 4.477583 3.788032 19 H 3.922053 4.245763 2.538023 3.788046 4.477600 20 H 4.312631 4.744880 4.762727 6.405492 6.405486 21 H 2.849290 3.131937 3.956165 5.377545 5.377531 22 O 2.944477 4.231566 4.333256 5.177935 4.633687 23 O 3.430455 3.443295 2.765968 4.633690 5.177928 11 12 13 14 15 11 H 0.000000 12 H 2.457510 0.000000 13 H 2.559655 4.230245 0.000000 14 H 4.216467 4.898895 2.330680 0.000000 15 C 2.200123 3.316945 2.719561 3.320716 0.000000 16 C 3.513573 3.883619 3.320721 2.719571 1.557971 17 C 3.893025 3.741450 5.011589 5.011600 2.349583 18 H 2.538030 4.245769 2.571743 3.515681 1.106271 19 H 4.279898 4.948096 3.515702 2.571767 2.250539 20 H 4.762708 4.744860 5.882079 5.882087 3.171158 21 H 3.956122 3.131898 5.367506 5.367521 2.909942 22 O 2.765959 3.443307 4.081595 4.695000 1.443687 23 O 4.333236 4.231529 4.695000 4.081610 2.383888 16 17 18 19 20 16 C 0.000000 17 C 2.349586 0.000000 18 H 2.250540 3.127491 0.000000 19 H 1.106271 3.127486 2.465445 0.000000 20 H 3.171158 1.098974 3.704499 3.704488 0.000000 21 H 2.909949 1.099388 3.861314 3.861316 1.864514 22 O 2.383890 1.439745 2.019423 3.126160 2.054454 23 O 1.443687 1.439746 3.126169 2.019424 2.054455 21 22 23 21 H 0.000000 22 O 2.083827 0.000000 23 O 2.083826 2.309860 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281806 1.1669034 1.0586702 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 387.8804639070 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= 0.000820 0.000000 0.001004 Rot= 1.000000 0.000000 -0.000157 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.114008837488 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=9.16D-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=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.96D-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=5.90D-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 0.000103110 -0.000051419 0.000076614 2 6 -0.000131884 0.000002195 0.000036589 3 6 -0.000029385 -0.000020744 0.000178633 4 6 -0.000029074 0.000020680 0.000178822 5 6 -0.000131638 -0.000002011 0.000036615 6 6 0.000103518 0.000051944 0.000076802 7 1 0.000051240 0.000052531 -0.000090970 8 1 -0.000015910 0.000010137 0.000003727 9 1 -0.000026723 0.000005030 0.000015857 10 1 -0.000026722 -0.000005088 0.000015889 11 1 -0.000015881 -0.000010139 0.000003708 12 1 0.000051373 -0.000052694 -0.000091258 13 1 0.000009862 -0.000005624 0.000041677 14 1 0.000009799 0.000005609 0.000041605 15 6 -0.000048847 0.000006857 -0.000127564 16 6 -0.000048928 -0.000006755 -0.000127728 17 6 0.000456851 -0.000000182 0.000506089 18 1 0.000007295 0.000000471 -0.000007648 19 1 0.000007292 -0.000000460 -0.000007672 20 1 0.000189102 -0.000000024 0.000187230 21 1 0.000120954 0.000000011 -0.000160330 22 8 -0.000302701 -0.000197080 -0.000393298 23 8 -0.000302703 0.000196755 -0.000393388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506089 RMS 0.000140398 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 = 0.000000237 at pt 15 Maximum DWI gradient std dev = 0.088399703 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 = 0.24024 NET REACTION COORDINATE UP TO THIS POINT = 4.87073 # 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 0.649338 -0.670836 1.465489 2 6 0 0.765554 -1.302345 0.094018 3 6 0 2.078451 -0.773084 -0.548391 4 6 0 2.078363 0.773467 -0.548183 5 6 0 0.765402 1.302406 0.094363 6 6 0 0.649259 0.670520 1.465666 7 1 0 0.575942 -1.309845 2.330802 8 1 0 0.748874 -2.408416 0.139622 9 1 0 2.942973 -1.155725 0.022575 10 1 0 2.942839 