Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040706/Gau-41933.inp" -scrdir="/home/scan-user-1/run/10040706/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 41934. 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.478729.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 0.10802 -0.37037 0. C 0.10661 2.34296 -0.00081 C -0.98289 0.21421 -0.86525 H -0.92052 -0.17201 -1.8994 H -1.9562 -0.15152 -0.47298 C -0.98344 1.75678 -0.86597 H -0.92084 2.14208 -1.90046 H -1.95721 2.12219 -0.47455 H 0.26079 3.4163 -0.10347 H 0.26274 -1.44377 -0.10158 C 1.72042 1.68546 -1.24753 H 1.39277 2.39992 -1.97825 C 1.72043 0.28612 -1.24674 H 1.39354 -0.42885 -1.97739 O 2.84693 2.15052 -0.53567 O 2.84734 -0.17798 -0.53466 C 3.50192 0.9866 0.03683 H 3.33559 0.9871 1.12201 H 4.54747 0.98665 -0.29568 C 0.4971 1.69086 1.16094 H 0.95869 2.23675 1.97848 C 0.49772 0.28289 1.16147 H 0.95964 -0.26203 1.97945 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 0.108025 -0.370370 0.000000 2 6 0 0.106607 2.342963 -0.000807 3 6 0 -0.982890 0.214211 -0.865247 4 1 0 -0.920523 -0.172014 -1.899400 5 1 0 -1.956199 -0.151519 -0.472976 6 6 0 -0.983438 1.756779 -0.865972 7 1 0 -0.920842 2.142082 -1.900464 8 1 0 -1.957212 2.122194 -0.474552 9 1 0 0.260793 3.416302 -0.103474 10 1 0 0.262740 -1.443769 -0.101582 11 6 0 1.720423 1.685461 -1.247528 12 1 0 1.392768 2.399923 -1.978249 13 6 0 1.720430 0.286124 -1.246741 14 1 0 1.393539 -0.428847 -1.977391 15 8 0 2.846928 2.150522 -0.535670 16 8 0 2.847345 -0.177979 -0.534655 17 6 0 3.501916 0.986604 0.036827 18 1 0 3.335593 0.987097 1.122013 19 1 0 4.547469 0.986646 -0.295681 20 6 0 0.497102 1.690857 1.160936 21 1 0 0.958686 2.236751 1.978483 22 6 0 0.497717 0.282889 1.161467 23 1 0 0.959640 -0.262034 1.979449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713333 0.000000 3 C 1.510127 2.542803 0.000000 4 H 2.169096 3.314327 1.105682 0.000000 5 H 2.128996 3.271170 1.111290 1.762876 0.000000 6 C 2.542826 1.510073 1.542568 2.189104 2.177685 7 H 3.314023 2.169032 2.189112 2.314096 2.893146 8 H 3.271587 2.128972 2.177693 2.892802 2.273714 9 H 3.791165 1.089206 3.518584 4.182926 4.216744 10 H 1.089239 3.791289 2.209904 2.499924 2.594520 11 C 2.895271 2.142668 3.101389 3.293895 4.182341 12 H 3.638483 2.359604 3.414654 3.460114 4.471161 13 C 2.141307 2.896094 2.731053 2.758711 3.782571 14 H 2.359246 3.639507 2.701445 2.329577 3.682515 15 O 3.760775 2.798655 4.304117 4.631158 5.326664 16 O 2.797632 3.761886 3.864428 4.007417 4.804013 17 C 3.655302 3.656398 4.639376 4.964810 5.598772 18 H 3.676795 3.677696 4.816207 5.346681 5.643004 19 H 4.651622 4.652720 5.613015 5.814924 6.604888 20 C 2.397459 1.388299 2.911405 3.853000 3.476018 21 H 3.381582 2.157524 3.993393 4.936755 4.495558 22 C 1.388385 2.397447 2.510873 3.404005 2.980238 23 H 2.157592 3.381581 3.477431 4.311448 3.811656 6 7 8 9 10 6 C 0.000000 7 H 1.105690 0.000000 8 H 1.111294 1.762862 0.000000 9 H 2.209871 2.499814 2.594602 0.000000 10 H 3.518630 4.182723 4.217035 4.860072 0.000000 11 C 2.731581 2.758824 3.783283 2.536768 3.637322 12 H 2.701324 2.329232 3.682473 2.414368 4.424117 13 C 3.101405 3.293668 4.182401 3.638078 2.535504 14 H 3.415001 3.460051 4.471450 4.424912 2.414008 15 O 3.864691 4.007346 4.804612 2.911544 4.448077 16 O 4.304411 4.631128 5.327117 4.449160 2.910319 17 C 4.639678 4.964777 5.599389 4.053146 4.051929 18 H 4.816485 5.346643 5.643691 4.105758 4.104719 19 H 5.613312 5.814876 6.605478 4.931102 4.929857 20 C 2.510916 3.403871 2.980693 2.152147 3.387441 21 H 3.477520 4.311359 3.812213 2.492577 4.284535 22 C 2.911474 3.852834 3.476532 3.387401 2.152174 23 H 3.993442 4.936569 4.496075 4.284520 2.492560 11 12 13 14 15 11 C 0.000000 12 H 1.073204 0.000000 13 C 1.399337 2.260666 0.000000 14 H 2.260498 2.828770 1.073262 0.000000 15 O 1.411395 2.063448 2.291419 3.293030 0.000000 16 O 2.291408 3.293226 1.411522 2.063486 2.328501 17 C 2.304710 3.241374 2.304758 3.241270 1.453089 18 H 2.951476 3.922024 2.951459 3.922088 2.083330 19 H 3.063747 3.844545 3.063886 3.844352 2.074618 20 C 2.701341 3.340580 3.044128 3.891766 2.934527 21 H 3.360255 3.983815 3.845422 4.789932 3.145450 22 C 3.043924 3.891114 2.700834 3.340882 3.447770 23 H 3.845115 4.789258 3.359699 3.984053 3.963345 16 17 18 19 20 16 O 0.000000 17 C 1.453034 0.000000 18 H 2.083348 1.097858 0.000000 19 H 2.074580 1.097152 1.865074 0.000000 20 C 3.448365 3.284585 2.924692 4.361550 0.000000 21 H 3.964066 3.435246 2.818663 4.428764 1.086022 22 C 2.934277 3.284089 2.924210 4.361083 1.407968 23 H 3.145030 3.434537 2.817921 4.428085 2.167415 21 22 23 21 H 0.000000 22 C 2.167391 0.000000 23 H 2.498785 1.086006 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533720 1.0814050 0.9942660 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 382.1406011995 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) = -0.615375853101E-02 A.U. after 18 cycles NFock= 17 Conv=0.55D-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=8.36D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.43D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.19D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=6.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.19D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60249 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46173 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 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 4.096509 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096827 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.264596 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.870732 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857816 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264512 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870739 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857826 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867934 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867946 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.993881 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825314 13 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.993827 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.825344 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.425811 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.425951 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.786554 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873672 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 0.871903 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.174317 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.856699 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.174614 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.856678 Mulliken charges: 1 1 C -0.096509 2 C -0.096827 3 C -0.264596 4 H 0.129268 5 H 0.142184 6 C -0.264512 7 H 0.129261 8 H 0.142174 9 H 0.132066 10 H 0.132054 11 C 0.006119 12 H 0.174686 13 C 0.006173 14 H 0.174656 15 O -0.425811 16 O -0.425951 17 C 0.213446 18 H 0.126328 19 H 0.128097 20 C -0.174317 21 H 0.143301 22 C -0.174614 23 H 0.143322 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035545 2 C 0.035240 3 C 0.006856 6 C 0.006924 11 C 0.180805 13 C 0.180829 15 O -0.425811 16 O -0.425951 17 C 0.467871 20 C -0.031016 22 C -0.031292 APT charges: 1 1 C -0.096509 2 C -0.096827 3 C -0.264596 4 H 0.129268 5 H 0.142184 6 C -0.264512 7 H 0.129261 8 H 0.142174 9 H 0.132066 10 H 0.132054 11 C 0.006119 12 H 0.174686 13 C 0.006173 14 H 0.174656 15 O -0.425811 16 O -0.425951 17 C 0.213446 18 H 0.126328 19 H 0.128097 20 C -0.174317 21 H 0.143301 22 C -0.174614 23 H 0.143322 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035545 2 C 0.035240 3 C 0.006856 6 C 0.006924 11 C 0.180805 13 C 0.180829 15 O -0.425811 16 O -0.425951 17 C 0.467871 20 C -0.031016 22 C -0.031292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1531 Y= -0.0002 Z= -0.8205 Tot= 1.4152 N-N= 3.821406011995D+02 E-N=-6.880737551891D+02 KE=-3.752890448795D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.132 -0.007 83.071 -0.867 -0.020 68.596 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008459 -0.000008826 -0.000004306 2 6 0.000004480 0.000010014 -0.000023008 3 6 0.000002104 0.000003353 0.000001594 4 1 0.000002518 0.000002678 -0.000000519 5 1 -0.000000462 -0.000003225 -0.000002973 6 6 -0.000003599 -0.000002805 -0.000000822 7 1 0.000002046 -0.000003618 -0.000000435 8 1 -0.000000750 0.000002002 -0.000002408 9 1 -0.000004009 0.000003709 0.000002648 10 1 -0.000001748 0.000000031 0.000001323 11 6 -0.000010774 0.000024810 0.000012874 12 1 -0.000003708 0.000000198 -0.000007627 13 6 -0.000001090 -0.000025528 -0.000001713 14 1 -0.000002419 -0.000000196 -0.000000594 15 8 0.000005604 0.000001791 0.000004234 16 8 -0.000004105 -0.000000155 -0.000002165 17 6 -0.000002491 0.000002063 0.000004329 18 1 0.000000392 -0.000000126 0.000000320 19 1 0.000000016 0.000000096 -0.000000569 20 6 0.000018186 -0.000036383 0.000014752 21 1 -0.000003141 -0.000000258 0.000001599 22 6 0.000013157 0.000030267 0.000002764 23 1 -0.000001746 0.000000109 0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036383 RMS 0.000009073 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 0.2579 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015286 -1.352627 0.274498 2 6 0 -1.016723 1.352857 0.273714 3 6 0 -2.119335 -0.772083 -0.578017 4 1 0 -2.060081 -1.157794 -1.612861 5 1 0 -3.090349 -1.138558 -0.182579 6 6 0 -2.119883 0.770707 -0.578742 7 1 0 -2.060397 1.155494 -1.613927 8 1 0 -3.091370 1.136870 -0.184162 9 1 0 -0.873391 2.429052 0.183711 10 1 0 -0.871468 -2.428889 0.185617 11 6 0 0.571976 0.706311 -0.948849 12 1 0 0.271696 1.406958 -1.706797 13 6 0 0.571964 -0.707091 -0.948041 14 1 0 0.272477 -1.408238 -1.705938 15 8 0 1.711132 1.163929 -0.249120 16 8 0 1.711552 -1.163752 -0.248103 17 6 0 2.365337 0.000420 0.323590 18 1 0 2.199704 0.000917 1.408906 19 1 0 3.410903 0.000463 -0.009073 20 6 0 -0.637238 0.699051 1.451264 21 1 0 -0.187706 1.253123 2.270059 22 6 0 -0.636626 -0.697666 1.451791 23 1 0 -0.186754 -1.250779 2.271024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.705484 0.000000 3 C 1.510872 2.540978 0.000000 4 H 2.166029 3.309249 1.105978 0.000000 5 H 2.135563 3.273420 1.110650 1.762818 0.000000 6 C 2.541004 1.510809 1.542790 2.189085 2.178082 7 H 3.308938 2.165963 2.189094 2.313288 2.893481 8 H 3.273849 2.135524 2.178090 2.893133 2.275429 9 H 3.785428 1.089422 3.518504 4.183463 4.216267 10 H 1.089460 3.785560 2.210275 2.502601 2.593059 11 C 2.873187 2.106334 3.092947 3.292951 4.171731 12 H 3.632790 2.363339 3.426280 3.467559 4.483998 13 C 2.104918 2.874021 2.717394 2.751869 3.766249 14 H 2.362954 3.633827 2.719864 2.347810 3.701614 15 O 3.747077 2.783926 4.304509 4.633815 5.325420 16 O 2.782882 3.748212 3.864964 4.010963 4.802414 17 C 3.641670 3.642787 4.639174 4.967457 5.596247 18 H 3.668123 3.669033 4.816585 5.349716 5.640557 19 H 4.637070 4.638190 5.612847 5.817677 6.602556 20 C 2.395221 1.399320 2.911843 3.855026 3.473328 21 H 3.384832 2.163934 3.993017 4.939168 4.490090 22 C 1.399420 2.395200 2.514773 3.410284 2.980991 23 H 2.164014 3.384822 3.475781 4.313069 3.803107 6 7 8 9 10 6 C 0.000000 7 H 1.105987 0.000000 8 H 1.110655 1.762805 0.000000 9 H 2.210245 2.502485 2.593163 0.000000 10 H 3.518551 4.183265 4.216555 4.857941 0.000000 11 C 2.717947 2.751996 3.766993 2.517858 3.633184 12 H 2.719738 2.347449 3.701565 2.435142 4.427390 13 C 3.092945 3.292711 4.171776 3.633910 2.516598 14 H 3.426625 3.467490 4.484288 4.428157 2.434813 15 O 3.865224 4.010885 4.803018 2.909920 4.446027 16 O 4.304806 4.633786 5.325881 4.447092 2.908724 17 C 4.639477 4.967422 5.596872 4.050577 4.049380 18 H 4.816862 5.349675 5.641251 4.103760 4.102741 19 H 5.613145 5.817626 6.603153 4.928527 4.927307 20 C 2.514816 3.410149 2.981454 2.157629 3.382415 21 H 3.475875 4.312986 3.803680 2.491149 4.285982 22 C 2.911913 3.854860 3.473850 3.382373 2.157656 23 H 3.993064 4.938980 4.490612 4.285966 2.491123 11 12 13 14 15 11 C 0.000000 12 H 1.074970 0.000000 13 C 1.413402 2.266071 0.000000 14 H 2.265878 2.815197 1.075038 0.000000 15 O 1.413050 2.062974 2.299328 3.287566 0.000000 16 O 2.299307 3.287784 1.413193 2.063006 2.327681 17 C 2.309443 3.237924 2.309503 3.237802 1.452493 18 H 2.950608 3.924509 2.950595 3.924561 2.083351 19 H 3.072606 3.836029 3.072762 3.835819 2.073764 20 C 2.687526 3.361643 3.032502 3.903354 2.936369 21 H 3.352236 4.006258 3.843918 4.806575 3.155916 22 C 3.032317 3.902714 2.687001 3.361939 3.445375 23 H 3.843625 4.805913 3.351660 4.006483 3.972898 16 17 18 19 20 16 O 0.000000 17 C 1.452433 0.000000 18 H 2.083369 1.097882 0.000000 19 H 2.073723 1.097212 1.864851 0.000000 20 C 3.445968 3.282558 2.921887 4.359823 0.000000 21 H 3.973613 3.446162 2.830076 4.439998 1.086048 22 C 2.936123 3.282064 2.921408 4.359358 1.396718 23 H 3.155493 3.445455 2.829341 4.439322 2.162587 21 22 23 21 H 0.000000 22 C 2.162561 0.000000 23 H 2.503903 1.086030 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9575066 1.0843936 0.9967699 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 382.2993678988 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= -2.146189 -1.863614 0.542327 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) = -0.736954924042E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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=7.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.59D-06 Max=7.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.98D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.14D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010138749 0.002744227 -0.011316088 2 6 0.010137829 -0.002743159 -0.011318233 3 6 -0.000689408 -0.000106854 0.000140201 4 1 -0.000223633 0.000032317 -0.000024971 5 1 0.000088076 -0.000053305 0.000174679 6 6 -0.000695775 0.000106392 0.000137564 7 1 -0.000223827 -0.000033449 -0.000024962 8 1 0.000087229 0.000052155 0.000174823 9 1 0.000008587 -0.000071598 0.000067502 10 1 0.000009133 0.000075255 0.000067276 11 6 -0.010707996 0.007319236 0.009124223 12 1 0.001150266 -0.000728263 -0.000916664 13 6 -0.010711085 -0.007319790 0.009125895 14 1 0.001151532 0.000729010 -0.000908679 15 8 0.000028013 -0.000483376 -0.000688838 16 8 0.000020274 0.000483846 -0.000692646 17 6 -0.000661853 0.000000819 -0.000315863 18 1 -0.000007434 0.000000023 -0.000017206 19 1 -0.000062984 0.000000044 -0.000045894 20 6 0.001388212 -0.005130467 0.003355520 21 1 -0.000802574 0.000160227 0.000282293 22 6 0.001379919 0.005127748 0.003338864 23 1 -0.000801250 -0.000161040 0.000281204 ------------------------------------------------------------------- Cartesian Forces: Max 0.011318233 RMS 0.003935671 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 = 0.000015330 at pt 45 Maximum DWI gradient std dev = 0.025403494 at pt 33 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 0.25787 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003349 -1.349332 0.261415 2 6 0 -1.004779 1.349559 0.260630 3 6 0 -2.120200 -0.772211 -0.577832 4 1 0 -2.063184 -1.157253 -1.613398 5 1 0 -3.089326 -1.139321 -0.180288 6 6 0 -2.120753 0.770834 -0.578560 7 1 0 -2.063510 1.154942 -1.614468 8 1 0 -3.090354 1.137624 -0.181863 9 1 0 -0.873599 2.428589 0.184837 10 1 0 -0.871679 -2.428419 0.186748 11 6 0 0.559525 0.714487 -0.938012 12 1 0 0.287131 1.399188 -1.722413 13 6 0 0.559515 -0.715262 -0.937202 14 1 0 0.287902 -1.400491 -1.721500 15 8 0 1.711202 1.163518 -0.249719 16 8 0 1.711617 -1.163339 -0.248704 17 6 0 2.364532 0.000421 0.323213 18 1 0 2.199601 0.000916 1.408669 19 1 0 3.410079 0.000463 -0.009706 20 6 0 -0.635676 0.693170 1.455041 21 1 0 -0.198820 1.255828 2.274622 22 6 0 -0.635071 -0.691784 1.455557 23 1 0 -0.197850 -1.253495 2.275571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.698891 0.000000 3 C 1.511542 2.539506 0.000000 4 H 2.162191 3.303984 1.106303 0.000000 5 H 2.142547 3.276320 1.109962 1.762695 0.000000 6 C 2.539537 1.511477 1.543045 2.189001 2.178404 7 H 3.303674 2.162124 2.189007 2.312196 2.893582 8 H 3.276741 2.142508 2.178408 2.893239 2.276945 9 H 3.780924 1.089614 3.518637 4.184140 4.215774 10 H 1.089652 3.781044 2.210523 2.505210 2.591226 11 C 2.853164 2.070533 3.085600 3.292137 4.162315 12 H 3.627020 2.367268 3.438064 3.474372 4.496959 13 C 2.069123 2.853998 2.704304 2.744294 3.750571 14 H 2.366832 3.628035 2.738917 2.366105 3.721453 15 O 3.734228 2.769769 4.305154 4.635902 5.324750 16 O 2.768727 3.735356 3.865763 4.013919 4.801490 17 C 3.628811 3.629923 4.639144 4.969440 5.594380 18 H 3.660361 3.661267 4.817114 5.352156 5.638942 19 H 4.623181 4.624296 5.612823 5.819686 6.600794 20 C 2.394105 1.411984 2.912683 3.857092 3.471703 21 H 3.389266 2.171293 3.992635 4.941206 4.485348 22 C 1.412081 2.394079 2.519275 3.416820 2.983228 23 H 2.171368 3.389249 3.474042 4.314257 3.795380 6 7 8 9 10 6 C 0.000000 7 H 1.106311 0.000000 8 H 1.109968 1.762688 0.000000 9 H 2.210503 2.505107 2.591344 0.000000 10 H 3.518679 4.183936 4.216047 4.857009 0.000000 11 C 2.704861 2.744432 3.751323 2.500556 3.631982 12 H 2.738821 2.365760 3.721440 2.458569 4.431514 13 C 3.085602 3.291901 4.162363 3.632710 2.499297 14 H 3.438398 3.474310 4.497235 4.432275 2.458185 15 O 3.866034 4.013859 4.802105 2.910402 4.445648 16 O 4.305449 4.635873 5.325206 4.446712 2.909203 17 C 4.639452 4.969414 5.595008 4.049770 4.048573 18 H 4.817396 5.352125 5.639638 4.103159 4.102135 19 H 5.613125 5.819644 6.601394 4.927834 4.926613 20 C 2.519328 3.416698 2.983695 2.163725 3.377659 21 H 3.474146 4.314193 3.795952 2.489557 4.287847 22 C 2.912754 3.856928 3.472217 3.377626 2.163737 23 H 3.992684 4.941018 4.485868 4.287838 2.489512 11 12 13 14 15 11 C 0.000000 12 H 1.076244 0.000000 13 C 1.429749 2.271927 0.000000 14 H 2.271732 2.799680 1.076307 0.000000 15 O 1.414827 2.062122 2.308426 3.281168 0.000000 16 O 2.308396 3.281391 1.414970 2.062118 2.326858 17 C 2.314871 3.233687 2.314937 3.233542 1.451856 18 H 2.950583 3.926370 2.950576 3.926384 2.083369 19 H 3.081759 3.826566 3.081919 3.826343 2.072797 20 C 2.675006 3.383231 3.022414 3.914948 2.938583 21 H 3.345019 4.029018 3.843966 4.823061 3.166860 22 C 3.022223 3.914348 2.674487 3.383465 3.443125 23 H 3.843655 4.822428 3.344429 4.029161 3.982904 16 17 18 19 20 16 O 0.000000 17 C 1.451800 0.000000 18 H 2.083387 1.097915 0.000000 19 H 2.072759 1.097272 1.864684 0.000000 20 C 3.443712 3.280576 2.918931 4.358149 0.000000 21 H 3.983631 3.457574 2.842024 4.451770 1.085882 22 C 2.938335 3.280086 2.918457 4.357687 1.384954 23 H 3.166410 3.456849 2.841274 4.451074 2.157421 21 22 23 21 H 0.000000 22 C 2.157400 0.000000 23 H 2.509324 1.085865 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9604945 1.0870139 0.9989609 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 382.4141166486 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= 0.000035 -0.000001 -0.000188 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) = -0.112058957458E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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=8.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.94D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.99D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.40D-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 0.021212404 0.005905255 -0.022608852 2 6 0.021202656 -0.005909791 -0.022589985 3 6 -0.001429667 -0.000199412 0.000264804 4 1 -0.000489491 0.000087612 -0.000079311 5 1 0.000189376 -0.000130873 0.000378388 6 6 -0.001432305 0.000196717 0.000263704 7 1 -0.000489751 -0.000088281 -0.000079516 8 1 0.000188541 0.000130798 0.000378290 9 1 -0.000002379 -0.000134789 0.000149637 10 1 -0.000005606 0.000134297 0.000151780 11 6 -0.021907828 0.014023401 0.018814790 12 1 0.002286066 -0.001354096 -0.001991646 13 6 -0.021917854 -0.014016664 0.018835092 14 1 0.002284460 0.001353367 -0.001989037 15 8 0.000052291 -0.000991444 -0.001418769 16 8 0.000050750 0.000991606 -0.001417573 17 6 -0.001491397 -0.000000908 -0.000687791 18 1 -0.000018519 0.000000078 -0.000032312 19 1 -0.000130876 -0.000000124 -0.000097215 20 6 0.002619737 -0.008979693 0.006248533 21 1 -0.001692632 0.000391788 0.000634942 22 6 0.002613728 0.008984444 0.006237771 23 1 -0.001691703 -0.000393289 0.000634277 ------------------------------------------------------------------- Cartesian Forces: Max 0.022608852 RMS 0.007938988 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 = 0.000013098 at pt 13 Maximum DWI gradient std dev = 0.010876421 at pt 25 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 0.51569 # 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 -0.991035 -1.345925 0.248391 2 6 0 -0.992470 1.346150 0.247617 3 6 0 -2.120997 -0.772315 -0.577675 4 1 0 -2.066606 -1.156619 -1.613974 5 1 0 -3.087945 -1.140296 -0.177585 6 6 0 -2.121552 0.770936 -0.578404 7 1 0 -2.066933 1.154304 -1.615045 8 1 0 -3.088978 1.138599 -0.179161 9 1 0 -0.873640 2.427893 0.185801 10 1 0 -0.871743 -2.427727 0.187728 11 6 0 0.546899 0.722452 -0.927091 12 1 0 0.302321 1.390575 -1.736772 13 6 0 0.546884 -0.723223 -0.926270 14 1 0 0.303080 -1.391881 -1.735838 15 8 0 1.711210 1.163079 -0.250329 16 8 0 1.711624 -1.162900 -0.249314 17 6 0 2.363635 0.000420 0.322815 18 1 0 2.199465 0.000916 1.408442 19 1 0 3.409158 0.000462 -0.010398 20 6 0 -0.634190 0.688146 1.458587 21 1 0 -0.210567 1.258760 2.279249 22 6 0 -0.633588 -0.686757 1.459097 23 1 0 -0.209591 -1.256437 2.280194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.692075 0.000000 3 C 1.512689 2.538223 0.000000 4 H 2.158956 3.298961 1.106599 0.000000 5 H 2.149598 3.279364 1.109265 1.762559 0.000000 6 C 2.538259 1.512616 1.543252 2.188811 2.178848 7 H 3.298651 2.158885 2.188817 2.310924 2.893777 8 H 3.279791 2.149550 2.178852 2.893434 2.278896 9 H 3.776162 1.090005 3.518541 4.184625 4.215112 10 H 1.090048 3.776282 2.210625 2.507895 2.588915 11 C 2.832875 2.034353 3.078001 3.291371 4.152551 12 H 3.619679 2.369864 3.448778 3.480674 4.508911 13 C 2.032924 2.833712 2.691007 2.736987 3.734496 14 H 2.369390 3.620684 2.757055 2.384452 3.740387 15 O 3.721015 2.755240 4.305662 4.638149 5.323788 16 O 2.754192 3.722149 3.866441 4.017133 4.800158 17 C 3.615522 3.616640 4.638958 4.971612 5.592080 18 H 3.652258 3.653165 4.817566 5.354834 5.636892 19 H 4.608842 4.609964 5.612629 5.821879 6.598608 20 C 2.393608 1.424002 2.913744 3.859482 3.470039 21 H 3.393804 2.178655 3.992121 4.943291 4.480045 22 C 1.424107 2.393573 2.523519 3.423168 2.984676 23 H 2.178735 3.393778 3.472069 4.315438 3.786698 6 7 8 9 10 6 C 0.000000 7 H 1.106607 0.000000 8 H 1.109272 1.762551 0.000000 9 H 2.210610 2.507792 2.589054 0.000000 10 H 3.518583 4.184425 4.215379 4.855620 0.000000 11 C 2.691573 2.737132 3.735262 2.482939 3.630288 12 H 2.756979 2.384115 3.740395 2.480967 4.434135 13 C 3.077998 3.291133 4.152595 3.630994 2.481699 14 H 3.449098 3.480605 4.509172 4.434866 2.480583 15 O 3.866714 4.017075 4.800779 2.910569 4.444933 16 O 4.305957 4.638119 5.324247 4.445977 2.909394 17 C 4.639267 4.971587 5.592712 4.048623 4.047446 18 H 4.817850 5.354804 5.637591 4.102321 4.101313 19 H 5.612933 5.821839 6.599213 4.926791 4.925593 20 C 2.523575 3.423050 2.985148 2.168880 3.373452 21 H 3.472177 4.315383 3.787277 2.487783 4.289732 22 C 2.913815 3.859318 3.470556 3.373419 2.168887 23 H 3.992170 4.943104 4.480569 4.289724 2.487725 11 12 13 14 15 11 C 0.000000 12 H 1.077863 0.000000 13 C 1.445675 2.277029 0.000000 14 H 2.276823 2.782456 1.077935 0.000000 15 O 1.416962 2.060639 2.317474 3.273742 0.000000 16 O 2.317439 3.273974 1.417112 2.060626 2.325980 17 C 2.320372 3.228536 2.320443 3.228380 1.451182 18 H 2.950645 3.927172 2.950641 3.927169 2.083396 19 H 3.090975 3.816440 3.091141 3.816213 2.071780 20 C 2.662256 3.403054 3.012381 3.925473 2.940554 21 H 3.337963 4.050785 3.844131 4.838456 3.178231 22 C 3.012195 3.924897 2.661733 3.403257 3.441237 23 H 3.843821 4.837845 3.337362 4.050887 3.993380 16 17 18 19 20 16 O 0.000000 17 C 1.451125 0.000000 18 H 2.083414 1.097971 0.000000 19 H 2.071742 1.097337 1.864528 0.000000 20 C 3.441822 3.278705 2.916230 4.356545 0.000000 21 H 3.994107 3.469521 2.854598 4.464102 1.085608 22 C 2.940306 3.278216 2.915759 4.356085 1.374903 23 H 3.177770 3.468792 2.853846 4.463401 2.153306 21 22 23 21 H 0.000000 22 C 2.153285 0.000000 23 H 2.515198 1.085591 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9635181 1.0897331 1.0011830 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 382.5403973778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000018 0.000000 -0.000153 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) = -0.173320833902E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.56D-04 Max=5.93D-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=7.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.69D-08 Max=4.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.73D-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 0.030336033 0.008572011 -0.031007877 2 6 0.030325921 -0.008580232 -0.030983691 3 6 -0.001774736 -0.000216153 0.000292854 4 1 -0.000746750 0.000141230 -0.000125181 5 1 0.000340525 -0.000227987 0.000611730 6 6 -0.001778278 0.000212596 0.000291846 7 1 -0.000746821 -0.000142120 -0.000125471 8 1 0.000339237 0.000228186 0.000611304 9 1 0.000032258 -0.000206423 0.000163448 10 1 0.000027290 0.000205849 0.000166642 11 6 -0.030732938 0.018574212 0.026386394 12 1 0.003038784 -0.001940277 -0.002583465 13 6 -0.030741397 -0.018562872 0.026410967 14 1 0.003035845 0.001939809 -0.002579039 15 8 -0.000149047 -0.001448958 -0.001983174 16 8 -0.000151299 0.001448523 -0.001980897 17 6 -0.002325832 -0.000001003 -0.001006438 18 1 -0.000030948 0.000000137 -0.000044960 19 1 -0.000198852 -0.000000192 -0.000147345 20 6 0.003415802 -0.010450654 0.007916209 21 1 -0.002463193 0.000603976 0.000907534 22 6 0.003410465 0.010456390 0.007901985 23 1 -0.002462070 -0.000606048 0.000906626 ------------------------------------------------------------------- Cartesian Forces: Max 0.031007877 RMS 0.010987322 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 = 0.000017664 at pt 28 Maximum DWI gradient std dev = 0.006641069 at pt 24 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 0.77352 # 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 -0.978208 -1.342277 0.235521 2 6 0 -0.979645 1.342497 0.234756 3 6 0 -2.121667 -0.772389 -0.577572 4 1 0 -2.070495 -1.155899 -1.614607 5 1 0 -3.086014 -1.141552 -0.174261 6 6 0 -2.122223 0.771008 -0.578300 7 1 0 -2.070822 1.153579 -1.615680 8 1 0 -3.087054 1.139856 -0.175839 9 1 0 -0.873287 2.426878 0.186396 10 1 0 -0.871415 -2.426715 0.188339 11 6 0 0.534031 0.729972 -0.915985 12 1 0 0.316803 1.381156 -1.749498 13 6 0 0.534014 -0.730737 -0.915156 14 1 0 0.317545 -1.382466 -1.748541 15 8 0 1.711112 1.162611 -0.250950 16 8 0 1.711525 -1.162432 -0.249934 17 6 0 2.362608 0.000420 0.322384 18 1 0 2.199293 0.000917 1.408213 19 1 0 3.408111 0.000461 -0.011161 20 6 0 -0.632814 0.684095 1.461729 21 1 0 -0.223024 1.261942 2.283878 22 6 0 -0.632213 -0.682705 1.462233 23 1 0 -0.222043 -1.259630 2.284818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.684774 0.000000 3 C 1.514394 2.537091 0.000000 4 H 2.156571 3.294249 1.106861 0.000000 5 H 2.156631 3.282466 1.108561 1.762408 0.000000 6 C 2.537134 1.514313 1.543398 2.188510 2.179456 7 H 3.293940 2.156494 2.188517 2.309478 2.894119 8 H 3.282900 2.156577 2.179460 2.893775 2.281409 9 H 3.770935 1.090657 3.518154 4.184878 4.214253 10 H 1.090705 3.771052 2.210553 2.510654 2.586034 11 C 2.811947 1.997651 3.069909 3.290613 4.142159 12 H 3.610324 2.370556 3.457933 3.486264 4.519357 13 C 1.996210 2.812785 2.677375 2.730103 3.717835 14 H 2.370040 3.611314 2.773647 2.402500 3.757740 15 O 3.707231 2.740155 4.305938 4.640646 5.322355 16 O 2.739101 3.708368 3.866890 4.020703 4.798181 17 C 3.601587 3.602708 4.638520 4.974074 5.589118 18 H 3.643609 3.644515 4.817887 5.357868 5.634175 19 H 4.593864 4.594991 5.612179 5.824373 6.595791 20 C 2.393547 1.435008 2.914923 3.862169 3.468089 21 H 3.398239 2.185833 3.991396 4.945431 4.473918 22 C 1.435120 2.393502 2.527314 3.429214 2.984927 23 H 2.185918 3.398203 3.469762 4.316602 3.776684 6 7 8 9 10 6 C 0.000000 7 H 1.106869 0.000000 8 H 1.108568 1.762401 0.000000 9 H 2.210544 2.510549 2.586195 0.000000 10 H 3.518195 4.184683 4.214513 4.853594 0.000000 11 C 2.677947 2.730252 3.718613 2.464808 3.627601 12 H 2.773596 2.402176 3.757775 2.501506 4.434745 13 C 3.069903 3.290373 4.142203 3.628284 2.463590 14 H 3.458234 3.486183 4.519602 4.435444 2.501117 15 O 3.867166 4.020646 4.798808 2.910114 4.443612 16 O 4.306233 4.640616 5.322817 4.444635 2.908965 17 C 4.638830 4.974050 5.589755 4.046876 4.045721 18 H 4.818171 5.357839 5.634880 4.101081 4.100090 19 H 5.612485 5.824334 6.596401 4.925129 4.923954 20 C 2.527373 3.429100 2.985405 2.172923 3.369806 21 H 3.469875 4.316555 3.777272 2.485829 4.291607 22 C 2.914993 3.862005 3.468610 3.369775 2.172924 23 H 3.991444 4.945245 4.474445 4.291600 2.485759 11 12 13 14 15 11 C 0.000000 12 H 1.079802 0.000000 13 C 1.460709 2.281096 0.000000 14 H 2.280879 2.763622 1.079880 0.000000 15 O 1.419496 2.058521 2.326261 3.265305 0.000000 16 O 2.326222 3.265545 1.419652 2.058498 2.325043 17 C 2.325833 3.222491 2.325908 3.222326 1.450464 18 H 2.950681 3.926827 2.950680 3.926807 2.083429 19 H 3.100198 3.805827 3.100369 3.805597 2.070723 20 C 2.648992 3.420475 3.002135 3.934423 2.942148 21 H 3.330954 4.071087 3.844177 4.852372 3.190001 22 C 3.001950 3.933875 2.648466 3.420640 3.439675 23 H 3.843866 4.851785 3.330342 4.071146 4.004305 16 17 18 19 20 16 O 0.000000 17 C 1.450408 0.000000 18 H 2.083447 1.098042 0.000000 19 H 2.070685 1.097419 1.864367 0.000000 20 C 3.440258 3.276899 2.913833 4.354978 0.000000 21 H 4.005032 3.482010 2.867856 4.477018 1.085248 22 C 2.941898 3.276411 2.913363 4.354518 1.366800 23 H 3.189530 3.481277 2.867103 4.476311 2.150413 21 22 23 21 H 0.000000 22 C 2.150393 0.000000 23 H 2.521573 1.085232 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668289 1.0926499 1.0035096 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 382.6900276018 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) = -0.250503383521E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=5.14D-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=6.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.34D-08 Max=3.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.07D-09 Max=5.35D-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 0.037042195 0.010704894 -0.036089078 2 6 0.037039521 -0.010717139 -0.036067267 3 6 -0.001667592 -0.000168906 0.000204313 4 1 -0.000989067 0.000179559 -0.000156178 5 1 0.000537704 -0.000331788 0.000874359 6 6 -0.001672434 0.000164902 0.000203387 7 1 -0.000989060 -0.000180725 -0.000156595 8 1 0.000536021 0.000332293 0.000873715 9 1 0.000141408 -0.000308634 0.000090373 10 1 0.000135379 0.000307980 0.000094112 11 6 -0.036740585 0.020595986 0.031568136 12 1 0.003348777 -0.002416383 -0.002672440 13 6 -0.036740178 -0.020578072 0.031589998 14 1 0.003344107 0.002415371 -0.002666779 15 8 -0.000624198 -0.001818762 -0.002365133 16 8 -0.000628285 0.001817889 -0.002362705 17 6 -0.003114963 -0.000000638 -0.001268334 18 1 -0.000045437 0.000000142 -0.000055147 19 1 -0.000264201 -0.000000249 -0.000190394 20 6 0.003732147 -0.009907458 0.008219014 21 1 -0.003055823 0.000769601 0.001065921 22 6 0.003728906 0.009912352 0.008201952 23 1 -0.003054341 -0.000772215 0.001064772 ------------------------------------------------------------------- Cartesian Forces: Max 0.037042195 RMS 0.012959515 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 = 0.000015454 at pt 45 Maximum DWI gradient std dev = 0.004610165 at pt 35 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.03134 # 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 -0.964895 -1.338386 0.222835 2 6 0 -0.966332 1.338601 0.222077 3 6 0 -2.122162 -0.772432 -0.577524 4 1 0 -2.074894 -1.155141 -1.615269 5 1 0 -3.083444 -1.143078 -0.170212 6 6 0 -2.122720 0.771050 -0.578253 7 1 0 -2.075221 1.152816 -1.616344 8 1 0 -3.084492 1.141386 -0.171793 9 1 0 -0.872404 2.425510 0.186497 10 1 0 -0.870558 -2.425351 0.188455 11 6 0 0.520969 0.736988 -0.904705 12 1 0 0.330198 1.371073 -1.760346 13 6 0 0.520955 -0.737745 -0.903869 14 1 0 0.330920 -1.372387 -1.759364 15 8 0 1.710875 1.162112 -0.251580 16 8 0 1.711287 -1.161934 -0.250563 17 6 0 2.361437 0.000420 0.321921 18 1 0 2.199078 0.000917 1.407974 19 1 0 3.406926 0.000460 -0.011999 20 6 0 -0.631549 0.680918 1.464434 21 1 0 -0.236157 1.265340 2.288416 22 6 0 -0.630949 -0.679526 1.464932 23 1 0 -0.235169 -1.263039 2.289351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.676988 0.000000 3 C 1.516623 2.536093 0.000000 4 H 2.155065 3.289909 1.107076 0.000000 5 H 2.163534 3.285543 1.107856 1.762246 0.000000 6 C 2.536143 1.516534 1.543482 2.188128 2.180224 7 H 3.289604 2.154981 2.188134 2.307958 2.894641 8 H 3.285984 2.163476 2.180228 2.894296 2.284465 9 H 3.765208 1.091540 3.517450 4.184903 4.213166 10 H 1.091593 3.765321 2.210289 2.513420 2.582582 11 C 2.790397 1.960520 3.061297 3.289918 4.131093 12 H 3.598811 2.368976 3.465220 3.491028 4.527962 13 C 1.959077 2.791234 2.663413 2.723737 3.700573 14 H 2.368418 3.599781 2.788243 2.419896 3.773045 15 O 3.692873 2.724507 4.305912 4.643422 5.320341 16 O 2.723452 3.694009 3.867033 4.024629 4.795441 17 C 3.587019 3.588140 4.637776 4.976853 5.585384 18 H 3.634420 3.635322 4.818027 5.361279 5.630669 19 H 4.578261 4.579388 5.611416 5.827198 6.592239 20 C 2.393799 1.445019 2.916118 3.865091 3.465663 21 H 3.402509 2.192779 3.990381 4.947569 4.466808 22 C 1.445137 2.393744 2.530607 3.434942 2.983841 23 H 2.192867 3.402463 3.467046 4.317672 3.765171 6 7 8 9 10 6 C 0.000000 7 H 1.107084 0.000000 8 H 1.107864 1.762239 0.000000 9 H 2.210288 2.513316 2.582766 0.000000 10 H 3.517489 4.184710 4.213418 4.850862 0.000000 11 C 2.663987 2.723885 3.701357 2.446082 3.623773 12 H 2.788222 2.419590 3.773111 2.519581 4.433111 13 C 3.061291 3.289677 4.131139 3.624435 2.444891 14 H 3.465500 3.490934 4.528186 4.433778 2.519182 15 O 3.867312 4.024574 4.796076 2.908851 4.441545 16 O 4.306207 4.643390 5.320806 4.442548 2.907728 17 C 4.638087 4.976830 5.586027 4.044395 4.043262 18 H 4.818313 5.361250 5.631380 4.099348 4.098374 19 H 5.611723 5.827159 6.592856 4.922695 4.921545 20 C 2.530669 3.434832 2.984325 2.175945 3.366623 21 H 3.467165 4.317635 3.765767 2.483721 4.293425 22 C 2.916189 3.864927 3.466188 3.366593 2.175939 23 H 3.990428 4.947384 4.467340 4.293420 2.483637 11 12 13 14 15 11 C 0.000000 12 H 1.081933 0.000000 13 C 1.474733 2.284087 0.000000 14 H 2.283862 2.743460 1.082014 0.000000 15 O 1.422385 2.055799 2.334706 3.255976 0.000000 16 O 2.334665 3.256221 1.422545 2.055768 2.324046 17 C 2.331195 3.215659 2.331271 3.215486 1.449712 18 H 2.950650 3.925340 2.950651 3.925304 2.083467 19 H 3.109363 3.794937 3.109535 3.794708 2.069643 20 C 2.635197 3.435183 2.991610 3.941482 2.943332 21 H 3.323916 4.089550 3.843989 4.864535 3.202057 22 C 2.991422 3.940962 2.634671 3.435307 3.438341 23 H 3.843676 4.863973 3.323298 4.089560 4.015566 16 17 18 19 20 16 O 0.000000 17 C 1.449655 0.000000 18 H 2.083485 1.098122 0.000000 19 H 2.069604 1.097519 1.864194 0.000000 20 C 3.438924 3.275115 2.911707 4.353407 0.000000 21 H 4.016293 3.494943 2.881720 4.490421 1.084818 22 C 2.943078 3.274626 2.911237 4.352946 1.360444 23 H 3.201574 3.494205 2.880966 4.489709 2.148621 21 22 23 21 H 0.000000 22 C 2.148602 0.000000 23 H 2.528379 1.084802 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9705100 1.0957953 1.0059678 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 382.8677129196 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) = -0.337439296560E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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=3.55D-04 Max=4.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=9.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041693383 0.012334297 -0.038692889 2 6 0.041704157 -0.012351503 -0.038678808 3 6 -0.001214953 -0.000089811 0.000055421 4 1 -0.001208337 0.000197455 -0.000170994 5 1 0.000758950 -0.000427866 0.001147945 6 6 -0.001220815 0.000085614 0.000054553 7 1 -0.001208413 -0.000198907 -0.000171574 8 1 0.000757019 0.000428748 0.001147256 9 1 0.000304943 -0.000422625 -0.000043391 10 1 0.000298257 0.000421872 -0.000039400 11 6 -0.040450439 0.020826366 0.034863483 12 1 0.003311282 -0.002755808 -0.002432795 13 6 -0.040436671 -0.020800702 0.034877588 14 1 0.003305110 0.002754119 -0.002426530 15 8 -0.001312973 -0.002105397 -0.002598319 16 8 -0.001319019 0.002104315 -0.002596320 17 6 -0.003839154 -0.000000061 -0.001476984 18 1 -0.000061940 0.000000112 -0.000063462 19 1 -0.000324830 -0.000000268 -0.000226231 20 6 0.003724783 -0.008407065 0.007617530 21 1 -0.003493233 0.000889027 0.001128168 22 6 0.003724227 0.008410194 0.007598941 23 1 -0.003491335 -0.000892105 0.001126810 ------------------------------------------------------------------- Cartesian Forces: Max 0.041704157 RMS 0.014122187 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 = 0.000011427 at pt 45 Maximum DWI gradient std dev = 0.003374003 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.28916 # 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 -0.951146 -1.334276 0.210351 2 6 0 -0.952577 1.334485 0.209595 3 6 0 -2.122445 -0.772446 -0.577530 4 1 0 -2.079817 -1.154399 -1.615925 5 1 0 -3.080174 -1.144852 -0.165366 6 6 0 -2.123005 0.771062 -0.578259 7 1 0 -2.080145 1.152068 -1.617002 8 1 0 -3.081229 1.143163 -0.166950 9 1 0 -0.870890 2.423785 0.186022 10 1 0 -0.869070 -2.423630 0.187996 11 6 0 0.507775 0.743481 -0.893271 12 1 0 0.342214 1.360492 -1.769225 13 6 0 0.507768 -0.744229 -0.892433 14 1 0 0.342910 -1.361814 -1.768218 15 8 0 1.710469 1.161583 -0.252214 16 8 0 1.710879 -1.161405 -0.251197 17 6 0 2.360116 0.000420 0.321427 18 1 0 2.198809 0.000918 1.407722 19 1 0 3.405589 0.000459 -0.012912 20 6 0 -0.630394 0.678471 1.466699 21 1 0 -0.249945 1.268914 2.292781 22 6 0 -0.629794 -0.677079 1.467191 23 1 0 -0.248948 -1.266625 2.293710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.668761 0.000000 3 C 1.519325 2.535214 0.000000 4 H 2.154422 3.285991 1.107235 0.000000 5 H 2.170208 3.288522 1.107163 1.762079 0.000000 6 C 2.535272 1.519230 1.543508 2.187697 2.181141 7 H 3.285691 2.154331 2.187704 2.306468 2.895366 8 H 3.288968 2.170150 2.181146 2.895021 2.288015 9 H 3.758997 1.092613 3.516432 4.184725 4.211838 10 H 1.092670 3.759104 2.209838 2.516145 2.578588 11 C 2.768304 1.923078 3.052177 3.289348 4.119347 12 H 3.585146 2.364928 3.470461 3.494912 4.534517 13 C 1.921644 2.769137 2.649146 2.717954 3.682723 14 H 2.364333 3.586092 2.800548 2.436354 3.785988 15 O 3.677972 2.708316 4.305523 4.646478 5.317654 16 O 2.707266 3.679102 3.866801 4.028884 4.791850 17 C 3.571863 3.572977 4.636679 4.979954 5.580803 18 H 3.624728 3.625623 4.817940 5.365057 5.626282 19 H 4.562073 4.563195 5.610288 5.830354 6.587875 20 C 2.394252 1.454120 2.917232 3.868179 3.462595 21 H 3.406581 2.199467 3.988996 4.949632 4.458581 22 C 1.454243 2.394186 2.533373 3.440349 2.981344 23 H 2.199556 3.406524 3.463845 4.318556 3.752030 6 7 8 9 10 6 C 0.000000 7 H 1.107245 0.000000 8 H 1.107171 1.762073 0.000000 9 H 2.209844 2.516040 2.578794 0.000000 10 H 3.516469 4.184536 4.212083 4.847416 0.000000 11 C 2.649717 2.718099 3.683509 2.426730 3.618761 12 H 2.800559 2.436069 3.786090 2.534799 4.429165 13 C 3.052175 3.289108 4.119401 3.619402 2.425572 14 H 3.470720 3.494806 4.534721 4.429800 2.534388 15 O 3.867084 4.028833 4.792492 2.906651 4.438644 16 O 4.305818 4.646445 5.318123 4.439627 2.905553 17 C 4.636992 4.979931 5.581452 4.041093 4.039983 18 H 4.818227 5.365030 5.626998 4.097059 4.096101 19 H 5.610597 5.830317 6.588498 4.919386 4.918260 20 C 2.533438 3.440245 2.981834 2.178093 3.363789 21 H 3.463969 4.318529 3.752633 2.481478 4.295150 22 C 2.917303 3.868015 3.463124 3.363760 2.178079 23 H 3.989043 4.949448 4.459119 4.295147 2.481379 11 12 13 14 15 11 C 0.000000 12 H 1.084163 0.000000 13 C 1.487709 2.286050 0.000000 14 H 2.285821 2.722306 1.084246 0.000000 15 O 1.425566 2.052562 2.342753 3.245924 0.000000 16 O 2.342714 3.246170 1.425727 2.052524 2.322989 17 C 2.336407 3.208201 2.336482 3.208023 1.448932 18 H 2.950519 3.922803 2.950521 3.922753 2.083508 19 H 3.118403 3.783993 3.118571 3.783767 2.068552 20 C 2.620900 3.447074 2.980770 3.946488 2.944096 21 H 3.316798 4.105963 3.843495 4.874825 3.214303 22 C 2.980576 3.945996 2.620377 3.447156 3.437130 23 H 3.843177 4.874286 3.316176 4.105925 4.027064 16 17 18 19 20 16 O 0.000000 17 C 1.448876 0.000000 18 H 2.083526 1.098207 0.000000 19 H 2.068514 1.097632 1.864006 0.000000 20 C 3.437713 3.273309 2.909802 4.351794 0.000000 21 H 4.027791 3.508238 2.896124 4.504234 1.084332 22 C 2.943837 3.272819 2.909332 4.351331 1.355551 23 H 3.213806 3.507495 2.895367 4.503515 2.147754 21 22 23 21 H 0.000000 22 C 2.147737 0.000000 23 H 2.535539 1.084317 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9746051 1.0991868 1.0085755 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 383.0763140486 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) = -0.429740953866E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=4.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.79D-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=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044673305 0.013471703 -0.039615667 2 6 0.044702135 -0.013495020 -0.039613389 3 6 -0.000528913 -0.000002327 -0.000100956 4 1 -0.001396954 0.000194388 -0.000169231 5 1 0.000985431 -0.000506850 0.001414895 6 6 -0.000535165 -0.000001904 -0.000101828 7 1 -0.001397270 -0.000196116 -0.000170002 8 1 0.000983445 0.000508177 0.001414362 9 1 0.000497310 -0.000529941 -0.000207625 10 1 0.000490204 0.000528990 -0.000203531 11 6 -0.042389618 0.019995022 0.036736055 12 1 0.003037753 -0.002962198 -0.002021869 13 6 -0.042359812 -0.019960755 0.036738948 14 1 0.003030607 0.002959942 -0.002015730 15 8 -0.002145972 -0.002321172 -0.002718793 16 8 -0.002153413 0.002320166 -0.002717532 17 6 -0.004488763 0.000000583 -0.001636024 18 1 -0.000080452 0.000000053 -0.000070194 19 1 -0.000380367 -0.000000250 -0.000256008 20 6 0.003534751 -0.006707739 0.006548644 21 1 -0.003808616 0.000967776 0.001118599 22 6 0.003536660 0.006708702 0.006529770 23 1 -0.003806289 -0.000971230 0.001117107 ------------------------------------------------------------------- Cartesian Forces: Max 0.044702135 RMS 0.014711235 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 = 0.000008360 at pt 45 Maximum DWI gradient std dev = 0.002542822 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.54699 # 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 -0.937019 -1.329982 0.198072 2 6 0 -0.938437 1.330183 0.197314 3 6 0 -2.122483 -0.772432 -0.577581 4 1 0 -2.085257 -1.153722 -1.616534 5 1 0 -3.076159 -1.146836 -0.159680 6 6 0 -2.123045 0.771048 -0.578310 7 1 0 -2.085587 1.151384 -1.617614 8 1 0 -3.077221 1.145154 -0.161265 9 1 0 -0.868682 2.421727 0.184937 10 1 0 -0.866889 -2.421575 0.186926 11 6 0 0.494516 0.749460 -0.881712 12 1 0 0.352656 1.349581 -1.776177 13 6 0 0.494520 -0.750196 -0.880874 14 1 0 0.353326 -1.350911 -1.775147 15 8 0 1.709868 1.161025 -0.252850 16 8 0 1.710276 -1.160847 -0.251833 17 6 0 2.358636 0.000420 0.320901 18 1 0 2.198474 0.000918 1.407454 19 1 0 3.404090 0.000458 -0.013903 20 6 0 -0.629343 0.676605 1.468538 21 1 0 -0.264385 1.272630 2.296907 22 6 0 -0.628742 -0.675212 1.469025 23 1 0 -0.263379 -1.270354 2.297831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.660166 0.000000 3 C 1.522440 2.534446 0.000000 4 H 2.154603 3.282533 1.107335 0.000000 5 H 2.176569 3.291341 1.106489 1.761918 0.000000 6 C 2.534513 1.522341 1.543480 2.187253 2.182191 7 H 3.282241 2.154504 2.187259 2.305106 2.896312 8 H 3.291791 2.176514 2.182196 2.895967 2.291991 9 H 3.752354 1.093840 3.515125 4.184397 4.210268 10 H 1.093900 3.752455 2.209222 2.518798 2.574096 11 C 2.745780 1.885442 3.042587 3.288966 4.106944 12 H 3.569451 2.358382 3.473599 3.497918 4.538936 13 C 1.884033 2.746604 2.634613 2.712799 3.664314 14 H 2.357757 3.570367 2.810415 2.451679 3.796413 15 O 3.662575 2.691614 4.304721 4.649802 5.314223 16 O 2.690575 3.663693 3.866138 4.033427 4.787343 17 C 3.556177 3.557279 4.635191 4.983361 5.575317 18 H 3.614584 3.615467 4.817583 5.369176 5.620944 19 H 4.545352 4.546463 5.608752 5.833823 6.582641 20 C 2.394816 1.462435 2.918181 3.871363 3.458749 21 H 3.410445 2.205889 3.987165 4.951543 4.449125 22 C 1.462559 2.394738 2.535608 3.445443 2.977408 23 H 2.205977 3.410376 3.460084 4.319154 3.737158 6 7 8 9 10 6 C 0.000000 7 H 1.107345 0.000000 8 H 1.106496 1.761911 0.000000 9 H 2.209234 2.518694 2.574323 0.000000 10 H 3.515161 4.184212 4.210506 4.843302 0.000000 11 C 2.635175 2.712937 3.665096 2.406766 3.612600 12 H 2.810460 2.451419 3.796550 2.546985 4.422972 13 C 3.042594 3.288730 4.107009 3.613221 2.405648 14 H 3.473837 3.497798 4.539120 4.423576 2.546562 15 O 3.866423 4.033380 4.787992 2.903437 4.434873 16 O 4.305015 4.649769 5.314694 4.435834 2.902366 17 C 4.635506 4.983340 5.575970 4.036928 4.035842 18 H 4.817872 5.369152 5.621665 4.094180 4.093240 19 H 5.609063 5.833787 6.583270 4.915146 4.914045 20 C 2.535676 3.445345 2.977903 2.179533 3.361202 21 H 3.460213 4.319138 3.737768 2.479116 4.296764 22 C 2.918251 3.871200 3.459281 3.361173 2.179512 23 H 3.987213 4.951360 4.449667 4.296763 2.479002 11 12 13 14 15 11 C 0.000000 12 H 1.086433 0.000000 13 C 1.499657 2.287084 0.000000 14 H 2.286858 2.700492 1.086516 0.000000 15 O 1.428962 2.048927 2.350372 3.235339 0.000000 16 O 2.350339 3.235583 1.429122 2.048884 2.321872 17 C 2.341427 3.200301 2.341499 3.200122 1.448135 18 H 2.950266 3.919368 2.950268 3.919307 2.083554 19 H 3.127254 3.773193 3.127414 3.772975 2.067462 20 C 2.606155 3.456211 2.969608 3.949425 2.944444 21 H 3.309570 4.120276 3.842663 4.883253 3.226669 22 C 2.969405 3.948957 2.605641 3.456252 3.435945 23 H 3.842336 4.882734 3.308949 4.120190 4.038723 16 17 18 19 20 16 O 0.000000 17 C 1.448080 0.000000 18 H 2.083571 1.098294 0.000000 19 H 2.067424 1.097756 1.863804 0.000000 20 C 3.436528 3.271439 2.908064 4.350102 0.000000 21 H 4.039452 3.521840 2.911023 4.518404 1.083806 22 C 2.944181 3.270947 2.907593 4.349637 1.351817 23 H 3.226158 3.521091 2.910262 4.517677 2.147628 21 22 23 21 H 0.000000 22 C 2.147612 0.000000 23 H 2.542984 1.083791 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9791242 1.1028328 1.0113437 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 383.3171317774 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) = -0.524281993301E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.92D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=1.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046244601 0.014127986 -0.039351609 2 6 0.046295032 -0.014158632 -0.039364344 3 6 0.000302296 0.000080154 -0.000232367 4 1 -0.001549898 0.000172668 -0.000151608 5 1 0.001203956 -0.000563952 0.001662112 6 6 0.000296509 -0.000084327 -0.000233334 7 1 -0.001550605 -0.000174645 -0.000152578 8 1 0.001202148 0.000565779 0.001661944 9 1 0.000698002 -0.000618118 -0.000378275 10 1 0.000690598 0.000616842 -0.000374127 11 6 -0.042916231 0.018567541 0.037480292 12 1 0.002620650 -0.003051509 -0.001548024 13 6 -0.042868794 -0.018524161 0.037469549 14 1 0.002613176 0.003048952 -0.001542691 15 8 -0.003062538 -0.002474247 -0.002753238 16 8 -0.003070622 0.002473683 -0.002752969 17 6 -0.005060462 0.000001268 -0.001749946 18 1 -0.000100891 -0.000000026 -0.000075636 19 1 -0.000430841 -0.000000189 -0.000280860 20 6 0.003245922 -0.005164839 0.005286448 21 1 -0.004027197 0.001011780 0.001057157 22 6 0.003249639 0.005163503 0.005268457 23 1 -0.004024450 -0.001015513 0.001055648 ------------------------------------------------------------------- Cartesian Forces: Max 0.046295032 RMS 0.014867284 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 = 0.000006536 at pt 45 Maximum DWI gradient std dev = 0.002017074 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.80481 # 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 -0.922571 -1.325549 0.186000 2 6 0 -0.923970 1.325739 0.185236 3 6 0 -2.122249 -0.772395 -0.577666 4 1 0 -2.091204 -1.153153 -1.617056 5 1 0 -3.071364 -1.148994 -0.153118 6 6 0 -2.122813 0.771009 -0.578396 7 1 0 -2.091538 1.150807 -1.618141 8 1 0 -3.072432 1.147319 -0.154702 9 1 0 -0.865737 2.419376 0.183236 10 1 0 -0.863972 -2.419231 0.185241 11 6 0 0.481255 0.754952 -0.870055 12 1 0 0.361431 1.338471 -1.781335 13 6 0 0.481276 -0.755673 -0.869223 14 1 0 0.362073 -1.339811 -1.780287 15 8 0 1.709048 1.160437 -0.253488 16 8 0 1.709454 -1.160259 -0.252471 17 6 0 2.356988 0.000421 0.320346 18 1 0 2.198060 0.000918 1.407168 19 1 0 3.402411 0.000457 -0.014981 20 6 0 -0.628390 0.675181 1.469978 21 1 0 -0.279508 1.276463 2.300745 22 6 0 -0.627788 -0.673790 1.470458 23 1 0 -0.278491 -1.274201 2.301663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.651288 0.000000 3 C 1.525907 2.533784 0.000000 4 H 2.155560 3.279573 1.107372 0.000000 5 H 2.182541 3.293947 1.105842 1.761774 0.000000 6 C 2.533858 1.525806 1.543405 2.186828 2.183352 7 H 3.279291 2.155455 2.186833 2.303961 2.897488 8 H 3.294398 2.182494 2.183357 2.897147 2.296314 9 H 3.745357 1.095189 3.513574 4.183992 4.208467 10 H 1.095251 3.745450 2.208474 2.521374 2.569157 11 C 2.722951 1.847727 3.032575 3.288833 4.093911 12 H 3.551911 2.349430 3.474657 3.500086 4.541218 13 C 1.846359 2.723762 2.619853 2.708303 3.645375 14 H 2.348787 3.552794 2.817821 2.465777 3.804285 15 O 3.646737 2.674432 4.303460 4.653378 5.309979 16 O 2.673412 3.647834 3.864988 4.038211 4.781863 17 C 3.540021 3.541102 4.633274 4.987051 5.568871 18 H 3.604040 3.604905 4.816913 5.373602 5.614590 19 H 4.528151 4.529241 5.606762 5.837574 6.576479 20 C 2.395425 1.470086 2.918893 3.874585 3.454009 21 H 3.414108 2.212043 3.984816 4.953225 4.438326 22 C 1.470211 2.395336 2.537312 3.450235 2.972017 23 H 2.212127 3.414029 3.455689 4.319368 3.720452 6 7 8 9 10 6 C 0.000000 7 H 1.107382 0.000000 8 H 1.105849 1.761766 0.000000 9 H 2.208492 2.521272 2.569404 0.000000 10 H 3.513610 4.183811 4.208698 4.838608 0.000000 11 C 2.620399 2.708431 3.646145 2.386235 3.605373 12 H 2.817897 2.465544 3.804456 2.556136 4.414675 13 C 3.032593 3.288604 4.093991 3.605974 2.385165 14 H 3.474876 3.499954 4.541384 4.415249 2.555706 15 O 3.865278 4.038170 4.782518 2.899167 4.430229 16 O 4.303753 4.653345 5.310452 4.431166 2.898124 17 C 4.633590 4.987033 5.569528 4.031885 4.030824 18 H 4.817203 5.373583 5.615315 4.090697 4.089775 19 H 5.607074 5.837542 6.577112 4.909943 4.908869 20 C 2.537384 3.450145 2.972514 2.180425 3.358784 21 H 3.455822 4.319364 3.721064 2.476643 4.298268 22 C 2.918964 3.874425 3.454543 3.358756 2.180397 23 H 3.984865 4.953046 4.438873 4.298268 2.476514 11 12 13 14 15 11 C 0.000000 12 H 1.088708 0.000000 13 C 1.510625 2.287302 0.000000 14 H 2.287085 2.678283 1.088790 0.000000 15 O 1.432497 2.045014 2.357547 3.224390 0.000000 16 O 2.357523 3.224631 1.432652 2.044968 2.320695 17 C 2.346219 3.192129 2.346283 3.191953 1.447325 18 H 2.949870 3.915202 2.949870 3.915133 2.083602 19 H 3.135851 3.762691 3.135999 3.762483 2.066378 20 C 2.591028 3.462764 2.958135 3.950371 2.944388 21 H 3.302227 4.132556 3.841492 4.889921 3.239123 22 C 2.957918 3.949925 2.590528 3.462767 3.434702 23 H 3.841155 4.889420 3.301611 4.132425 4.050502 16 17 18 19 20 16 O 0.000000 17 C 1.447272 0.000000 18 H 2.083619 1.098381 0.000000 19 H 2.066341 1.097886 1.863591 0.000000 20 C 3.435285 3.269470 2.906440 4.348299 0.000000 21 H 4.051233 3.535728 2.926404 4.532913 1.083250 22 C 2.944119 3.268976 2.905968 4.347832 1.348972 23 H 3.238597 3.534972 2.925637 4.532177 2.148074 21 22 23 21 H 0.000000 22 C 2.148059 0.000000 23 H 2.550664 1.083237 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9840535 1.1067378 1.0142800 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 383.5905252358 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) = -0.618635188441E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-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=5.57D-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 0.046558150 0.014310064 -0.038162028 2 6 0.046632739 -0.014349146 -0.038192209 3 6 0.001211563 0.000150616 -0.000321022 4 1 -0.001663870 0.000135711 -0.000119555 5 1 0.001405035 -0.000597073 0.001879950 6 6 0.001207240 -0.000154698 -0.000322210 7 1 -0.001665097 -0.000137898 -0.000120716 8 1 0.001403663 0.000599449 0.001880360 9 1 0.000891352 -0.000679124 -0.000537934 10 1 0.000883694 0.000677390 -0.000533724 11 6 -0.042241835 0.016800718 0.037253069 12 1 0.002130757 -0.003042751 -0.001080271 13 6 -0.042176016 -0.016748058 0.037226983 14 1 0.002123598 0.003040251 -0.001076284 15 8 -0.004009948 -0.002567858 -0.002719355 16 8 -0.004017841 0.002568160 -0.002720305 17 6 -0.005552979 0.000001997 -0.001823162 18 1 -0.000123041 -0.000000122 -0.000079990 19 1 -0.000476178 -0.000000079 -0.000301512 20 6 0.002900339 -0.003890079 0.003984525 21 1 -0.004164721 0.001026109 0.000959094 22 6 0.002904982 0.003886428 0.003968581 23 1 -0.004161587 -0.001030007 0.000957715 ------------------------------------------------------------------- Cartesian Forces: Max 0.046632739 RMS 0.014661901 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= -0.0010605435 Current lowest Hessian eigenvalue = 0.0005782337 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005584 at pt 67 Maximum DWI gradient std dev = 0.001685625 at pt 47 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06265 # 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 -0.907853 -1.321021 0.174139 2 6 0 -0.909225 1.321198 0.173363 3 6 0 -2.121714 -0.772337 -0.577774 4 1 0 -2.097653 -1.152735 -1.617451 5 1 0 -3.065740 -1.151286 -0.145633 6 6 0 -2.122278 0.770950 -0.578504 7 1 0 -2.097993 1.150380 -1.618540 8 1 0 -3.066812 1.149621 -0.147214 9 1 0 -0.862021 2.416788 0.180929 10 1 0 -0.860285 -2.416650 0.182950 11 6 0 0.468053 0.759983 -0.858329 12 1 0 0.368518 1.327251 -1.784886 13 6 0 0.468099 -0.760686 -0.857508 14 1 0 0.369135 -1.328599 -1.783825 15 8 0 1.707981 1.159819 -0.254126 16 8 0 1.708386 -1.159641 -0.253109 17 6 0 2.355155 0.000421 0.319760 18 1 0 2.197548 0.000917 1.406861 19 1 0 3.400529 0.000457 -0.016156 20 6 0 -0.627530 0.674091 1.471041 21 1 0 -0.295385 1.280399 2.304261 22 6 0 -0.626927 -0.672701 1.471517 23 1 0 -0.294356 -1.278152 2.305175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.642219 0.000000 3 C 1.529668 2.533224 0.000000 4 H 2.157253 3.277151 1.107343 0.000000 5 H 2.188045 3.296285 1.105230 1.761659 0.000000 6 C 2.533307 1.529567 1.543288 2.186454 2.184603 7 H 3.276882 2.157142 2.186458 2.303115 2.898907 8 H 3.296732 2.188011 2.184609 2.898570 2.300908 9 H 3.738096 1.096633 3.511834 4.183593 4.206444 10 H 1.096696 3.738180 2.207639 2.523887 2.563815 11 C 2.699942 1.810040 3.022186 3.289013 4.080267 12 H 3.532740 2.338248 3.473708 3.501480 4.541413 13 C 1.808733 2.700732 2.604902 2.704496 3.625928 14 H 2.337601 3.533583 2.822820 2.478639 3.809656 15 O 3.630506 2.656794 4.301690 4.657189 5.304846 16 O 2.655803 3.631573 3.863298 4.043193 4.775343 17 C 3.523441 3.524494 4.630883 4.990997 5.561396 18 H 3.593139 3.593981 4.815883 5.378302 5.607140 19 H 4.510508 4.511569 5.604266 5.841576 6.569316 20 C 2.396040 1.477183 2.919312 3.877800 3.448261 21 H 3.417590 2.217925 3.981875 4.954607 4.426052 22 C 1.477305 2.395940 2.538486 3.454735 2.965136 23 H 2.218001 3.417500 3.450577 4.319098 3.701773 6 7 8 9 10 6 C 0.000000 7 H 1.107354 0.000000 8 H 1.105236 1.761651 0.000000 9 H 2.207662 2.523788 2.564078 0.000000 10 H 3.511870 4.183419 4.206668 4.833438 0.000000 11 C 2.605425 2.704611 3.626676 2.365197 3.597185 12 H 2.822923 2.478433 3.809858 2.562371 4.404445 13 C 3.022218 3.288794 4.080366 3.597764 2.364185 14 H 3.473909 3.501339 4.541564 4.404989 2.561939 15 O 3.863590 4.043161 4.776001 2.893813 4.424721 16 O 4.301982 4.657157 5.305320 4.425632 2.892799 17 C 4.631199 4.990985 5.562055 4.025956 4.024923 18 H 4.816174 5.378289 5.607866 4.086601 4.085698 19 H 5.604578 5.841549 6.569951 4.903756 4.902712 20 C 2.538560 3.454653 2.965632 2.180910 3.356491 21 H 3.450712 4.319105 3.702383 2.474064 4.299679 22 C 2.919382 3.877643 3.448795 3.356460 2.180876 23 H 3.981925 4.954434 4.426602 4.299679 2.473922 11 12 13 14 15 11 C 0.000000 12 H 1.090967 0.000000 13 C 1.520669 2.286794 0.000000 14 H 2.286592 2.655851 1.091047 0.000000 15 O 1.436089 2.040937 2.364258 3.213209 0.000000 16 O 2.364248 3.213443 1.436236 2.040889 2.319460 17 C 2.350740 3.183825 2.350792 3.183652 1.446507 18 H 2.949309 3.910469 2.949306 3.910395 2.083653 19 H 3.144129 3.752583 3.144259 3.752385 2.065301 20 C 2.575586 3.466957 2.946375 3.949463 2.943934 21 H 3.294791 4.142957 3.840015 4.894988 3.251671 22 C 2.946141 3.949036 2.575108 3.466929 3.433332 23 H 3.839664 4.894500 3.294187 4.142787 4.062398 16 17 18 19 20 16 O 0.000000 17 C 1.446456 0.000000 18 H 2.083669 1.098467 0.000000 19 H 2.065266 1.098020 1.863368 0.000000 20 C 3.433914 3.267367 2.904884 4.346355 0.000000 21 H 4.063131 3.549923 2.942298 4.547787 1.082675 22 C 2.943660 3.266872 2.904411 4.345885 1.346792 23 H 3.251128 3.549159 2.941525 4.547042 2.148961 21 22 23 21 H 0.000000 22 C 2.148949 0.000000 23 H 2.558551 1.082663 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9893661 1.1109080 1.0173922 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 383.8965294139 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) = -0.710702885280E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-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=7.09D-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 0.045680418 0.014015434 -0.036164438 2 6 0.045780510 -0.014063760 -0.036213542 3 6 0.002146105 0.000205172 -0.000356531 4 1 -0.001736248 0.000087125 -0.000074824 5 1 0.001580689 -0.000605267 0.002060466 6 6 0.002144342 -0.000209191 -0.000358099 7 1 -0.001738097 -0.000089472 -0.000076144 8 1 0.001580040 0.000608234 0.002061656 9 1 0.001065049 -0.000707502 -0.000674223 10 1 0.001057136 0.000705200 -0.000669904 11 6 -0.040473527 0.014822963 0.036115736 12 1 0.001620887 -0.002953763 -0.000660857 13 6 -0.040389528 -0.014761315 0.036073387 14 1 0.001614583 0.002951700 -0.000658587 15 8 -0.004939627 -0.002601319 -0.002627987 16 8 -0.004946521 0.002602967 -0.002630404 17 6 -0.005963683 0.000002811 -0.001858841 18 1 -0.000146630 -0.000000232 -0.000083368 19 1 -0.000515972 0.000000077 -0.000318176 20 6 0.002515326 -0.002882873 0.002728103 21 1 -0.004229318 0.001014396 0.000836138 22 6 0.002519919 0.002876952 0.002715365 23 1 -0.004225853 -0.001018335 0.000835074 ------------------------------------------------------------------- Cartesian Forces: Max 0.045780510 RMS 0.014124297 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 = 0.000005273 at pt 29 Maximum DWI gradient std dev = 0.001487199 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.32049 # 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 -0.892907 -1.316452 0.162497 2 6 0 -0.894241 1.316611 0.161701 3 6 0 -2.120841 -0.772261 -0.577889 4 1 0 -2.104616 -1.152508 -1.617670 5 1 0 -3.059218 -1.153673 -0.137150 6 6 0 -2.121406 0.770873 -0.578620 7 1 0 -2.104964 1.150144 -1.618765 8 1 0 -3.060290 1.152021 -0.138724 9 1 0 -0.857490 2.414023 0.178031 10 1 0 -0.855786 -2.413896 0.180070 11 6 0 0.454974 0.764574 -0.846565 12 1 0 0.373952 1.315953 -1.787047 13 6 0 0.455050 -0.765255 -0.845761 14 1 0 0.374546 -1.317307 -1.785979 15 8 0 1.706637 1.159171 -0.254766 16 8 0 1.707040 -1.158992 -0.253750 17 6 0 2.353110 0.000422 0.319139 18 1 0 2.196916 0.000916 1.406528 19 1 0 3.398411 0.000458 -0.017446 20 6 0 -0.626764 0.673248 1.471750 21 1 0 -0.312147 1.284438 2.307436 22 6 0 -0.626159 -0.671860 1.472222 23 1 0 -0.311103 -1.282206 2.308346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.633063 0.000000 3 C 1.533668 2.532771 0.000000 4 H 2.159655 3.275319 1.107247 0.000000 5 H 2.192985 3.298293 1.104661 1.761592 0.000000 6 C 2.532862 1.533570 1.543134 2.186161 2.185924 7 H 3.275068 2.159542 2.186165 2.302653 2.900579 8 H 3.298734 2.192969 2.185931 2.900250 2.305695 9 H 3.730676 1.098149 3.509969 4.183302 4.204212 10 H 1.098212 3.730750 2.206769 2.526370 2.558105 11 C 2.676875 1.772492 3.011457 3.289575 4.066016 12 H 3.512152 2.325066 3.470835 3.502183 4.539589 13 C 1.771268 2.677635 2.589792 2.701425 3.605978 14 H 2.324435 3.512948 2.825512 2.490328 3.812630 15 O 3.613925 2.638712 4.299353 4.661225 5.298722 16 O 2.637761 3.614951 3.860998 4.048339 4.767687 17 C 3.506469 3.507482 4.627953 4.995178 5.552786 18 H 3.581910 3.582722 4.814430 5.383246 5.598478 19 H 4.492443 4.493464 5.601191 5.845798 6.561045 20 C 2.396639 1.483809 2.919380 3.880972 3.441370 21 H 3.420917 2.223522 3.978251 4.955614 4.412117 22 C 1.483925 2.396529 2.539116 3.458944 2.956686 23 H 2.223587 3.420816 3.444641 4.318231 3.680911 6 7 8 9 10 6 C 0.000000 7 H 1.107258 0.000000 8 H 1.104665 1.761582 0.000000 9 H 2.206796 2.526274 2.558381 0.000000 10 H 3.510008 4.183137 4.204430 4.827920 0.000000 11 C 2.590283 2.701525 3.606693 2.343724 3.588139 12 H 2.825636 2.490147 3.812854 2.565880 4.392446 13 C 3.011508 3.289371 4.066137 3.588694 2.342784 14 H 3.471022 3.502035 4.539728 4.392958 2.565458 15 O 3.861292 4.048318 4.768345 2.887337 4.418360 16 O 4.299642 4.661197 5.299194 4.419241 2.886358 17 C 4.628268 4.995174 5.553443 4.019121 4.018120 18 H 4.814722 5.383242 5.599202 4.081873 4.080993 19 H 5.601503 5.845780 6.561679 4.896550 4.895540 20 C 2.539193 3.458871 2.957178 2.181110 3.354302 21 H 3.444776 4.318250 3.681511 2.471382 4.301035 22 C 2.919451 3.880820 3.441901 3.354269 2.181072 23 H 3.978304 4.955448 4.412669 4.301033 2.471227 11 12 13 14 15 11 C 0.000000 12 H 1.093201 0.000000 13 C 1.529829 2.285612 0.000000 14 H 2.285431 2.633261 1.093276 0.000000 15 O 1.439651 2.036791 2.370477 3.201879 0.000000 16 O 2.370487 3.202106 1.439787 2.036745 2.318164 17 C 2.354935 3.175486 2.354971 3.175319 1.445681 18 H 2.948553 3.905309 2.948546 3.905233 2.083705 19 H 3.152005 3.742909 3.152110 3.742723 2.064228 20 C 2.559899 3.469042 2.934360 3.946863 2.943083 21 H 3.287318 4.151688 3.838292 4.898640 3.264362 22 C 2.934104 3.946449 2.559450 3.468990 3.431778 23 H 3.837922 4.898160 3.286734 4.151487 4.074450 16 17 18 19 20 16 O 0.000000 17 C 1.445632 0.000000 18 H 2.083720 1.098550 0.000000 19 H 2.064195 1.098155 1.863141 0.000000 20 C 3.432360 3.265097 2.903352 4.344236 0.000000 21 H 4.075186 3.564494 2.958793 4.563104 1.082085 22 C 2.942804 3.264600 2.902877 4.343764 1.345108 23 H 3.263804 3.563722 2.958012 4.562350 2.150194 21 22 23 21 H 0.000000 22 C 2.150183 0.000000 23 H 2.566644 1.082075 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9950280 1.1153558 1.0206921 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 384.2353263920 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) = -0.798491215364E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=9.87D-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 0.043616678 0.013230574 -0.033392648 2 6 0.043741873 -0.013288329 -0.033460842 3 6 0.003060892 0.000240905 -0.000330771 4 1 -0.001764096 0.000030399 -0.000019094 5 1 0.001723044 -0.000587700 0.002195790 6 6 0.003062821 -0.000244937 -0.000332901 7 1 -0.001766623 -0.000032844 -0.000020530 8 1 0.001723417 0.000591285 0.002197952 9 1 0.001208726 -0.000699321 -0.000778054 10 1 0.001200556 0.000696372 -0.000773581 11 6 -0.037646668 0.012689356 0.034064544 12 1 0.001130011 -0.002798905 -0.000314908 13 6 -0.037546180 -0.012619722 0.034006161 14 1 0.001124983 0.002797667 -0.000314552 15 8 -0.005803196 -0.002570457 -0.002484950 16 8 -0.005808311 0.002573979 -0.002489093 17 6 -0.006285752 0.000003738 -0.001858006 18 1 -0.000171416 -0.000000350 -0.000085748 19 1 -0.000549313 0.000000279 -0.000330471 20 6 0.002093750 -0.002101866 0.001567674 21 1 -0.004223084 0.000978357 0.000697638 22 6 0.002097272 0.002093704 0.001559312 23 1 -0.004219384 -0.000982184 0.000697079 ------------------------------------------------------------------- Cartesian Forces: Max 0.043741873 RMS 0.013258135 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 = 0.000005380 at pt 29 Maximum DWI gradient std dev = 0.001401498 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57832 # 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 -0.877765 -1.311902 0.151092 2 6 0 -0.879049 1.312039 0.150268 3 6 0 -2.119582 -0.772170 -0.577990 4 1 0 -2.112133 -1.152521 -1.617654 5 1 0 -3.051683 -1.156115 -0.127541 6 6 0 -2.120145 0.770780 -0.578722 7 1 0 -2.112493 1.150146 -1.618756 8 1 0 -3.052752 1.154480 -0.129103 9 1 0 -0.852077 2.411156 0.174549 10 1 0 -0.850409 -2.411042 0.176608 11 6 0 0.442089 0.768729 -0.834803 12 1 0 0.377797 1.304554 -1.788046 13 6 0 0.442204 -0.769384 -0.834023 14 1 0 0.378374 -1.305910 -1.786980 15 8 0 1.704971 1.158492 -0.255409 16 8 0 1.705373 -1.158312 -0.254395 17 6 0 2.350811 0.000424 0.318479 18 1 0 2.196125 0.000914 1.406162 19 1 0 3.396005 0.000460 -0.018877 20 6 0 -0.626098 0.672589 1.472116 21 1 0 -0.330013 1.288591 2.310260 22 6 0 -0.625493 -0.671205 1.472586 23 1 0 -0.328953 -1.286375 2.311169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.623942 0.000000 3 C 1.537849 2.532431 0.000000 4 H 2.162760 3.274156 1.107079 0.000000 5 H 2.197232 3.299894 1.104143 1.761592 0.000000 6 C 2.532529 1.537760 1.542951 2.185985 2.187294 7 H 3.273927 2.162646 2.185988 2.302667 2.902524 8 H 3.300321 2.197238 2.187301 2.902206 2.310596 9 H 3.723221 1.099716 3.508054 4.183243 4.201779 10 H 1.099776 3.723284 2.205928 2.528873 2.552050 11 C 2.653871 1.735211 3.000414 3.290609 4.051135 12 H 3.490349 2.310147 3.466110 3.502285 4.535803 13 C 1.734098 