1.156054 0.022889 11 1 0 0.748593 2.408463 0.140260 12 1 0 0.575787 1.309291 2.331148 13 1 0 2.189028 1.165728 -1.572850 14 1 0 2.189157 -1.165056 -1.573164 15 6 0 -0.390713 0.779401 -0.801500 16 6 0 -0.390626 -0.779237 -0.801701 17 6 0 -2.285006 -0.000170 0.343050 18 1 0 -0.372324 1.233776 -1.809818 19 1 0 -0.372193 -1.233350 -1.810137 20 1 0 -3.349249 -0.000197 0.069242 21 1 0 -2.063679 -0.000293 1.420260 22 8 0 -1.683378 1.152262 -0.276891 23 8 0 -1.683246 -1.152379 -0.277179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514345 0.000000 3 C 2.471543 1.554512 0.000000 4 C 2.860593 2.538678 1.546551 0.000000 5 C 2.405647 2.604751 2.538678 1.554512 0.000000 6 C 1.341356 2.405647 2.860595 2.471543 1.514345 7 H 1.078187 2.244818 3.291716 3.858240 3.444040 8 H 2.187925 1.107136 2.217081 3.516390 3.711135 9 H 2.752795 2.183520 1.104452 2.189771 3.284719 10 H 3.267838 3.284716 2.189771 1.104452 2.183520 11 H 3.353828 3.711135 3.516390 2.217082 1.107136 12 H 2.162332 3.444039 3.858242 3.291715 2.244818 13 H 3.869769 3.300927 2.195617 1.102751 2.196586 14 H 3.442195 2.196586 1.102751 2.195617 3.300923 15 C 2.885157 2.544125 2.927634 2.482044 1.553289 16 C 2.496683 1.553289 2.482045 2.927639 2.544125 17 C 3.212481 3.326197 4.520157 4.520155 3.326190 18 H 3.924153 3.369164 3.409543 2.794544 2.219242 19 H 3.477021 2.219242 2.794549 3.409555 3.369169 20 H 4.288119 4.315994 5.517133 5.517132 4.315989 21 H 2.795020 3.385087 4.650810 4.650804 3.385074 22 O 3.435279 3.487110 4.234623 3.790486 2.481310 23 O 2.951224 2.481310 3.790486 4.234623 3.487103 6 7 8 9 10 6 C 0.000000 7 H 2.162332 0.000000 8 H 3.353828 2.457241 0.000000 9 H 3.267844 3.309759 2.529231 0.000000 10 H 2.752791 4.124236 4.187190 2.311779 0.000000 11 H 2.187925 4.319039 4.816879 4.187193 2.529233 12 H 1.078187 2.619136 4.319039 4.124244 3.309755 13 H 3.442194 4.895816 4.216766 2.915983 1.764854 14 H 3.869769 4.226627 2.560077 1.764854 2.915986 15 C 2.496685 3.887246 3.513765 3.941735 3.454570 16 C 2.885154 3.320900 2.199721 3.454571 3.941737 17 C 3.212476 3.721751 3.878847 5.363747 5.363741 18 H 3.477022 4.951156 4.280533 4.478680 3.788821 19 H 3.924152 4.248787 2.537545 3.788824 4.478691 20 H 4.288115 4.715608 4.753850 6.397616 6.397612 21 H 2.795010 3.084090 3.917850 5.324952 5.324942 22 O 2.951233 4.238698 4.332178 5.178766 4.635922 23 O 3.435265 3.454025 2.768855 4.635922 5.178761 11 12 13 14 15 11 H 0.000000 12 H 2.457241 0.000000 13 H 2.560076 4.226625 0.000000 14 H 4.216762 4.895816 2.330784 0.000000 15 C 2.199721 3.320902 2.720165 3.321462 0.000000 16 C 3.513765 3.887242 3.321472 2.720164 1.558638 17 C 3.878835 3.721741 5.004695 5.004694 2.346501 18 H 2.537547 4.248790 2.573191 3.517326 1.106120 19 H 4.280538 4.951155 3.517348 2.573195 2.251412 20 H 4.753840 4.715601 5.893078 5.893075 3.181022 21 H 3.917828 3.084073 5.329525 5.329528 2.888417 22 O 2.768852 3.454035 4.083531 4.695403 1.444030 23 O 4.332169 4.238682 4.695412 4.083533 2.382714 16 17 18 19 20 16 C 0.000000 17 C 2.346503 0.000000 18 H 2.251412 3.133020 0.000000 19 H 1.106120 3.133017 2.467126 0.000000 20 H 3.181021 1.098902 3.730367 3.730361 0.000000 21 H 2.888420 1.099713 3.849287 3.849288 1.864924 22 O 2.382713 1.440272 2.018755 3.124291 2.055017 23 O 1.444030 1.440272 3.124297 2.018756 2.055018 21 22 23 21 H 0.000000 22 O 2.086464 0.000000 23 O 2.086464 2.304641 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267699 1.1685146 1.0611532 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 