2.654593 2.574550 2.699168 3.585516 14 H 2.309554 3.491089 2.826007 2.500964 3.813327 15 O 3.597029 2.620174 4.296361 4.665488 5.291457 16 O 2.619277 3.598003 3.857991 4.053623 4.758748 17 C 3.489114 3.490075 4.624388 4.999576 5.542874 18 H 3.570363 3.571137 4.812468 5.388410 5.588421 19 H 4.473957 4.474923 5.597433 5.850216 6.551500 20 C 2.397217 1.490021 2.919034 3.884071 3.433150 21 H 3.424121 2.228801 3.973825 4.956157 4.396242 22 C 1.490128 2.397097 2.539165 3.462853 2.946514 23 H 2.228851 3.424011 3.437732 4.316631 3.657531 6 7 8 9 10 6 C 0.000000 7 H 1.107090 0.000000 8 H 1.104146 1.761582 0.000000 9 H 2.205957 2.528781 2.552334 0.000000 10 H 3.508097 4.183091 4.201990 4.822199 0.000000 11 C 2.575000 2.699250 3.586186 2.321901 3.578331 12 H 2.826144 2.500809 3.813565 2.566893 4.378813 13 C 3.000486 3.290423 4.051281 3.578857 2.321048 14 H 3.466284 3.502132 4.535934 4.379290 2.566495 15 O 3.858285 4.053618 4.759401 2.879675 4.411143 16 O 4.296646 4.665465 5.291923 4.411988 2.878736 17 C 4.624701 4.999582 5.543524 4.011338 4.010374 18 H 4.812759 5.388419 5.589138 4.076478 4.075624 19 H 5.597743 5.850208 6.552127 4.888258 4.887288 20 C 2.539242 3.462790 2.946993 2.181137 3.352229 21 H 3.437865 4.316661 3.658112 2.468595 4.302391 22 C 2.919105 3.883927 3.433675 3.352192 2.181097 23 H 3.973880 4.956003 4.396792 4.302387 2.468430 11 12 13 14 15 11 C 0.000000 12 H 1.095405 0.000000 13 C 1.538114 2.283753 0.000000 14 H 2.283600 2.610464 1.095473 0.000000 15 O 1.443081 2.032659 2.376148 3.190431 0.000000 16 O 2.376183 3.190650 1.443201 2.032617 2.316804 17 C 2.358722 3.167173 2.358738 3.167013 1.444845 18 H 2.947560 3.899841 2.947546 3.899765 2.083756 19 H 3.159365 3.733657 3.159440 3.733482 2.063148 20 C 2.544041 3.469271 2.922128 3.942731 2.941824 21 H 3.279912 4.159009 3.836417 4.901084 3.277307 22 C 2.921847 3.942326 2.543632 3.469203 3.429989 23 H 3.836027 4.900609 3.279359 4.158788 4.086752 16 17 18 19 20 16 O 0.000000 17 C 1.444798 0.000000 18 H 2.083768 1.098628 0.000000 19 H 2.063118 1.098289 1.862914 0.000000 20 C 3.430568 3.262617 2.901800 4.341904 0.000000 21 H 4.087491 3.579578 2.976051 4.579014 1.081485 22 C 2.941542 3.262121 2.901324 4.341432 1.343794 23 H 3.276736 3.578799 2.975260 4.578249 2.151708 21 22 23 21 H 0.000000 22 C 2.151699 0.000000 23 H 2.574967 1.081476 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0010015 1.1201056 1.0241998 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 384.6076896383 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) = -0.879977675631E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-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 0.040330565 0.011933434 -0.029835202 2 6 0.040477807 -0.011999799 -0.029920628 3 6 0.003913075 0.000254443 -0.000234294 4 1 -0.001743323 -0.000031048 0.000046029 5 1 0.001822550 -0.000543025 0.002276575 6 6 0.003919792 -0.000258608 -0.000237193 7 1 -0.001746542 0.000028581 0.000044552 8 1 0.001824251 0.000547228 0.002279861 9 1 0.001312753 -0.000651456 -0.000842023 10 1 0.001304333 0.000647869 -0.000837362 11 6 -0.033751434 0.010416933 0.031051491 12 1 0.000686916 -0.002587740 -0.000056975 13 6 -0.033638353 -0.010341368 0.030979081 14 1 0.000683381 0.002587626 -0.000058519 15 8 -0.006547080 -0.002467010 -0.002291906 16 8 -0.006549801 0.002472966 -0.002298085 17 6 -0.006505074 0.000004842 -0.001818541 18 1 -0.000197248 -0.000000470 -0.000086924 19 1 -0.000574519 0.000000522 -0.000337264 20 6 0.001628864 -0.001497514 0.000538675 21 1 -0.004142492 0.000917458 0.000551368 22 6 0.001630273 0.001487154 0.000535744 23 1 -0.004138693 -0.000921017 0.000551539 ------------------------------------------------------------------- Cartesian Forces: Max 0.040477807 RMS 0.012052449 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 = 0.000005700 at pt 19 Maximum DWI gradient std dev = 0.001440229 at pt 36 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.83616 # 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 -0.862448 -1.307455 0.139961 2 6 0 -0.863670 1.307563 0.139100 3 6 0 -2.117853 -0.772068 -0.578048 4 1 0 -2.120285 -1.152836 -1.617318 5 1 0 -3.042955 -1.158560 -0.116587 6 6 0 -2.118413 0.770676 -0.578781 7 1 0 -2.120662 1.150451 -1.618427 8 1 0 -3.044012 1.156947 -0.118132 9 1 0 -0.845660 2.408277 0.170471 10 1 0 -0.844033 -2.408182 0.172553 11 6 0 0.429499 0.772428 -0.823102 12 1 0 0.380128 1.292966 -1.788131 13 6 0 0.429661 -0.773052 -0.822353 14 1 0 0.380692 -1.294320 -1.787075 15 8 0 1.702916 1.157778 -0.256060 16 8 0 1.703317 -1.157596 -0.255048 17 6 0 2.348183 0.000426 0.317767 18 1 0 2.195117 0.000912 1.405753 19 1 0 3.393226 0.000463 -0.020487 20 6 0 -0.625555 0.672071 1.472140 21 1 0 -0.349344 1.292885 2.312734 22 6 0 -0.624949 -0.670691 1.472611 23 1 0 -0.348266 -1.290684 2.313646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.615018 0.000000 3 C 1.542147 2.532221 0.000000 4 H 2.166585 3.273783 1.106830 0.000000 5 H 2.200590 3.300973 1.103691 1.761688 0.000000 6 C 2.532324 1.542069 1.542745 2.185970 2.188688 7 H 3.273581 2.166475 2.185972 2.303287 2.904768 8 H 3.301379 2.200623 2.188696 2.904467 2.315508 9 H 3.715895 1.101308 3.506188 4.183586 4.199147 10 H 1.101364 3.715948 2.205196 2.531472 2.545666 11 C 2.631071 1.698379 2.989068 3.292237 4.035569 12 H 3.467524 2.293789 3.459563 3.501884 4.530070 13 C 1.697405 2.631741 2.559202 2.697857 3.564517 14 H 2.293259 3.468195 2.824397 2.510721 3.811865 15 O 3.579847 2.601145 4.292582 4.669993 5.282818 16 O 2.600316 3.580752 3.854128 4.059032 4.748291 17 C 3.471358 3.472252 4.620034 5.004176 5.531391 18 H 3.558477 3.559204 4.809852 5.393774 5.576674 19 H 4.455015 4.455912 5.592824 5.854808 6.540413 20 C 2.397778 1.495843 2.918178 3.887063 3.423315 21 H 3.427241 2.233703 3.968410 4.956117 4.377982 22 C 1.495938 2.397651 2.538551 3.466433 2.934334 23 H 2.233734 3.427124 3.429620 4.314109 3.631093 6 7 8 9 10 6 C 0.000000 7 H 1.106841 0.000000 8 H 1.103692 1.761676 0.000000 9 H 2.205224 2.531386 2.545951 0.000000 10 H 3.506236 4.183451 4.199351 4.816460 0.000000 11 C 2.559600 2.697919 3.565125 2.299831 3.567842 12 H 2.824539 2.510590 3.812103 2.565657 4.363639 13 C 2.989165 3.292073 4.035744 3.568333 2.299083 14 H 3.459726 3.501730 4.530195 4.364074 2.565303 15 O 3.854419 4.059045 4.748931 2.870700 4.403037 16 O 4.292861 4.669979 5.283274 4.403839 2.869808 17 C 4.620342 5.004197 5.532026 4.002509 4.001590 18 H 4.810141 5.393798 5.577375 4.070339 4.069515 19 H 5.593128 5.854814 6.541026 4.878749 4.877827 20 C 2.538627 3.466381 2.934792 2.181101 3.350316 21 H 3.429747 4.314149 3.631641 2.465708 4.303834 22 C 2.918250 3.886931 3.423826 3.350273 2.181060 23 H 3.968471 4.955979 4.378525 4.303825 2.465536 11 12 13 14 15 11 C 0.000000 12 H 1.097577 0.000000 13 C 1.545480 2.281142 0.000000 14 H 2.281024 2.587285 1.097636 0.000000 15 O 1.446244 2.028616 2.381170 3.178847 0.000000 16 O 2.381237 3.179060 1.446343 2.028580 2.315375 17 C 2.361973 3.158908 2.361963 3.158757 1.443992 18 H 2.946259 3.894160 2.946237 3.894087 2.083801 19 H 3.166038 3.724766 3.166075 3.724602 2.062043 20 C 2.528112 3.467892 2.909736 3.937221 2.940130 21 H 3.272757 4.165239 3.834542 4.902551 3.290703 22 C 2.909425 3.936822 2.527754 3.467820 3.427909 23 H 3.834128 4.902078 3.272248 4.165009 4.099476 16 17 18 19 20 16 O 0.000000 17 C 1.443947 0.000000 18 H 2.083811 1.098701 0.000000 19 H 2.062016 1.098422 1.862693 0.000000 20 C 3.428485 3.259878 2.900182 4.339308 0.000000 21 H 4.100217 3.595413 2.994344 4.595771 1.080879 22 C 2.939848 3.259384 2.899706 4.338839 1.342762 23 H 3.290121 3.594626 2.993541 4.594998 2.153469 21 22 23 21 H 0.000000 22 C 2.153461 0.000000 23 H 2.583569 1.080872 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072433 1.1252022 1.0279499 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 385.0154581651 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) = -0.953043935858E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-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=5.93D-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 0.035765967 0.010101056 -0.025465643 2 6 0.035928302 -0.010173593 -0.025563608 3 6 0.004655214 0.000240703 -0.000053289 4 1 -0.001667690 -0.000093500 0.000118968 5 1 0.001866210 -0.000468840 0.002289860 6 6 0.004667652 -0.000245134 -0.000057126 7 1 -0.001671527 0.000091104 0.000117543 8 1 0.001869507 0.000473617 0.002294363 9 1 0.001366918 -0.000561591 -0.000858998 10 1 0.001358329 0.000557475 -0.000854174 11 6 -0.028761630 0.008011393 0.027002357 12 1 0.000313452 -0.002323917 0.000104959 13 6 -0.028643265 -0.007933595 0.026920619 14 1 0.000311430 0.002325138 0.000101751 15 8 -0.007104584 -0.002276875 -0.002046680 16 8 -0.007104488 0.002285857 -0.002055202 17 6 -0.006595625 0.000006141 -0.001733742 18 1 -0.000224060 -0.000000580 -0.000086450 19 1 -0.000588716 0.000000801 -0.000336340 20 6 0.001105969 -0.001024715 -0.000326304 21 1 -0.003977638 0.000828393 0.000404473 22 6 0.001104218 0.001012168 -0.000322908 23 1 -0.003973946 -0.000831507 0.000405571 ------------------------------------------------------------------- Cartesian Forces: Max 0.035928302 RMS 0.010491559 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 = 0.000006138 at pt 19 Maximum DWI gradient std dev = 0.001655631 at pt 36 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 3.09398 # 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 -0.846974 -1.303237 0.129179 2 6 0 -0.848119 1.303310 0.128270 3 6 0 -2.115517 -0.771963 -0.578005 4 1 0 -2.129223 -1.153554 -1.616520 5 1 0 -3.032733 -1.160924 -0.103916 6 6 0 -2.116069 0.770569 -0.578740 7 1 0 -2.129623 1.151156 -1.617637 8 1 0 -3.033768 1.159339 -0.105432 9 1 0 -0.838019 2.405520 0.165758 10 1 0 -0.836440 -2.405449 0.167867 11 6 0 0.417364 0.775604 -0.811572 12 1 0 0.381006 1.281030 -1.787582 13 6 0 0.417580 -0.776192 -0.810862 14 1 0 0.381562 -1.282373 -1.786547 15 8 0 1.700361 1.157030 -0.256725 16 8 0 1.700763 -1.156844 -0.255717 17 6 0 2.345106 0.000429 0.316987 18 1 0 2.193785 0.000908 1.405284 19 1 0 3.389939 0.000468 -0.022336 20 6 0 -0.625185 0.671662 1.471805 21 1 0 -0.370747 1.297350 2.314877 22 6 0 -0.624581 -0.670289 1.472279 23 1 0 -0.369650 -1.295164 2.315798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.606547 0.000000 3 C 1.546468 2.532169 0.000000 4 H 2.171182 3.274401 1.106487 0.000000 5 H 2.202755 3.301349 1.103329 1.761918 0.000000 6 C 2.532276 1.546407 1.542532 2.186186 2.190067 7 H 3.274232 2.171081 2.186188 2.304710 2.907348 8 H 3.301724 2.202818 2.190076 2.907071 2.320263 9 H 3.708948 1.102893 3.504509 4.184583 4.196310 10 H 1.102942 3.708989 2.204686 2.534278 2.538979 11 C 2.608667 1.662295 2.977416 3.294647 4.019215 12 H 3.443885 2.276342 3.451157 3.501102 4.522332 13 C 1.661491 2.609271 2.543782 2.697720 3.542945 14 H 2.275904 3.444473 2.820727 2.519830 3.808334 15 O 3.562408 2.581544 4.287792 4.674779 5.272423 16 O 2.580802 3.563229 3.849155 4.064552 4.735931 17 C 3.453143 3.453954 4.614625 5.008967 5.517885 18 H 3.546189 3.546856 4.806334 5.399303 5.562736 19 H 4.435543 4.436352 5.587081 5.859551 6.527343 20 C 2.398346 1.501255 2.916653 3.889897 3.411387 21 H 3.430323 2.238117 3.961697 4.955305 4.356586 22 C 1.501333 2.398213 2.537103 3.469607 2.919642 23 H 2.238126 3.430201 3.419925 4.310368 3.600701 6 7 8 9 10 6 C 0.000000 7 H 1.106497 0.000000 8 H 1.103328 1.761905 0.000000 9 H 2.204712 2.534199 2.539257 0.000000 10 H 3.504563 4.184469 4.196505 4.810970 0.000000 11 C 2.544115 2.697762 3.543472 2.277671 3.556744 12 H 2.820861 2.519723 3.808559 2.562428 4.346962 13 C 2.977538 3.294510 4.019417 3.557191 2.277050 14 H 3.451308 3.500949 4.522453 4.347347 2.562140 15 O 3.849439 4.064590 4.736546 2.860173 4.393961 16 O 4.288061 4.674777 5.272861 4.394712 2.859342 17 C 4.614925 5.009006 5.518495 3.992445 3.991582 18 H 4.806617 5.399349 5.563409 4.063301 4.062514 19 H 5.587376 5.859576 6.527932 4.867780 4.866919 20 C 2.537174 3.469567 2.920064 2.181128 3.348656 21 H 3.420039 4.310415 3.601197 2.462742 4.305490 22 C 2.916726 3.889780 3.411875 3.348605 2.181091 23 H 3.961765 4.955188 4.357116 4.305474 2.462567 11 12 13 14 15 11 C 0.000000 12 H 1.099715 0.000000 13 C 1.551797 2.277604 0.000000 14 H 2.277526 2.563403 1.099762 0.000000 15 O 1.448938 2.024746 2.385360 3.167060 0.000000 16 O 2.385465 3.167270 1.449013 2.024719 2.313874 17 C 2.364473 3.150689 2.364433 3.150546 1.443111 18 H 2.944533 3.888351 2.944501 3.888282 2.083833 19 H 3.171740 3.716128 3.171733 3.715973 2.060885 20 C 2.512274 3.465163 2.897277 3.930477 2.937952 21 H 3.266194 4.170800 3.832921 4.903327 3.304893 22 C 2.896935 3.930082 2.511981 3.465099 3.425479 23 H 3.832481 4.902855 3.265741 4.170577 4.112916 16 17 18 19 20 16 O 0.000000 17 C 1.443070 0.000000 18 H 2.083838 1.098766 0.000000 19 H 2.060863 1.098552 1.862494 0.000000 20 C 3.426047 3.256806 2.898435 4.336379 0.000000 21 H 4.113656 3.612399 3.014124 4.613808 1.080275 22 C 2.937674 3.256317 2.897961 4.335915 1.341952 23 H 3.304304 3.611607 3.013309 4.613029 2.155465 21 22 23 21 H 0.000000 22 C 2.155459 0.000000 23 H 2.592514 1.080270 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136934 1.1307249 1.0320014 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 385.4621036223 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) = -0.101548532689 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.66D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-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=5.70D-09 Max=4.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029884113 0.007727865 -0.020281148 2 6 0.030049162 -0.007801794 -0.020383053 3 6 0.005224706 0.000191685 0.000233512 4 1 -0.001527279 -0.000152021 0.000197790 5 1 0.001834871 -0.000361459 0.002215776 6 6 0.005243396 -0.000196475 0.000228687 7 1 -0.001531541 0.000149812 0.000196549 8 1 0.001839938 0.000366671 0.002221443 9 1 0.001358761 -0.000429101 -0.000820692 10 1 0.001350213 0.000424736 -0.000815836 11 6 -0.022682657 0.005498444 0.021843094 12 1 0.000027645 -0.002003838 0.000167510 13 6 -0.022570903 -0.005424382 0.021760495 14 1 0.000026883 0.002006400 0.000163182 15 8 -0.007381438 -0.001977114 -0.001742834 16 8 -0.007378464 0.001989715 -0.001754002 17 6 -0.006511224 0.000007622 -0.001589788 18 1 -0.000251736 -0.000000657 -0.000083434 19 1 -0.000586943 0.000001094 -0.000323606 20 6 0.000502105 -0.000646242 -0.000986961 21 1 -0.003709560 0.000704026 0.000263963 22 6 0.000496223 0.000631548 -0.000976789 23 1 -0.003706270 -0.000706535 0.000266142 ------------------------------------------------------------------- Cartesian Forces: Max 0.030049162 RMS 0.008570233 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 = 0.000006559 at pt 19 Maximum DWI gradient std dev = 0.002175135 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 3.35176 # 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 -0.831364 -1.299482 0.118901 2 6 0 -0.832414 1.299513 0.117933 3 6 0 -2.112311 -0.771871 -0.577739 4 1 0 -2.139194 -1.154848 -1.614992 5 1 0 -3.020520 -1.163027 -0.088873 6 6 0 -2.112850 0.770474 -0.578477 7 1 0 -2.139625 1.152435 -1.616118 8 1 0 -3.021515 1.161479 -0.090345 9 1 0 -0.828740 2.403112 0.160332 10 1 0 -0.827220 -2.403072 0.162474 11 6 0 0.405984 0.778111 -0.800461 12 1 0 0.380463 1.268507 -1.786787 13 6 0 0.406261 -0.778658 -0.799797 14 1 0 0.381017 -1.269828 -1.785782 15 8 0 1.697114 1.156255 -0.257411 16 8 0 1.697518 -1.156062 -0.256408 17 6 0 2.341358 0.000434 0.316117 18 1 0 2.191909 0.000903 1.404730 19 1 0 3.385901 0.000477 -0.024507 20 6 0 -0.625113 0.671348 1.471060 21 1 0 -0.395287 1.302002 2.316747 22 6 0 -0.624514 -0.669984 1.471542 23 1 0 -0.394169 -1.299831 2.317686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.598996 0.000000 3 C 1.550647 2.532337 0.000000 4 H 2.176631 3.276369 1.106024 0.000000 5 H 2.203224 3.300709 1.103103 1.762340 0.000000 6 C 2.532442 1.550608 1.542346 2.186761 2.191348 7 H 3.276238 2.176549 2.186763 2.307284 2.910295 8 H 3.301041 2.203314 2.191357 2.910054 2.324507 9 H 3.702827 1.104419 3.503258 4.186663 4.193250 10 H 1.104457 3.702857 2.204584 2.537464 2.532085 11 C 2.587016 1.627556 2.965444 3.298140 4.001913 12 H 3.419758 2.258316 3.440765 3.500120 4.512423 13 C 1.626954 2.587536 2.528352 2.699149 3.520793 14 H 2.258000 3.420243 2.814963 2.528607 3.802810 15 O 3.544779 2.561234 4.281589 4.679902 5.259615 16 O 2.560599 3.545495 3.842610 4.070149 4.721017 17 C 3.434362 3.435071 4.607668 5.013902 5.501581 18 H 3.533347 3.533944 4.801424 5.404899 5.545719 19 H 4.415403 4.416103 5.579689 5.864392 6.511537 20 C 2.398968 1.506160 2.914141 3.892448 3.396513 21 H 3.433426 2.241845 3.953122 4.953373 4.330731 22 C 1.506218 2.398833 2.534457 3.472181 2.901522 23 H 2.241829 3.433302 3.407967 4.304892 3.564823 6 7 8 9 10 6 C 0.000000 7 H 1.106033 0.000000 8 H 1.103100 1.762327 0.000000 9 H 2.204605 2.537397 2.532341 0.000000 10 H 3.503319 4.186576 4.193432 4.806184 0.000000 11 C 2.528608 2.699173 3.521219 2.255724 3.545132 12 H 2.815077 2.528526 3.803002 2.557493 4.328811 13 C 2.965589 3.298035 4.002137 3.545524 2.255251 14 H 3.440900 3.499968 4.512536 4.329129 2.557299 15 O 3.842881 4.070216 4.721588 2.847648 4.383762 16 O 4.281842 4.679918 5.260023 4.384446 2.846892 17 C 4.607953 5.013965 5.502148 3.980785 3.979991 18 H 4.801697 5.404972 5.546347 4.055052 4.054310 19 H 5.579968 5.864441 6.512084 4.854896 4.854111 20 C 2.534520 3.472155 2.901888 2.181394 3.347432 21 H 3.408059 4.304940 3.565236 2.459766 4.307555 22 C 2.914214 3.892353 3.396963 3.347372 2.181362 23 H 3.953200 4.953285 4.331236 4.307530 2.459596 11 12 13 14 15 11 C 0.000000 12 H 1.101807 0.000000 13 C 1.556770 2.272818 0.000000 14 H 2.272782 2.538335 1.101840 0.000000 15 O 1.450832 2.021179 2.388383 3.154982 0.000000 16 O 2.388531 3.155191 1.450879 2.021164 2.312317 17 C 2.365841 3.142503 2.365767 3.142370 1.442188 18 H 2.942184 3.882517 2.942141 3.882455 2.083836 19 H 3.175961 3.707586 3.175906 3.707438 2.059628 20 C 2.496871 3.461409 2.884969 3.922688 2.935215 21 H 3.260902 4.176350 3.832033 4.903846 3.320492 22 C 2.884598 3.922300 2.496656 3.461368 3.422628 23 H 3.831570 4.903378 3.260523 4.176154 4.127583 16 17 18 19 20 16 O 0.000000 17 C 1.442151 0.000000 18 H 2.083835 1.098823 0.000000 19 H 2.059611 1.098679 1.862347 0.000000 20 C 3.423184 3.253301 2.896465 4.333015 0.000000 21 H 4.128321 3.631229 3.036151 4.633877 1.079690 22 C 2.934947 3.252824 2.895996 4.332564 1.341333 23 H 3.319906 3.630437 3.035325 4.633098 2.157697 21 22 23 21 H 0.000000 22 C 2.157695 0.000000 23 H 2.601834 1.079688 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202339 1.1368148 1.0364559 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 385.9531411684 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) = -0.106515789463 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=2.19D-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=4.69D-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 0.022750032 0.004873669 -0.014380534 2 6 0.022898893 -0.004941187 -0.014473215 3 6 0.005521897 0.000095957 0.000656695 4 1 -0.001306187 -0.000198184 0.000279224 5 1 0.001699069 -0.000216829 0.002021768 6 6 0.005546476 -0.000101022 0.000651164 7 1 -0.001310474 0.000196313 0.000278342 8 1 0.001705813 0.000222151 0.002028262 9 1 0.001271132 -0.000258225 -0.000716258 10 1 0.001263067 0.000254107 -0.000711675 11 6 -0.015659176 0.002980926 0.015563362 12 1 -0.000153146 -0.001614638 0.000132988 13 6 -0.015570996 -0.002919346 0.015492830 14 1 -0.000153215 0.001618200 0.000128468 15 8 -0.007227307 -0.001531950 -0.001369150 16 8 -0.007221993 0.001548708 -0.001383143 17 6 -0.006169158 0.000009120 -0.001361005 18 1 -0.000279589 -0.000000656 -0.000076216 19 1 -0.000560314 0.000001356 -0.000291318 20 6 -0.000213487 -0.000333335 -0.001381943 21 1 -0.003304777 0.000531844 0.000136748 22 6 -0.000224232 0.000316668 -0.001365399 23 1 -0.003302328 -0.000533648 0.000140004 ------------------------------------------------------------------- Cartesian Forces: Max 0.022898893 RMS 0.006328068 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 = 0.000006689 at pt 19 Maximum DWI gradient std dev = 0.003329859 at pt 73 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 = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 3.60942 # 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 -0.815704 -1.296696 0.109506 2 6 0 -0.816643 1.296676 0.108469 3 6 0 -2.107703 -0.771843 -0.576930 4 1 0 -2.150542 -1.157041 -1.612158 5 1 0 -3.005521 -1.164410 -0.070326 6 6 0 -2.108219 0.770441 -0.577672 7 1 0 -2.151012 1.154612 -1.613292 8 1 0 -3.006447 1.162914 -0.071731 9 1 0 -0.817031 2.401516 0.154117 10 1 0 -0.815585 -2.401513 0.156301 11 6 0 0.396020 0.779655 -0.790453 12 1 0 0.378520 1.255170 -1.786433 13 6 0 0.396356 -0.780159 -0.789838 14 1 0 0.379074 -1.256455 -1.785468 15 8 0 1.692833 1.155504 -0.258116 16 8 0 1.693241 -1.155299 -0.257122 17 6 0 2.336516 0.000442 0.315136 18 1 0 2.188986 0.000898 1.404056 19 1 0 3.380663 0.000491 -0.027084 20 6 0 -0.625681 0.671133 1.469808 21 1 0 -0.424886 1.306731 2.318524 22 6 0 -0.625093 -0.669784 1.470306 23 1 0 -0.423751 -1.304572 2.319498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.593372 0.000000 3 C 1.554324 2.532859 0.000000 4 H 2.182984 3.280331 1.105401 0.000000 5 H 2.201167 3.298499 1.103102 1.763035 0.000000 6 C 2.532956 1.554310 1.542284 2.187954 2.192305 7 H 3.280242 2.182930 2.187956 2.311654 2.913554 8 H 3.298769 2.201273 2.192316 2.913363 2.327324 9 H 3.698481 1.105782 3.502923 4.190622 4.189951 10 H 1.105808 3.698499 2.205226 2.541312 2.525392 11 C 2.566989 1.595595 2.953196 3.303176 3.983523 12 H 3.395994 2.240713 3.428263 3.499327 4.500125 13 C 1.595218 2.567405 2.513108 2.702765 3.498302 14 H 2.240544 3.396353 2.807039 2.537493 3.795480 15 O 3.527207 2.540037 4.273217 4.685384 5.243262 16 O 2.539530 3.527798 3.833600 4.075634 4.702482 17 C 3.414871 3.415457 4.598183 5.018756 5.481133 18 H 3.519627 3.520142 4.794055 5.410164 5.524007 19 H 4.394411 4.394981 5.569649 5.869120 6.491704 20 C 2.399767 1.510303 2.909932 3.894347 3.377109 21 H 3.436616 2.244530 3.941572 4.949578 4.298001 22 C 1.510341 2.399637 2.529767 3.473615 2.878304 23 H 2.244494 3.436496 3.392460 4.296684 3.520858 6 7 8 9 10 6 C 0.000000 7 H 1.105408 0.000000 8 H 1.103098 1.763023 0.000000 9 H 2.205241 2.541261 2.525606 0.000000 10 H 3.502987 4.190567 4.190109 4.803030 0.000000 11 C 2.513280 2.702782 3.498604 2.234757 3.533293 12 H 2.807123 2.537444 3.795618 2.551311 4.309459 13 C 2.953350 3.303105 3.983752 3.533612 2.234450 14 H 3.428367 3.499174 4.500221 4.309687 2.551241 15 O 3.833848 4.075739 4.702981 2.832296 4.372216 16 O 4.273444 4.685420 5.243619 4.372815 2.831638 17 C 4.598442 5.018849 5.481629 3.966855 3.966152 18 H 4.794311 5.410271 5.524559 4.044930 4.044245 19 H 5.569902 5.869198 6.492180 4.839255 4.838570 20 C 2.529814 3.473600 2.878582 2.182174 3.347016 21 H 3.392517 4.296723 3.521144 2.457029 4.310328 22 C 2.910004 3.894281 3.377499 3.346950 2.182151 23 H 3.941663 4.949531 4.298462 4.310294 2.456875 11 12 13 14 15 11 C 0.000000 12 H 1.103811 0.000000 13 C 1.559814 2.266293 0.000000 14 H 2.266293 2.511625 1.103827 0.000000 15 O 1.451333 2.018194 2.389639 3.142660 0.000000 16 O 2.389826 3.142872 1.451353 2.018194 2.310803 17 C 2.365379 3.134434 2.365275 3.134311 1.441219 18 H 2.938887 3.876881 2.938834 3.876826 2.083770 19 H 3.177723 3.698972 3.177625 3.698834 2.058203 20 C 2.482827 3.457257 2.873467 3.914326 2.931867 21 H 3.258440 4.183156 3.832945 4.904999 3.338664 22 C 2.873078 3.913954 2.482699 3.457253 3.419342 23 H 3.832469 4.904547 3.258152 4.183011 4.144393 16 17 18 19 20 16 O 0.000000 17 C 1.441187 0.000000 18 H 2.083763 1.098869 0.000000 19 H 2.058195 1.098799 1.862325 0.000000 20 C 3.419874 3.249262 2.894113 4.329116 0.000000 21 H 4.145118 3.653121 3.061663 4.657289 1.079176 22 C 2.931622 3.248808 2.893656 4.328687 1.340917 23 H 3.338099 3.652342 3.060830 4.656522 2.160129 21 22 23 21 H 0.000000 22 C 2.160131 0.000000 23 H 2.611303 1.079176 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0265280 1.1437084 1.0414751 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 386.4936430499 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) = -0.110046406718 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.31D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-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=2.87D-08 Max=2.95D-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 0.014777854 0.001805340 -0.008172434 2 6 0.014887065 -0.001856020 -0.008239806 3 6 0.005358880 -0.000056008 0.001242977 4 1 -0.000981368 -0.000214079 0.000354832 5 1 0.001415185 -0.000038135 0.001655311 6 6 0.005386984 0.000051244 0.001237740 7 1 -0.000984945 0.000212727 0.000354535 8 1 0.001422903 0.000042889 0.001661680 9 1 0.001079903 -0.000068334 -0.000532966 10 1 0.001073126 0.000065170 -0.000529234 11 6 -0.008265727 0.000769417 0.008425865 12 1 -0.000209754 -0.001134146 0.000017685 13 6 -0.008219701 -0.000730801 0.008383149 14 1 -0.000210043 0.001137702 0.000014355 15 8 -0.006382054 -0.000897253 -0.000914653 16 8 -0.006375913 0.000918336 -0.000931245 17 6 -0.005421212 0.000010140 -0.001003143 18 1 -0.000304371 -0.000000505 -0.000061658 19 1 -0.000492315 0.000001480 -0.000224157 20 6 -0.001062225 -0.000069699 -0.001408693 21 1 -0.002707674 0.000294602 0.000026957 22 6 -0.001077896 0.000051708 -0.001388008 23 1 -0.002706701 -0.000295778 0.000030910 ------------------------------------------------------------------- Cartesian Forces: Max 0.014887065 RMS 0.003946070 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 = 0.000005907 at pt 28 Maximum DWI gradient std dev = 0.006055197 at pt 73 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 = 0.25719 NET REACTION COORDINATE UP TO THIS POINT = 3.86661 # 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 -0.800466 -1.296029 0.102000 2 6 0 -0.801288 1.295955 0.100892 3 6 0 -2.100709 -0.772023 -0.574634 4 1 0 -2.163116 -1.160579 -1.606743 5 1 0 -2.987113 -1.163862 -0.047013 6 6 0 -2.101187 0.770616 -0.575382 7 1 0 -2.163631 1.158135 -1.607883 8 1 0 -2.987928 1.162436 -0.048321 9 1 0 -0.801661 2.401741 0.147460 10 1 0 -0.800309 -2.401780 0.149693 11 6 0 0.389043 0.779806 -0.783717 12 1 0 0.375532 1.241696 -1.788033 13 6 0 0.389412 -0.780275 -0.783138 14 1 0 0.376071 -1.242937 -1.787102 15 8 0 1.687093 1.155020 -0.258787 16 8 0 1.687506 -1.154791 -0.257812 17 6 0 2.329863 0.000456 0.314127 18 1 0 2.183745 0.000892 1.403270 19 1 0 3.373567 0.000514 -0.029767 20 6 0 -0.627916 0.671056 1.467968 21 1 0 -0.462250 1.310752 2.320768 22 6 0 -0.627353 -0.669732 1.468494 23 1 0 -0.461117 -1.308606 2.321802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.591985 0.000000 3 C 1.556615 2.534042 0.000000 4 H 2.189741 3.287120 1.104590 0.000000 5 H 2.195700 3.293996 1.103464 1.764012 0.000000 6 C 2.534116 1.556620 1.542640 2.190218 2.192315 7 H 3.287072 2.189723 2.190222 2.318715 2.916523 8 H 3.294182 2.195788 2.192326 2.916401 2.326298 9 H 3.698049 1.106766 3.504529 4.197727 4.186590 10 H 1.106779 3.698057 2.207215 2.546151 2.520565 11 C 2.551180 1.570296 2.941217 3.309982 3.964720 12 H 3.375684 2.226181 3.414553 3.499789 4.486116 13 C 1.570121 2.551472 2.498849 2.708939 3.477059 14 H 2.226155 3.375895 2.797549 2.546916 3.787502 15 O 3.510805 2.518188 4.261537 4.690745 5.222093 16 O 2.517820 3.511256 3.820663 4.080065 4.679378 17 C 3.394824 3.395275 4.584386 5.022410 5.454933 18 H 3.504400 3.504824 4.781846 5.413353 5.495247 19 H 4.372749 4.373174 5.555303 5.872806 6.466399 20 C 2.401055 1.513094 2.902382 3.894300 3.350806 21 H 3.439859 2.245666 3.925030 4.942243 4.255001 22 C 1.513117 2.400941 2.521035 3.472259 2.847699 23 H 2.245626 3.439753 3.371280 4.283944 3.465962 6 7 8 9 10 6 C 0.000000 7 H 1.104594 0.000000 8 H 1.103461 1.764006 0.000000 9 H 2.207223 2.546123 2.520708 0.000000 10 H 3.504585 4.197703 4.186707 4.803521 0.000000 11 C 2.498946 2.708972 3.477232 2.217101 3.522541 12 H 2.797601 2.546916 3.787577 2.545116 4.290955 13 C 2.941344 3.309934 3.964909 3.522768 2.216954 14 H 3.414596 3.499622 4.486164 4.291067 2.545183 15 O 3.820872 4.080213 4.679761 2.813049 4.359454 16 O 4.261717 4.690796 5.222366 4.359944 2.812519 17 C 4.584602 5.022532 5.455316 3.949733 3.949146 18 H 4.782068 5.413495 5.495680 4.031597 4.030988 19 H 5.555509 5.872912 6.466763 4.819733 4.819176 20 C 2.521055 3.472251 2.847849 2.183850 3.348117 21 H 3.371283 4.283958 3.466069 2.455347 4.314017 22 C 2.902451 3.894271 3.351102 3.348054 2.183836 23 H 3.925134 4.942246 4.255385 4.313978 2.455227 11 12 13 14 15 11 C 0.000000 12 H 1.105520 0.000000 13 C 1.560081 2.257958 0.000000 14 H 2.257973 2.484633 1.105522 0.000000 15 O 1.449575 2.016506 2.388365 3.131249 0.000000 16 O 2.388565 3.131453 1.449578 2.016521 2.309811 17 C 2.362081 3.127165 2.361966 3.127058 1.440278 18 H 2.934377 3.872162 2.934320 3.872114 2.083532 19 H 3.175392 3.690561 3.175277 3.690444 2.056581 20 C 2.473079 3.454573 2.865100 3.907280 2.928339 21 H 3.262581 4.193911 3.838223 4.909044 3.361255 22 C 2.864730 3.906956 2.473030 3.454610 3.416121 23 H 3.837771 4.908642 3.262390 4.193840 4.164577 16 17 18 19 20 16 O 0.000000 17 C 1.440255 0.000000 18 H 2.083519 1.098901 0.000000 19 H 2.056584 1.098899 1.862598 0.000000 20 C 3.416608 3.244921 2.891148 4.324893 0.000000 21 H 4.165264 3.679590 3.091734 4.685641 1.078853 22 C 2.928137 3.244510 2.890720 4.324509 1.340788 23 H 3.360752 3.678856 3.090919 4.684920 2.162387 21 22 23 21 H 0.000000 22 C 2.162394 0.000000 23 H 2.619358 1.078855 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0313881 1.1515936 1.0471509 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 387.0621348357 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 0.000001 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) = -0.112169677594 A.U. after 11 cycles NFock= 10 Conv=0.75D-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=5.72D-09 Max=3.