387.9884031430 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= 0.000697 0.000000 0.000951 Rot= 1.000000 0.000000 -0.000210 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.114056310866 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=6.62D-06 Max=5.00D-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=3.38D-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 -0.000015502 -0.000008004 -0.000003188 2 6 -0.000013974 -0.000001376 -0.000009697 3 6 0.000000836 -0.000001631 0.000021509 4 6 0.000000847 0.000001602 0.000021472 5 6 -0.000013931 0.000001396 -0.000009736 6 6 -0.000015461 0.000008069 -0.000003197 7 1 -0.000001759 0.000000741 -0.000002443 8 1 -0.000000594 0.000000613 -0.000000564 9 1 -0.000003567 0.000000733 0.000001575 10 1 -0.000003573 -0.000000736 0.000001565 11 1 -0.000000587 -0.000000610 -0.000000569 12 1 -0.000001753 -0.000000739 -0.000002455 13 1 0.000000925 -0.000000850 0.000005031 14 1 0.000000926 0.000000837 0.000005023 15 6 -0.000032570 0.000007592 -0.000035387 16 6 -0.000032579 -0.000007588 -0.000035424 17 6 0.000048187 -0.000000103 0.000033593 18 1 0.000004067 -0.000003669 -0.000000849 19 1 0.000004079 0.000003679 -0.000000844 20 1 0.000384673 -0.000000003 0.000094561 21 1 -0.000056884 0.000000020 -0.000373188 22 8 -0.000125866 -0.000215283 0.000146635 23 8 -0.000125942 0.000215308 0.000146579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384673 RMS 0.000083173 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 = 0.000000807 at pt 23 Maximum DWI gradient std dev = 0.430336629 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 = 0.25105 NET REACTION COORDINATE UP TO THIS POINT = 5.12178 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000319 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 -5.12178 2 -0.10785 -4.87073 3 -0.10767 -4.63049 4 -0.10712 -4.37542 5 -0.10601 -4.12223 6 -0.10389 -3.86699 7 -0.10037 -3.60977 8 -0.09540 -3.35209 9 -0.08915 -3.09428 10 -0.08185 -2.83644 11 -0.07370 -2.57858 12 -0.06492 -2.32071 13 -0.05571 -2.06285 14 -0.04628 -1.80499 15 -0.03682 -1.54714 16 -0.02759 -1.28929 17 -0.01890 -1.03144 18 -0.01118 -0.77360 19 -0.00505 -0.51574 20 -0.00122 -0.25789 21 0.00000 0.00000 22 -0.00096 0.25780 23 -0.00328 0.51557 24 -0.00630 0.77336 25 -0.00962 1.03116 26 -0.01298 1.28897 27 -0.01627 1.54680 28 -0.01940 1.80464 29 -0.02234 2.06249 30 -0.02508 2.32035 31 -0.02760 2.57822 32 -0.02991 2.83610 33 -0.03201 3.09397 34 -0.03392 3.35185 35 -0.03565 3.60973 36 -0.03721 3.86760 37 -0.03860 4.12548 38 -0.03986 4.38334 39 -0.04098 4.64121 40 -0.04198 4.89906 41 -0.04288 5.15692 42 -0.04368 5.41477 43 -0.04440 5.67262 44 -0.04505 5.93047 45 -0.04563 6.18833 46 -0.04615 6.44619 47 -0.04661 6.70407 48 -0.04704 6.96195 49 -0.04741 7.21983 50 -0.04776 7.47772 51 -0.04806 7.73562 52 -0.04833 7.99352 53 -0.04858 8.25142 54 -0.04880 8.50932 55 -0.04899 8.76722 56 -0.04916 9.02512 57 -0.04931 9.28302 58 -0.04945 9.54092 59 -0.04956 9.79883 60 -0.04966 10.05673 61 -0.04975 10.31464 62 -0.04983 10.57255 63 -0.04989 10.83045 64 -0.04994 11.08836 65 -0.04999 11.34627 66 -0.05003 11.60417 -------------------------------------------------------------------------- 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 0.649338 -0.670836 1.465489 2 6 0 0.765554 -1.302345 0.094018 3 6 0 2.078451 -0.773084 -0.548391 4 6 0 2.078363 0.773467 -0.548183 5 6 0 0.765402 1.302406 0.094363 6 6 0 0.649259 0.670520 1.465666 7 1 0 0.575942 -1.309845 2.330802 8 1 0 0.748874 -2.408416 0.139622 9 1 