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007423769 -0.000602391 -0.002923231 2 6 0.007479361 0.000576129 -0.002956316 3 6 0.004384445 -0.000229245 0.001888393 4 1 -0.000549333 -0.000162356 0.000394028 5 1 0.000951032 0.000123296 0.001072908 6 6 0.004409704 0.000226254 0.001885305 7 1 -0.000551151 0.000161669 0.000394490 8 1 0.000957806 -0.000120195 0.001077253 9 1 0.000768351 0.000075783 -0.000278212 10 1 0.000763919 -0.000077434 -0.000276068 11 6 -0.002232658 -0.000408897 0.001725912 12 1 -0.000134040 -0.000565220 -0.000118677 13 6 -0.002232109 0.000419463 0.001718776 14 1 -0.000135441 0.000566878 -0.000119471 15 8 -0.004487487 -0.000116856 -0.000426505 16 8 -0.004483093 0.000140764 -0.000444119 17 6 -0.004071284 0.000009513 -0.000469967 18 1 -0.000313548 -0.000000158 -0.000034953 19 1 -0.000358341 0.000001245 -0.000097314 20 6 -0.001916858 0.000124440 -0.000945439 21 1 -0.001867999 0.000003181 -0.000072004 22 6 -0.001935840 -0.000141767 -0.000926250 23 1 -0.001869206 -0.000004099 -0.000068540 ------------------------------------------------------------------- Cartesian Forces: Max 0.007479361 RMS 0.001986295 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 = 0.000003540 at pt 33 Maximum DWI gradient std dev = 0.012525696 at pt 49 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 = 0.25522 NET REACTION COORDINATE UP TO THIS POINT = 4.12183 # 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 -0.787114 -1.298538 0.097898 2 6 0 -0.787837 1.298420 0.096731 3 6 0 -2.091309 -0.772629 -0.569074 4 1 0 -2.173636 -1.164546 -1.597607 5 1 0 -2.968345 -1.160352 -0.021933 6 6 0 -2.091731 0.771217 -0.569826 7 1 0 -2.174172 1.162092 -1.598748 8 1 0 -2.969026 1.159001 -0.023144 9 1 0 -0.783214 2.404585 0.142488 10 1 0 -0.781960 -2.404660 0.144762 11 6 0 0.386982 0.779011 -0.784574 12 1 0 0.373482 1.232716 -1.793546 13 6 0 0.387330 -0.779475 -0.783987 14 1 0 0.373964 -1.233956 -1.792607 15 8 0 1.680807 1.155391 -0.259352 16 8 0 1.681227 -1.155116 -0.258410 17 6 0 2.321398 0.000478 0.313778 18 1 0 2.173983 0.000893 1.402787 19 1 0 3.365231 0.000544 -0.029876 20 6 0 -0.633763 0.671135 1.466054 21 1 0 -0.504912 1.311922 2.324226 22 6 0 -0.633252 -0.669853 1.466621 23 1 0 -0.503851 -1.309801 2.325340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.596958 0.000000 3 C 1.556392 2.536056 0.000000 4 H 2.194341 3.295060 1.103747 0.000000 5 H 2.188886 3.288503 1.104030 1.764746 0.000000 6 C 2.536094 1.556400 1.543847 2.193222 2.190798 7 H 3.295033 2.194348 2.193227 2.326639 2.917327 8 H 3.288600 2.188925 2.190804 2.917268 2.319353 9 H 3.703394 1.107121 3.508864 4.207125 4.184567 10 H 1.107126 3.703396 2.210765 2.551567 2.521184 11 C 2.544302 1.557782 2.931886 3.315902 3.949806 12 H 3.366273 2.219488 3.405281 3.503294 4.475845 13 C 1.557712 2.544470 2.487948 2.714554 3.462130 14 H 2.219523 3.366349 2.790597 2.555995 3.783085 15 O 3.498576 2.498291 4.247594 4.693588 5.199389 16 O 2.498046 3.498891 3.804581 4.080871 4.655584 17 C 3.375929 3.376256 4.566082 5.021554 5.426012 18 H 3.487027 3.487367 4.762278 5.409473 5.460939 19 H 4.352690 4.352985 5.537360 5.873181 6.439093 20 C 2.403119 1.514024 2.889747 3.889338 3.319446 21 H 3.442481 2.245431 3.902972 4.929331 4.205366 22 C 1.514041 2.403038 2.506102 3.465111 2.812302 23 H 2.245409 3.442406 3.344579 4.266004 3.406722 6 7 8 9 10 6 C 0.000000 7 H 1.103748 0.000000 8 H 1.104030 1.764745 0.000000 9 H 2.210769 2.551559 2.521246 0.000000 10 H 3.508894 4.207114 4.184631 4.809246 0.000000 11 C 2.488011 2.714617 3.462218 2.207100 3.516512 12 H 2.790654 2.556067 3.783135 2.541545 4.280490 13 C 2.931938 3.315843 3.949898 3.516642 2.207043 14 H 3.405227 3.503088 4.475804 4.280495 2.541674 15 O 3.804738 4.081041 4.655830 2.791660 4.347700 16 O 4.247700 4.693619 5.199552 4.348064 2.791272 17 C 4.566236 5.021679 5.426258 3.930355 3.929897 18 H 4.762449 5.409626 5.461230 4.013864 4.013342 19 H 5.537501 5.873290 6.439322 4.797782 4.797364 20 C 2.506092 3.465099 2.812326 2.186095 3.350864 21 H 3.344532 4.265982 3.406668 2.455880 4.317384 22 C 2.889803 3.889337 3.319631 3.350819 2.186088 23 H 3.903074 4.929370 4.205645 4.317354 2.455806 11 12 13 14 15 11 C 0.000000 12 H 1.106370 0.000000 13 C 1.558487 2.251292 0.000000 14 H 2.251297 2.466673 1.106366 0.000000 15 O 1.446203 2.017134 2.385798 3.125330 0.000000 16 O 2.385952 3.125473 1.446204 2.017154 2.310507 17 C 2.356789 3.123076 2.356700 3.123009 1.439673 18 H 2.929742 3.869850 2.929690 3.869814 2.082978 19 H 3.169471 3.685015 3.169386 3.684954 2.055143 20 C 2.473638 3.457587 2.865237 3.906886 2.927246 21 H 3.277820 4.211163 3.851107 4.919576 3.387735 22 C 2.864954 3.906657 2.473629 3.457638 3.415460 23 H 3.850751 4.919281 3.277707 4.211151 4.186948 16 17 18 19 20 16 O 0.000000 17 C 1.439658 0.000000 18 H 2.082965 1.098942 0.000000 19 H 2.055151 1.098947 1.863222 0.000000 20 C 3.415867 3.241990 2.887328 4.321973 0.000000 21 H 4.187540 3.708075 3.121590 4.715879 1.078735 22 C 2.927119 3.241658 2.886961 4.321666 1.340988 23 H 3.387367 3.707458 3.120868 4.715277 2.163182 21 22 23 21 H 0.000000 22 C 2.163190 0.000000 23 H 2.621723 1.078738 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322339 1.1593685 1.0526121 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 387.5227500096 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) = -0.113279758894 A.U. after 10 cycles NFock= 9 Conv=0.83D-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 0.003188699 -0.000962827 -0.000583999 2 6 0.003210995 0.000953044 -0.000596651 3 6 0.002515643 -0.000249248 0.001958691 4 1 -0.000176741 -0.000044332 0.000315200 5 1 0.000449662 0.000117900 0.000480242 6 6 0.002530486 0.000249088 0.001957775 7 1 -0.000176660 0.000044161 0.000315838 8 1 0.000453179 -0.000116572 0.000481535 9 1 0.000422487 0.000071232 -0.000071360 10 1 0.000420368 -0.000071881 -0.000070694 11 6 0.000049864 -0.000204024 -0.001415601 12 1 -0.000015911 -0.000114015 -0.000151620 13 6 0.000038079 0.000200303 -0.001406576 14 1 -0.000017705 0.000113204 -0.000150752 15 8 -0.001960005 0.000299092 -0.000231419 16 8 -0.001957480 -0.000278804 -0.000245677 17 6 -0.002373345 0.000006694 0.000124060 18 1 -0.000284921 0.000000107 -0.000000470 19 1 -0.000180386 0.000000676 0.000068705 20 6 -0.002072178 0.000161995 -0.000253062 21 1 -0.000985406 -0.000160316 -0.000141966 22 6 -0.002090364 -0.000175185 -0.000241592 23 1 -0.000988356 0.000159708 -0.000140606 ------------------------------------------------------------------- Cartesian Forces: Max 0.003210995 RMS 0.001034322 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 = 0.000000570 at pt 24 Maximum DWI gradient std dev = 0.022127978 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25317 NET REACTION COORDINATE UP TO THIS POINT = 4.37500 # 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 -0.775810 -1.301570 0.095949 2 6 0 -0.776450 1.301417 0.094738 3 6 0 -2.082815 -0.773420 -0.560388 4 1 0 -2.179876 -1.166224 -1.586680 5 1 0 -2.953907 -1.157326 -0.000603 6 6 0 -2.083182 0.772012 -0.561144 7 1 0 -2.180383 1.163767 -1.587824 8 1 0 -2.954482 1.156049 -0.001771 9 1 0 -0.765193 2.407572 0.140178 10 1 0 -0.764031 -2.407678 0.142475 11 6 0 0.388127 0.778726 -0.791863 12 1 0 0.373982 1.231154 -1.801417 13 6 0 0.388434 -0.779214 -0.791235 14 1 0 0.374383 -1.232462 -1.800420 15 8 0 1.676972 1.156180 -0.260950 16 8 0 1.677405 -1.155843 -0.260051 17 6 0 2.312369 0.000506 0.315922 18 1 0 2.156836 0.000901 1.403908 19 1 0 3.358444 0.000578 -0.020808 20 6 0 -0.642971 0.671218 1.465078 21 1 0 -0.544827 1.310934 2.327913 22 6 0 -0.642546 -0.669989 1.465683 23 1 0 -0.543949 -1.308855 2.329100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.602987 0.000000 3 C 1.554986 2.537859 0.000000 4 H 2.195668 3.299397 1.103174 0.000000 5 H 2.185002 3.285701 1.104330 1.764893 0.000000 6 C 2.537861 1.554992 1.545433 2.194957 2.189684 7 H 3.299364 2.195675 2.194958 2.329992 2.916348 8 H 3.285735 2.185011 2.189682 2.916317 2.313376 9 H 3.709422 1.107146 3.513636 4.213715 4.185546 10 H 1.107148 3.709423 2.214499 2.556522 2.525750 11 C 2.543736 1.554190 2.927165 3.318012 3.942535 12 H 3.367003 2.218971 3.405044 3.509376 4.474664 13 C 1.554161 2.543801 2.482014 2.716381 3.455331 14 H 2.218994 3.366983 2.790380 2.564042 3.784508 15 O 3.490567 2.483321 4.236628 4.693229 5.183159 16 O 2.483191 3.490760 3.791531 4.079052 4.638574 17 C 3.358667 3.358882 4.548024 5.016116 5.401336 18 H 3.465199 3.465463 4.736314 5.395634 5.425296 19 H 4.336045 4.336229 5.522456 5.872510 6.417704 20 C 2.405007 1.514199 2.874481 3.879626 3.291234 21 H 3.443863 2.245175 3.879719 4.912610 4.161485 22 C 1.514208 2.404966 2.487978 3.453484 2.780266 23 H 2.245168 3.443828 3.317219 4.246167 3.355350 6 7 8 9 10 6 C 0.000000 7 H 1.103173 0.000000 8 H 1.104331 1.764894 0.000000 9 H 2.214499 2.556522 2.525757 0.000000 10 H 3.513641 4.213693 4.185575 4.815251 0.000000 11 C 2.482065 2.716442 3.455380 2.202723 3.514772 12 H 2.790474 2.564166 3.784579 2.539975 4.279589 13 C 2.927137 3.317913 3.942535 3.514825 2.202699 14 H 3.404900 3.509123 4.474535 4.279533 2.540070 15 O 3.791630 4.079196 4.638700 2.773275 4.338471 16 O 4.236662 4.693198 5.183236 4.338709 2.773035 17 C 4.548114 5.016198 5.401475 3.911041 3.910712 18 H 4.736433 5.395756 5.425484 3.990906 3.990480 19 H 5.522533 5.872577 6.417828 4.777439 4.777149 20 C 2.487960 3.453469 2.780251 2.187515 3.353139 21 H 3.317171 4.246139 3.355273 2.457104 4.318826 22 C 2.874514 3.879628 3.291335 3.353117 2.187510 23 H 3.879789 4.912644 4.161656 4.318815 2.457067 11 12 13 14 15 11 C 0.000000 12 H 1.106386 0.000000 13 C 1.557940 2.249945 0.000000 14 H 2.249945 2.463616 1.106383 0.000000 15 O 1.444113 2.019020 2.384802 3.126070 0.000000 16 O 2.384873 3.126096 1.444110 2.019028 2.312023 17 C 2.352769 3.123293 2.352719 3.123284 1.439476 18 H 2.924851 3.868617 2.924804 3.868596 2.082472 19 H 3.165885 3.686719 3.165848 3.686736 2.054369 20 C 2.483647 3.466657 2.873760 3.914394 2.931978 21 H 3.299492 4.231068 3.868950 4.935274 3.415047 22 C 2.873601 3.914284 2.483653 3.466691 3.419989 23 H 3.868743 4.935121 3.299447 4.231088 4.209186 16 17 18 19 20 16 O 0.000000 17 C 1.439468 0.000000 18 H 2.082467 1.099047 0.000000 19 H 2.054371 1.098936 1.863780 0.000000 20 C 3.420288 3.241056 2.879581 4.320757 0.000000 21 H 4.209615 3.732144 3.141489 4.740153 1.078588 22 C 2.931959 3.240839 2.879315 4.320560 1.341208 23 H 3.414898 3.731738 3.140969 4.739764 2.162644 21 22 23 21 H 0.000000 22 C 2.162648 0.000000 23 H 2.619789 1.078591 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299648 1.1649020 1.0565604 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 387.7792673800 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 0.000001 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) = -0.113820902396 A.U. after 10 cycles NFock= 9 Conv=0.88D-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=6.00D-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 0.001178276 -0.000247589 -0.000119220 2 6 0.001187101 0.000243517 -0.000123541 3 6 0.000754488 -0.000107600 0.001071464 4 1 -0.000053549 0.000008462 0.000153435 5 1 0.000148773 0.000027896 0.000168635 6 6 0.000760512 0.000108983 0.001070575 7 1 -0.000053016 -0.000008413 0.000153514 8 1 0.000149851 -0.000027189 0.000168638 9 1 0.000163581 0.000002322 -0.000011328 10 1 0.000162652 -0.000002630 -0.000011239 11 6 0.000226950 -0.000020389 -0.000968975 12 1 0.000011735 0.000005327 -0.000072962 13 6 0.000222611 0.000016380 -0.000963285 14 1 0.000010986 -0.000006185 -0.000072350 15 8 -0.000222625 0.000049846 -0.000498524 16 8 -0.000219004 -0.000040053 -0.000505118 17 6 -0.001096926 0.000003733 0.000536142 18 1 -0.000228391 0.000000096 0.000010009 19 1 -0.000065671 0.000000401 0.000173780 20 6 -0.001117858 0.000103097 0.000066107 21 1 -0.000393936 -0.000115653 -0.000148044 22 6 -0.001130031 -0.000110319 0.000070892 23 1 -0.000396512 0.000115959 -0.000148606 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187101 RMS 0.000446021 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 = 0.000000141 at pt 22 Maximum DWI gradient std dev = 0.032188533 at pt 49 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 = 0.25504 NET REACTION COORDINATE UP TO THIS POINT = 4.63004 # 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 -0.767999 -1.302484 0.094908 2 6 0 -0.768569 1.302297 0.093675 3 6 0 -2.078938 -0.773892 -0.551899 4 1 0 -2.186075 -1.166562 -1.576879 5 1 0 -2.945271 -1.156486 0.016375 6 6 0 -2.079258 0.772507 -0.552664 7 1 0 -2.186514 1.164117 -1.578037 8 1 0 -2.945775 1.155302 0.015194 9 1 0 -0.752694 2.408404 0.138865 10 1 0 -0.751627 -2.408540 0.141157 11 6 0 0.390226 0.778719 -0.798380 12 1 0 0.374108 1.232014 -1.807390 13 6 0 0.390514 -0.779249 -0.797709 14 1 0 0.374471 -1.233418 -1.806328 15 8 0 1.679236 1.155139 -0.268291 16 8 0 1.679702 -1.154750 -0.267417 17 6 0 2.300884 0.000543 0.326120 18 1 0 2.118166 0.000922 1.410217 19 1 0 3.354864 0.000636 0.014871 20 6 0 -0.651047 0.671239 1.465228 21 1 0 -0.574426 1.310544 2.330279 22 6 0 -0.650727 -0.670065 1.465859 23 1 0 -0.573793 -1.308519 2.331514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.604781 0.000000 3 C 1.554455 2.538581 0.000000 4 H 2.196425 3.300809 1.102838 0.000000 5 H 2.183574 3.284756 1.104467 1.764919 0.000000 6 C 2.538569 1.554458 1.546398 2.195544 2.189703 7 H 3.300764 2.196425 2.195543 2.330679 2.916001 8 H 3.284779 2.183574 2.189700 2.915972 2.311789 9 H 3.711180 1.107143 3.516118 4.216485 4.186985 10 H 1.107144 3.711180 2.216790 2.559647 2.528890 11 C 2.543787 1.553288 2.927136 3.320769 3.941368 12 H 3.368505 2.219166 3.408423 3.515799 4.477648 13 C 1.553284 2.543791 2.481662 2.719545 3.454345 14 H 2.219167 3.368443 2.793559 2.571675 3.787988 15 O 3.487232 2.478795 4.233848 4.695032 5.177906 16 O 2.478779 3.487335 3.788583 4.081552 4.633672 17 C 3.342063 3.342176 4.533598 5.011621 5.381153 18 H 3.429119 3.429301 4.697438 5.367705 5.377805 19 H 4.324642 4.324723 5.517910 5.882009 6.405516 20 C 2.405626 1.514333 2.862879 3.871465 3.271577 21 H 3.444164 2.245029 3.862043 4.898913 4.130532 22 C 1.514336 2.405616 2.474250 3.444133 2.757271 23 H 2.245030 3.444158 3.296264 4.230264 3.317663 6 7 8 9 10 6 C 0.000000 7 H 1.102838 0.000000 8 H 1.104467 1.764920 0.000000 9 H 2.216787 2.559657 2.528866 0.000000 10 H 3.516113 4.216444 4.187018 4.816945 0.000000 11 C 2.481686 2.719556 3.454363 2.200129 3.513570 12 H 2.793652 2.571769 3.788050 2.538008 4.279923 13 C 2.927075 3.320640 3.941335 3.513577 2.200124 14 H 3.408254 3.515527 4.477495 4.279854 2.538051 15 O 3.788608 4.081609 4.633691 2.765996 4.333192 16 O 4.233848 4.694944 5.177958 4.333323 2.765914 17 C 4.533634 5.011633 5.381225 3.893225 3.893034 18 H 4.697512 5.367770 5.377935 3.956532 3.956227 19 H 5.517931 5.881999 6.405568 4.762852 4.762703 20 C 2.474254 3.444133 2.757298 2.187994 3.353851 21 H 3.296265 4.230272 3.317681 2.457513 4.319171 22 C 2.862892 3.871455 3.271642 3.353846 2.187992 23 H 3.862069 4.898916 4.130623 4.319171 2.457505 11 12 13 14 15 11 C 0.000000 12 H 1.106272 0.000000 13 C 1.557967 2.250534 0.000000 14 H 2.250534 2.465433 1.106273 0.000000 15 O 1.443687 2.019429 2.383893 3.126208 0.000000 16 O 2.383899 3.126138 1.443682 2.019422 2.309890 17 C 2.349611 3.127436 2.349592 3.127470 1.439745 18 H 2.910094 3.861389 2.910049 3.861377 2.083811 19 H 3.171099 3.704300 3.171100 3.704376 2.054456 20 C 2.493937 3.474974 2.882646 3.922051 2.944396 21 H 3.316910 4.245726 3.883638 4.948097 3.443212 22 C 2.882591 3.922034 2.493961 3.474997 3.430361 23 H 3.883571 4.948065 3.316934 4.245772 4.231399 16 17 18 19 20 16 O 0.000000 17 C 1.439742 0.000000 18 H 2.083815 1.099387 0.000000 19 H 2.054451 1.098976 1.864514 0.000000 20 C 3.430552 3.234393 2.849718 4.312838 0.000000 21 H 4.231642 3.741679 3.132360 4.745133 1.078376 22 C 2.944497 3.234305 2.849577 4.312767 1.341304 23 H 3.443302 3.741526 3.132103 4.745004 2.162374 21 22 23 21 H 0.000000 22 C 2.162373 0.000000 23 H 2.619063 1.078379 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281855 1.1668901 1.0586537 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 387.8796448268 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 0.000001 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) = -0.114008299832 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.17D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.36D-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=5.91D-09 Max=3.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132170 0.000001591 0.000036322 2 6 0.000133437 -0.000002472 0.000036171 3 6 0.000028936 -0.000020239 0.000180224 4 1 -0.000010037 0.000005718 0.000041892 5 1 0.000026803 0.000005178 0.000016119 6 6 0.000029962 0.000021360 0.000180148 7 1 -0.000009880 -0.000005539 0.000041796 8 1 0.000026925 -0.000004979 0.000016086 9 1 0.000016156 -0.000010202 0.000003719 10 1 0.000015919 0.000010096 0.000003641 11 6 0.000049171 0.000006074 -0.000129261 12 1 -0.000007302 0.000000398 -0.000007823 13 6 0.000049262 -0.000007473 -0.000128206 14 1 -0.000007257 -0.000000576 -0.000007672 15 8 0.000302899 -0.000196210 -0.000395736 16 8 0.000303964 0.000197940 -0.000394992 17 6 -0.000459164 0.000000893 0.000508725 18 1 -0.000121732 -0.000000036 -0.000159883 19 1 -0.000188824 0.000000139 0.000187883 20 6 -0.000103074 0.000050549 0.000076193 21 1 -0.000051318 -0.000052318 -0.000090591 22 6 -0.000105105 -0.000052895 0.000077014 23 1 -0.000051910 0.000053005 -0.000091770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508725 RMS 0.000141009 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 = 0.000000236 at pt 15 Maximum DWI gradient std dev = 0.087994406 at pt 39 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 = 0.24027 NET REACTION COORDINATE UP TO THIS POINT = 4.87031 # 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 -0.765223 -1.302477 0.094807 2 6 0 -0.765762 1.302274 0.093594 3 6 0 -2.078252 -0.773950 -0.547940 4 1 0 -2.188850 -1.166584 -1.572472 5 1 0 -2.942681 -1.156461 0.023254 6 6 0 -2.078559 0.772600 -0.548685 7 1 0 -2.189277 1.164201 -1.573600 8 1 0 -2.943159 1.155318 0.022110 9 1 0 -0.749252 2.408363 0.138828 10 1 0 -0.748247 -2.408516 0.141074 11 6 0 0.390522 0.779038 -0.801916 12 1 0 0.372053 1.232825 -1.810499 13 6 0 0.390819 -0.779595 -0.801224 14 1 0 0.372470 -1.234285 -1.809403 15 8 0 1.683068 1.152537 -0.277471 16 8 0 1.683535 -1.152135 -0.276523 17 6 0 2.285116 0.000576 0.342938 18 1 0 2.064013 0.000977 1.420194 19 1 0 3.349305 0.000677 0.068906 20 6 0 -0.649483 0.671240 1.465276 21 1 0 -0.576197 1.310548 2.330378 22 6 0 -0.649196 -0.670115 1.465900 23 1 0 -0.575638 -1.308586 2.331596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.604751 0.000000 3 C 1.554512 2.538681 0.000000 4 H 2.196588 3.300941 1.102750 0.000000 5 H 2.183521 3.284707 1.104452 1.764853 0.000000 6 C 2.538676 1.554513 1.546551 2.195618 2.189772 7 H 3.300910 2.196587 2.195617 2.330785 2.915996 8 H 3.284729 2.183521 2.189771 2.915974 2.311779 9 H 3.711135 1.107136 3.516391 4.216780 4.187177 10 H 1.107136 3.711135 2.217083 2.560073 2.529242 11 C 2.544123 1.553289 2.927648 3.321500 3.941739 12 H 3.369175 2.219238 3.409574 3.517391 4.478705 13 C 1.553289 2.544122 2.482034 2.720160 3.454564 14 H 2.219237 3.369140 2.794501 2.573145 3.788788 15 O 3.487093 2.481307 4.234624 4.695434 5.178751 16 O 2.481312 3.487143 3.790479 4.083510 4.635921 17 C 3.326272 3.326326 4.520236 5.004740 5.363841 18 H 3.385295 3.385391 4.651067 5.329737 5.325231 19 H 4.316042 4.316079 5.517148 5.893027 6.397666 20 C 2.405648 1.514344 2.860594 3.869775 3.267824 21 H 3.444040 2.244818 3.858240 4.895822 4.124221 22 C 1.514344 2.405645 2.471545 3.442197 2.752786 23 H 2.244818 3.444037 3.291719 4.226626 3.309755 6 7 8 9 10 6 C 0.000000 7 H 1.102751 0.000000 8 H 1.104452 1.764854 0.000000 9 H 2.217081 2.560082 2.529224 0.000000 10 H 3.516390 4.216749 4.187207 4.816879 0.000000 11 C 2.482041 2.720149 3.454568 2.199723 3.513762 12 H 2.794544 2.573177 3.788812 2.537536 4.280545 13 C 2.927612 3.321415 3.941723 3.513764 2.199722 14 H 3.409478 3.517227 4.478621 4.280508 2.537555 15 O 3.790481 4.083521 4.635918 2.768859 4.332156 16 O 4.234623 4.695369 5.178786 4.332218 2.768835 17 C 4.520251 5.004730 5.363881 3.878979 3.878887 18 H 4.651106 5.329762 5.325309 3.918145 3.917986 19 H 5.517154 5.893004 6.397694 4.753946 4.753877 20 C 2.471553 3.442200 2.752819 2.187924 3.353828 21 H 3.291730 4.226640 3.309789 2.457241 4.319038 22 C 2.860605 3.869770 3.267874 3.353827 2.187924 23 H 3.858255 4.895821 4.124283 4.319037 2.457240 11 12 13 14 15 11 C 0.000000 12 H 1.106121 0.000000 13 C 1.558634 2.251405 0.000000 14 H 2.251406 2.467110 1.106122 0.000000 15 O 1.444029 2.018758 2.382722 3.124325 0.000000 16 O 2.382718 3.124276 1.444026 2.018752 2.304672 17 C 2.346524 3.132976 2.346516 3.132997 1.440272 18 H 2.888550 3.849358 2.888524 3.849350 2.086451 19 H 3.180970 3.730198 3.180973 3.730244 2.055019 20 C 2.496676 3.477013 2.885164 3.924148 2.951205 21 H 3.320890 4.248774 3.887255 4.951155 3.454001 22 C 2.885142 3.924145 2.496691 3.477024 3.435238 23 H 3.887227 4.951145 3.320908 4.248800 4.238645 16 17 18 19 20 16 O 0.000000 17 C 1.440269 0.000000 18 H 2.086452 1.099713 0.000000 19 H 2.055014 1.098904 1.864928 0.000000 20 C 3.435336 3.212679 2.795415 4.288334 0.000000 21 H 4.238766 3.721970 3.084497 4.715886 1.078187 22 C 2.951273 3.212640 2.795345 4.288305 1.341355 23 H 3.454074 3.721905 3.084374 4.715836 2.162331 21 22 23 21 H 0.000000 22 C 2.162332 0.000000 23 H 2.619135 1.078187 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267735 1.1684956 1.0611320 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 387.9872846380 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 0.000001 0.000952 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) = -0.114056265745 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=3.11D-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 0.000014270 -0.000001452 -0.000009906 2 6 0.000014525 0.000001318 -0.000009711 3 6 -0.000000801 -0.000001477 0.000021973 4 1 -0.000000957 0.000000881 0.000005068 5 1 0.000003585 0.000000731 0.000001636 6 6 -0.000000765 0.000001777 0.000022321 7 1 -0.000000974 -0.000000813 0.000005124 8 1 0.000003629 -0.000000741 0.000001682 9 1 0.000000653 -0.000000629 -0.000000555 10 1 0.000000604 0.000000601 -0.000000590 11 6 0.000032566 0.000007654 -0.000036276 12 1 -0.000004138 -0.000003692 -0.000000881 13 6 0.000032559 -0.000007710 -0.000036051 14 1 -0.000004062 0.000003636 -0.000000904 15 8 0.000126865 -0.000216215 0.000144289 16 8 0.000126411 0.000215870 0.000145002 17 6 -0.000051369 0.000000687 0.000037014 18 1 0.000055905 -0.000000031 -0.000373207 19 1 -0.000384892 0.000000077 0.000095531 20 6 0.000016453 0.000007810 -0.000003243 21 1 0.000001841 -0.000000767 -0.000002463 22 6 0.000016290 -0.000008274 -0.000003319 23 1 0.000001802 0.000000758 -0.000002533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384892 RMS 0.000083255 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 = 0.000000809 at pt 21 Maximum DWI gradient std dev = 0.426369266 at pt 139 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 = 0.25112 NET REACTION COORDINATE UP TO THIS POINT = 5.12143 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000339 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040098 -1.360478 0.299931 2 6 0 -1.041498 1.360704 0.299101 3 6 0 -2.117880 -0.771860 -0.578048 4 1 0 -2.052399 -1.158599 -1.611510 5 1 0 -3.093484 -1.136845 -0.188944 6 6 0 -2.118427 0.770486 -0.578773 7 1 0 -2.052722 1.156306 -1.612573 8 1 0 -3.094489 1.135153 -0.190514 9 1 0 -0.876458 2.431188 0.183770 10 1 0 -0.874487 -2.431014 0.185647 11 6 0 0.597435 0.692246 -0.971778 12 1 0 0.242405 1.420523 -1.675272 13 6 0 0.597461 -0.693026 -0.971012 14 1 0 0.243167 -1.421820 -1.674416 15 8 0 1.711289 1.164750 -0.247791 16 8 0 1.711703 -1.164571 -0.246779 17 6 0 2.367061 0.000424 0.324492 18 1 0 2.200048 0.000912 1.409548 19 1 0 3.412600 0.000464 -0.007861 20 6 0 -0.639993 0.710298 1.445036 21 1 0 -0.166357 1.248014 2.261336 22 6 0 -0.639374 -0.708920 1.445572 23 1 0 -0.165401 -1.245653 2.262303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.721183 0.000000 3 C 1.509613 2.544763 0.000000 4 H 2.172352 3.319525 1.105395 0.000000 5 H 2.122593 3.269034 1.111944 1.762959 0.000000 6 C 2.544784 1.509568 1.542346 2.189126 2.177295 7 H 3.319228 2.172291 2.189134 2.314905 2.892826 8 H 3.269439 2.122585 2.177303 2.892487 2.271999 9 H 3.796973 1.089254 3.518666 4.182396 4.217224 10 H 1.089282 3.797090 2.209536 2.497257 2.595985 11 C 2.917608 2.179007 3.109914 3.294921 4.193004 12 H 3.644202 2.355872 3.403144 3.452834 4.458414 13 C 2.177703 2.918421 2.744761 2.765639 3.798906 14 H 2.355542 3.645213 2.683097 2.311464 3.663478 15 O 3.774508 2.813419 4.303726 4.628502 5.327912 16 O 2.812416 3.775595 3.863893 4.003872 4.805615 17 C 3.668976 3.670052 4.639579 4.962163 5.601298 18 H 3.685536 3.686427 4.815830 5.343647 5.645453 19 H 4.666200 4.667277 5.613182 5.812172 6.607223 20 C 2.399888 1.377463 2.910982 3.850993 3.478714 21 H 3.378574 2.151496 3.993799 4.934356 4.501055 22 C 1.377534 2.399884 2.506986 3.397734 2.979499 23 H 2.151554 3.378581 3.479117 4.309846 3.820226 6 7 8 9 10 6 C 0.000000 7 H 1.105403 0.000000 8 H 1.111946 1.762946 0.000000 9 H 2.209500 2.497152 2.596046 0.000000 10 H 3.518711 4.182188 4.217517 4.862202 0.000000 11 C 2.745265 2.765737 3.799585 2.555694 3.641558 12 H 2.682981 2.311136 3.663442 2.393603 4.420951 13 C 3.109947 3.294708 4.193079 3.642344 2.554427 14 H 3.403493 3.452776 4.458702 4.421774 2.393210 15 O 3.864158 4.003808 4.806210 2.913167 4.450126 16 O 4.304017 4.628473 5.328356 4.451228 2.911915 17 C 4.639880 4.962133 5.601907 4.055716 4.054479 18 H 4.816108 5.343613 5.646133 4.107756 4.106697 19 H 5.613479 5.812127 6.607805 4.933676 4.932408 20 C 2.507029 3.397602 2.979946 2.146665 3.392475 21 H 3.479199 4.309751 3.820767 2.494077 4.283127 22 C 2.911050 3.850827 3.479220 3.392437 2.146693 23 H 3.993851 4.934172 4.501567 4.283114 2.494069 11 12 13 14 15 11 C 0.000000 12 H 1.073004 0.000000 13 C 1.385272 2.255911 0.000000 14 H 2.255767 2.842344 1.073053 0.000000 15 O 1.409996 2.064157 2.283636 3.298635 0.000000 16 O 2.283635 3.298809 1.410108 2.064201 2.329321 17 C 2.300111 3.244981 2.300149 3.244894 1.453685 18 H 2.952461 3.919666 2.952440 3.919743 2.083309 19 H 3.054972 3.853176 3.055094 3.853000 2.075473 20 C 2.715244 3.319544 3.055798 3.880320 2.932698 21 H 3.368276 3.961531 3.846964 4.773454 3.134997 22 C 3.055576 3.879656 2.714755 3.319853 3.450179 23 H 3.846642 4.772767 3.367742 3.961782 3.953806 16 17 18 19 20 16 O 0.000000 17 C 1.453635 0.000000 18 H 2.083327 1.097834 0.000000 19 H 2.075437 1.097092 1.865297 0.000000 20 C 3.450775 3.286626 2.927510 4.363288 0.000000 21 H 3.954531 3.424332 2.807254 4.417530 1.086192 22 C 2.932445 3.286128 2.927025 4.362819 1.419219 23 H 3.134579 3.423621 2.806503 4.416848 2.172305 21 22 23 21 H 0.000000 22 C 2.172282 0.000000 23 H 2.493668 1.086178 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9491355 1.0783583 0.9917236 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 381.9758782936 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= 0.005470 0.000002 -0.004291 Rot= 1.000000 -0.000001 -0.000504 -0.000003 Ang= -0.06 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) = -0.710521986883E-02 A.U. after 18 cycles NFock= 17 Conv=0.56D-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=2.33D-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=9.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.38D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.03D-07 Max=6.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.73D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008174172 -0.003141544 0.007034915 2 6 -0.008149346 0.003139700 0.007000109 3 6 0.000332480 0.000041233 0.000158282 4 1 0.000266395 -0.000023288 0.000063787 5 1 -0.000121857 0.000064238 -0.000236166 6 6 0.000327197 -0.000039675 0.000156046 7 1 0.000265679 0.000022629 0.000063931 8 1 -0.000121656 -0.000065604 -0.000235180 9 1 -0.000204995 0.000074376 0.000086749 10 1 -0.000201539 -0.000070095 0.000084698 11 6 0.007905643 -0.002513443 -0.007673958 12 1 -0.000603526 0.000104623 0.000959694 13 6 0.007929872 0.002512571 -0.007701958 14 1 -0.000603190 -0.000104874 0.000967243 15 8 0.000236521 0.000326134 0.000618329 16 8 0.000223723 -0.000323324 0.000609351 17 6 0.000642922 0.000003669 0.000362169 18 1 0.000016114 -0.000000283 0.000020299 19 1 0.000044870 0.000000126 0.000031782 20 6 -0.000529111 0.002510129 -0.000925056 21 1 0.000524707 -0.000159523 -0.000254398 22 6 -0.000533002 -0.002517579 -0.000935350 23 1 0.000526269 0.000159805 -0.000255318 ------------------------------------------------------------------- Cartesian Forces: Max 0.008174172 RMS 0.002766885 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 = 0.000020897 at pt 17 Maximum DWI gradient std dev = 0.031764912 at pt 21 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 = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.25777 # 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 -1.053394 -1.365321 0.312009 2 6 0 -1.054748 1.365540 0.311131 3 6 0 -2.117508 -0.771810 -0.577757 4 1 0 -2.047122 -1.158847 -1.610587 5 1 0 -3.096328 -1.135613 -0.193980 6 6 0 -2.118059 0.770437 -0.578484 7 1 0 -2.047469 1.156551 -1.611653 8 1 0 -3.097321 1.133907 -0.195523 9 1 0 -0.881206 2.433420 0.186031 10 1 0 -0.879189 -2.433226 0.187883 11 6 0 0.610613 0.687176 -0.984196 12 1 0 0.229961 1.426339 -1.660994 13 6 0 0.610682 -0.687950 -0.983474 14 1 0 0.230691 -1.427679 -1.660077 15 8 0 1.711698 1.165187 -0.247026 16 8 0 1.712100 -1.165002 -0.246023 17 6 0 2.368088 0.000429 0.325066 18 1 0 2.200374 0.000905 1.409978 19 1 0 3.413609 0.000465 -0.007189 20 6 0 -0.641032 0.714791 1.443085 21 1 0 -0.155948 1.245560 2.257235 22 6 0 -0.640414 -0.713419 1.443618 23 1 0 -0.154963 -1.243192 2.258186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730861 0.000000 3 C 1.508734 2.547124 0.000000 4 H 2.174052 3.324205 1.105211 0.000000 5 H 2.117161 3.267867 1.112531 1.762994 0.000000 6 C 2.547146 1.508705 1.542247 2.189157 2.176667 7 H 3.323928 2.173998 2.189160 2.315398 2.892044 8 H 3.268236 2.117181 2.176669 2.891720 2.269521 9 H 3.804728 1.089098 3.519277 4.182294 4.217721 10 H 1.089117 3.804817 2.209059 2.494515 2.597176 11 C 2.943095 2.216185 3.120333 3.296016 4.205759 12 H 3.651453 2.354453 3.393504 3.445407 4.447463 13 C 2.215007 2.943888 2.759468 2.771090 3.816494 14 H 2.354121 3.652407 2.667512 2.294156 3.647437 15 O 3.789687 2.829294 4.303970 4.624842 5.330442 16 O 2.828336 3.790714 3.864007 3.999228 4.808800 17 C 3.684018 3.685041 4.640261 4.958302 5.605341 18 H 3.695824 3.696689 4.815837 5.339482 5.649726 19 H 4.682027 4.683051 5.613841 5.808139 6.610964 20 C 2.403382 1.369655 2.910973 3.848704 3.483168 21 H 3.377279 2.146988 3.994331 4.931304 4.508246 22 C 1.369696 2.403387 2.504231 3.391962 2.981860 23 H 2.147021 3.377295 3.480856 4.307527 3.830969 6 7 8 9 10 6 C 0.000000 7 H 1.105217 0.000000 8 H 1.112530 1.762987 0.000000 9 H 2.209027 2.494440 2.597206 0.000000 10 H 3.519314 4.182069 4.218002 4.866646 0.000000 11 C 2.759925 2.771175 3.817112 2.577659 3.651053 12 H 2.667439 2.293884 3.647454 2.379161 4.420950 13 C 3.120407 3.295840 4.205867 3.651907 2.576389 14 H 3.393845 3.445374 4.447730 4.421822 2.378637 15 O 3.864289 3.999202 4.809396 2.918750 4.455381 16 O 4.304251 4.624815 5.330859 4.456517 2.917438 17 C 4.640564 4.958290 5.605932 4.061611 4.060333 18 H 4.816121 5.339470 5.650389 4.112336 4.111231 19 H 5.614142 5.808116 6.611533 4.939842 4.938524 20 C 2.504285 3.391849 2.982289 2.142790 3.397390 21 H 3.480937 4.307443 3.831470 2.495374 4.282378 22 C 2.911041 3.848542 3.483646 3.397367 2.142806 23 H 3.994389 4.931126 4.508743 4.282374 2.495363 11 12 13 14 15 11 C 0.000000 12 H 1.072060 0.000000 13 C 1.375126 2.252599 0.000000 14 H 2.252502 2.854018 1.072093 0.000000 15 O 1.408653 2.064716 2.277873 3.303490 0.000000 16 O 2.277880 3.303623 1.408734 2.064732 2.330189 17 C 2.296630 3.247960 2.296653 3.247884 1.454235 18 H 2.954721 3.917303 2.954700 3.917364 2.083272 19 H 3.046785 3.860544 3.046875 3.860389 2.076198 20 C 2.731130 3.301550 3.069635 3.870361 2.931667 21 H 3.377319 3.941335 3.850763 4.758259 3.125041 22 C 3.069368 3.869720 2.730690 3.301805 3.452517 23 H 3.850386 4.757577 3.376813 3.941516 3.944718 16 17 18 19 20 16 O 0.000000 17 C 1.454198 0.000000 18 H 2.083289 1.097799 0.000000 19 H 2.076172 1.097045 1.865557 0.000000 20 C 3.453106 3.288630 2.929901 4.365051 0.000000 21 H 3.945468 3.413852 2.796294 4.406769 1.086215 22 C 2.931406 3.288134 2.929414 4.364582 1.428211 23 H 3.124596 3.413112 2.795505 4.406054 2.175857 21 22 23 21 H 0.000000 22 C 2.175840 0.000000 23 H 2.488753 1.086206 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9432151 1.0746390 0.9886692 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 381.7306795707 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= -0.000083 0.000000 0.000199 Rot= 1.000000 0.000000 -0.000033 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) = -0.942738762228E-02 A.U. after 15 cycles NFock= 14 Conv=0.46D-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=7.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.20D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.34D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.70D-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 -0.012856400 -0.004904477 0.010930925 2 6 -0.012826683 0.004895356 0.010899697 3 6 0.000216486 0.000013379 0.000395502 4 1 0.000463872 -0.000023674 0.000098887 5 1 -0.000251811 0.000118254 -0.000453006 6 6 0.000218166 -0.000012839 0.000395095 7 1 0.000462586 0.000024047 0.000098860 8 1 -0.000250546 -0.000118590 -0.000451325 9 1 -0.000469446 0.000198460 0.000241814 10 1 -0.000467965 -0.000197828 0.000241186 11 6 0.012454238 -0.003636071 -0.012109120 12 1 -0.000829598 0.000272525 0.001215958 13 6 0.012483029 0.003637043 -0.012139093 14 1 -0.000831170 -0.000272573 0.001218362 15 8 0.000652764 0.000538276 0.000986463 16 8 0.000645640 -0.000533703 0.000979886 17 6 0.001062328 0.000003263 0.000591494 18 1 0.000031687 -0.000000414 0.000033638 19 1 0.000083755 0.000000088 0.000057924 20 6 -0.000808070 0.003501252 -0.001264108 21 1 0.000811143 -0.000217151 -0.000354696 22 6 -0.000806143 -0.003502606 -0.001259125 23 1 0.000812137 0.000217983 -0.000355220 ------------------------------------------------------------------- Cartesian Forces: Max 0.012856400 RMS 0.004323099 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 = 0.000015842 at pt 45 Maximum DWI gradient std dev = 0.019058775 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 0.51552 # 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 -1.067068 -1.370468 0.323698 2 6 0 -1.068392 1.370678 0.322787 3 6 0 -2.117455 -0.771812 -0.577259 4 1 0 -2.040953 -1.159030 -1.609466 5 1 0 -3.100036 -1.134111 -0.200235 6 6 0 -2.118003 0.770440 -0.577986 7 1 0 -2.041314 1.156739 -1.610530 8 1 0 -3.101010 1.132400 -0.201758 9 1 0 -0.888179 2.436367 0.189887 10 1 0 -0.886146 -2.436169 0.191733 11 6 0 0.623958 0.683214 -0.997058 12 1 0 0.219645 1.431502 -1.648373 13 6 0 0.624056 -0.683987 -0.996365 14 1 0 0.220354 -1.432852 -1.647438 15 8 0 1.712350 1.165627 -0.246231 16 8 0 1.712748 -1.165439 -0.245232 17 6 0 2.369242 0.000432 0.325703 18 1 0 2.200814 0.000900 1.410454 19 1 0 3.414773 0.000467 -0.006411 20 6 0 -0.641913 0.718453 1.441744 21 1 0 -0.145716 1.243150 2.253217 22 6 0 -0.641293 -0.717082 1.442282 23 1 0 -0.144719 -1.240772 2.254166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.741146 0.000000 3 C 1.507788 2.549682 0.000000 4 H 2.174921 3.328498 1.105098 0.000000 5 H 2.112659 3.267276 1.113047 1.763011 0.000000 6 C 2.549703 1.507767 1.542253 2.189234 2.175868 7 H 3.328238 2.174871 2.189236 2.315769 2.890989 8 H 3.267626 2.112690 2.175869 2.890677 2.266512 9 H 3.813385 1.088960 3.520234 4.182516 4.218154 10 H 1.088974 3.813459 2.208518 2.491783 2.598134 11 C 2.970114 2.253586 3.131881 3.297068 4.219683 12 H 3.660018 2.355465 3.385841 3.438412 4.438441 13 C 2.252493 2.970891 2.774752 2.775578 3.834749 14 H 2.355148 3.660933 2.654733 2.278142 3.634368 15 O 3.805492 2.845761 4.304725 4.620577 5.333852 16 O 2.844837 3.806478 3.864665 3.993926 4.813096 17 C 3.699675 3.700663 4.641352 4.953691 5.610419 18 H 3.706852 3.707698 4.816174 5.334599 5.655226 19 H 4.698440 4.699428 5.614965 5.803376 6.615706 20 C 2.407151 1.363578 2.911097 3.846055 3.488619 21 H 3.376824 2.143398 3.994925 4.927750 4.516504 22 C 1.363609 2.407161 2.502118 3.386375 2.986167 23 H 2.143422 3.376842 3.482611 4.304653 3.843093 6 7 8 9 10 6 C 0.000000 7 H 1.105104 0.000000 8 H 1.113043 1.763005 0.000000 9 H 2.208485 2.491721 2.598141 0.000000 10 H 3.520267 4.182290 4.218429 4.872537 0.000000 11 C 2.775172 2.775653 3.835318 2.601719 3.663903 12 H 2.654681 2.277908 3.634407 2.369858 4.423533 13 C 3.131979 3.296918 4.219809 3.664786 2.600468 14 H 3.386169 3.438384 4.438690 4.424417 2.369291 15 O 3.864950 3.993919 4.813681 2.927069 4.462839 16 O 4.304998 4.620555 5.334250 4.463985 2.925738 17 C 4.641652 4.953690 5.610992 4.069768 4.068479 18 H 4.816458 5.334600 5.655870 4.118636 4.117513 19 H 5.615262 5.803366 6.616258 4.948489 4.947157 20 C 2.502170 3.386266 2.986572 2.139865 3.402031 21 H 3.482684 4.304568 3.843558 2.496468 4.281979 22 C 2.911165 3.845898 3.489078 3.402013 2.139880 23 H 3.994986 4.927576 4.516987 4.281977 2.496461 11 12 13 14 15 11 C 0.000000 12 H 1.071269 0.000000 13 C 1.367201 2.250324 0.000000 14 H 2.250250 2.864354 1.071294 0.000000 15 O 1.407502 2.065154 2.273358 3.307798 0.000000 16 O 2.273372 3.307910 1.407567 2.065170 2.331067 17 C 2.293883 3.250493 2.293897 3.250431 1.454749 18 H 2.957725 3.915109 2.957704 3.915172 2.083216 19 H 3.039107 3.866878 3.039175 3.866741 2.076862 20 C 2.747986 3.286266 3.084460 3.861951 2.931174 21 H 3.386771 3.923184 3.855670 4.744481 3.115391 22 C 3.084164 3.861319 2.747582 3.286508 3.454752 23 H 3.855261 4.743798 3.386293 3.923351 3.935917 16 17 18 19 20 16 O 0.000000 17 C 1.454719 0.000000 18 H 2.083232 1.097749 0.000000 19 H 2.076840 1.097012 1.865798 0.000000 20 C 3.455339 3.290616 2.932057 4.366848 0.000000 21 H 3.936679 3.403626 2.785613 4.396278 1.086281 22 C 2.930911 3.290121 2.931567 4.366379 1.435536 23 H 3.114940 3.402874 2.784802 4.395550 2.178484 21 22 23 21 H 0.000000 22 C 2.178468 0.000000 23 H 2.483922 1.086274 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9365241 1.0704928 0.9853230 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 381.4381651604 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) = -0.124513478599E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.42D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.67D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.37D-08 Max=5.83D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.45D-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 -0.015292731 -0.005907249 0.012439394 2 6 -0.015261138 0.005896629 0.012404810 3 6 -0.000158500 -0.000042522 0.000696038 4 1 0.000624713 -0.000011798 0.000129085 5 1 -0.000376393 0.000155909 -0.000651908 6 6 -0.000155105 0.000043053 0.000695604 7 1 0.000623399 0.000012350 0.000129179 8 1 -0.000374708 -0.000156327 -0.000649969 9 1 -0.000777971 0.000312268 0.000450287 10 1 -0.000776763 -0.000311928 0.000450009 11 6 0.014667533 -0.003235502 -0.014479236 12 1 -0.000758728 0.000307281 0.001161454 13 6 0.014698246 0.003236241 -0.014511162 14 1 -0.000760475 -0.000307568 0.001163254 15 8 0.001161492 0.000633283 0.001180555 16 8 0.001154963 -0.000627862 0.001173378 17 6 0.001359244 0.000003640 0.000753897 18 1 0.000048128 -0.000000431 0.000044319 19 1 0.000113900 0.000000167 0.000078359 20 6 -0.000796509 0.003333287 -0.000942732 21 1 0.000915766 -0.000234523 -0.000388562 22 6 -0.000795151 -0.003333949 -0.000937178 23 1 0.000916787 0.000235552 -0.000388873 ------------------------------------------------------------------- Cartesian Forces: Max 0.015292731 RMS 0.005053766 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 = 0.000010556 at pt 45 Maximum DWI gradient std dev = 0.010373297 at pt 47 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 = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.77328 # 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 -1.081022 -1.375786 0.335029 2 6 0 -1.082318 1.375985 0.334088 3 6 0 -2.117792 -0.771865 -0.576536 4 1 0 -2.033810 -1.159051 -1.608140 5 1 0 -3.104640 -1.132457 -0.207851 6 6 0 -2.118336 0.770494 -0.577264 7 1 0 -2.034185 1.156766 -1.609203 8 1 0 -3.105594 1.130741 -0.209353 9 1 0 -0.897786 2.440088 0.195657 10 1 0 -0.895743 -2.439887 0.197503 11 6 0 0.637398 0.680297 -1.010261 12 1 0 0.211977 1.435903 -1.638115 13 6 0 0.637523 -0.681070 -1.009597 14 1 0 0.212667 -1.437259 -1.637164 15 8 0 1.713283 1.166062 -0.245427 16 8 0 1.713676 -1.165870 -0.244433 17 6 0 2.370517 0.000435 0.326404 18 1 0 2.201374 0.000896 1.410981 19 1 0 3.416108 0.000469 -0.005494 20 6 0 -0.642636 0.721346 1.440944 21 1 0 -0.135913 1.240864 2.249371 22 6 0 -0.642015 -0.719975 1.441488 23 1 0 -0.134905 -1.238474 2.250318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.751772 0.000000 3 C 1.506839 2.552392 0.000000 4 H 2.175014 3.332267 1.105067 0.000000 5 H 2.109255 3.267379 1.113474 1.763007 0.000000 6 C 2.552414 1.506824 1.542359 2.189291 2.174967 7 H 3.332023 2.174969 2.189294 2.315818 2.889671 8 H 3.267709 2.109294 2.174968 2.889373 2.263198 9 H 3.822812 1.088820 3.521553 4.183066 4.218542 10 H 1.088832 3.822872 2.207904 2.489194 2.598637 11 C 2.998375 2.291000 3.144513 3.297881 4.234712 12 H 3.670250 2.359740 3.380682 3.431945 4.431937 13 C 2.289988 2.999137 2.790617 2.778982 3.853612 14 H 2.359440 3.671126 2.645509 2.263825 3.624964 15 O 3.821787 2.862741 4.306080 4.615609 5.338256 16 O 2.861849 3.822734 3.865964 3.987907 4.818570 17 C 3.715801 3.716755 4.642915 4.948229 5.616602 18 H 3.718473 3.719301 4.816905 5.328917 5.662056 19 H 4.715316 4.716269 5.616639 5.797807 6.621526 20 C 2.411056 1.359045 2.911355 3.842938 3.495221 21 H 3.377098 2.140619 3.995582 4.923617 4.525918 22 C 1.359067 2.411068 2.500606 3.380845 2.992487 23 H 2.140636 3.377118 3.484346 4.301145 3.856574 6 7 8 9 10 6 C 0.000000 7 H 1.105073 0.000000 8 H 1.113470 1.763001 0.000000 9 H 2.207871 2.489144 2.598623 0.000000 10 H 3.521583 4.182840 4.218811 4.879976 0.000000 11 C 2.791002 2.779048 3.854134 2.628287 3.680322 12 H 2.645474 2.263624 3.625019 2.366999 4.429253 13 C 3.144632 3.297756 4.234853 3.681228 2.627058 14 H 3.380996 3.431922 4.432169 4.430142 2.366397 15 O 3.866251 3.987918 4.819142 2.938602 4.472814 16 O 4.306344 4.615593 5.338635 4.473963 2.937260 17 C 4.643211 4.948240 5.617154 4.080540 4.079245 18 H 4.817187 5.328931 5.662680 4.126919 4.125782 19 H 5.616932 5.797810 6.622060 4.960029 4.958689 20 C 2.500654 3.380739 2.992867 2.137736 3.406406 21 H 3.484411 4.301058 3.857002 2.497264 4.281990 22 C 2.911422 3.842786 3.495661 3.406392 2.137750 23 H 3.995644 4.923448 4.526385 4.281990 2.497262 11 12 13 14 15 11 C 0.000000 12 H 1.070571 0.000000 13 C 1.361368 2.248933 0.000000 14 H 2.248877 2.873162 1.070591 0.000000 15 O 1.406580 2.065506 2.270046 3.311504 0.000000 16 O 2.270066 3.311596 1.406631 2.065522 2.331931 17 C 2.291853 3.252568 2.291859 3.252519 1.455208 18 H 2.961422 3.913302 2.961402 3.913366 2.083154 19 H 3.031988 3.871999 3.032037 3.871878 2.077447 20 C 2.765606 3.274379 3.100117 3.855628 2.931206 21 H 3.396682 3.907892 3.861723 4.732759 3.106306 22 C 3.099796 3.855005 2.765239 3.274610 3.456912 23 H 3.861284 4.732075 3.396232 3.908048 3.927637 16 17 18 19 20 16 O 0.000000 17 C 1.455185 0.000000 18 H 2.083167 1.097687 0.000000 19 H 2.077429 1.097003 1.866006 0.000000 20 C 3.457497 3.292568 2.933997 4.368666 0.000000 21 H 3.928410 3.393915 2.775487 4.386325 1.086380 22 C 2.930944 3.292074 2.933504 4.368198 1.441321 23 H 3.105850 3.393152 2.774657 4.385585 2.180315 21 22 23 21 H 0.000000 22 C 2.180300 0.000000 23 H 2.479339 1.086374 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9291855 1.0659237 0.9816967 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 381.0990786708 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) = -0.157648965441E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=7.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.66D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=3.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.20D-08 Max=5.07D-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 -0.016187845 -0.006196446 0.012717984 2 6 -0.016156777 0.006185197 0.012683840 3 6 -0.000637134 -0.000098308 0.000974014 4 1 0.000740960 0.000007350 0.000155490 5 1 -0.000469987 0.000170890 -0.000808746 6 6 -0.000632345 0.000098580 0.000973368 7 1 0.000739650 -0.000006693 0.000155623 8 1 -0.000468071 -0.000171387 -0.000806658 9 1 -0.001066286 0.000401273 0.000656861 10 1 -0.001065490 -0.000401152 0.000656994 11 6 0.015421023 -0.002475275 -0.015396647 12 1 -0.000543217 0.000282102 0.000936520 13 6 0.015450293 0.002475096 -0.015428071 14 1 -0.000544758 -0.000282210 0.000938105 15 8 0.001639770 0.000637224 0.001213777 16 8 0.001634312 -0.000631113 0.001206257 17 6 0.001547116 0.000003645 0.000851043 18 1 0.000060282 -0.000000425 0.000051328 19 1 0.000136351 0.000000236 0.000096915 20 6 -0.000707552 0.002771476 -0.000533344 21 1 0.000907842 -0.000226446 -0.000383538 22 6 -0.000706941 -0.002771168 -0.000527331 23 1 0.000908803 0.000227554 -0.000383784 ------------------------------------------------------------------- Cartesian Forces: Max 0.016187845 RMS 0.005287492 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 = 0.000006429 at pt 34 Maximum DWI gradient std dev = 0.007221513 at pt 47 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 1.03106 # 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 -1.095116 -1.381077 0.346076 2 6 0 -1.096385 1.381267 0.345107 3 6 0 -2.118542 -0.771958 -0.575600 4 1 0 -2.025763 -1.158878 -1.606593 5 1 0 -3.110004 -1.130793 -0.216721 6 6 0 -2.119082 0.770587 -0.576328 7 1 0 -2.026151 1.156599 -1.607653 8 1 0 -3.110938 1.129072 -0.218202 9 1 0 -0.910024 2.444481 0.203357 10 1 0 -0.907974 -2.444280 0.205205 11 6 0 0.650874 0.678185 -1.023653 12 1 0 0.207093 1.439531 -1.630492 13 6 0 0.651023 -0.678958 -1.023015 14 1 0 0.207768 -1.440891 -1.629527 15 8 0 1.714490 1.166468 -0.244654 16 8 0 1.714880 -1.166272 -0.243666 17 6 0 2.371905 0.000439 0.327161 18 1 0 2.202020 0.000891 1.411551 19 1 0 3.417616 0.000472 -0.004402 20 6 0 -0.643247 0.723609 1.440536 21 1 0 -0.126716 1.238743 2.245724 22 6 0 -0.642626 -0.722238 1.441085 23 1 0 -0.125697 -1.236341 2.246670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.762344 0.000000 3 C 1.505959 2.555167 0.000000 4 H 2.174487 3.335447 1.105107 0.000000 5 H 2.106931 3.268143 1.113802 1.762984 0.000000 6 C 2.555189 1.505948 1.542545 2.189289 2.174049 7 H 3.335219 2.174445 2.189293 2.315478 2.888182 8 H 3.268454 2.106974 2.174051 2.887897 2.259866 9 H 3.832691 1.088691 3.523176 4.183896 4.218882 10 H 1.088700 3.832738 2.207214 2.486830 2.598501 11 C 3.027408 2.328248 3.158058 3.298334 4.250617 12 H 3.682173 2.367581 3.378174 3.426069 4.428143 13 C 2.327312 3.028155 2.807012 2.781379 3.872931 14 H 2.367297 3.683011 2.640067 2.251381 3.619364 15 O 3.838337 2.880100 4.308034 4.609947 5.343589 16 O 2.879239 3.839248 3.867918 3.981211 4.825090 17 C 3.732181 3.733101 4.644963 4.941953 5.623773 18 H 3.730439 3.731249 4.818020 5.322444 5.670060 19 H 4.732469 4.733388 5.618893 5.791501 6.628323 20 C 2.414897 1.355660 2.911704 3.839284 3.502884 21 H 3.377856 2.138439 3.996268 4.918873 4.536336 22 C 1.355677 2.414911 2.499563 3.375213 3.000532 23 H 2.138451 3.377876 3.486013 4.296962 3.871114 6 7 8 9 10 6 C 0.000000 7 H 1.105113 0.000000 8 H 1.113797 1.762979 0.000000 9 H 2.207182 2.486793 2.598468 0.000000 10 H 3.523201 4.183672 4.219143 4.888761 0.000000 11 C 2.807364 2.781438 3.873406 2.657396 3.699985 12 H 2.640045 2.251211 3.619431 2.370839 4.438147 13 C 3.158194 3.298232 4.250770 3.700909 2.656192 14 H 3.378475 3.426052 4.428358 4.439036 2.370213 15 O 3.868204 3.981239 4.825646 2.953321 4.485219 16 O 4.308289 4.609936 5.343948 4.486367 2.951974 17 C 4.645254 4.941974 5.624304 4.093864 4.092569 18 H 4.818300 5.322470 5.670662 4.137110 4.135964 19 H 5.619182 5.791515 6.628836 4.974416 4.973075 20 C 2.499607 3.375110 3.000885 2.136161 3.410519 21 H 3.486068 4.296873 3.871504 2.497727 4.282375 22 C 2.911770 3.839137 3.503305 3.410510 2.136173 23 H 3.996331 4.918709 4.536787 4.282376 2.497728 11 12 13 14 15 11 C 0.000000 12 H 1.069972 0.000000 13 C 1.357144 2.248132 0.000000 14 H 2.248091 2.880423 1.069988 0.000000 15 O 1.405895 2.065757 2.267688 3.314575 0.000000 16 O 2.267711 3.314652 1.405935 2.065772 2.332741 17 C 2.290412 3.254197 2.290413 3.254159 1.455607 18 H 2.965637 3.911961 2.965620 3.912025 2.083092 19 H 3.025398 3.875889 3.025432 3.875782 2.077958 20 C 2.783710 3.266012 3.116314 3.851568 2.931709 21 H 3.407007 3.895740 3.868735 4.723335 3.097943 22 C 3.115969 3.850954 2.783378 3.266235 3.459035 23 H 3.868267 4.722650 3.406583 3.895888 3.920010 16 17 18 19 20 16 O 0.000000 17 C 1.455589 0.000000 18 H 2.083103 1.097616 0.000000 19 H 2.077943 1.097017 1.866172 0.000000 20 C 3.459618 3.294498 2.935764 4.370513 0.000000 21 H 3.920795 3.384876 2.766068 4.377062 1.086506 22 C 2.931448 3.294007 2.935268 4.370047 1.445847 23 H 3.097484 3.384103 2.765219 4.376311 2.181539 21 22 23 21 H 0.000000 22 C 2.181525 0.000000 23 H 2.475084 1.086501 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214587 1.0609884 0.9778439 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 380.7224822416 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) = -0.191309297992E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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=6.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.89D-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=2.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.27D-09 Max=5.49D-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 -0.016135719 -0.005987204 0.012369963 2 6 -0.016106698 0.005976333 0.012338089 3 6 -0.001112684 -0.000137119 0.001195643 4 1 0.000814848 0.000028853 0.000178489 5 1 -0.000526429 0.000163946 -0.000915686 6 6 -0.001106899 0.000137032 0.001194775 7 1 0.000813596 -0.000028152 0.000178633 8 1 -0.000524436 -0.000164510 -0.000913579 9 1 -0.001304056 0.000457365 0.000833388 10 1 -0.001303682 -0.000457461 0.000833894 11 6 0.015327980 -0.001758992 -0.015376892 12 1 -0.000283048 0.000231999 0.000647652 13 6 0.015354032 0.001757970 -0.015405989 14 1 -0.000284318 -0.000232001 0.000648969 15 8 0.002035006 0.000574543 0.001120122 16 8 0.002030883 -0.000568027 0.001112397 17 6 0.001652081 0.000003413 0.000900375 18 1 0.000065813 -0.000000399 0.000054963 19 1 0.000152325 0.000000291 0.000114660 20 6 -0.000615363 0.002159904 -0.000200858 21 1 0.000835784 -0.000204646 -0.000356943 22 6 -0.000615651 -0.002158872 -0.000194922 23 1 0.000836634 0.000205733 -0.000357142 ------------------------------------------------------------------- Cartesian Forces: Max 0.016135719 RMS 0.005232986 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 = 0.000003884 at pt 34 Maximum DWI gradient std dev = 0.005231008 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.28884 # 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 -1.109254 -1.386184 0.356895 2 6 0 -1.110499 1.386365 0.355898 3 6 0 -2.119708 -0.772076 -0.574468 4 1 0 -2.016916 -1.158494 -1.604807 5 1 0 -3.115963 -1.129261 -0.226680 6 6 0 -2.120243 0.770705 -0.575197 7 1 0 -2.017317 1.156223 -1.605865 8 1 0 -3.116875 1.127533 -0.228140 9 1 0 -0.924777 2.449409 0.212905 10 1 0 -0.922725 -2.449209 0.214760 11 6 0 0.664354 0.676665 -1.037099 12 1 0 0.204954 1.442428 -1.625583 13 6 0 0.664525 -0.677439 -1.036485 14 1 0 0.205615 -1.443791 -1.624607 15 8 0 1.715962 1.166828 -0.243957 16 8 0 1.716350 -1.166628 -0.242974 17 6 0 2.373395 0.000441 0.327969 18 1 0 2.202704 0.000887 1.412155 19 1 0 3.419301 0.000475 -0.003096 20 6 0 -0.643787 0.725374 1.440403 21 1 0 -0.118260 1.236815 2.242309 22 6 0 -0.643166 -0.724001 1.440957 23 1 0 -0.117233 -1.234403 2.243253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.772549 0.000000 3 C 1.505184 2.557919 0.000000 4 H 2.173469 3.338003 1.105208 0.000000 5 H 2.105576 3.269504 1.114030 1.762950 0.000000 6 C 2.557941 1.505176 1.542781 2.189197 2.173199 7 H 3.337789 2.173429 2.189201 2.314717 2.886626 8 H 3.269798 2.105621 2.173200 2.886354 2.256794 9 H 3.842725 1.088578 3.525022 4.184950 4.219171 10 H 1.088585 3.842760 2.206450 2.484758 2.597581 11 C 3.056836 2.365210 3.172362 3.298380 4.267194 12 H 3.695728 2.379038 3.378302 3.420809 4.427076 13 C 2.364344 3.057568 2.823893 2.782900 3.892560 14 H 2.378770 3.696530 2.638393 2.240855 3.617459 15 O 3.854963 2.897741 4.310563 4.603631 5.349750 16 O 2.896910 3.855839 3.870516 3.973906 4.832485 17 C 3.748655 3.749545 4.647489 4.934936 5.631778 18 H 3.742540 3.743333 4.819480 5.315206 5.679017 19 H 4.749761 4.750648 5.621736 5.784561 6.635960 20 C 2.418538 1.353101 2.912113 3.835068 3.511480 21 H 3.378902 2.136692 3.996957 4.913522 4.547576 22 C 1.353113 2.418553 2.498884 3.369369 3.009979 23 H 2.136701 3.378921 3.487578 4.292100 3.886387 6 7 8 9 10 6 C 0.000000 7 H 1.105213 0.000000 8 H 1.114025 1.762946 0.000000 9 H 2.206420 2.484732 2.597531 0.000000 10 H 3.525042 4.184727 4.219424 4.898618 0.000000 11 C 2.824212 2.782953 3.892993 2.688953 3.722507 12 H 2.638382 2.240712 3.617534 2.381247 4.450096 13 C 3.172513 3.298300 4.267356 3.723443 2.687777 14 H 3.378589 3.420796 4.427275 4.450981 2.380606 15 O 3.870801 3.973949 4.833023 2.971067 4.499868 16 O 4.310809 4.603626 5.350089 4.501010 2.969722 17 C 4.647773 4.934967 5.632287 4.109577 4.108286 18 H 4.819756 5.315244 5.679597 4.149047 4.147895 19 H 5.622019 5.784586 6.636453 4.991487 4.990150 20 C 2.498924 3.369268 3.010304 2.134948 3.414379 21 H 3.487625 4.292010 3.886740 2.497866 4.283094 22 C 2.912177 3.834926 3.511879 3.414374 2.134960 23 H 3.997019 4.913361 4.548008 4.283095 2.497870 11 12 13 14 15 11 C 0.000000 12 H 1.069465 0.000000 13 C 1.354103 2.247682 0.000000 14 H 2.247652 2.886219 1.069477 0.000000 15 O 1.405422 2.065911 2.266040 3.317027 0.000000 16 O 2.266066 3.317092 1.405454 2.065925 2.333456 17 C 2.289434 3.255431 2.289431 3.255400 1.455945 18 H 2.970192 3.911125 2.970178 3.911187 2.083037 19 H 3.019293 3.878624 3.019313 3.878528 2.078403 20 C 2.802074 3.261103 3.132816 3.849811 2.932638 21 H 3.417713 3.886814 3.876546 4.716310 3.090435 22 C 3.132449 3.849206 2.801775 3.261320 3.461164 23 H 3.876050 4.715625 3.417314 3.886954 3.913148 16 17 18 19 20 16 O 0.000000 17 C 1.455931 0.000000 18 H 2.083047 1.097541 0.000000 19 H 2.078392 1.097052 1.866291 0.000000 20 C 3.461744 3.296426 2.937378 4.372396 0.000000 21 H 3.913944 3.376635 2.757453 4.368605 1.086648 22 C 2.932381 3.295938 2.936881 4.371932 1.449375 23 H 3.089975 3.375853 2.756587 4.367846 2.182327 21 22 23 21 H 0.000000 22 C 2.182314 0.000000 23 H 2.471218 1.086644 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9135608 1.0557414 0.9738126 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 380.3170704492 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) = -0.224168925826E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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=2.15D-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 -0.015535411 -0.005473736 0.011710111 2 6 -0.015509212 0.005463877 0.011681465 3 6 -0.001526703 -0.000153988 0.001349777 4 1 0.000850679 0.000049036 0.000198188 5 1 -0.000548373 0.000141104 -0.000973908 6 6 -0.001520329 0.000153517 0.001348742 7 1 0.000849536 -0.000048334 0.000198323 8 1 -0.000546425 -0.000141715 -0.000971893 9 1 -0.001478355 0.000480987 0.000966358 10 1 -0.001478370 -0.000481271 0.000967168 11 6 0.014765458 -0.001207080 -0.014777509 12 1 -0.000035689 0.000177914 0.000359636 13 6 0.014787499 0.001205412 -0.014803191 14 1 -0.000036684 -0.000177866 0.000360659 15 8 0.002335022 0.000471342 0.000935132 16 8 0.002332309 -0.000464721 0.000927278 17 6 0.001695476 0.000003059 0.000916813 18 1 0.000063758 -0.000000366 0.000055803 19 1 0.000163009 0.000000329 0.000131922 20 6 -0.000545429 0.001630227 0.000025787 21 1 0.000732068 -0.000176328 -0.000318912 22 6 -0.000546596 -0.001628727 0.000031321 23 1 0.000732761 0.000177328 -0.000319070 ------------------------------------------------------------------- Cartesian Forces: Max 0.015535411 RMS 0.005015758 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 = 0.000002343 at pt 34 Maximum DWI gradient std dev = 0.003922073 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.54665 # 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 -1.123379 -1.390992 0.367521 2 6 0 -1.124601 1.391164 0.366499 3 6 0 -2.121277 -0.772205 -0.573163 4 1 0 -2.007405 -1.157904 -1.602766 5 1 0 -3.122348 -1.127968 -0.237528 6 6 0 -2.121806 0.770833 -0.573893 7 1 0 -2.007817 1.155639 -1.603822 8 1 0 -3.123238 1.126233 -0.238967 9 1 0 -0.941843 2.454712 0.224142 10 1 0 -0.939792 -2.454515 0.226007 11 6 0 0.677827 0.675566 -1.050486 12 1 0 0.205380 1.444674 -1.623300 13 6 0 0.678016 -0.676342 -1.049894 14 1 0 0.206031 -1.446038 -1.622315 15 8 0 1.717687 1.167126 -0.243378 16 8 0 1.718073 -1.166921 -0.242400 17 6 0 2.374980 0.000444 0.328823 18 1 0 2.203358 0.000883 1.412783 19 1 0 3.421161 0.000479 -0.001534 20 6 0 -0.644290 0.726752 1.440459 21 1 0 -0.110634 1.235102 2.239155 22 6 0 -0.643671 -0.725378 1.441018 23 1 0 -0.109600 -1.232680 2.240099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.782157 0.000000 3 C 1.504521 2.560565 0.000000 4 H 2.172064 3.339924 1.105357 0.000000 5 H 2.105028 3.271372 1.114164 1.762915 0.000000 6 C 2.560587 1.504515 1.543038 2.188994 2.172481 7 H 3.339724 2.172028 2.188999 2.313543 2.885100 8 H 3.271648 2.105072 2.172482 2.884842 2.254201 9 H 3.852655 1.088485 3.527003 4.186168 4.219401 10 H 1.088491 3.852680 2.205617 2.483024 2.595793 11 C 3.086381 2.401806 3.187297 3.298044 4.284270 12 H 3.710791 2.393954 3.380928 3.416174 4.428615 13 C 2.401004 3.087099 2.841216 2.783712 3.912375 14 H 2.393702 3.711560 2.640291 2.232196 3.618965 15 O 3.871540 2.915603 4.313631 4.596739 5.356625 16 O 2.914801 3.872384 3.873734 3.966089 4.840581 17 C 3.765118 3.765978 4.650473 4.927281 5.640451 18 H 3.754606 3.755383 4.821215 5.307244 5.688671 19 H 4.767100 4.767957 5.625160 5.777121 6.644291 20 C 2.421892 1.351123 2.912565 3.830304 3.520853 21 H 3.380095 2.135258 3.997637 4.907604 4.559440 22 C 1.351132 2.421908 2.498487 3.363253 3.020503 23 H 2.135265 3.380112 3.489029 4.286591 3.902084 6 7 8 9 10 6 C 0.000000 7 H 1.105361 0.000000 8 H 1.114159 1.762912 0.000000 9 H 2.205589 2.483011 2.595730 0.000000 10 H 3.527020 4.185949 4.219644 4.909228 0.000000 11 C 2.841507 2.783762 3.912768 2.722749 3.747470 12 H 2.640286 2.232076 3.619044 2.397778 4.464866 13 C 3.187459 3.297983 4.284438 3.748414 2.721604 14 H 3.381203 3.416166 4.428799 4.465744 2.397130 15 O 3.874015 3.966147 4.841100 2.991579 4.516503 16 O 4.313867 4.596739 5.356945 4.517636 2.990243 17 C 4.650751 4.927322 5.640939 4.127433 4.126150 18 H 4.821488 5.307293 5.689228 4.162503 4.161348 19 H 5.625436 5.777156 6.644762 5.010987 5.009659 20 C 2.498522 3.363153 3.020802 2.133966 3.417993 21 H 3.489069 4.286501 3.902401 2.497726 4.284104 22 C 2.912627 3.830166 3.521231 3.417992 2.133977 23 H 3.997698 4.907446 4.559852 4.284106 2.497733 11 12 13 14 15 11 C 0.000000 12 H 1.069041 0.000000 13 C 1.351908 2.247417 0.000000 14 H 2.247395 2.890712 1.069050 0.000000 15 O 1.405120 2.065984 2.264897 3.318915 0.000000 16 O 2.264923 3.318969 1.405145 2.065997 2.334047 17 C 2.288801 3.256339 2.288796 3.256315 1.456226 18 H 2.974917 3.910786 2.974908 3.910846 2.082994 19 H 3.013624 3.880344 3.013634 3.880258 2.078793 20 C 2.820535 3.259444 3.149449 3.850279 2.933968 21 H 3.428773 3.881024 3.885027 4.711660 3.083885 22 C 3.149062 3.849683 2.820267 3.259656 3.463347 23 H 3.884506 4.710975 3.428397 3.881158 3.907134 16 17 18 19 20 16 O 0.000000 17 C 1.456215 0.000000 18 H 2.083002 1.097462 0.000000 19 H 2.078785 1.097101 1.866370 0.000000 20 C 3.463924 3.298371 2.938835 4.374324 0.000000 21 H 3.907941 3.369277 2.749681 4.361028 1.086796 22 C 2.933716 3.297886 2.938337 4.373864 1.452130 23 H 3.083425 3.368487 2.748800 4.360260 2.182817 21 22 23 21 H 0.000000 22 C 2.182805 0.000000 23 H 2.467783 1.086792 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9056607 1.0502303 0.9696415 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 379.8904416628 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 0.000068 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) = -0.255501104961E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=5.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.72D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.00D-06 Max=6.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.34D-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 -0.014642949 -0.004808110 0.010901878 2 6 -0.014619836 0.004799574 0.010876824 3 6 -0.001854511 -0.000151260 0.001438261 4 1 0.000853921 0.000065496 0.000214401 5 1 -0.000543091 0.000110153 -0.000989844 6 6 -0.001847931 0.000150441 0.001437136 7 1 0.000852924 -0.000064826 0.000214514 8 1 -0.000541276 -0.000110791 -0.000988003 9 1 -0.001587770 0.000476212 0.001052590 10 1 -0.001588109 -0.000476641 0.001053619 11 6 0.013955525 -0.000816178 -0.013842984 12 1 0.000172024 0.000129958 0.000107346 13 6 0.013973422 0.000814114 -0.013864723 14 1 0.000171275 -0.000129902 0.000108095 15 8 0.002550388 0.000352225 0.000692515 16 8 0.002549031 -0.000345775 0.000684593 17 6 0.001693381 0.000002661 0.000911595 18 1 0.000054435 -0.000000330 0.000054488 19 1 0.000169464 0.000000350 0.000148762 20 6 -0.000502166 0.001211044 0.000168003 21 1 0.000617727 -0.000146067 -0.000275961 22 6 -0.000504113 -0.001209287 0.000172972 23 1 0.000618234 0.000146940 -0.000276076 ------------------------------------------------------------------- Cartesian Forces: Max 0.014642949 RMS 0.004712085 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 = 0.000001395 at pt 34 Maximum DWI gradient std dev = 0.003066206 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.80446 # 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 -1.137461 -1.395426 0.377980 2 6 0 -1.138662 1.395590 0.376935 3 6 0 -2.123229 -0.772330 -0.571711 4 1 0 -1.997383 -1.157125 -1.600459 5 1 0 -3.129011 -1.126980 -0.249058 6 6 0 -2.123751 0.770957 -0.572442 7 1 0 -1.997806 1.154868 -1.601513 8 1 0 -3.129879 1.125236 -0.250477 9 1 0 -0.960958 2.460225 0.236864 10 1 0 -0.958913 -2.460033 0.238742 11 6 0 0.691289 0.674766 -1.063727 12 1 0 0.208122 1.446369 -1.623439 13 6 0 0.691495 -0.675543 -1.063156 14 1 0 0.208764 -1.447734 -1.622448 15 8 0 1.719660 1.167355 -0.242953 16 8 0 1.720046 -1.167145 -0.241982 17 6 0 2.376650 0.000447 0.329721 18 1 0 2.203907 0.000880 1.413423 19 1 0 3.423198 0.000483 0.000327 20 6 0 -0.644788 0.727832 1.440651 21 1 0 -0.103878 1.233616 2.236288 22 6 0 -0.644171 -0.726456 1.441214 23 1 0 -0.102839 -1.231184 2.237231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.791017 0.000000 3 C 1.503961 2.563041 0.000000 4 H 2.170363 3.341234 1.105544 0.000000 5 H 2.105115 3.273640 1.114216 1.762888 0.000000 6 C 2.563062 1.503956 1.543288 2.188673 2.171932 7 H 3.341045 2.170330 2.188679 2.311993 2.883675 8 H 3.273900 2.105157 2.171933 2.883430 2.252216 9 H 3.862268 1.088414 3.529034 4.187500 4.219551 10 H 1.088419 3.862284 2.204724 2.481663 2.593126 11 C 3.115854 2.437994 3.202761 3.297403 4.301705 12 H 3.727207 2.412033 3.385846 3.412178 4.432550 13 C 2.437249 3.116557 2.858943 2.784004 3.932278 14 H 2.411798 3.727946 2.645451 2.225314 3.623510 15 O 3.888000 2.933659 4.317204 4.589383 5.364104 16 O 2.932884 3.888814 3.877546 3.957883 4.849228 17 C 3.781504 3.782337 4.653888 4.919119 5.649635 18 H 3.766504 3.767266 4.823144 5.298613 5.698765 19 H 4.784433 4.785261 5.629149 5.769339 6.653181 20 C 2.424916 1.349557 2.913052 3.825039 3.530837 21 H 3.381341 2.134058 3.998306 4.901187 4.571738 22 C 1.349564 2.424932 2.498316 3.356849 3.031810 23 H 2.134064 3.381357 3.490369 4.280496 3.917934 6 7 8 9 10 6 C 0.000000 7 H 1.105548 0.000000 8 H 1.114212 1.762885 0.000000 9 H 2.204697 2.481661 2.593052 0.000000 10 H 3.529046 4.187284 4.219785 4.920259 0.000000 11 C 2.859208 2.784052 3.932636 2.758500 3.774462 12 H 2.645451 2.225213 3.623590 2.419790 4.482150 13 C 3.202932 3.297359 4.301878 3.775407 2.757388 14 H 3.386109 3.412174 4.432721 4.483016 2.419142 15 O 3.877822 3.957953 4.849728 3.014540 4.534835 16 O 4.317432 4.589389 5.364406 4.535955 3.013217 17 C 4.654159 4.919169 5.650102 4.147139 4.145868 18 H 4.823413 5.298672 5.699300 4.177205 4.176051 19 H 5.629418 5.769384 6.653630 5.032605 5.031290 20 C 2.498346 3.356751 3.032082 2.133132 3.421366 21 H 3.490401 4.280406 3.918217 2.497368 4.285361 22 C 2.913111 3.824905 3.531194 3.421367 2.133141 23 H 3.998364 4.901030 4.572130 4.285363 2.497376 11 12 13 14 15 11 C 0.000000 12 H 1.068690 0.000000 13 C 1.350310 2.247238 0.000000 14 H 2.247221 2.894103 1.068697 0.000000 15 O 1.404941 2.065995 2.264095 3.320316 0.000000 16 O 2.264120 3.320360 1.404961 2.066008 2.334500 17 C 2.288416 3.256999 2.288409 3.256980 1.456457 18 H 2.979666 3.910899 2.979662 3.910957 2.082965 19 H 3.008354 3.881226 3.008357 3.881149 2.079139 20 C 2.838984 3.260736 3.166096 3.852818 2.935697 21 H 3.440161 3.878157 3.894077 4.709270 3.078363 22 C 3.165693 3.852230 2.838743 3.260945 3.465636 23 H 3.893534 4.708584 3.439804 3.878287 3.902026 16 17 18 19 20 16 O 0.000000 17 C 1.456449 0.000000 18 H 2.082971 1.097384 0.000000 19 H 2.079134 1.097161 1.866417 0.000000 20 C 3.466212 3.300355 2.940113 4.376309 0.000000 21 H 3.902842 3.362845 2.742740 4.354355 1.086940 22 C 2.935451 3.299874 2.939615 4.375853 1.454288 23 H 3.077906 3.362049 2.741846 4.353583 2.183115 21 22 23 21 H 0.000000 22 C 2.183104 0.000000 23 H 2.464801 1.086937 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978791 1.0444938 0.9653583 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 379.4486592350 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 0.000049 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) = -0.284926589327E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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=8.45D-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 -0.013615411 -0.004095804 0.010035664 2 6 -0.013595332 0.004088655 0.010014191 3 6 -0.002092441 -0.000134718 0.001469665 4 1 0.000830592 0.000077004 0.000226932 5 1 -0.000518921 0.000078008 -0.000972074 6 6 -0.002085971 0.000133625 0.001468526 7 1 0.000829764 -0.000076387 0.000227017 8 1 -0.000517292 -0.000078654 -0.000970459 9 1 -0.001637427 0.000449013 0.001095126 10 1 -0.001638014 -0.000449536 0.001096290 11 6 0.013026889 -0.000549721 -0.012737661 12 1 0.000331969 0.000091718 -0.000094511 13 6 0.013040914 0.000547502 -0.012755357 14 1 0.000331418 -0.000091680 -0.000093987 15 8 0.002699944 0.000236683 0.000420989 16 8 0.002699805 -0.000230635 0.000413067 17 6 0.001657536 0.000002277 0.000892464 18 1 0.000038971 -0.000000297 0.000051559 19 1 0.000172552 0.000000357 0.000165160 20 6 -0.000484336 0.000893139 0.000254085 21 1 0.000505702 -0.000116778 -0.000232529 22 6 -0.000486925 -0.000891279 0.000258441 23 1 0.000506012 0.000117509 -0.000232599 ------------------------------------------------------------------- Cartesian Forces: Max 0.013615411 RMS 0.004368757 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 = 0.000000800 at pt 34 Maximum DWI gradient std dev = 0.002548579 at pt 71 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06229 # 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 -1.151491 -1.399443 0.388288 2 6 0 -1.152671 1.399601 0.387221 3 6 0 -2.125538 -0.772441 -0.570136 4 1 0 -1.987016 -1.156190 -1.597877 5 1 0 -3.135834 -1.126314 -0.261070 6 6 0 -2.126054 0.771067 -0.570868 7 1 0 -1.987448 1.153939 -1.598929 8 1 0 -3.136681 1.124561 -0.262471 9 1 0 -0.981828 2.465787 0.250846 10 1 0 -0.979792 -2.465601 0.252739 11 6 0 0.704745 0.674176 -1.076762 12 1 0 0.212904 1.447619 -1.625729 13 6 0 0.704964 -0.674956 -1.076208 14 1 0 0.213540 -1.448985 -1.624732 15 8 0 1.721884 1.167513 -0.242719 16 8 0 1.722271 -1.167299 -0.241754 17 6 0 2.378397 0.000449 0.330664 18 1 0 2.204271 0.000876 1.414066 19 1 0 3.425413 0.000487 0.002537 20 6 0 -0.645310 0.728682 1.440945 21 1 0 -0.097997 1.232359 2.233719 22 6 0 -0.644697 -0.727304 1.441513 23 1 0 -0.096955 -1.229919 2.234661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.799044 0.000000 3 C 1.503488 2.565301 0.000000 4 H 2.168439 3.341977 1.105760 0.000000 5 H 2.105678 3.276196 1.114201 1.762875 0.000000 6 C 2.565320 1.503484 1.543508 2.188241 2.171563 7 H 3.341799 2.168409 2.188247 2.310129 2.882397 8 H 3.276441 2.105716 2.171563 2.882164 2.250876 9 H 3.871393 1.088365 3.531034 4.188901 4.219595 10 H 1.088369 3.871402 2.203781 2.480694 2.589634 11 C 3.145136 2.473759 3.218676 3.296570 4.319394 12 H 3.744810 2.432914 3.392824 3.408847 4.438634 13 C 2.473066 3.145826 2.877039 2.783968 3.952202 14 H 2.432696 3.745521 2.653521 2.220111 3.630701 15 O 3.904321 2.951908 4.321260 4.581701 5.372095 16 O 2.951161 3.905109 3.881930 3.949430 4.858315 17 C 3.797780 3.798588 4.657707 4.910592 5.659195 18 H 3.778128 3.778876 4.825176 5.289375 5.709059 19 H 4.801735 4.802537 5.633687 5.761390 6.662517 20 C 2.427596 1.348288 2.913570 3.819340 3.541267 21 H 3.382580 2.133040 3.998968 4.894352 4.584295 22 C 1.348293 2.427611 2.498331 3.350173 3.043643 23 H 2.133045 3.382594 3.491608 4.273888 3.933725 6 7 8 9 10 6 C 0.000000 7 H 1.105763 0.000000 8 H 1.114197 1.762873 0.000000 9 H 2.203756 2.480702 2.589550 0.000000 10 H 3.531043 4.188690 4.219820 4.931389 0.000000 11 C 2.877280 2.784014 3.952527 2.795880 3.803083 12 H 2.653522 2.220026 3.630780 2.446546 4.501606 13 C 3.218853 3.296541 4.319568 3.804025 2.794801 14 H 3.393075 3.408846 4.438792 4.502459 2.445904 15 O 3.882201 3.949511 4.858795 3.039603 4.554564 16 O 4.321479 4.581712 5.372380 4.555669 3.038298 17 C 4.657971 4.910649 5.659640 4.168378 4.167122 18 H 4.825440 5.289443 5.709572 4.192862 4.191711 19 H 5.633948 5.761442 6.662946 5.056000 5.054703 20 C 2.498358 3.350077 3.043891 2.132396 3.424493 21 H 3.491635 4.273800 3.933978 2.496855 4.286811 22 C 2.913625 3.819208 3.541603 3.424496 2.132404 23 H 3.999023 4.894197 4.584668 4.286813 2.496864 11 12 13 14 15 11 C 0.000000 12 H 1.068403 0.000000 13 C 1.349133 2.247092 0.000000 14 H 2.247079 2.896604 1.068408 0.000000 15 O 1.404842 2.065961 2.263520 3.321313 0.000000 16 O 2.263543 3.321350 1.404859 2.065973 2.334812 17 C 2.288202 3.257473 2.288195 3.257459 1.456646 18 H 2.984315 3.911388 2.984315 3.911444 2.082949 19 H 3.003461 3.881450 3.003458 3.881379 2.079449 20 C 2.857354 3.264643 3.182687 3.857231 2.937841 21 H 3.451847 3.877929 3.903615 4.708959 3.073909 22 C 3.182271 3.856649 2.857138 3.264850 3.468094 23 H 3.903054 4.708273 3.451508 3.878055 3.897854 16 17 18 19 20 16 O 0.000000 17 C 1.456640 0.000000 18 H 2.082954 1.097306 0.000000 19 H 2.079446 1.097228 1.866442 0.000000 20 C 3.468668 3.302401 2.941179 4.378365 0.000000 21 H 3.898679 3.357342 2.736570 4.348575 1.087075 22 C 2.937604 3.301924 2.940683 4.377913 1.455986 23 H 3.073456 3.356543 2.735666 4.347799 2.183299 21 22 23 21 H 0.000000 22 C 2.183289 0.000000 23 H 2.462278 1.087073 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8902965 1.0385606 0.9609803 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 378.9962519122 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= -0.000124 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) = -0.312270385388E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.45D-07 Max=7.