0 2.942973 -1.155725 0.022575 10 1 0 2.942839 1.156054 0.022889 11 1 0 0.748593 2.408463 0.140260 12 1 0 0.575787 1.309291 2.331148 13 1 0 2.189028 1.165728 -1.572850 14 1 0 2.189157 -1.165056 -1.573164 15 6 0 -0.390713 0.779401 -0.801500 16 6 0 -0.390626 -0.779237 -0.801701 17 6 0 -2.285006 -0.000170 0.343050 18 1 0 -0.372324 1.233776 -1.809818 19 1 0 -0.372193 -1.233350 -1.810137 20 1 0 -3.349249 -0.000197 0.069242 21 1 0 -2.063679 -0.000293 1.420260 22 8 0 -1.683378 1.152262 -0.276891 23 8 0 -1.683246 -1.152379 -0.277179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514345 0.000000 3 C 2.471543 1.554512 0.000000 4 C 2.860593 2.538678 1.546551 0.000000 5 C 2.405647 2.604751 2.538678 1.554512 0.000000 6 C 1.341356 2.405647 2.860595 2.471543 1.514345 7 H 1.078187 2.244818 3.291716 3.858240 3.444040 8 H 2.187925 1.107136 2.217081 3.516390 3.711135 9 H 2.752795 2.183520 1.104452 2.189771 3.284719 10 H 3.267838 3.284716 2.189771 1.104452 2.183520 11 H 3.353828 3.711135 3.516390 2.217082 1.107136 12 H 2.162332 3.444039 3.858242 3.291715 2.244818 13 H 3.869769 3.300927 2.195617 1.102751 2.196586 14 H 3.442195 2.196586 1.102751 2.195617 3.300923 15 C 2.885157 2.544125 2.927634 2.482044 1.553289 16 C 2.496683 1.553289 2.482045 2.927639 2.544125 17 C 3.212481 3.326197 4.520157 4.520155 3.326190 18 H 3.924153 3.369164 3.409543 2.794544 2.219242 19 H 3.477021 2.219242 2.794549 3.409555 3.369169 20 H 4.288119 4.315994 5.517133 5.517132 4.315989 21 H 2.795020 3.385087 4.650810 4.650804 3.385074 22 O 3.435279 3.487110 4.234623 3.790486 2.481310 23 O 2.951224 2.481310 3.790486 4.234623 3.487103 6 7 8 9 10 6 C 0.000000 7 H 2.162332 0.000000 8 H 3.353828 2.457241 0.000000 9 H 3.267844 3.309759 2.529231 0.000000 10 H 2.752791 4.124236 4.187190 2.311779 0.000000 11 H 2.187925 4.319039 4.816879 4.187193 2.529233 12 H 1.078187 2.619136 4.319039 4.124244 3.309755 13 H 3.442194 4.895816 4.216766 2.915983 1.764854 14 H 3.869769 4.226627 2.560077 1.764854 2.915986 15 C 2.496685 3.887246 3.513765 3.941735 3.454570 16 C 2.885154 3.320900 2.199721 3.454571 3.941737 17 C 3.212476 3.721751 3.878847 5.363747 5.363741 18 H 3.477022 4.951156 4.280533 4.478680 3.788821 19 H 3.924152 4.248787 2.537545 3.788824 4.478691 20 H 4.288115 4.715608 4.753850 6.397616 6.397612 21 H 2.795010 3.084090 3.917850 5.324952 5.324942 22 O 2.951233 4.238698 4.332178 5.178766 4.635922 23 O 3.435265 3.454025 2.768855 4.635922 5.178761 11 12 13 14 15 11 H 0.000000 12 H 2.457241 0.000000 13 H 2.560076 4.226625 0.000000 14 H 4.216762 4.895816 2.330784 0.000000 15 C 2.199721 3.320902 2.720165 3.321462 0.000000 16 C 3.513765 3.887242 3.321472 2.720164 1.558638 17 C 3.878835 3.721741 5.004695 5.004694 2.346501 18 H 2.537547 4.248790 2.573191 3.517326 1.106120 19 H 4.280538 4.951155 3.517348 2.573195 2.251412 20 H 4.753840 4.715601 5.893078 5.893075 3.181022 21 H 3.917828 3.084073 5.329525 5.329528 2.888417 22 O 2.768852 3.454035 4.083531 4.695403 1.444030 23 O 4.332169 4.238682 4.695412 4.083533 2.382714 16 17 18 19 20 16 C 0.000000 17 C 2.346503 0.000000 18 H 2.251412 3.133020 0.000000 19 H 1.106120 3.133017 2.467126 0.000000 20 H 3.181021 1.098902 3.730367 3.730361 0.000000 21 H 2.888420 1.099713 3.849287 3.849288 1.864924 22 O 2.382713 1.440272 2.018755 3.124291 2.055017 23 O 1.444030 1.440272 3.124297 2.018756 2.055018 21 22 23 21 H 0.000000 22 O 2.086464 0.000000 23 O 2.086464 2.304641 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267699 1.1685146 1.0611532 