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=2.62D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012545332 -0.003403524 0.009163652 2 6 -0.012528074 0.003397674 0.009145522 3 6 -0.002248196 -0.000110897 0.001456044 4 1 0.000786864 0.000083263 0.000235661 5 1 -0.000483318 0.000049406 -0.000929346 6 6 -0.002242063 0.000109620 0.001454946 7 1 0.000786213 -0.000082708 0.000235722 8 1 -0.000481893 -0.000050040 -0.000927984 9 1 -0.001635834 0.000405959 0.001100269 10 1 -0.001636595 -0.000406525 0.001101494 11 6 0.012054068 -0.000370894 -0.011569315 12 1 0.000445998 0.000063280 -0.000243992 13 6 0.012064753 0.000368718 -0.011583254 14 1 0.000445585 -0.000063269 -0.000243621 15 8 0.002802414 0.000137267 0.000142795 16 8 0.002803309 -0.000131788 0.000134985 17 6 0.001596809 0.000001932 0.000864727 18 1 0.000018918 -0.000000270 0.000047471 19 1 0.000172968 0.000000358 0.000181047 20 6 -0.000490046 0.000657121 0.000306302 21 1 0.000403226 -0.000090276 -0.000191586 22 6 -0.000493119 -0.000655272 0.000310065 23 1 0.000403348 0.000090865 -0.000191604 ------------------------------------------------------------------- Cartesian Forces: Max 0.012545332 RMS 0.004014222 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 = 0.000000419 at pt 34 Maximum DWI gradient std dev = 0.002304084 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.32013 # 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 -1.165471 -1.403027 0.398457 2 6 0 -1.166633 1.403178 0.397371 3 6 0 -2.128183 -0.772530 -0.568460 4 1 0 -1.976466 -1.155137 -1.595018 5 1 0 -3.142732 -1.125954 -0.273382 6 6 0 -2.128691 0.771155 -0.569193 7 1 0 -1.976906 1.152894 -1.596068 8 1 0 -3.143560 1.124193 -0.274766 9 1 0 -1.004146 2.471251 0.265860 10 1 0 -1.002120 -2.471072 0.267770 11 6 0 0.718199 0.673737 -1.089548 12 1 0 0.219458 1.448523 -1.629872 13 6 0 0.718429 -0.674519 -1.089008 14 1 0 0.220088 -1.449889 -1.628870 15 8 0 1.724373 1.167608 -0.242704 16 8 0 1.724760 -1.167389 -0.241746 17 6 0 2.380212 0.000451 0.331653 18 1 0 2.204365 0.000872 1.414702 19 1 0 3.427808 0.000492 0.005150 20 6 0 -0.645891 0.729353 1.441326 21 1 0 -0.092963 1.231323 2.231448 22 6 0 -0.645281 -0.727973 1.441898 23 1 0 -0.091920 -1.228876 2.232392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.806206 0.000000 3 C 1.503086 2.567316 0.000000 4 H 2.166357 3.342218 1.105996 0.000000 5 H 2.106584 3.278931 1.114132 1.762881 0.000000 6 C 2.567334 1.503083 1.543685 2.187713 2.171360 7 H 3.342048 2.166330 2.187720 2.308031 2.881284 8 H 3.279162 2.106618 2.171360 2.881062 2.250148 9 H 3.879902 1.088337 3.532940 4.190342 4.219505 10 H 1.088339 3.879907 2.202803 2.480123 2.585422 11 C 3.174165 2.509105 3.234982 3.295679 4.337258 12 H 3.763440 2.456220 3.401630 3.406221 4.446607 13 C 2.508457 3.174840 2.895475 2.783792 3.972103 14 H 2.456018 3.764126 2.664143 2.216500 3.640170 15 O 3.920517 2.970371 4.325787 4.573850 5.380527 16 O 2.969650 3.921280 3.886878 3.940884 4.867771 17 C 3.813932 3.814717 4.661901 4.901845 5.669017 18 H 3.789391 3.790126 4.827220 5.279594 5.719337 19 H 4.819001 4.819777 5.638761 5.753451 6.672215 20 C 2.429935 1.347239 2.914117 3.813281 3.551985 21 H 3.383775 2.132168 3.999629 4.887189 4.596958 22 C 1.347243 2.429949 2.498503 3.343258 3.055787 23 H 2.132172 3.383787 3.492762 4.266850 3.949297 6 7 8 9 10 6 C 0.000000 7 H 1.105999 0.000000 8 H 1.114128 1.762879 0.000000 9 H 2.202781 2.480142 2.585331 0.000000 10 H 3.532946 4.190135 4.219720 4.942324 0.000000 11 C 2.895694 2.783837 3.972400 2.834548 3.832967 12 H 2.664145 2.216428 3.640246 2.477292 4.522889 13 C 3.235162 3.295661 4.337431 3.833901 2.833503 14 H 3.401869 3.406221 4.446754 4.523725 2.476661 15 O 3.887142 3.940974 4.868232 3.066420 4.575406 16 O 4.325998 4.573864 5.380797 4.576493 3.065138 17 C 4.662158 4.901909 5.669443 4.190830 4.189591 18 H 4.827479 5.279670 5.719830 4.209174 4.208029 19 H 5.639014 5.753509 6.672626 5.080830 5.079554 20 C 2.498526 3.343164 3.056013 2.131730 3.427369 21 H 3.492784 4.266764 3.949523 2.496240 4.288395 22 C 2.914168 3.813151 3.552302 3.427373 2.131737 23 H 3.999680 4.887034 4.597312 4.288396 2.496248 11 12 13 14 15 11 C 0.000000 12 H 1.068169 0.000000 13 C 1.348256 2.246956 0.000000 14 H 2.246947 2.898412 1.068173 0.000000 15 O 1.404791 2.065893 2.263092 3.321990 0.000000 16 O 2.263112 3.322021 1.404805 2.065904 2.334997 17 C 2.288102 3.257813 2.288096 3.257802 1.456800 18 H 2.988763 3.912158 2.988766 3.912211 2.082945 19 H 2.998934 3.881186 2.998926 3.881121 2.079731 20 C 2.875615 3.270824 3.199190 3.863304 2.940438 21 H 3.463799 3.880023 3.913569 4.710516 3.070538 22 C 3.198764 3.862729 2.875421 3.271031 3.470788 23 H 3.912993 4.709830 3.463477 3.880147 3.894631 16 17 18 19 20 16 O 0.000000 17 C 1.456795 0.000000 18 H 2.082949 1.097232 0.000000 19 H 2.079730 1.097298 1.866454 0.000000 20 C 3.471361 3.304538 2.941998 4.380510 0.000000 21 H 3.895463 3.352740 2.731081 4.343637 1.087197 22 C 2.940210 3.304066 2.941503 4.380064 1.457327 23 H 3.070092 3.351938 2.730169 4.342861 2.183421 21 22 23 21 H 0.000000 22 C 2.183413 0.000000 23 H 2.460199 1.087195 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8829618 1.0324508 0.9565155 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 378.5363816835 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) = -0.337479650090E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=3.42D-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 -0.011484691 -0.002769237 0.008315851 2 6 -0.011469957 0.002764515 0.008300713 3 6 -0.002334473 -0.000085395 0.001410481 4 1 0.000728654 0.000084703 0.000240663 5 1 -0.000442088 0.000026691 -0.000869473 6 6 -0.002328820 0.000084028 0.001409455 7 1 0.000728168 -0.000084215 0.000240703 8 1 -0.000440862 -0.000027297 -0.000868364 9 1 -0.001592842 0.000353390 0.001075512 10 1 -0.001593711 -0.000353946 0.001076739 11 6 0.011080536 -0.000251273 -0.010406291 12 1 0.000520465 0.000043120 -0.000346225 13 6 0.011088436 0.000249267 -0.010416872 14 1 0.000520148 -0.000043137 -0.000345953 15 8 0.002872637 0.000059873 -0.000126286 16 8 0.002874358 -0.000055048 -0.000133896 17 6 0.001518277 0.000001641 0.000832117 18 1 -0.000004059 -0.000000245 0.000042612 19 1 0.000171282 0.000000352 0.000196286 20 6 -0.000517572 0.000483795 0.000339343 21 1 0.000313570 -0.000067554 -0.000154865 22 6 -0.000520980 -0.000482045 0.000342579 23 1 0.000313526 0.000068015 -0.000154829 ------------------------------------------------------------------- Cartesian Forces: Max 0.011484691 RMS 0.003665312 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 = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002271439 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57797 # 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 -1.179410 -1.406180 0.408497 2 6 0 -1.180554 1.406325 0.407393 3 6 0 -2.131142 -0.772594 -0.566699 4 1 0 -1.965890 -1.154010 -1.591878 5 1 0 -3.149650 -1.125861 -0.285831 6 6 0 -2.131644 0.771217 -0.567434 7 1 0 -1.966337 1.151773 -1.592927 8 1 0 -3.150460 1.124089 -0.287201 9 1 0 -1.027604 2.476493 0.281685 10 1 0 -1.025591 -2.476322 0.283614 11 6 0 0.731658 0.673405 -1.102060 12 1 0 0.227539 1.449165 -1.635580 13 6 0 0.731896 -0.674190 -1.101531 14 1 0 0.228165 -1.450533 -1.634574 15 8 0 1.727145 1.167648 -0.242936 16 8 0 1.727534 -1.167425 -0.241985 17 6 0 2.382085 0.000453 0.332690 18 1 0 2.204109 0.000869 1.415321 19 1 0 3.430388 0.000498 0.008227 20 6 0 -0.646568 0.729885 1.441787 21 1 0 -0.088734 1.230493 2.229468 22 6 0 -0.645963 -0.728503 1.442362 23 1 0 -0.087693 -1.228039 2.230413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.812505 0.000000 3 C 1.502741 2.569078 0.000000 4 H 2.164172 3.342029 1.106245 0.000000 5 H 2.107728 3.281747 1.114022 1.762907 0.000000 6 C 2.569095 1.502738 1.543812 2.187113 2.171300 7 H 3.341866 2.164147 2.187120 2.305784 2.880338 8 H 3.281965 2.107759 2.171299 2.880126 2.249950 9 H 3.887708 1.088327 3.534702 4.191798 4.219254 10 H 1.088329 3.887709 2.201809 2.479947 2.580628 11 C 3.202910 2.544047 3.251638 3.294865 4.355243 12 H 3.782955 2.481592 3.412051 3.404345 4.456230 13 C 2.543439 3.203570 2.914226 2.783652 3.991964 14 H 2.481405 3.783617 2.676992 2.214413 3.651596 15 O 3.936625 2.989082 4.330790 4.565988 5.389356 16 O 2.988386 3.937367 3.892391 3.932401 4.877559 17 C 3.829962 3.830725 4.666446 4.893019 5.679018 18 H 3.800221 3.800943 4.829186 5.269334 5.729413 19 H 4.836237 4.836990 5.644362 5.745697 6.682219 20 C 2.431950 1.346359 2.914690 3.806940 3.562846 21 H 3.384901 2.131418 4.000292 4.879781 4.609592 22 C 1.346362 2.431962 2.498805 3.336147 3.068061 23 H 2.131422 3.384911 3.493844 4.259461 3.964531 6 7 8 9 10 6 C 0.000000 7 H 1.106248 0.000000 8 H 1.114018 1.762905 0.000000 9 H 2.201789 2.479975 2.580532 0.000000 10 H 3.534706 4.191596 4.219462 4.952816 0.000000 11 C 2.914428 2.783696 3.992237 2.874174 3.863780 12 H 2.676993 2.214351 3.651668 2.511313 4.545667 13 C 3.251818 3.294855 4.355414 3.864703 2.873164 14 H 3.412280 3.404345 4.456366 4.546486 2.510696 15 O 3.892648 3.932497 4.878001 3.094664 4.597100 16 O 4.330994 4.566006 5.389611 4.598168 3.093407 17 C 4.666696 4.893088 5.679426 4.214185 4.212966 18 H 4.829441 5.269416 5.729887 4.225850 4.224713 19 H 5.644607 5.745761 6.682612 5.106762 5.105509 20 C 2.498824 3.336055 3.068268 2.131117 3.429983 21 H 3.493862 4.259377 3.964733 2.495566 4.290050 22 C 2.914737 3.806810 3.563144 3.429988 2.131123 23 H 4.000338 4.879624 4.609927 4.290050 2.495574 11 12 13 14 15 11 C 0.000000 12 H 1.067980 0.000000 13 C 1.347595 2.246824 0.000000 14 H 2.246817 2.899698 1.067983 0.000000 15 O 1.404765 2.065799 2.262758 3.322419 0.000000 16 O 2.262776 3.322444 1.404777 2.065809 2.335073 17 C 2.288074 3.258055 2.288069 3.258046 1.456927 18 H 2.992929 3.913104 2.992935 3.913155 2.082951 19 H 2.994776 3.880590 2.994766 3.880531 2.079990 20 C 2.893761 3.278965 3.215596 3.870836 2.943542 21 H 3.475985 3.884127 3.923877 4.713719 3.068249 22 C 3.215163 3.870267 2.893586 3.279171 3.473796 23 H 3.923290 4.713034 3.475677 3.884249 3.892353 16 17 18 19 20 16 O 0.000000 17 C 1.456924 0.000000 18 H 2.082953 1.097162 0.000000 19 H 2.079990 1.097367 1.866461 0.000000 20 C 3.474368 3.306797 2.942537 4.382770 0.000000 21 H 3.893189 3.348987 2.726158 4.339473 1.087304 22 C 2.943325 3.306331 2.942044 4.382330 1.458389 23 H 3.067812 3.348186 2.725242 4.338698 2.183516 21 22 23 21 H 0.000000 22 C 2.183508 0.000000 23 H 2.458533 1.087302 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8759013 1.0261770 0.9519644 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 378.0710798602 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= -0.000146 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) = -0.360575907421E-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=1.47D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.36D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010460845 -0.002211309 0.007508315 2 6 -0.010448309 0.002207537 0.007495773 3 6 -0.002365225 -0.000062153 0.001345379 4 1 0.000661249 0.000082240 0.000242153 5 1 -0.000399290 0.000010328 -0.000798879 6 6 -0.002360119 0.000060774 0.001344426 7 1 0.000660918 -0.000081812 0.000242175 8 1 -0.000398256 -0.000010890 -0.000798003 9 1 -0.001518395 0.000296827 0.001028288 10 1 -0.001519316 -0.000297353 0.001029469 11 6 0.010131999 -0.000170913 -0.009289833 12 1 0.000563049 0.000029259 -0.000409434 13 6 0.010137655 0.000169162 -0.009297585 14 1 0.000562790 -0.000029301 -0.000409214 15 8 0.002920585 0.000005219 -0.000376066 16 8 0.002922937 -0.000001085 -0.000383360 17 6 0.001427867 0.000001411 0.000797317 18 1 -0.000028396 -0.000000225 0.000037270 19 1 0.000167922 0.000000340 0.000210681 20 6 -0.000564912 0.000357067 0.000362196 21 1 0.000237390 -0.000048974 -0.000123077 22 6 -0.000568502 -0.000355469 0.000364993 23 1 0.000237206 0.000049319 -0.000122985 ------------------------------------------------------------------- Cartesian Forces: Max 0.010460845 RMS 0.003331535 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 = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002387365 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.83582 # 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 -1.193314 -1.408916 0.418414 2 6 0 -1.194442 1.409057 0.417295 3 6 0 -2.134401 -0.772634 -0.564862 4 1 0 -1.955434 -1.152849 -1.588459 5 1 0 -3.156558 -1.125982 -0.298272 6 6 0 -2.134896 0.771255 -0.565598 7 1 0 -1.955885 1.150618 -1.589507 8 1 0 -3.157350 1.124201 -0.299630 9 1 0 -1.051910 2.481414 0.298118 10 1 0 -1.049913 -2.481251 0.300066 11 6 0 0.745127 0.673152 -1.114284 12 1 0 0.236937 1.449613 -1.642591 13 6 0 0.745371 -0.673939 -1.113764 14 1 0 0.237559 -1.450982 -1.641582 15 8 0 1.730228 1.167646 -0.243439 16 8 0 1.730620 -1.167418 -0.242495 17 6 0 2.384011 0.000455 0.333780 18 1 0 2.203421 0.000865 1.415915 19 1 0 3.433158 0.000503 0.011832 20 6 0 -0.647385 0.730307 1.442329 21 1 0 -0.085263 1.229847 2.227764 22 6 0 -0.646784 -0.728923 1.442909 23 1 0 -0.084225 -1.227388 2.228711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817973 0.000000 3 C 1.502442 2.570589 0.000000 4 H 2.161929 3.341485 1.106501 0.000000 5 H 2.109032 3.284563 1.113881 1.762953 0.000000 6 C 2.570604 1.502439 1.543889 2.186465 2.171351 7 H 3.341328 2.161907 2.186472 2.303467 2.879550 8 H 3.284769 2.109060 2.171349 2.879348 2.250184 9 H 3.894757 1.088333 3.536290 4.193256 4.218830 10 H 1.088334 3.894756 2.200815 2.480150 2.575405 11 C 3.231365 2.578607 3.268614 3.294260 4.373317 12 H 3.803229 2.508709 3.423905 3.403268 4.467292 13 C 2.578034 3.232010 2.933278 2.783709 4.011785 14 H 2.508535 3.803869 2.691779 2.213802 3.664715 15 O 3.952697 3.008080 4.336284 4.558276 5.398556 16 O 3.007409 3.953421 3.898482 3.924134 4.887672 17 C 3.845873 3.846616 4.671324 4.884249 5.689134 18 H 3.810551 3.811262 4.830991 5.258649 5.739128 19 H 4.853453 4.854184 5.650489 5.738299 6.692494 20 C 2.433663 1.345611 2.915281 3.800388 3.573716 21 H 3.385941 2.130773 4.000957 4.872201 4.622081 22 C 1.345613 2.433674 2.499211 3.328884 3.080313 23 H 2.130775 3.385949 3.494863 4.251795 3.979340 6 7 8 9 10 6 C 0.000000 7 H 1.106503 0.000000 8 H 1.113877 1.762952 0.000000 9 H 2.200797 2.480185 2.575307 0.000000 10 H 3.536291 4.193058 4.219030 4.962665 0.000000 11 C 2.933464 2.783752 4.012036 2.914452 3.895229 12 H 2.691780 2.213750 3.664782 2.547958 4.569638 13 C 3.268794 3.294256 4.373484 3.896137 2.913475 14 H 3.424123 3.403267 4.467417 4.570438 2.547358 15 O 3.898731 3.924235 4.888095 3.124030 4.619418 16 O 4.336481 4.558295 5.398800 4.620467 3.122802 17 C 4.671566 4.884322 5.689525 4.238158 4.236960 18 H 4.831241 5.258737 5.739586 4.242614 4.241485 19 H 5.650726 5.738365 6.692870 5.133489 5.132261 20 C 2.499228 3.328793 3.080503 2.130548 3.432331 21 H 3.494878 4.251713 3.979523 2.494867 4.291715 22 C 2.915324 3.800258 3.573997 3.432336 2.130553 23 H 4.000998 4.872043 4.622399 4.291714 2.494874 11 12 13 14 15 11 C 0.000000 12 H 1.067828 0.000000 13 C 1.347092 2.246695 0.000000 14 H 2.246690 2.900596 1.067830 0.000000 15 O 1.404749 2.065684 2.262487 3.322661 0.000000 16 O 2.262502 3.322682 1.404759 2.065693 2.335064 17 C 2.288089 3.258225 2.288085 3.258217 1.457034 18 H 2.996748 3.914127 2.996756 3.914174 2.082964 19 H 2.991004 3.879802 2.990993 3.879747 2.080229 20 C 2.911808 3.288793 3.231918 3.879646 2.947223 21 H 3.488372 3.889956 3.934484 4.718357 3.067038 22 C 3.231480 3.879084 2.911649 3.288999 3.477201 23 H 3.933890 4.717675 3.488076 3.890078 3.891009 16 17 18 19 20 16 O 0.000000 17 C 1.457031 0.000000 18 H 2.082966 1.097100 0.000000 19 H 2.080230 1.097434 1.866467 0.000000 20 C 3.477773 3.309218 2.942767 4.385175 0.000000 21 H 3.891849 3.346026 2.721685 4.336003 1.087395 22 C 2.947018 3.308757 2.942276 4.384743 1.459230 23 H 3.066613 3.345227 2.720766 4.335234 2.183601 21 22 23 21 H 0.000000 22 C 2.183594 0.000000 23 H 2.457235 1.087393 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8691248 1.0197461 0.9473223 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 377.6014928258 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 0.000032 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) = -0.381626805092E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=6.72D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009486892 -0.001735486 0.006748484 2 6 -0.009476246 0.001732478 0.006738137 3 6 -0.002353534 -0.000043260 0.001271203 4 1 0.000589074 0.000077019 0.000240448 5 1 -0.000357564 -0.000000408 -0.000722526 6 6 -0.002348988 0.000041941 0.001270317 7 1 0.000588870 -0.000076646 0.000240459 8 1 -0.000356693 -0.000000100 -0.000721858 9 1 -0.001421696 0.000240685 0.000965237 10 1 -0.001422627 -0.000241153 0.000966341 11 6 0.009223813 -0.000116548 -0.008243379 12 1 0.000581098 0.000019868 -0.000442336 13 6 0.009227743 0.000115077 -0.008248870 14 1 0.000580866 -0.000019927 -0.000442135 15 8 0.002952040 -0.000029195 -0.000600468 16 8 0.002954828 0.000032666 -0.000607345 17 6 0.001330521 0.000001225 0.000762164 18 1 -0.000052737 -0.000000206 0.000031652 19 1 0.000163208 0.000000327 0.000223968 20 6 -0.000629319 0.000264522 0.000380106 21 1 0.000173745 -0.000034430 -0.000096144 22 6 -0.000632968 -0.000263128 0.000382550 23 1 0.000173456 0.000034681 -0.000096002 ------------------------------------------------------------------- Cartesian Forces: Max 0.009486892 RMS 0.003017898 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 = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002593270 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.09367 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207186 -1.411261 0.428210 2 6 0 -1.208299 1.411397 0.427077 3 6 0 -2.137950 -0.772651 -0.562952 4 1 0 -1.945232 -1.151688 -1.584765 5 1 0 -3.163439 -1.126268 -0.310572 6 6 0 -2.138439 0.771271 -0.563689 7 1 0 -1.945686 1.149462 -1.585811 8 1 0 -3.164216 1.124478 -0.311921 9 1 0 -1.076790 2.485941 0.314968 10 1 0 -1.074809 -2.485786 0.316935 11 6 0 0.758610 0.672958 -1.126213 12 1 0 0.247476 1.449919 -1.650682 13 6 0 0.758860 -0.673747 -1.125701 14 1 0 0.248093 -1.451289 -1.649669 15 8 0 1.733655 1.167613 -0.244235 16 8 0 1.734050 -1.167382 -0.243298 17 6 0 2.385981 0.000457 0.334929 18 1 0 2.202225 0.000862 1.416474 19 1 0 3.436124 0.000509 0.016034 20 6 0 -0.648391 0.730641 1.442960 21 1 0 -0.082509 1.229358 2.226322 22 6 0 -0.647795 -0.729255 1.443543 23 1 0 -0.081477 -1.226895 2.227272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.822658 0.000000 3 C 1.502181 2.571862 0.000000 4 H 2.159666 3.340656 1.106757 0.000000 5 H 2.110438 3.287316 1.113718 1.763020 0.000000 6 C 2.571875 1.502178 1.543923 2.185794 2.171485 7 H 3.340504 2.159645 2.185801 2.301150 2.878907 8 H 3.287512 2.110463 2.171483 2.878713 2.250747 9 H 3.901027 1.088351 3.537687 4.194702 4.218230 10 H 1.088353 3.901024 2.199841 2.480709 2.569909 11 C 3.259532 2.612801 3.285896 3.293989 4.391464 12 H 3.824157 2.537290 3.437039 3.403039 4.479618 13 C 2.612259 3.260162 2.952622 2.784112 4.031580 14 H 2.537128 3.824777 2.708266 2.214644 3.679316 15 O 3.968792 3.027405 4.342296 4.550866 5.408125 16 O 3.026759 3.969499 3.905173 3.916235 4.898124 17 C 3.861669 3.862394 4.676520 4.875660 5.699319 18 H 3.820319 3.821020 4.832554 5.247591 5.748345 19 H 4.870658 4.871368 5.657147 5.731414 6.703024 20 C 2.435100 1.344970 2.915881 3.793690 3.584475 21 H 3.386882 2.130217 4.001616 4.864514 4.634322 22 C 1.344972 2.435110 2.499694 3.321512 3.092411 23 H 2.130219 3.386889 3.495821 4.243920 3.993653 6 7 8 9 10 6 C 0.000000 7 H 1.106759 0.000000 8 H 1.113715 1.763019 0.000000 9 H 2.199825 2.480750 2.569809 0.000000 10 H 3.537687 4.194508 4.218423 4.971728 0.000000 11 C 2.952794 2.784152 4.031812 2.955098 3.927056 12 H 2.708267 2.214598 3.679380 2.586658 4.594533 13 C 3.286073 3.293988 4.391626 3.927947 2.954154 14 H 3.437246 3.403035 4.479732 4.595312 2.586075 15 O 3.905413 3.916338 4.898529 3.154251 4.642166 16 O 4.342488 4.550886 5.408359 4.643195 3.153053 17 C 4.676756 4.875735 5.699695 4.262489 4.261313 18 H 4.832799 5.247683 5.748788 4.259211 4.258094 19 H 5.657377 5.731481 6.703384 5.160730 5.159527 20 C 2.499708 3.321422 3.092587 2.130017 3.434410 21 H 3.495834 4.243839 3.993820 2.494167 4.293334 22 C 2.915918 3.793559 3.584739 3.434415 2.130021 23 H 4.001653 4.864355 4.634624 4.293333 2.494173 11 12 13 14 15 11 C 0.000000 12 H 1.067705 0.000000 13 C 1.346705 2.246570 0.000000 14 H 2.246566 2.901208 1.067706 0.000000 15 O 1.404735 2.065555 2.262258 3.322767 0.000000 16 O 2.262272 3.322784 1.404744 2.065562 2.334995 17 C 2.288128 3.258342 2.288124 3.258336 1.457125 18 H 3.000167 3.915132 3.000176 3.915177 2.082984 19 H 2.987641 3.878944 2.987628 3.878894 2.080450 20 C 2.929784 3.300085 3.248181 3.889583 2.951561 21 H 3.500936 3.897267 3.945348 4.724243 3.066906 22 C 3.247742 3.889028 2.929638 3.300289 3.481093 23 H 3.944750 4.723565 3.500652 3.897388 3.890594 16 17 18 19 20 16 O 0.000000 17 C 1.457123 0.000000 18 H 2.082985 1.097045 0.000000 19 H 2.080451 1.097495 1.866478 0.000000 20 C 3.481664 3.311844 2.942667 4.387764 0.000000 21 H 3.891436 3.343801 2.717548 4.333154 1.087472 22 C 2.951369 3.311390 2.942180 4.387338 1.459897 23 H 3.066496 3.343008 2.716630 4.332392 2.183686 21 22 23 21 H 0.000000 22 C 2.183680 0.000000 23 H 2.456254 1.087471 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8626320 1.0131612 0.9425805 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 377.1281091148 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) = -0.400728926247E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=2.23D-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 -0.008568215 -0.001339848 0.006038777 2 6 -0.008559170 0.001337455 0.006030255 3 6 -0.002310701 -0.000029329 0.001195839 4 1 0.000515570 0.000070171 0.000235897 5 1 -0.000318424 -0.000006738 -0.000644099 6 6 -0.002306698 0.000028121 0.001195007 7 1 0.000515472 -0.000069850 0.000235897 8 1 -0.000317693 0.000006290 -0.000643605 9 1 -0.001310747 0.000188143 0.000891918 10 1 -0.001311654 -0.000188545 0.000892924 11 6 0.008365235 -0.000079489 -0.007278999 12 1 0.000580917 0.000013506 -0.000452755 13 6 0.008367861 0.000078294 -0.007282754 14 1 0.000580700 -0.000013572 -0.000452559 15 8 0.002969642 -0.000047450 -0.000796224 16 8 0.002972692 0.000050311 -0.000802588 17 6 0.001230307 0.000001075 0.000727732 18 1 -0.000075976 -0.000000189 0.000025873 19 1 0.000157356 0.000000314 0.000235840 20 6 -0.000707186 0.000196936 0.000396106 21 1 0.000120928 -0.000023478 -0.000073475 22 6 -0.000710782 -0.000195779 0.000398285 23 1 0.000120565 0.000023654 -0.000073293 ------------------------------------------------------------------- Cartesian Forces: Max 0.008568215 RMS 0.002726734 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 = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002846163 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.35152 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221021 -1.413244 0.437880 2 6 0 -1.222120 1.413376 0.436733 3 6 0 -2.141787 -0.772651 -0.560962 4 1 0 -1.935411 -1.150553 -1.580800 5 1 0 -3.170293 -1.126675 -0.322610 6 6 0 -2.142269 0.771268 -0.561701 7 1 0 -1.935866 1.148332 -1.581846 8 1 0 -3.171056 1.124876 -0.323950 9 1 0 -1.101989 2.490029 0.332058 10 1 0 -1.100025 -2.489882 0.334045 11 6 0 0.772113 0.672808 -1.137847 12 1 0 0.259007 1.450120 -1.659660 13 6 0 0.772366 -0.673598 -1.137340 14 1 0 0.259620 -1.451491 -1.658642 15 8 0 1.737459 1.167560 -0.245347 16 8 0 1.737858 -1.167326 -0.244418 17 6 0 2.387990 0.000458 0.336143 18 1 0 2.200449 0.000858 1.416992 19 1 0 3.439293 0.000515 0.020901 20 6 0 -0.649641 0.730905 1.443691 21 1 0 -0.080447 1.229001 2.225135 22 6 0 -0.649051 -0.729517 1.444278 23 1 0 -0.079424 -1.226535 2.226089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.826621 0.000000 3 C 1.501950 2.572916 0.000000 4 H 2.157412 3.339604 1.107010 0.000000 5 H 2.111902 3.289961 1.113540 1.763107 0.000000 6 C 2.572927 1.501948 1.543919 2.185120 2.171678 7 H 3.339456 2.157393 2.185127 2.298885 2.878393 8 H 3.290148 2.111924 2.171676 2.878205 2.251551 9 H 3.906521 1.088379 3.538890 4.196123 4.217466 10 H 1.088380 3.906517 2.198906 2.481592 2.564281 11 C 3.287417 2.646641 3.303476 3.294167 4.409684 12 H 3.845648 2.567090 3.451327 3.403702 4.493070 13 C 2.646126 3.288031 2.972256 2.784995 4.051373 14 H 2.566937 3.846247 2.726257 2.216931 3.695239 15 O 3.984966 3.047091 4.348859 4.543903 5.418073 16 O 3.046469 3.985657 3.912494 3.908849 4.908943 17 C 3.877352 3.878060 4.682026 4.867369 5.709544 18 H 3.829465 3.830156 4.833801 5.236205 5.756946 19 H 4.887854 4.888544 5.664345 5.725194 6.713806 20 C 2.436290 1.344420 2.916473 3.786903 3.595012 21 H 3.387720 2.129740 4.002257 4.856779 4.646220 22 C 1.344421 2.436298 2.500221 3.314074 3.104237 23 H 2.129741 3.387725 3.496713 4.235902 4.007407 6 7 8 9 10 6 C 0.000000 7 H 1.107012 0.000000 8 H 1.113537 1.763107 0.000000 9 H 2.198892 2.481638 2.564181 0.000000 10 H 3.538888 4.195934 4.217653 4.979911 0.000000 11 C 2.972417 2.785033 4.051589 2.995859 3.959037 12 H 2.726258 2.216889 3.695299 2.626911 4.620113 13 C 3.303649 3.294167 4.409840 3.959909 2.994947 14 H 3.451523 3.403695 4.493173 4.620871 2.626345 15 O 3.912725 3.908953 4.909330 3.185088 4.665179 16 O 4.349047 4.543923 5.418298 4.666187 3.183921 17 C 4.682256 4.867445 5.709906 4.286949 4.285796 18 H 4.834042 5.236299 5.757375 4.275413 4.274306 19 H 5.664567 5.725261 6.714151 5.188231 5.187056 20 C 2.500233 3.313985 3.104401 2.129522 3.436223 21 H 3.496724 4.235822 4.007560 2.493487 4.294863 22 C 2.916506 3.786771 3.595262 3.436228 2.129526 23 H 4.002289 4.856618 4.646506 4.294862 2.493492 11 12 13 14 15 11 C 0.000000 12 H 1.067605 0.000000 13 C 1.346406 2.246450 0.000000 14 H 2.246447 2.901612 1.067606 0.000000 15 O 1.404717 2.065416 2.262062 3.322777 0.000000 16 O 2.262073 3.322791 1.404725 2.065422 2.334887 17 C 2.288178 3.258422 2.288175 3.258417 1.457205 18 H 3.003142 3.916037 3.003153 3.916078 2.083008 19 H 2.984715 3.878126 2.984703 3.878081 2.080654 20 C 2.947728 3.312657 3.264423 3.900524 2.956647 21 H 3.513667 3.905861 3.956439 4.731216 3.067872 22 C 3.263984 3.899977 2.947593 3.312861 3.485565 23 H 3.955841 4.730545 3.513394 3.905982 3.891111 16 17 18 19 20 16 O 0.000000 17 C 1.457204 0.000000 18 H 2.083009 1.096999 0.000000 19 H 2.080656 1.097550 1.866495 0.000000 20 C 3.486136 3.314727 2.942226 4.390579 0.000000 21 H 3.891954 3.342273 2.713654 4.330866 1.087536 22 C 2.956469 3.314279 2.941742 4.390161 1.460422 23 H 3.067478 3.341487 2.712739 4.330112 2.183773 21 22 23 21 H 0.000000 22 C 2.183767 0.000000 23 H 2.455536 1.087534 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8564155 1.0064228 0.9377281 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 376.6509529092 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) = -0.417996880234E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.29D-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 -0.007706407 -0.001018138 0.005379033 2 6 -0.007698711 0.001016228 0.005372009 3 6 -0.002245941 -0.000019944 0.001124371 4 1 0.000443274 0.000062646 0.000228845 5 1 -0.000282714 -0.000009944 -0.000566225 6 6 -0.002242435 0.000018881 0.001123574 7 1 0.000443255 -0.000062372 0.000228838 8 1 -0.000282100 0.000009558 -0.000565874 9 1 -0.001192136 0.000141263 0.000812773 10 1 -0.001192996 -0.000141596 0.000813671 11 6 0.007561684 -0.000054099 -0.006401659 12 1 0.000567589 0.000009147 -0.000447086 13 6 0.007563364 0.000053153 -0.006404139 14 1 0.000567380 -0.000009214 -0.000446892 15 8 0.002974039 -0.000053965 -0.000961801 16 8 0.002977197 0.000056292 -0.000967590 17 6 0.001130446 0.000000953 0.000694402 18 1 -0.000097243 -0.000000170 0.000019976 19 1 0.000150503 0.000000297 0.000245969 20 6 -0.000794107 0.000147535 0.000412070 21 1 0.000077017 -0.000015560 -0.000054261 22 6 -0.000797566 -0.000146630 0.000414044 23 1 0.000076609 0.000015678 -0.000054049 ------------------------------------------------------------------- Cartesian Forces: Max 0.007706407 RMS 0.002458820 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003114470 at pt 36 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.60938 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234806 -1.414900 0.447411 2 6 0 -1.235892 1.415029 0.446253 3 6 0 -2.145910 -0.772636 -0.558881 4 1 0 -1.926092 -1.149462 -1.576573 5 1 0 -3.177127 -1.127165 -0.334262 6 6 0 -2.146386 0.771252 -0.559621 7 1 0 -1.926547 1.147246 -1.577619 8 1 0 -3.177876 1.125357 -0.335597 9 1 0 -1.127269 2.493652 0.349220 10 1 0 -1.125322 -2.493513 0.351226 11 6 0 0.785638 0.672691 -1.149189 12 1 0 0.271405 1.450244 -1.669364 13 6 0 0.785893 -0.673483 -1.148685 14 1 0 0.272013 -1.451617 -1.668342 15 8 0 1.741677 1.167499 -0.246793 16 8 0 1.742080 -1.167262 -0.245872 17 6 0 2.390034 0.000460 0.337428 18 1 0 2.198026 0.000855 1.417457 19 1 0 3.442671 0.000522 0.026503 20 6 0 -0.651194 0.731112 1.444538 21 1 0 -0.079071 1.228747 2.224205 22 6 0 -0.650611 -0.729722 1.445128 23 1 0 -0.078056 -1.226279 2.225164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.829929 0.000000 3 C 1.501745 2.573773 0.000000 4 H 2.155190 3.338385 1.107256 0.000000 5 H 2.113389 3.292468 1.113352 1.763214 0.000000 6 C 2.573781 1.501743 1.543888 2.184459 2.171911 7 H 3.338239 2.155172 2.184466 2.296707 2.877990 8 H 3.292647 2.113410 2.171908 2.877809 2.252522 9 H 3.911264 1.088412 3.539903 4.197508 4.216561 10 H 1.088413 3.911260 2.198024 2.482764 2.558653 11 C 3.315020 2.680127 3.321356 3.294901 4.427989 12 H 3.867617 2.597886 3.466667 3.405300 4.507538 13 C 2.679636 3.315619 2.992185 2.786486 4.071197 14 H 2.597742 3.868196 2.745591 2.220671 3.712358 15 O 4.001269 3.067164 4.356013 4.537526 5.428422 16 O 3.066565 4.001947 3.920481 3.902123 4.920165 17 C 3.892917 3.893608 4.687838 4.859491 5.719788 18 H 3.837928 3.838609 4.834664 5.224537 5.764826 19 H 4.905036 4.905708 5.672097 5.719783 6.724846 20 C 2.437259 1.343945 2.917040 3.780084 3.605227 21 H 3.388450 2.129331 4.002865 4.849049 4.657685 22 C 1.343946 2.437266 2.500763 3.306616 3.115682 23 H 2.129332 3.388454 3.497531 4.227806 4.020538 6 7 8 9 10 6 C 0.000000 7 H 1.107258 0.000000 8 H 1.113350 1.763213 0.000000 9 H 2.198012 2.482814 2.558553 0.000000 10 H 3.539901 4.197323 4.216743 4.987165 0.000000 11 C 2.992335 2.786521 4.071397 3.036501 3.990972 12 H 2.745591 2.220634 3.712414 2.668270 4.646165 13 C 3.321524 3.294900 4.428138 3.991824 3.035620 14 H 3.466851 3.405287 4.507630 4.646901 2.667723 15 O 3.920702 3.902226 4.920534 3.216327 4.688317 16 O 4.356196 4.537545 5.428639 4.689306 3.215193 17 C 4.688062 4.859566 5.720137 4.311329 4.310199 18 H 4.834901 5.224633 5.765243 4.291009 4.289914 19 H 5.672312 5.719849 6.725177 5.215764 5.214615 20 C 2.500773 3.306528 3.115836 2.129065 3.437780 21 H 3.497540 4.227727 4.020680 2.492844 4.296267 22 C 2.917069 3.779950 3.605464 3.437784 2.129068 23 H 4.002893 4.848886 4.657958 4.296266 2.492848 11 12 13 14 15 11 C 0.000000 12 H 1.067524 0.000000 13 C 1.346174 2.246336 0.000000 14 H 2.246333 2.901861 1.067524 0.000000 15 O 1.404693 2.065273 2.261890 3.322722 0.000000 16 O 2.261899 3.322733 1.404700 2.065279 2.334761 17 C 2.288233 3.258477 2.288230 3.258474 1.457278 18 H 3.005640 3.916767 3.005651 3.916804 2.083037 19 H 2.982262 3.877446 2.982250 3.877406 2.080843 20 C 2.965690 3.326368 3.280688 3.912370 2.962577 21 H 3.526571 3.915581 3.967749 4.739149 3.069968 22 C 3.280252 3.911832 2.965565 3.326569 3.490714 23 H 3.967154 4.738486 3.526309 3.915701 3.892579 16 17 18 19 20 16 O 0.000000 17 C 1.457277 0.000000 18 H 2.083038 1.096964 0.000000 19 H 2.080844 1.097597 1.866519 0.000000 20 C 3.491285 3.317922 2.941439 4.393667 0.000000 21 H 3.893422 3.341421 2.709932 4.329099 1.087587 22 C 2.962414 3.317482 2.940959 4.393257 1.460835 23 H 3.069593 3.340644 2.709022 4.328356 2.183860 21 22 23 21 H 0.000000 22 C 2.183855 0.000000 23 H 2.455026 1.087586 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8504636 0.9995301 0.9327535 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 376.1697424783 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) = -0.433556025384E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=5.