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80242 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63756 -0.61710 -0.58682 Alpha occ. eigenvalues -- -0.55831 -0.53877 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47210 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38062 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03703 0.06154 0.08177 0.11362 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20017 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159087 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122502 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.271158 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271158 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122502 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159088 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 H 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854599 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858974 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858614 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858614 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858974 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854599 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 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 H 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 0.867850 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867850 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.899112 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899112 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.773299 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862706 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 H 0.862706 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.865739 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.883922 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483917 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483917 Mulliken charges: 1 1 C -0.159087 2 C -0.122502 3 C -0.271158 4 C -0.271158 5 C -0.122502 6 C -0.159088 7 H 0.145401 8 H 0.141026 9 H 0.141386 10 H 0.141386 11 H 0.141026 12 H 0.145401 13 H 0.132150 14 H 0.132150 15 C 0.100888 16 C 0.100888 17 C 0.226701 18 H 0.137294 19 H 0.137294 20 H 0.134261 21 H 0.116078 22 O -0.483917 23 O -0.483917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013686 2 C 0.018524 3 C 0.002378 4 C 0.002378 5 C 0.018524 6 C -0.013688 15 C 0.238182 16 C 0.238182 17 C 0.477040 22 O -0.483917 23 O -0.483917 APT charges: 1 1 C -0.159087 2 C -0.122502 3 C -0.271158 4 C -0.271158 5 C -0.122502 6 C -0.159088 7 H 0.145401 8 H 0.141026 9 H 0.141386 10 H 0.141386 11 H 0.141026 12 H 0.145401 13 H 0.132150 14 H 0.132150 15 C 0.100888 16 C 0.100888 17 C 0.226701 18 H 0.137294 19 H 0.137294 20 H 0.134261 21 H 0.116078 22 O -0.483917 23 O -0.483917 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013686 2 C 0.018524 3 C 0.002378 4 C 0.002378 5 C 0.018524 6 C -0.013688 15 C 0.238182 16 C 0.238182 17 C 0.477040 22 O -0.483917 23 O -0.483917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2728 Y= 0.0001 Z= -0.0529 Tot= 2.2734 N-N= 3.879884031430D+02 E-N=-6.995790119424D+02 KE=-3.767441236631D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.560 0.000 61.820 -5.064 0.002 43.106 This type of calculation cannot be archived. AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 6 minutes 53.3 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Wed Nov 15 18:15:12 2017.