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006901495 -0.000761848 0.004768029 2 6 -0.006894931 0.000760321 0.004762223 3 6 -0.002166477 -0.000014185 0.001059365 4 1 0.000373953 0.000055114 0.000219604 5 1 -0.000250805 -0.000011105 -0.000490751 6 6 -0.002163416 0.000013281 0.001058590 7 1 0.000373993 -0.000054882 0.000219591 8 1 -0.000250285 0.000010781 -0.000490514 9 1 -0.001071052 0.000101157 0.000731247 10 1 -0.001071854 -0.000101423 0.000732037 11 6 0.006816067 -0.000036663 -0.005611878 12 1 0.000545056 0.000006111 -0.000430283 13 6 0.006817090 0.000035934 -0.005613461 14 1 0.000544854 -0.000006175 -0.000430096 15 8 0.002964752 -0.000052802 -0.001096762 16 8 0.002967877 0.000054673 -0.001101939 17 6 0.001033424 0.000000857 0.000661973 18 1 -0.000115872 -0.000000155 0.000013941 19 1 0.000142725 0.000000282 0.000254019 20 6 -0.000885227 0.000111396 0.000429196 21 1 0.000040266 -0.000010070 -0.000037682 22 6 -0.000888484 -0.000110741 0.000431002 23 1 0.000039842 0.000010142 -0.000037451 ------------------------------------------------------------------- Cartesian Forces: Max 0.006901495 RMS 0.002214046 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 = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003374768 at pt 36 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.86723 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248518 -1.416265 0.456784 2 6 0 -1.249591 1.416391 0.455615 3 6 0 -2.150324 -0.772611 -0.556694 4 1 0 -1.917394 -1.148424 -1.572099 5 1 0 -3.183952 -1.127709 -0.345410 6 6 0 -2.150795 0.771225 -0.557436 7 1 0 -1.917848 1.146212 -1.573145 8 1 0 -3.184688 1.125893 -0.346741 9 1 0 -1.152403 2.496806 0.366290 10 1 0 -1.150475 -2.496674 0.368315 11 6 0 0.799187 0.672600 -1.160243 12 1 0 0.284559 1.450312 -1.679652 13 6 0 0.799445 -0.673394 -1.159742 14 1 0 0.285162 -1.451686 -1.678626 15 8 0 1.746343 1.167435 -0.248593 16 8 0 1.746752 -1.167196 -0.247680 17 6 0 2.392109 0.000462 0.338790 18 1 0 2.194897 0.000851 1.417858 19 1 0 3.446260 0.000529 0.032900 20 6 0 -0.653112 0.731273 1.445520 21 1 0 -0.078391 1.228572 2.223547 22 6 0 -0.652535 -0.729882 1.446114 23 1 0 -0.077387 -1.226103 2.224512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.832656 0.000000 3 C 1.501560 2.574456 0.000000 4 H 2.153021 3.337044 1.107492 0.000000 5 H 2.114873 3.294820 1.113159 1.763339 0.000000 6 C 2.574463 1.501559 1.543837 2.183820 2.172170 7 H 3.336900 2.153004 2.183827 2.294636 2.877685 8 H 3.294992 2.114892 2.172167 2.877509 2.253603 9 H 3.915297 1.088449 3.540740 4.198841 4.215545 10 H 1.088450 3.915293 2.197210 2.484180 2.553135 11 C 3.342339 2.713248 3.339540 3.296296 4.446399 12 H 3.889980 2.629474 3.482970 3.407872 4.522938 13 C 2.712778 3.342921 3.012416 2.788710 4.091087 14 H 2.629336 3.890541 2.766129 2.225887 3.730574 15 O 4.017743 3.087638 4.363797 4.531870 5.439198 16 O 3.087061 4.018409 3.929172 3.896204 4.931831 17 C 3.908350 3.909025 4.693957 4.852139 5.730040 18 H 3.845645 3.846318 4.835086 5.212640 5.771896 19 H 4.922187 4.922841 5.680416 5.715321 6.736153 20 C 2.438038 1.343535 2.917564 3.773288 3.615025 21 H 3.389073 2.128983 4.003422 4.841382 4.668631 22 C 1.343537 2.438043 2.501288 3.299190 3.126643 23 H 2.128984 3.389076 3.498262 4.219706 4.032980 6 7 8 9 10 6 C 0.000000 7 H 1.107494 0.000000 8 H 1.113156 1.763339 0.000000 9 H 2.197199 2.484233 2.553037 0.000000 10 H 3.540737 4.198660 4.215723 4.993480 0.000000 11 C 3.012557 2.788741 4.091274 3.076806 4.022681 12 H 2.766130 2.225852 3.730627 2.710330 4.672492 13 C 3.339702 3.296293 4.446540 4.023512 3.075954 14 H 3.483143 3.407852 4.523018 4.673207 2.709800 15 O 3.929383 3.896304 4.932183 3.247774 4.711457 16 O 4.363977 4.531887 5.439409 4.712427 3.246672 17 C 4.694174 4.852213 5.730377 4.335442 4.334334 18 H 4.835318 5.212736 5.772302 4.305811 4.304728 19 H 5.680624 5.715385 6.736471 5.243115 5.241993 20 C 2.501297 3.299101 3.126788 2.128647 3.439096 21 H 3.498270 4.219627 4.033114 2.492253 4.297524 22 C 2.917588 3.773151 3.615250 3.439100 2.128649 23 H 4.003446 4.841216 4.668892 4.297522 2.492255 11 12 13 14 15 11 C 0.000000 12 H 1.067457 0.000000 13 C 1.345993 2.246228 0.000000 14 H 2.246226 2.901998 1.067457 0.000000 15 O 1.404661 2.065130 2.261738 3.322625 0.000000 16 O 2.261746 3.322634 1.404667 2.065135 2.334631 17 C 2.288290 3.258518 2.288287 3.258515 1.457347 18 H 3.007633 3.917257 3.007643 3.917290 2.083069 19 H 2.980312 3.876991 2.980301 3.876955 2.081015 20 C 2.983725 3.341100 3.297029 3.925042 2.969451 21 H 3.539673 3.926305 3.979286 4.747937 3.073251 22 C 3.296597 3.924514 2.983609 3.341299 3.496636 23 H 3.978696 4.747284 3.539421 3.926425 3.895031 16 17 18 19 20 16 O 0.000000 17 C 1.457346 0.000000 18 H 2.083071 1.096941 0.000000 19 H 2.081017 1.097635 1.866552 0.000000 20 C 3.497207 3.321491 2.940312 4.397082 0.000000 21 H 3.895871 3.341247 2.706340 4.327839 1.087629 22 C 2.969303 3.321058 2.939837 4.396680 1.461156 23 H 3.072895 3.340481 2.705436 4.327109 2.183943 21 22 23 21 H 0.000000 22 C 2.183939 0.000000 23 H 2.454676 1.087628 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8447618 0.9924821 0.9276455 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 375.6840226446 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) = -0.447537369027E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=5.80D-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 -0.006153086 -0.000561595 0.004204329 2 6 -0.006147465 0.000560364 0.004199511 3 6 -0.002077707 -0.000011019 0.001001351 4 1 0.000308783 0.000047974 0.000208480 5 1 -0.000222809 -0.000011026 -0.000418976 6 6 -0.002075035 0.000010273 0.001000588 7 1 0.000308862 -0.000047781 0.000208461 8 1 -0.000222366 0.000010763 -0.000418825 9 1 -0.000951421 0.000068197 0.000649968 10 1 -0.000952160 -0.000068402 0.000650652 11 6 0.006129492 -0.000024704 -0.004907309 12 1 0.000516313 0.000003957 -0.000406089 13 6 0.006130068 0.000024154 -0.004908275 14 1 0.000516128 -0.000004017 -0.000405922 15 8 0.002940808 -0.000047280 -0.001201399 16 8 0.002943789 0.000048781 -0.001205951 17 6 0.000941116 0.000000775 0.000629810 18 1 -0.000131366 -0.000000142 0.000007712 19 1 0.000134065 0.000000266 0.000259671 20 6 -0.000975593 0.000084835 0.000448220 21 1 0.000009303 -0.000006425 -0.000023065 22 6 -0.000978604 -0.000084411 0.000449884 23 1 0.000008883 0.000006463 -0.000022826 ------------------------------------------------------------------- Cartesian Forces: Max 0.006153086 RMS 0.001991776 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 = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003607087 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.12507 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262124 -1.417374 0.465972 2 6 0 -1.263184 1.417498 0.464792 3 6 0 -2.155037 -0.772581 -0.554384 4 1 0 -1.909438 -1.147445 -1.567397 5 1 0 -3.190788 -1.128285 -0.355931 6 6 0 -2.155502 0.771193 -0.555128 7 1 0 -1.909890 1.145237 -1.568443 8 1 0 -3.191512 1.126461 -0.357259 9 1 0 -1.177176 2.499501 0.383105 10 1 0 -1.175266 -2.499375 0.385148 11 6 0 0.812762 0.672529 -1.171017 12 1 0 0.298370 1.450338 -1.690400 13 6 0 0.813021 -0.673324 -1.170518 14 1 0 0.298968 -1.451713 -1.689368 15 8 0 1.751490 1.167376 -0.250759 16 8 0 1.751904 -1.167134 -0.249853 17 6 0 2.394213 0.000463 0.340234 18 1 0 2.191017 0.000847 1.418180 19 1 0 3.450060 0.000536 0.040144 20 6 0 -0.655456 0.731398 1.446663 21 1 0 -0.078436 1.228455 2.223187 22 6 0 -0.654886 -0.730005 1.447260 23 1 0 -0.077444 -1.225984 2.224158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.834873 0.000000 3 C 1.501393 2.574989 0.000000 4 H 2.150922 3.335621 1.107717 0.000000 5 H 2.116328 3.297007 1.112964 1.763483 0.000000 6 C 2.574995 1.501392 1.543774 2.183210 2.172444 7 H 3.335479 2.150906 2.183217 2.292682 2.877461 8 H 3.297173 2.116345 2.172441 2.877289 2.254746 9 H 3.918673 1.088485 3.541415 4.200104 4.214455 10 H 1.088486 3.918669 2.196472 2.485791 2.547825 11 C 3.369359 2.745980 3.358037 3.298454 4.464942 12 H 3.912653 2.661650 3.500158 3.411454 4.539198 13 C 2.745530 3.369926 3.032959 2.791789 4.111085 14 H 2.661518 3.913196 2.787750 2.232603 3.749808 15 O 4.034415 3.108510 4.372251 4.527066 5.450434 16 O 3.107956 4.035071 3.938604 3.891238 4.943982 17 C 3.923630 3.924291 4.700385 4.845428 5.740292 18 H 3.852562 3.853226 4.835017 5.200575 5.778082 19 H 4.939279 4.939917 5.689313 5.711941 6.747738 20 C 2.438652 1.343182 2.918028 3.766573 3.624317 21 H 3.389592 2.128689 4.003913 4.833838 4.678974 22 C 1.343183 2.438656 2.501769 3.291856 3.137025 23 H 2.128689 3.389594 3.498895 4.211682 4.044665 6 7 8 9 10 6 C 0.000000 7 H 1.107719 0.000000 8 H 1.112961 1.763483 0.000000 9 H 2.196463 2.485847 2.547729 0.000000 10 H 3.541412 4.199927 4.214630 4.998877 0.000000 11 C 3.033092 2.791816 4.111261 3.116565 4.053995 12 H 2.787753 2.232570 3.749858 2.752708 4.698908 13 C 3.358193 3.298446 4.465075 4.054805 3.115742 14 H 3.500320 3.411426 4.539267 4.699600 2.752196 15 O 3.938805 3.891334 4.944318 3.279242 4.734485 16 O 4.372428 4.527082 5.450639 4.735436 3.278173 17 C 4.700597 4.845499 5.740618 4.359111 4.358027 18 H 4.835246 5.200671 5.778477 4.319650 4.318579 19 H 5.689515 5.712001 6.748045 5.270082 5.268987 20 C 2.501777 3.291767 3.137163 2.128271 3.440190 21 H 3.498903 4.211603 4.044792 2.491724 4.298621 22 C 2.918048 3.766435 3.624531 3.440193 2.128273 23 H 4.003933 4.833671 4.679224 4.298620 2.491726 11 12 13 14 15 11 C 0.000000 12 H 1.067402 0.000000 13 C 1.345852 2.246126 0.000000 14 H 2.246124 2.902051 1.067401 0.000000 15 O 1.404621 2.064992 2.261605 3.322506 0.000000 16 O 2.261612 3.322513 1.404626 2.064997 2.334510 17 C 2.288349 3.258554 2.288347 3.258551 1.457412 18 H 3.009100 3.917449 3.009109 3.917478 2.083106 19 H 2.978896 3.876836 2.978887 3.876805 2.081173 20 C 3.001895 3.356757 3.313503 3.938475 2.977366 21 H 3.553014 3.937941 3.991077 4.757502 3.077787 22 C 3.313076 3.937957 3.001787 3.356954 3.503423 23 H 3.990493 4.756859 3.552772 3.938062 3.898511 16 17 18 19 20 16 O 0.000000 17 C 1.457411 0.000000 18 H 2.083107 1.096931 0.000000 19 H 2.081174 1.097664 1.866594 0.000000 20 C 3.503993 3.325497 2.938864 4.400876 0.000000 21 H 3.899349 3.341777 2.702864 4.327095 1.087661 22 C 2.977232 3.325071 2.938393 4.400483 1.461403 23 H 3.077452 3.341023 2.701968 4.326379 2.184019 21 22 23 21 H 0.000000 22 C 2.184015 0.000000 23 H 2.454440 1.087660 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8392942 0.9852791 0.9223944 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 375.1932794918 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) = -0.460073816649E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=1.09D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-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 -0.005460734 -0.000407948 0.003686637 2 6 -0.005455902 0.000406952 0.003682616 3 6 -0.001983575 -0.000009458 0.000949521 4 1 0.000248557 0.000041403 0.000195742 5 1 -0.000198634 -0.000010267 -0.000351829 6 6 -0.001981236 0.000008857 0.000948769 7 1 0.000248660 -0.000041244 0.000195719 8 1 -0.000198254 0.000010060 -0.000351745 9 1 -0.000836155 0.000042247 0.000570929 10 1 -0.000836830 -0.000042398 0.000571519 11 6 0.005501646 -0.000016539 -0.004283675 12 1 0.000483643 0.000002402 -0.000377337 13 6 0.005501969 0.000016135 -0.004284281 14 1 0.000483471 -0.000002456 -0.000377185 15 8 0.002901180 -0.000039892 -0.001276531 16 8 0.002903940 0.000041093 -0.001280461 17 6 0.000854895 0.000000702 0.000597016 18 1 -0.000143360 -0.000000127 0.000001231 19 1 0.000124562 0.000000248 0.000262627 20 6 -0.001060504 0.000065103 0.000469426 21 1 -0.000016851 -0.000004123 -0.000009944 22 6 -0.001063238 -0.000064886 0.000470943 23 1 -0.000017249 0.000004135 -0.000009708 ------------------------------------------------------------------- Cartesian Forces: Max 0.005501969 RMS 0.001791030 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 = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003792928 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.38291 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275582 -1.418264 0.474941 2 6 0 -1.276630 1.418386 0.473752 3 6 0 -2.160056 -0.772547 -0.551935 4 1 0 -1.902344 -1.146526 -1.562494 5 1 0 -3.197653 -1.128873 -0.365704 6 6 0 -2.160515 0.771159 -0.552680 7 1 0 -1.902792 1.144322 -1.563540 8 1 0 -3.198365 1.127043 -0.367030 9 1 0 -1.201379 2.501760 0.399503 10 1 0 -1.199488 -2.501640 0.401564 11 6 0 0.826361 0.672473 -1.181520 12 1 0 0.312739 1.450335 -1.701490 13 6 0 0.826620 -0.673269 -1.181022 14 1 0 0.313333 -1.451711 -1.700454 15 8 0 1.757143 1.167324 -0.253300 16 8 0 1.757561 -1.167080 -0.252402 17 6 0 2.396347 0.000465 0.341758 18 1 0 2.186356 0.000844 1.418404 19 1 0 3.454066 0.000543 0.048267 20 6 0 -0.658285 0.731492 1.447994 21 1 0 -0.079246 1.228375 2.223160 22 6 0 -0.657722 -0.730099 1.448595 23 1 0 -0.078266 -1.225905 2.224139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.836651 0.000000 3 C 1.501239 2.575396 0.000000 4 H 2.148910 3.334154 1.107928 0.000000 5 H 2.117732 3.299021 1.112770 1.763645 0.000000 6 C 2.575400 1.501239 1.543706 2.182634 2.172725 7 H 3.334013 2.148894 2.182640 2.290848 2.877306 8 H 3.299182 2.117749 2.172722 2.877137 2.255917 9 H 3.921452 1.088519 3.541946 4.201282 4.213329 10 H 1.088520 3.921449 2.195817 2.487541 2.542804 11 C 3.396058 2.778288 3.376855 3.301474 4.483648 12 H 3.935541 2.694215 3.518153 3.416079 4.556259 13 C 2.777857 3.396610 3.053824 2.795843 4.131234 14 H 2.694089 3.936065 2.810340 2.240847 3.769987 15 O 4.051299 3.129763 4.381408 4.523244 5.462157 16 O 3.129230 4.051944 3.948810 3.887373 4.956657 17 C 3.938730 3.939376 4.707127 4.839474 5.750543 18 H 3.858627 3.859283 4.834425 5.188418 5.783326 19 H 4.956272 4.956894 5.698796 5.709767 6.759609 20 C 2.439127 1.342878 2.918418 3.760009 3.633022 21 H 3.390014 2.128441 4.004325 4.826491 4.688635 22 C 1.342879 2.439130 2.502185 3.284684 3.146736 23 H 2.128441 3.390015 3.499424 4.203825 4.055524 6 7 8 9 10 6 C 0.000000 7 H 1.107930 0.000000 8 H 1.112768 1.763645 0.000000 9 H 2.195808 2.487600 2.542710 0.000000 10 H 3.541943 4.201107 4.213501 5.003400 0.000000 11 C 3.053950 2.795864 4.131398 3.155575 4.084753 12 H 2.810344 2.240815 3.770034 2.795035 4.725227 13 C 3.377005 3.301461 4.483773 4.085542 3.154779 14 H 3.518303 3.416041 4.556316 4.725897 2.794540 15 O 3.949002 3.887464 4.956977 3.310547 4.757290 16 O 4.381582 4.523256 5.462358 4.758224 3.309511 17 C 4.707333 4.839542 5.750858 4.382174 4.381111 18 H 4.834651 5.188513 5.783712 4.332377 4.331319 19 H 5.698991 5.709822 6.759905 5.296472 5.295404 20 C 2.502192 3.284594 3.146869 2.127941 3.441083 21 H 3.499431 4.203746 4.055646 2.491268 4.299554 22 C 2.918435 3.759868 3.633228 3.441086 2.127943 23 H 4.004341 4.826321 4.688875 4.299554 2.491269 11 12 13 14 15 11 C 0.000000 12 H 1.067355 0.000000 13 C 1.345742 2.246031 0.000000 14 H 2.246030 2.902046 1.067355 0.000000 15 O 1.404572 2.064861 2.261487 3.322377 0.000000 16 O 2.261493 3.322383 1.404577 2.064865 2.334405 17 C 2.288411 3.258590 2.288410 3.258588 1.457476 18 H 3.010029 3.917296 3.010038 3.917322 2.083146 19 H 2.978035 3.877045 2.978027 3.877018 2.081314 20 C 3.020264 3.373258 3.330168 3.952612 2.986409 21 H 3.566651 3.950418 4.003162 4.767781 3.083652 22 C 3.329747 3.952104 3.020164 3.373452 3.511159 23 H 4.002586 4.767149 3.566419 3.950540 3.903072 16 17 18 19 20 16 O 0.000000 17 C 1.457476 0.000000 18 H 2.083148 1.096934 0.000000 19 H 2.081315 1.097682 1.866645 0.000000 20 C 3.511728 3.330005 2.937125 4.405105 0.000000 21 H 3.903905 3.343052 2.699522 4.326896 1.087687 22 C 2.986291 3.329587 2.936660 4.404720 1.461592 23 H 3.083338 3.342312 2.698635 4.326195 2.184085 21 22 23 21 H 0.000000 22 C 2.184081 0.000000 23 H 2.454280 1.087686 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8340440 0.9779230 0.9169935 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 374.6970468793 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) = -0.471297263678E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.68D-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=3.07D-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 -0.004824114 -0.000292060 0.003213937 2 6 -0.004819932 0.000291252 0.003210559 3 6 -0.001886764 -0.000008717 0.000902327 4 1 0.000193808 0.000035439 0.000181684 5 1 -0.000178058 -0.000009191 -0.000290012 6 6 -0.001884716 0.000008247 0.000901594 7 1 0.000193927 -0.000035315 0.000181658 8 1 -0.000177732 0.000009031 -0.000289977 9 1 -0.000727352 0.000022798 0.000495646 10 1 -0.000727959 -0.000022909 0.000496150 11 6 0.004931080 -0.000011013 -0.003735477 12 1 0.000448789 0.000001263 -0.000346166 13 6 0.004931255 0.000010728 -0.003735862 14 1 0.000448639 -0.000001309 -0.000346040 15 8 0.002845106 -0.000032339 -0.001323454 16 8 0.002847594 0.000033304 -0.001326787 17 6 0.000775779 0.000000635 0.000562612 18 1 -0.000151628 -0.000000114 -0.000005536 19 1 0.000114286 0.000000228 0.000262651 20 6 -0.001135763 0.000050179 0.000492512 21 1 -0.000038837 -0.000002742 0.000001931 22 6 -0.001138197 -0.000050132 0.000493893 23 1 -0.000039209 0.000002735 0.000002156 ------------------------------------------------------------------- Cartesian Forces: Max 0.004931255 RMS 0.001610582 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 = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003915961 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.64075 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288845 -1.418968 0.483656 2 6 0 -1.289882 1.419087 0.482457 3 6 0 -2.165388 -0.772513 -0.549331 4 1 0 -1.896225 -1.145668 -1.557423 5 1 0 -3.204571 -1.129459 -0.374611 6 6 0 -2.165841 0.771124 -0.550079 7 1 0 -1.896669 1.143467 -1.558470 8 1 0 -3.205272 1.127624 -0.375938 9 1 0 -1.224812 2.503614 0.415326 10 1 0 -1.222940 -2.503500 0.417404 11 6 0 0.839981 0.672429 -1.191759 12 1 0 0.327572 1.450311 -1.712815 13 6 0 0.840240 -0.673226 -1.191262 14 1 0 0.328161 -1.451688 -1.711774 15 8 0 1.763317 1.167283 -0.256217 16 8 0 1.763741 -1.167036 -0.255326 17 6 0 2.398511 0.000467 0.343357 18 1 0 2.180910 0.000840 1.418508 19 1 0 3.458266 0.000551 0.057276 20 6 0 -0.661652 0.731563 1.449544 21 1 0 -0.080862 1.228319 2.223509 22 6 0 -0.661096 -0.730170 1.450150 23 1 0 -0.079894 -1.225848 2.224495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.838055 0.000000 3 C 1.501097 2.575696 0.000000 4 H 2.146999 3.332676 1.108125 0.000000 5 H 2.119066 3.300861 1.112581 1.763824 0.000000 6 C 2.575700 1.501097 1.543638 2.182092 2.173008 7 H 3.332536 2.146984 2.182098 2.289135 2.877207 8 H 3.301019 2.119083 2.173004 2.877041 2.257084 9 H 3.923700 1.088550 3.542353 4.202356 4.212205 10 H 1.088550 3.923697 2.195245 2.489370 2.538137 11 C 3.422405 2.810127 3.396000 3.305452 4.502547 12 H 3.958541 2.726967 3.536876 3.421772 4.574061 13 C 2.809712 3.422942 3.075018 2.800985 4.151573 14 H 2.726846 3.959048 2.833785 2.250637 3.791046 15 O 4.068390 3.151360 4.391293 4.520523 5.474390 16 O 3.150848 4.069025 3.959816 3.884748 4.969885 17 C 3.953615 3.954248 4.714188 4.834392 5.760793 18 H 3.863807 3.864455 4.833299 5.176261 5.787595 19 H 4.973117 4.973724 5.708860 5.708909 6.771768 20 C 2.439486 1.342617 2.918728 3.753667 3.641069 21 H 3.390345 2.128235 4.004651 4.819420 4.697542 22 C 1.342618 2.439489 2.502522 3.277755 3.155701 23 H 2.128234 3.390347 3.499845 4.196236 4.065495 6 7 8 9 10 6 C 0.000000 7 H 1.108127 0.000000 8 H 1.112579 1.763824 0.000000 9 H 2.195237 2.489431 2.538044 0.000000 10 H 3.542350 4.202184 4.212374 5.007115 0.000000 11 C 3.075136 2.801001 4.151727 3.193639 4.114799 12 H 2.833789 2.250605 3.791088 2.836958 4.751267 13 C 3.396143 3.305433 4.502664 4.115566 3.192870 14 H 3.537015 3.421724 4.574107 4.751915 2.836480 15 O 3.959998 3.884833 4.970189 3.341507 4.779763 16 O 4.391465 4.520532 5.474587 4.780680 3.340503 17 C 4.714388 4.834456 5.761098 4.404475 4.403435 18 H 4.833521 5.176354 5.787973 4.343869 4.342824 19 H 5.709050 5.708960 6.772053 5.322100 5.321057 20 C 2.502528 3.277664 3.155828 2.127657 3.441800 21 H 3.499851 4.196156 4.065612 2.490889 4.300329 22 C 2.918743 3.753525 3.641267 3.441802 2.127658 23 H 4.004665 4.819248 4.697773 4.300328 2.490889 11 12 13 14 15 11 C 0.000000 12 H 1.067315 0.000000 13 C 1.345656 2.245942 0.000000 14 H 2.245941 2.901999 1.067315 0.000000 15 O 1.404517 2.064739 2.261383 3.322247 0.000000 16 O 2.261388 3.322253 1.404521 2.064742 2.334319 17 C 2.288478 3.258632 2.288477 3.258630 1.457539 18 H 3.010419 3.916761 3.010426 3.916783 2.083189 19 H 2.977739 3.877663 2.977731 3.877641 2.081440 20 C 3.038895 3.390528 3.347084 3.967398 2.996657 21 H 3.580646 3.963679 4.015591 4.778723 3.090917 22 C 3.346670 3.966902 3.038801 3.390720 3.519914 23 H 4.015025 4.778103 3.580424 3.963803 3.908764 16 17 18 19 20 16 O 0.000000 17 C 1.457538 0.000000 18 H 2.083191 1.096951 0.000000 19 H 2.081441 1.097689 1.866706 0.000000 20 C 3.520482 3.335079 2.935145 4.409820 0.000000 21 H 3.909592 3.345129 2.696357 4.327286 1.087707 22 C 2.996553 3.334669 2.934685 4.409444 1.461733 23 H 3.090625 3.344402 2.695480 4.326600 2.184136 21 22 23 21 H 0.000000 22 C 2.184133 0.000000 23 H 2.454168 1.087706 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8289941 0.9704193 0.9114398 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 374.1950036568 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 0.000143 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) = -0.481336199809E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.55D-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 -0.004242932 -0.000206049 0.002785415 2 6 -0.004239302 0.000205385 0.002782563 3 6 -0.001788938 -0.000008231 0.000857966 4 1 0.000144912 0.000030060 0.000166666 5 1 -0.000160759 -0.000008021 -0.000234037 6 6 -0.001787135 0.000007864 0.000857251 7 1 0.000145036 -0.000029966 0.000166635 8 1 -0.000160475 0.000007907 -0.000234033 9 1 -0.000626493 0.000009110 0.000425270 10 1 -0.000627039 -0.000009185 0.000425700 11 6 0.004415397 -0.000007313 -0.003256359 12 1 0.000413105 0.000000417 -0.000314219 13 6 0.004415499 0.000007119 -0.003256616 14 1 0.000412983 -0.000000457 -0.000314124 15 8 0.002772273 -0.000025664 -0.001343952 16 8 0.002774453 0.000026448 -0.001346737 17 6 0.000704465 0.000000575 0.000525735 18 1 -0.000156062 -0.000000104 -0.000012570 19 1 0.000103361 0.000000210 0.000259582 20 6 -0.001197877 0.000038604 0.000516565 21 1 -0.000057055 -0.000001960 0.000012640 22 6 -0.001200031 -0.000038692 0.000517807 23 1 -0.000057388 0.000001941 0.000012848 ------------------------------------------------------------------- Cartesian Forces: Max 0.004415499 RMS 0.001449006 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003965888 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 4.89858 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301861 -1.419514 0.492076 2 6 0 -1.302887 1.419632 0.490869 3 6 0 -2.171037 -0.772481 -0.546567 4 1 0 -1.891185 -1.144871 -1.552227 5 1 0 -3.211562 -1.130030 -0.382550 6 6 0 -2.171484 0.771090 -0.547316 7 1 0 -1.891624 1.142672 -1.553275 8 1 0 -3.212252 1.128191 -0.383877 9 1 0 -1.247289 2.505105 0.430425 10 1 0 -1.245435 -2.504995 0.432518 11 6 0 0.853613 0.672395 -1.201744 12 1 0 0.342771 1.450272 -1.724274 13 6 0 0.853873 -0.673193 -1.201248 14 1 0 0.343356 -1.451651 -1.723229 15 8 0 1.770018 1.167251 -0.259503 16 8 0 1.770447 -1.167003 -0.258618 17 6 0 2.400710 0.000469 0.345017 18 1 0 2.174703 0.000837 1.418465 19 1 0 3.462644 0.000559 0.067147 20 6 0 -0.665600 0.731615 1.451347 21 1 0 -0.083322 1.228274 2.224277 22 6 0 -0.665050 -0.730222 1.451957 23 1 0 -0.082367 -1.225804 2.225271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.839147 0.000000 3 C 1.500965 2.575910 0.000000 4 H 2.145205 3.331217 1.108307 0.000000 5 H 2.120313 3.302525 1.112401 1.764018 0.000000 6 C 2.575913 1.500965 1.543572 2.181587 2.173285 7 H 3.331078 2.145190 2.181592 2.287543 2.877153 8 H 3.302679 2.120329 2.173281 2.876990 2.258222 9 H 3.925483 1.088576 3.542653 4.203312 4.211117 10 H 1.088576 3.925481 2.194755 2.491213 2.533874 11 C 3.448359 2.841442 3.415469 3.310470 4.521666 12 H 3.981545 2.759708 3.556242 3.428546 4.592545 13 C 2.841044 3.448882 3.096537 2.807313 4.172137 14 H 2.759592 3.982036 2.857967 2.261975 3.812913 15 O 4.085666 3.173248 4.401918 4.519010 5.487147 16 O 3.172756 4.086293 3.971631 3.883485 4.983687 17 C 3.968251 3.968870 4.721572 4.830290 5.771046 18 H 3.868086 3.868727 4.831648 5.164213 5.790886 19 H 4.989757 4.990350 5.719492 5.709453 6.784208 20 C 2.439751 1.342394 2.918956 3.747628 3.648400 21 H 3.390596 2.128065 4.004890 4.812709 4.705638 22 C 1.342394 2.439754 2.502774 3.271155 3.163855 23 H 2.128064 3.390597 3.500161 4.189017 4.074526 6 7 8 9 10 6 C 0.000000 7 H 1.108308 0.000000 8 H 1.112399 1.764018 0.000000 9 H 2.194749 2.491276 2.533784 0.000000 10 H 3.542651 4.203142 4.211284 5.010100 0.000000 11 C 3.096648 2.807322 4.172279 3.230571 4.143987 12 H 2.857971 2.261941 3.812950 2.878140 4.776849 13 C 3.415606 3.310444 4.521775 4.144733 3.229827 14 H 3.556371 3.428488 4.592581 4.777478 2.877679 15 O 3.971803 3.883564 4.983975 3.371942 4.801796 16 O 4.402087 4.519015 5.487339 4.802696 3.370969 17 C 4.721767 4.830349 5.771342 4.425878 4.424859 18 H 4.831866 5.164304 5.791256 4.354034 4.353002 19 H 5.719675 5.709498 6.784483 5.346792 5.345774 20 C 2.502779 3.271063 3.163978 2.127419 3.442363 21 H 3.500167 4.188935 4.074640 2.490587 4.300953 22 C 2.918968 3.747483 3.648592 3.442364 2.127420 23 H 4.004902 4.812535 4.705861 4.300953 2.490586 11 12 13 14 15 11 C 0.000000 12 H 1.067281 0.000000 13 C 1.345589 2.245860 0.000000 14 H 2.245859 2.901923 1.067281 0.000000 15 O 1.404456 2.064627 2.261292 3.322124 0.000000 16 O 2.261296 3.322128 1.404460 2.064630 2.334255 17 C 2.288551 3.258682 2.288550 3.258681 1.457600 18 H 3.010276 3.915820 3.010283 3.915839 2.083236 19 H 2.978000 3.878719 2.977994 3.878700 2.081550 20 C 3.057843 3.408497 3.364304 3.982785 3.008159 21 H 3.595062 3.977674 4.028416 4.790288 3.099639 22 C 3.363897 3.982298 3.057756 3.408687 3.529739 23 H 4.027859 4.789679 3.594851 3.977801 3.915628 16 17 18 19 20 16 O 0.000000 17 C 1.457600 0.000000 18 H 2.083238 1.096982 0.000000 19 H 2.081551 1.097686 1.866776 0.000000 20 C 3.530305 3.340778 2.932991 4.415070 0.000000 21 H 3.916450 3.348065 2.693439 4.328322 1.087721 22 C 3.008070 3.340376 2.932536 4.414702 1.461837 23 H 3.099367 3.347352 2.692572 4.327651 2.184172 21 22 23 21 H 0.000000 22 C 2.184169 0.000000 23 H 2.454078 1.087721 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8241283 0.9627773 0.9057353 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 373.6870581990 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) = -0.490313614681E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -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=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.65D-08 Max=8.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003716704 -0.000143211 0.002400327 2 6 -0.003713536 0.000142661 0.002397904 3 6 -0.001691021 -0.000007645 0.000814820 4 1 0.000102104 0.000025219 0.000151056 5 1 -0.000146296 -0.000006894 -0.000184283 6 6 -0.001689421 0.000007360 0.000814130 7 1 0.000102228 -0.000025154 0.000151021 8 1 -0.000146048 0.000006820 -0.000184300 9 1 -0.000534609 0.000000283 0.000360687 10 1 -0.000535096 -0.000000331 0.000361053 11 6 0.003951455 -0.000004880 -0.002839583 12 1 0.000377656 -0.000000213 -0.000282742 13 6 0.003951534 0.000004757 -0.002839776 14 1 0.000377563 0.000000179 -0.000282676 15 8 0.002682927 -0.000020389 -0.001340239 16 8 0.002684795 0.000021037 -0.001342530 17 6 0.000641390 0.000000517 0.000485777 18 1 -0.000156690 -0.000000097 -0.000019765 19 1 0.000091986 0.000000193 0.000253360 20 6 -0.001244257 0.000029354 0.000540096 21 1 -0.000071763 -0.000001536 0.000022140 22 6 -0.001246142 -0.000029540 0.000541196 23 1 -0.000072054 0.000001510 0.000022326 ------------------------------------------------------------------- Cartesian Forces: Max 0.003951534 RMS 0.001304723 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 = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003943997 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.15641 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314581 -1.419932 0.500167 2 6 0 -1.315596 1.420047 0.498952 3 6 0 -2.177000 -0.772451 -0.543638 4 1 0 -1.887304 -1.144136 -1.546951 5 1 0 -3.218645 -1.130576 -0.389436 6 6 0 -2.177442 0.771059 -0.544390 7 1 0 -1.887737 1.141938 -1.548001 8 1 0 -3.219325 1.128734 -0.390765 9 1 0 -1.268649 2.506276 0.444666 10 1 0 -1.266814 -2.506170 0.446775 11 6 0 0.867248 0.672369 -1.211481 12 1 0 0.358244 1.450224 -1.735774 13 6 0 0.867508 -0.673167 -1.210985 14 1 0 0.358825 -1.451603 -1.734727 15 8 0 1.777236 1.167229 -0.263140 16 8 0 1.777669 -1.166980 -0.262260 17 6 0 2.402951 0.000471 0.346720 18 1 0 2.167792 0.000833 1.418245 19 1 0 3.467176 0.000567 0.077817 20 6 0 -0.670158 0.731652 1.453431 21 1 0 -0.086655 1.228232 2.225503 22 6 0 -0.669615 -0.730260 1.454044 23 1 0 -0.085711 -1.225764 2.226504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.839980 0.000000 3 C 1.500842 2.576054 0.000000 4 H 2.143540 3.329805 1.108472 0.000000 5 H 2.121457 3.304014 1.112231 1.764226 0.000000 6 C 2.576057 1.500842 1.543510 2.181119 2.173553 7 H 3.329666 2.143526 2.181124 2.286074 2.877136 8 H 3.304166 2.121472 2.173549 2.876975 2.259311 9 H 3.926869 1.088597 3.542865 4.204138 4.210096 10 H 1.088598 3.926867 2.194342 2.493008 2.530049 11 C 3.473879 2.872179 3.435253 3.316592 4.541023 12 H 4.004444 2.792248 3.576162 3.436399 4.611647 13 C 2.871796 3.474388 3.118371 2.814902 4.192948 14 H 2.792139 4.004920 2.882768 2.274839 3.835513 15 O 4.103093 3.195358 4.413277 4.518786 5.500426 16 O 3.194885 4.103711 3.984248 3.883681 4.998065 17 C 3.982604 3.983210 4.729280 4.827256 5.781309 18 H 3.871480 3.872113 4.829510 5.152392 5.793229 19 H 5.006136 5.006714 5.730661 5.711451 6.796912 20 C 2.439940 1.342203 2.919106 3.741967 3.654975 21 H 3.390776 2.127926 4.005049 4.806441 4.712881 22 C 1.342204 2.439942 2.502943 3.264971 3.171156 23 H 2.127925 3.390777 3.500381 4.182268 4.082582 6 7 8 9 10 6 C 0.000000 7 H 1.108474 0.000000 8 H 1.112229 1.764226 0.000000 9 H 2.194337 2.493072 2.529962 0.000000 10 H 3.542863 4.203971 4.210261 5.012446 0.000000 11 C 3.118475 2.814904 4.193081 3.266204 4.172187 12 H 2.882770 2.274803 3.835545 2.918277 4.801811 13 C 3.435384 3.316559 4.541125 4.172913 3.265486 14 H 3.576281 3.436331 4.611674 4.802419 2.917835 15 O 3.984411 3.883753 4.998339 3.401683 4.823285 16 O 4.413445 4.518787 5.500615 4.824169 3.400741 17 C 4.729470 4.827310 5.781596 4.446268 4.445271 18 H 4.829725 5.152480 5.793592 4.362823 4.361804 19 H 5.730838 5.711489 6.797178 5.370399 5.369406 20 C 2.502948 3.264878 3.171276 2.127226 3.442796 21 H 3.500386 4.182185 4.082693 2.490359 4.301443 22 C 2.919117 3.741821 3.655162 3.442797 2.127227 23 H 4.005059 4.806267 4.713099 4.301443 2.490357 11 12 13 14 15 11 C 0.000000 12 H 1.067252 0.000000 13 C 1.345536 2.245783 0.000000 14 H 2.245782 2.901828 1.067252 0.000000 15 O 1.404391 2.064528 2.261211 3.322009 0.000000 16 O 2.261214 3.322013 1.404395 2.064530 2.334209 17 C 2.288628 3.258741 2.288628 3.258740 1.457661 18 H 3.009623 3.914465 3.009629 3.914481 2.083284 19 H 2.978797 3.880216 2.978792 3.880200 2.081646 20 C 3.077156 3.427096 3.381871 3.998720 3.020940 21 H 3.609955 3.992359 4.041683 4.802436 3.109848 22 C 3.381470 3.998243 3.077075 3.427285 3.540659 23 H 4.041136 4.801839 3.609754 3.992488 3.923687 16 17 18 19 20 16 O 0.000000 17 C 1.457660 0.000000 18 H 2.083286 1.097026 0.000000 19 H 2.081646 1.097672 1.866855 0.000000 20 C 3.541223 3.347153 2.930749 4.420897 0.000000 21 H 3.924501 3.351919 2.690856 4.330061 1.087733 22 C 3.020865 3.346759 2.930299 4.420537 1.461913 23 H 3.109596 3.351221 2.689999 4.329405 2.184192 21 22 23 21 H 0.000000 22 C 2.184190 0.000000 23 H 2.453997 1.087732 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8194313 0.9550113 0.8998868 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 373.1734010912 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) = -0.498345100604E-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=3.90D-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 -0.003244609 -0.000098036 0.002057804 2 6 -0.003241829 0.000097579 0.002055736 3 6 -0.001593366 -0.000006828 0.000771615 4 1 0.000065489 0.000020890 0.000135309 5 1 -0.000134162 -0.000005878 -0.000140974 6 6 -0.001591948 0.000006609 0.000770958 7 1 0.000065612 -0.000020850 0.000135272 8 1 -0.000133946 0.000005832 -0.000141008 9 1 -0.000452340 -0.000004678 0.000302528 10 1 -0.000452774 0.000004647 0.000302842 11 6 0.003535612 -0.000003309 -0.002478321 12 1 0.000343262 -0.000000678 -0.000252644 13 6 0.003535692 0.000003244 -0.002478494 14 1 0.000343196 0.000000652 -0.000252602 15 8 0.002577918 -0.000016665 -0.001314971 16 8 0.002579491 0.000017205 -0.001316822 17 6 0.000586712 0.000000460 0.000442519 18 1 -0.000153674 -0.000000086 -0.000026922 19 1 0.000080441 0.000000172 0.000244043 20 6 -0.001273284 0.000021805 0.000561175 21 1 -0.000083164 -0.000001310 0.000030327 22 6 -0.001274914 -0.000022057 0.000562143 23 1 -0.000083415 0.000001278 0.000030488 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535692 RMS 0.001176042 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 = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003873048 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.41424 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326960 -1.420245 0.507898 2 6 0 -1.327964 1.420358 0.506675 3 6 0 -2.183268 -0.772423 -0.540550 4 1 0 -1.884632 -1.143462 -1.541644 5 1 0 -3.225835 -1.131089 -0.395218 6 6 0 -2.183705 0.771031 -0.541305 7 1 0 -1.885060 1.141266 -1.542696 8 1 0 -3.226505 1.129245 -0.396550 9 1 0 -1.288768 2.507175 0.457946 10 1 0 -1.286952 -2.507072 0.460070 11 6 0 0.880872 0.672348 -1.220977 12 1 0 0.373899 1.450169 -1.747236 13 6 0 0.881133 -0.673146 -1.220483 14 1 0 0.374478 -1.451549 -1.746187 15 8 0 1.784947 1.167216 -0.267100 16 8 0 1.785384 -1.166965 -0.266225 17 6 0 2.405246 0.000472 0.348435 18 1 0 2.160272 0.000829 1.417817 19 1 0 3.471837 0.000575 0.089183 20 6 0 -0.675338 0.731678 1.455820 21 1 0 -0.090869 1.228190 2.227217 22 6 0 -0.674801 -0.730287 1.456437 23 1 0 -0.089937 -1.225722 2.228225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.840604 0.000000 3 C 1.500726 2.576144 0.000000 4 H 2.142015 3.328463 1.108622 0.000000 5 H 2.122488 3.305330 1.112074 1.764446 0.000000 6 C 2.576146 1.500726 1.543455 2.180690 2.173807 7 H 3.328325 2.142001 2.180695 2.284729 2.877148 8 H 3.305480 2.122503 2.173804 2.876988 2.260335 9 H 3.927923 1.088614 3.543006 4.204827 4.209167 10 H 1.088615 3.927921 2.193999 2.494697 2.526681 11 C 3.498925 2.902286 3.455329 3.323855 4.560626 12 H 4.027137 2.824420 3.596542 3.445310 4.631299 13 C 2.901918 3.499421 3.140496 2.823791 4.214019 14 H 2.824318 4.027599 2.908064 2.289178 3.858765 15 O 4.120623 3.217612 4.425347 4.519901 5.514213 16 O 3.217158 4.121232 3.997639 3.885391 5.013007 17 C 3.996652 3.997246 4.737312 4.825354 5.791590 18 H 3.874040 3.874665 4.826951 5.140920 5.794694 19 H 5.022201 5.022766 5.742325 5.714909 6.809854 20 C 2.440069 1.342042 2.919189 3.736754 3.660775 21 H 3.390897 2.127815 4.005136 4.800690 4.719255 22 C 1.342043 2.440070 2.503039 3.259278 3.177584 23 H 2.127813 3.390898 3.500518 4.176076 4.089653 6 7 8 9 10 6 C 0.000000 7 H 1.108624 0.000000 8 H 1.112072 1.764446 0.000000 9 H 2.193994 2.494762 2.526595 0.000000 10 H 3.543004 4.204661 4.209331 5.014248 0.000000 11 C 3.140593 2.823786 4.214141 3.300411 4.199297 12 H 2.908064 2.289139 3.858790 2.957119 4.826012 13 C 3.455454 3.323813 4.560720 4.200004 3.299717 14 H 3.596652 3.445231 4.631317 4.826602 2.956696 15 O 3.997792 3.885456 5.013267 3.430583 4.844144 16 O 4.425513 4.519897 5.514399 4.845011 3.429671 17 C 4.737496 4.825403 5.791869 4.465567 4.464590 18 H 4.827163 5.141006 5.795051 4.370239 4.369233 19 H 5.742496 5.714941 6.810111 5.392808 5.391839 20 C 2.503043 3.259184 3.177701 2.127073 3.443122 21 H 3.500523 4.175992 4.089762 2.490197 4.301814 22 C 2.919198 3.736607 3.660957 3.443123 2.127073 23 H 4.005144 4.800515 4.719467 4.301814 2.490195 11 12 13 14 15 11 C 0.000000 12 H 1.067228 0.000000 13 C 1.345495 2.245712 0.000000 14 H 2.245711 2.901719 1.067227 0.000000 15 O 1.404324 2.064442 2.261139 3.321904 0.000000 16 O 2.261142 3.321908 1.404327 2.064444 2.334180 17 C 2.288709 3.258808 2.288709 3.258807 1.457719 18 H 3.008494 3.912707 3.008499 3.912721 2.083332 19 H 2.980083 3.882135 2.980080 3.882123 2.081727 20 C 3.096862 3.446258 3.399813 4.015151 3.034987 21 H 3.625367 4.007687 4.055428 4.815131 3.121541 22 C 3.399419 4.014683 3.096788 3.446448 3.552669 23 H 4.054891 4.814543 3.625176 4.007821 3.932936 16 17 18 19 20 16 O 0.000000 17 C 1.457719 0.000000 18 H 2.083335 1.097083 0.000000 19 H 2.081727 1.097647 1.866942 0.000000 20 C 3.553229 3.354245 2.928527 4.427332 0.000000 21 H 3.933744 3.356739 2.688713 4.332563 1.087741 22 C 3.034924 3.353858 2.928081 4.426980 1.461965 23 H 3.121308 3.356054 2.687867 4.331921 2.184198 21 22 23 21 H 0.000000 22 C 2.184195 0.000000 23 H 2.453912 1.087741 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8148895 0.9471398 0.8939064 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 372.6545196297 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) = -0.505537173251E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.03D-08 Max=8.37D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002825289 -0.000066136 0.001756699 2 6 -0.002822846 0.000065750 0.001754924 3 6 -0.001496054 -0.000005787 0.000727541 4 1 0.000035028 0.000017058 0.000119891 5 1 -0.000123816 -0.000004990 -0.000104171 6 6 -0.001494784 0.000005614 0.000726919 7 1 0.000035146 -0.000017041 0.000119854 8 1 -0.000123627 0.000004971 -0.000104214 9 1 -0.000379956 -0.000006787 0.000251167 10 1 -0.000380341 0.000006769 0.000251436 11 6 0.003163885 -0.000002316 -0.002165916 12 1 0.000310534 -0.000001014 -0.000224540 13 6 0.003163975 0.000002296 -0.002166076 14 1 0.000310488 0.000000993 -0.000224516 15 8 0.002458728 -0.000014388 -0.001271190 16 8 0.002460020 0.000014848 -0.001272669 17 6 0.000540322 0.000000409 0.000396175 18 1 -0.000147337 -0.000000077 -0.000033764 19 1 0.000069082 0.000000153 0.000231842 20 6 -0.001284317 0.000015598 0.000577739 21 1 -0.000091455 -0.000001182 0.000037079 22 6 -0.001285717 -0.000015891 0.000578572 23 1 -0.000091670 0.000001149 0.000037218 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163975 RMS 0.001061222 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 = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003797766 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.67206 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338967 -1.420474 0.515252 2 6 0 -1.339961 1.420586 0.514022 3 6 0 -2.189823 -0.772399 -0.537315 4 1 0 -1.883181 -1.142851 -1.536352 5 1 0 -3.233139 -1.131563 -0.399883 6 6 0 -2.190255 0.771006 -0.538073 7 1 0 -1.883602 1.140655 -1.537406 8 1 0 -3.233799 1.129718 -0.401217 9 1 0 -1.307571 2.507850 0.470201 10 1 0 -1.305774 -2.507751 0.472339 11 6 0 0.894471 0.672332 -1.230242 12 1 0 0.389656 1.450109 -1.758594 13 6 0 0.894731 -0.673130 -1.229748 14 1 0 0.390234 -1.451490 -1.757543 15 8 0 1.793111 1.167208 -0.271347 16 8 0 1.793553 -1.166955 -0.270476 17 6 0 2.407610 0.000474 0.350130 18 1 0 2.152271 0.000826 1.417153 19 1 0 3.476600 0.000584 0.101106 20 6 0 -0.681136 0.731694 1.458527 21 1 0 -0.095955 1.228143 2.229434 22 6 0 -0.680605 -0.730305 1.459148 23 1 0 -0.095034 -1.225677 2.230449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841060 0.000000 3 C 1.500619 2.576191 0.000000 4 H 2.140636 3.327211 1.108756 0.000000 5 H 2.123400 3.306480 1.111932 1.764674 0.000000 6 C 2.576193 1.500619 1.543405 2.180299 2.174045 7 H 3.327073 2.140622 2.180304 2.283506 2.877182 8 H 3.306627 2.123415 2.174041 2.877025 2.261281 9 H 3.928708 1.088629 3.543091 4.205378 4.208347 10 H 1.088629 3.928707 2.193717 2.496235 2.523767 11 C 3.523468 2.931727 3.475667 3.332258 4.580468 12 H 4.049538 2.856086 3.617289 3.455231 4.651427 13 C 2.931374 3.523951 3.162878 2.833980 4.235345 14 H 2.855993 4.049988 2.933737 2.304907 3.882579 15 O 4.138206 3.239929 4.438083 4.522359 5.528477 16 O 3.239493 4.138806 4.011753 3.888623 5.028481 17 C 4.010386 4.010968 4.745660 4.824613 5.801903 18 H 3.875856 3.876473 4.824065 5.129918 5.795391 19 H 5.037916 5.038468 5.754427 5.719787 6.823000 20 C 2.440151 1.341906 2.919216 3.732041 3.665805 21 H 3.390968 2.127727 4.005165 4.795511 4.724768 22 C 1.341906 2.440152 2.503073 3.254136 3.183148 23 H 2.127725 3.390969 3.500589 4.170506 4.095754 6 7 8 9 10 6 C 0.000000 7 H 1.108757 0.000000 8 H 1.111930 1.764674 0.000000 9 H 2.193712 2.496301 2.523683 0.000000 10 H 3.543090 4.205214 4.208510 5.015602 0.000000 11 C 3.162968 2.833966 4.235457 3.333109 4.225255 12 H 2.933734 2.304862 3.882596 2.994482 4.849350 13 C 3.475785 3.332208 4.580556 4.225944 3.332439 14 H 3.617391 3.455142 4.651437 4.849924 2.994078 15 O 4.011898 3.888680 5.028727 3.458532 4.864306 16 O 4.438245 4.522349 5.528659 4.865158 3.457648 17 C 4.745839 4.824656 5.802173 4.483740 4.482784 18 H 4.824273 5.130000 5.795742 4.376345 4.375352 19 H 5.754593 5.719812 6.823249 5.413955 5.413008 20 C 2.503077 3.254042 3.183262 2.126955 3.443362 21 H 3.500593 4.170421 4.095861 2.490093 4.302086 22 C 2.919223 3.731893 3.665984 3.443363 2.126956 23 H 4.005172 4.795334 4.724976 4.302086 2.490091 11 12 13 14 15 11 C 0.000000 12 H 1.067207 0.000000 13 C 1.345463 2.245646 0.000000 14 H 2.245645 2.901599 1.067207 0.000000 15 O 1.404257 2.064370 2.261076 3.321810 0.000000 16 O 2.261079 3.321814 1.404259 2.064372 2.334163 17 C 2.288790 3.258880 2.288790 3.258879 1.457776 18 H 3.006939 3.910576 3.006943 3.910587 2.083380 19 H 2.981799 3.884434 2.981796 3.884424 2.081794 20 C 3.116976 3.465918 3.418145 4.032026 3.050252 21 H 3.641321 4.023612 4.069673 4.828333 3.134675 22 C 3.417758 4.031566 3.116907 3.466108 3.565731 23 H 4.069144 4.827755 3.641140 4.023749 3.943345 16 17 18 19 20 16 O 0.000000 17 C 1.457776 0.000000 18 H 2.083383 1.097149 0.000000 19 H 2.081794 1.097612 1.867037 0.000000 20 C 3.566288 3.362081 2.926445 4.434398 0.000000 21 H 3.944146 3.362558 2.687123 4.335877 1.087747 22 C 3.050200 3.361701 2.926005 4.434053 1.461999 23 H 3.134459 3.361886 2.686287 4.335249 2.184189 21 22 23 21 H 0.000000 22 C 2.184187 0.000000 23 H 2.453820 1.087747 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8104910 0.9391852 0.8878100 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 372.1311617520 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) = -0.511985938160E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.94D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.77D-08 Max=8.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002456655 -0.000044046 0.001495324 2 6 -0.002454505 0.000043715 0.001493795 3 6 -0.001399079 -0.000004633 0.000682232 4 1 0.000010523 0.000013711 0.000105243 5 1 -0.000114733 -0.000004228 -0.000073733 6 6 -0.001397942 0.000004495 0.000681647 7 1 0.000010635 -0.000013711 0.000105205 8 1 -0.000114566 0.000004227 -0.000073782 9 1 -0.000317395 -0.000007006 0.000206732 10 1 -0.000317733 0.000006996 0.000206963 11 6 0.002832140 -0.000001699 -0.001896062 12 1 0.000279894 -0.000001241 -0.000198790 13 6 0.002832244 0.000001714 -0.001896219 14 1 0.000279865 0.000001226 -0.000198781 15 8 0.002327397 -0.000013282 -0.001212227 16 8 0.002328439 0.000013683 -0.001213391 17 6 0.000501768 0.000000360 0.000347403 18 1 -0.000138128 -0.000000069 -0.000039962 19 1 0.000058290 0.000000135 0.000217103 20 6 -0.001277679 0.000010562 0.000587925 21 1 -0.000096858 -0.000001096 0.000042309 22 6 -0.001278881 -0.000010874 0.000588643 23 1 -0.000097040 0.000001062 0.000042425 ------------------------------------------------------------------- Cartesian Forces: Max 0.002832244 RMS 0.000958533 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 = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003778077 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.92989 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350586 -1.420639 0.522224 2 6 0 -1.351569 1.420749 0.520987 3 6 0 -2.196641 -0.772377 -0.533951 4 1 0 -1.882916 -1.142301 -1.531115 5 1 0 -3.240557 -1.131994 -0.403459 6 6 0 -2.197066 0.770984 -0.534711 7 1 0 -1.883331 1.140104 -1.532172 8 1 0 -3.241208 1.130149 -0.404797 9 1 0 -1.325040 2.508347 0.481410 10 1 0 -1.323261 -2.508250 0.483561 11 6 0 0.908030 0.672320 -1.239282 12 1 0 0.405446 1.450045 -1.769798 13 6 0 0.908291 -0.673118 -1.238789 14 1 0 0.406022 -1.451427 -1.768747 15 8 0 1.801679 1.167204 -0.275835 16 8 0 1.802124 -1.166950 -0.274968 17 6 0 2.410066 0.000476 0.351763 18 1 0 2.143948 0.000823 1.416227 19 1 0 3.481441 0.000592 0.113415 20 6 0 -0.687529 0.731704 1.461556 21 1 0 -0.101880 1.228090 2.232154 22 6 0 -0.687003 -0.730316 1.462180 23 1 0 -0.100969 -1.225627 2.233175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841388 0.000000 3 C 1.500519 2.576207 0.000000 4 H 2.139404 3.326060 1.108875 0.000000 5 H 2.124193 3.307472 1.111806 1.764909 0.000000 6 C 2.576208 1.500519 1.543361 2.179947 2.174264 7 H 3.325922 2.139390 2.179952 2.282405 2.877235 8 H 3.307618 2.124208 2.174260 2.877078 2.262143 9 H 3.929281 1.088641 3.543134 4.205795 4.207645 10 H 1.088642 3.929280 2.193486 2.497589 2.521291 11 C 3.547495 2.960486 3.496229 3.341765 4.600534 12 H 4.071589 2.887154 3.638315 3.466097 4.671953 13 C 2.960148 3.547965 3.185475 2.845421 4.256910 14 H 2.887069 4.072027 2.959676 2.321910 3.906864 15 O 4.155791 3.262236 4.451422 4.526122 5.543171 16 O 3.261818 4.156382 4.026522 3.893332 5.044439 17 C 4.023820 4.024390 4.754318 4.825025 5.812262 18 H 3.877055 3.877665 4.820969 5.119491 5.795466 19 H 5.053267 5.053806 5.766903 5.725994 6.836312 20 C 2.440198 1.341791 2.919200 3.727858 3.670096 21 H 3.391001 2.127659 4.005150 4.790933 4.729455 22 C 1.341792 2.440199 2.503061 3.249578 3.187882 23 H 2.127658 3.391002 3.500609 4.165592 4.100929 6 7 8 9 10 6 C 0.000000 7 H 1.108876 0.000000 8 H 1.111804 1.764909 0.000000 9 H 2.193482 2.497656 2.521208 0.000000 10 H 3.543133 4.205633 4.207808 5.016598 0.000000 11 C 3.185557 2.845399 4.257011 3.364279 4.250044 12 H 2.959668 2.321859 3.906872 3.030267 4.871772 13 C 3.496341 3.341706 4.600615 4.250714 3.363633 14 H 3.638409 3.465997 4.671957 4.872329 3.029882 15 O 4.026658 3.893381 5.044672 3.485464 4.883738 16 O 4.451581 4.526106 5.543349 4.884575 3.484607 17 C 4.754491 4.825061 5.812524 4.500805 4.499868 18 H 4.821173 5.119569 5.795810 4.381260 4.380280 19 H 5.767063 5.726012 6.836553 5.433831 5.432905 20 C 2.503064 3.249483 3.187995 2.126868 3.443535 21 H 3.500613 4.165508 4.101034 2.490037 4.302277 22 C 2.919206 3.727708 3.670272 3.443536 2.126869 23 H 4.005156 4.790755 4.729660 4.302278 2.490035 11 12 13 14 15 11 C 0.000000 12 H 1.067190 0.000000 13 C 1.345438 2.245584 0.000000 14 H 2.245583 2.901473 1.067190 0.000000 15 O 1.404190 2.064314 2.261019 3.321727 0.000000 16 O 2.261022 3.321730 1.404193 2.064316 2.334153 17 C 2.288867 3.258953 2.288867 3.258953 1.457830 18 H 3.005017 3.908119 3.005021 3.908129 2.083426 19 H 2.983866 3.887049 2.983863 3.887041 2.081850 20 C 3.137493 3.486009 3.436863 4.049293 3.066650 21 H 3.657822 4.040082 4.084419 4.842002 3.149167 22 C 3.436483 4.048840 3.137430 3.486200 3.579779 23 H 4.083900 4.841433 3.657650 4.040223 3.954850 16 17 18 19 20 16 O 0.000000 17 C 1.457830 0.000000 18 H 2.083429 1.097224 0.000000 19 H 2.081850 1.097568 1.867139 0.000000 20 C 3.580332 3.370672 2.924638 4.442108 0.000000 21 H 3.955643 3.369389 2.686199 4.340046 1.087752 22 C 3.066609 3.370300 2.924203 4.441770 1.462020 23 H 3.148966 3.368729 2.685374 4.339430 2.184169 21 22 23 21 H 0.000000 22 C 2.184166 0.000000 23 H 2.453717 1.087751 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8062257 0.9311715 0.8816159 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 371.6042504342 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) = -0.517776292237E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.53D-08 Max=7.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.79D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002135810 -0.000029067 0.001271370 2 6 -0.002133916 0.000028779 0.001270052 3 6 -0.001302547 -0.000003496 0.000635716 4 1 -0.000008401 0.000010871 0.000091727 5 1 -0.000106463 -0.000003558 -0.000049330 6 6 -0.001301521 0.000003382 0.000635167 7 1 -0.000008294 -0.000010887 0.000091687 8 1 -0.000106314 0.000003574 -0.000049382 9 1 -0.000264263 -0.000006159 0.000169073 10 1 -0.000264560 0.000006154 0.000169271 11 6 0.002536269 -0.000001318 -0.001662941 12 1 0.000251587 -0.000001383 -0.000175547 13 6 0.002536368 0.000001357 -0.001663081 14 1 0.000251573 0.000001372 -0.000175549 15 8 0.002186399 -0.000013001 -0.001141543 16 8 0.002187227 0.000013357 -0.001142455 17 6 0.000470340 0.000000318 0.000297197 18 1 -0.000126627 -0.000000065 -0.000045196 19 1 0.000048435 0.000000120 0.000200305 20 6 -0.001254515 0.000006604 0.000590396 21 1 -0.000099636 -0.000001027 0.000045978 22 6 -0.001255544 -0.000006919 0.000591011 23 1 -0.000099788 0.000000993 0.000046074 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536368 RMS 0.000866335 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 = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003864122 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 6.18772 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361821 -1.420754 0.528825 2 6 0 -1.362795 1.420863 0.527581 3 6 0 -2.203688 -0.772358 -0.530480 4 1 0 -1.883762 -1.141810 -1.525964 5 1 0 -3.248083 -1.132381 -0.406017 6 6 0 -2.204108 0.770964 -0.531242 7 1 0 -1.884170 1.139611 -1.527023 8 1 0 -3.248725 1.130537 -0.407359 9 1 0 -1.341217 2.508707 0.491600 10 1 0 -1.339456 -2.508613 0.493764 11 6 0 0.921539 0.672311 -1.248110 12 1 0 0.421216 1.449979 -1.780816 13 6 0 0.921800 -0.673109 -1.247618 14 1 0 0.421791 -1.451361 -1.779764 15 8 0 1.810593 1.167201 -0.280515 16 8 0 1.811041 -1.166945 -0.279653 17 6 0 2.412637 0.000478 0.353294 18 1 0 2.135480 0.000819 1.415021 19 1 0 3.486342 0.000599 0.125921 20 6 0 -0.694478 0.731708 1.464898 21 1 0 -0.108590 1.228032 2.235359 22 6 0 -0.693958 -0.730322 1.465525 23 1 0 -0.107688 -1.225571 2.236386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841617 0.000000 3 C 1.500427 2.576201 0.000000 4 H 2.138315 3.325018 1.108980 0.000000 5 H 2.124870 3.308318 1.111697 1.765146 0.000000 6 C 2.576202 1.500428 1.543322 2.179633 2.174463 7 H 3.324881 2.138301 2.179637 2.281422 2.877301 8 H 3.308464 2.124885 2.174459 2.877145 2.262919 9 H 3.929691 1.088653 3.543147 4.206090 4.207063 10 H 1.088653 3.929690 2.193297 2.498743 2.519222 11 C 3.571015 2.988577 3.516973 3.352305 4.620798 12 H 4.093259 2.917574 3.659541 3.477822 4.692804 13 C 2.988252 3.571474 3.208241 2.858031 4.278686 14 H 2.917498 4.093685 2.985782 2.340046 3.931528 15 O 4.173338 3.284472 4.465290 4.531107 5.558240 16 O 3.284069 4.173920 4.041863 3.899422 5.060820 17 C 4.036985 4.037544 4.763275 4.826539 5.822687 18 H 3.877800 3.878402 4.817795 5.109726 5.795091 19 H 5.068261 5.068788 5.779686 5.733397 6.849751 20 C 2.440220 1.341695 2.919154 3.724208 3.673698 21 H 3.391005 2.127609 4.005104 4.786955 4.733375 22 C 1.341695 2.440221 2.503016 3.245607 3.191846 23 H 2.127607 3.391006 3.500595 4.161338 4.105248 6 7 8 9 10 6 C 0.000000 7 H 1.108982 0.000000 8 H 1.111695 1.765146 0.000000 9 H 2.193294 2.498812 2.519140 0.000000 10 H 3.543146 4.205928 4.207225 5.017320 0.000000 11 C 3.208317 2.858000 4.278777 3.393966 4.273698 12 H 2.985769 2.339988 3.931525 3.064465 4.893273 13 C 3.517079 3.352237 4.620872 4.274351 3.393341 14 H 3.659628 3.477711 4.692801 4.893815 3.064099 15 O 4.041990 3.899463 5.061040 3.511368 4.902440 16 O 4.465446 4.531083 5.558414 4.903262 3.510537 17 C 4.763443 4.826569 5.822942 4.516831 4.515913 18 H 4.817996 5.109800 5.795429 4.385160 4.384192 19 H 5.779840 5.733409 6.849984 5.452490 5.451585 20 C 2.503018 3.245512 3.191957 2.126806 3.443658 21 H 3.500599 4.161252 4.105352 2.490018 4.302406 22 C 2.919160 3.724057 3.673871 3.443658 2.126807 23 H 4.005109 4.786776 4.733577 4.302407 2.490016 11 12 13 14 15 11 C 0.000000 12 H 1.067177 0.000000 13 C 1.345419 2.245526 0.000000 14 H 2.245525 2.901340 1.067176 0.000000 15 O 1.404127 2.064275 2.260968 3.321653 0.000000 16 O 2.260970 3.321656 1.404129 2.064277 2.334146 17 C 2.288937 3.259024 2.288937 3.259024 1.457881 18 H 3.002802 3.905398 3.002806 3.905407 2.083469 19 H 2.986197 3.889903 2.986196 3.889896 2.081895 20 C 3.158394 3.506472 3.455953 4.066901 3.084072 21 H 3.674854 4.057045 4.099655 4.856096 3.164899 22 C 3.455578 4.066455 3.158337 3.506665 3.594721 23 H 4.099143 4.855535 3.674690 4.057190 3.967361 16 17 18 19 20 16 O 0.000000 17 C 1.457881 0.000000 18 H 2.083471 1.097306 0.000000 19 H 2.081895 1.097516 1.867246 0.000000 20 C 3.595270 3.380019 2.923243 4.450465 0.000000 21 H 3.968146 3.377224 2.686048 4.345096 1.087755 22 C 3.084040 3.379653 2.922813 4.450134 1.462030 23 H 3.164713 3.376577 2.685233 4.344492 2.184138 21 22 23 21 H 0.000000 22 C 2.184136 0.000000 23 H 2.453604 1.087755 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8020854 0.9231225 0.8753433 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 371.0747763954 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) = -0.522981817352E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.32D-08 Max=7.61D-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 -0.001859006 -0.000019112 0.001081806 2 6 -0.001857339 0.000018861 0.001080668 3 6 -0.001206755 -0.000002492 0.000588342 4 1 -0.000022266 0.000008512 0.000079580 5 1 -0.000098664 -0.000002990 -0.000030446 6 6 -0.001205824 0.000002395 0.000587828 7 1 -0.000022164 -0.000008540 0.000079542 8 1 -0.000098532 0.000003016 -0.000030502 9 1 -0.000219899 -0.000004878 0.000137807 10 1 -0.000220159 0.000004874 0.000137979 11 6 0.002272284 -0.000001068 -0.001461288 12 1 0.000225726 -0.000001457 -0.000154804 13 6 0.002272383 0.000001126 -0.001461414 14 1 0.000225718 0.000001450 -0.000154810 15 8 0.002038511 -0.000013184 -0.001062590 16 8 0.002039155 0.000013505 -0.001063297 17 6 0.000445000 0.000000277 0.000246835 18 1 -0.000113461 -0.000000057 -0.000049193 19 1 0.000039799 0.000000103 0.000182010 20 6 -0.001216659 0.000003637 0.000584545 21 1 -0.000100093 -0.000000963 0.000048128 22 6 -0.001217536 -0.000003948 0.000585067 23 1 -0.000100219 0.000000931 0.000048207 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272383 RMS 0.000783142 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 = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004067718 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.44556 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372697 -1.420833 0.535082 2 6 0 -1.373661 1.420940 0.533831 3 6 0 -2.210929 -0.772341 -0.526924 4 1 0 -1.885609 -1.141375 -1.520918 5 1 0 -3.255707 -1.132725 -0.407662 6 6 0 -2.211344 0.770947 -0.527690 7 1 0 -1.886009 1.139173 -1.521980 8 1 0 -3.256339 1.130884 -0.409009 9 1 0 -1.356195 2.508964 0.500841 10 1 0 -1.354451 -2.508872 0.503018 11 6 0 0.934992 0.672304 -1.256741 12 1 0 0.436931 1.449910 -1.791632 13 6 0 0.935254 -0.673101 -1.256249 14 1 0 0.437507 -1.451292 -1.790580 15 8 0 1.819789 1.167197 -0.285339 16 8 0 1.820240 -1.166940 -0.284479 17 6 0 2.415353 0.000479 0.354683 18 1 0 2.127052 0.000816 1.413526 19 1 0 3.491294 0.000607 0.138428 20 6 0 -0.701934 0.731709 1.468535 21 1 0 -0.116016 1.227969 2.239016 22 6 0 -0.701419 -0.730324 1.469165 23 1 0 -0.115122 -1.225510 2.240049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841774 0.000000 3 C 1.500343 2.576180 0.000000 4 H 2.137360 3.324086 1.109073 0.000000 5 H 2.125441 3.309035 1.111603 1.765384 0.000000 6 C 2.576181 1.500344 1.543288 2.179353 2.174642 7 H 3.323947 2.137347 2.179357 2.280549 2.877377 8 H 3.309180 2.125455 2.174638 2.877221 2.263609 9 H 3.929981 1.088664 3.543139 4.206277 4.206593 10 H 1.088664 3.929980 2.193142 2.499698 2.517517 11 C 3.594061 3.016037 3.537859 3.363779 4.641230 12 H 4.114549 2.947348 3.680903 3.490306 4.713910 13 C 3.015726 3.594508 3.231135 2.871689 4.300640 14 H 2.947281 4.114965 3.011978 2.359159 3.956485 15 O 4.190818 3.306592 4.479605 4.537195 5.573622 16 O 3.306204 4.191391 4.057686 3.906757 5.077557 17 C 4.049938 4.050485 4.772522 4.829077 5.833202 18 H 3.878272 3.878867 4.814686 5.100687 5.794457 19 H 5.082935 5.083451 5.792710 5.741832 6.863284 20 C 2.440224 1.341614 2.919090 3.721069 3.676681 21 H 3.390987 2.127573 4.005038 4.783551 4.736607 22 C 1.341614 2.440225 2.502950 3.242201 3.195121 23 H 2.127571 3.390988 3.500558 4.157713 4.108802 6 7 8 9 10 6 C 0.000000 7 H 1.109075 0.000000 8 H 1.111601 1.765383 0.000000 9 H 2.193140 2.499768 2.517436 0.000000 10 H 3.543139 4.206116 4.206756 5.017837 0.000000 11 C 3.231203 2.871649 4.300721 3.422273 4.296298 12 H 3.011959 2.359093 3.956472 3.097148 4.913901 13 C 3.537959 3.363700 4.641297 4.296934 3.421670 14 H 3.680984 3.490184 4.713902 4.914428 3.096802 15 O 4.057805 3.906790 5.077765 3.536282 4.920447 16 O 4.479757 4.537163 5.573792 4.921254 3.535477 17 C 4.772685 4.829100 5.833450 4.531935 4.531035 18 H 4.814883 5.100756 5.794790 4.388258 4.387303 19 H 5.792858 5.741836 6.863510 5.470040 5.469155 20 C 2.502952 3.242104 3.195231 2.126764 3.443743 21 H 3.500562 4.157627 4.108905 2.490029 4.302488 22 C 2.919095 3.720917 3.676853 3.443744 2.126764 23 H 4.005042 4.783371 4.736808 4.302488 2.490027 11 12 13 14 15 11 C 0.000000 12 H 1.067167 0.000000 13 C 1.345405 2.245471 0.000000 14 H 2.245470 2.901202 1.067166 0.000000 15 O 1.404068 2.064253 2.260922 3.321587 0.000000 16 O 2.260923 3.321589 1.404070 2.064254 2.334137 17 C 2.288996 3.259090 2.288997 3.259090 1.457928 18 H 3.000371 3.902489 3.000374 3.902496 2.083506 19 H 2.988704 3.892909 2.988703 3.892903 2.081931 20 C 3.179651 3.527253 3.475388 4.084807 3.102388 21 H 3.692384 4.074449 4.115352 4.870573 3.181730 22 C 3.475020 4.084367 3.179599 3.527447 3.610452 23 H 4.114848 4.870019 3.692228 4.074598 3.980769 16 17 18 19 20 16 O 0.000000 17 C 1.457929 0.000000 18 H 2.083509 1.097391 0.000000 19 H 2.081931 1.097458 1.867359 0.000000 20 C 3.610995 3.390109 2.922395 4.459468 0.000000 21 H 3.981546 3.386041 2.686763 4.351043 1.087758 22 C 3.102364 3.389751 2.921970 4.459143 1.462033 23 H 3.181556 3.385404 2.685957 4.350450 2.184099 21 22 23 21 H 0.000000 22 C 2.184097 0.000000 23 H 2.453480 1.087757 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980629 0.9150601 0.8690101 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 370.5436880657 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) = -0.527665398528E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=7.39D-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 -0.001621863 -0.000012617 0.000923043 2 6 -0.001620398 0.000012393 0.000922061 3 6 -0.001112216 -0.000001685 0.000540661 4 1 -0.000031712 0.000006601 0.000068908 5 1 -0.000091131 -0.000002493 -0.000016426 6 6 -0.001111370 0.000001603 0.000540181 7 1 -0.000031611 -0.000006638 0.000068872 8 1 -0.000091013 0.000002526 -0.000016485 9 1 -0.000183408 -0.000003577 0.000112340 10 1 -0.000183633 0.000003574 0.000112487 11 6 0.002036451 -0.000000887 -0.001286424 12 1 0.000202285 -0.000001476 -0.000136428 13 6 0.002036542 0.000000959 -0.001286539 14 1 0.000202284 0.000001472 -0.000136438 15 8 0.001886620 -0.000013510 -0.000978638 16 8 0.001887109 0.000013802 -0.000979174 17 6 0.000424551 0.000000242 0.000197665 18 1 -0.000099309 -0.000000052 -0.000051791 19 1 0.000032562 0.000000089 0.000162849 20 6 -0.001166377 0.000001545 0.000570512 21 1 -0.000098566 -0.000000903 0.000048873 22 6 -0.001167125 -0.000001842 0.000570954 23 1 -0.000098671 0.000000872 0.000048938 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036542 RMS 0.000707673 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 = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004356910 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.70341 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383251 -1.420886 0.541031 2 6 0 -1.384206 1.420992 0.539774 3 6 0 -2.218329 -0.772326 -0.523308 4 1 0 -1.888322 -1.140991 -1.515985 5 1 0 -3.263412 -1.133029 -0.408524 6 6 0 -2.218738 0.770931 -0.524078 7 1 0 -1.888714 1.138786 -1.517051 8 1 0 -3.264036 1.131191 -0.409876 9 1 0 -1.370110 2.509147 0.509237 10 1 0 -1.368384 -2.509057 0.511425 11 6 0 0.948388 0.672299 -1.265190 12 1 0 0.452574 1.449840 -1.802245 13 6 0 0.948651 -0.673096 -1.264699 14 1 0 0.453150 -1.451222 -1.801193 15 8 0 1.829208 1.167192 -0.290259 16 8 0 1.829661 -1.166933 -0.289401 17 6 0 2.418243 0.000481 0.355891 18 1 0 2.118848 0.000813 1.411741 19 1 0 3.496294 0.000614 0.150745 20 6 0 -0.709841 0.731707 1.472438 21 1 0 -0.124078 1.227902 2.243082 22 6 0 -0.709331 -0.730324 1.473071 23 1 0 -0.123192 -1.225445 2.244119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841879 0.000000 3 C 1.500267 2.576150 0.000000 4 H 2.136528 3.323257 1.109156 0.000000 5 H 2.125917 3.309640 1.111522 1.765618 0.000000 6 C 2.576152 1.500267 1.543258 2.179106 2.174802 7 H 3.323118 2.136515 2.179110 2.279777 2.877460 8 H 3.309784 2.125931 2.174799 2.877304 2.264221 9 H 3.930184 1.088675 3.543119 4.206373 4.206225 10 H 1.088675 3.930183 2.193015 2.500466 2.516126 11 C 3.616684 3.042931 3.558852 3.376069 4.661797 12 H 4.135488 2.976515 3.702354 3.503447 4.735211 13 C 3.042634 3.617119 3.254116 2.886258 4.322737 14 H 2.976458 4.135894 3.038205 2.379092 3.981659 15 O 4.208216 3.328573 4.494285 4.544243 5.589257 16 O 3.328200 4.208780 4.073899 3.915173 5.094579 17 C 4.062748 4.063284 4.782052 4.832534 5.843833 18 H 3.878668 3.879255 4.811783 5.092416 5.793763 19 H 5.097347 5.097852 5.805919 5.751116 6.876886 20 C 2.440217 1.341546 2.919016 3.718399 3.679129 21 H 3.390955 2.127549 4.004961 4.780669 4.739244 22 C 1.341546 2.440217 2.502873 3.239310 3.197797 23 H 2.127548 3.390956 3.500510 4.154661 4.111696 6 7 8 9 10 6 C 0.000000 7 H 1.109157 0.000000 8 H 1.111520 1.765618 0.000000 9 H 2.193012 2.500537 2.516046 0.000000 10 H 3.543119 4.206212 4.206388 5.018205 0.000000 11 C 3.254176 2.886207 4.322807 3.449353 4.317965 12 H 3.038180 2.379016 3.981635 3.128459 4.933743 13 C 3.558945 3.375980 4.661857 4.318585 3.448771 14 H 3.702428 3.503313 4.735197 4.934257 3.128131 15 O 4.074010 3.915197 5.094776 3.560291 4.937823 16 O 4.494433 4.544202 5.589422 4.938616 3.559510 17 C 4.782210 4.832549 5.844074 4.546267 4.545384 18 H 4.811977 5.092480 5.794090 4.390795 4.389852 19 H 5.806062 5.751112 6.877104 5.486633 5.485766 20 C 2.502875 3.239213 3.197907 2.126736 3.443803 21 H 3.500513 4.154574 4.111798 2.490062 4.302534 22 C 2.919020 3.718245 3.679300 3.443803 2.126737 23 H 4.004965 4.780488 4.739444 4.302535 2.490059 11 12 13 14 15 11 C 0.000000 12 H 1.067159 0.000000 13 C 1.345395 2.245419 0.000000 14 H 2.245418 2.901062 1.067159 0.000000 15 O 1.404013 2.064246 2.260879 3.321528 0.000000 16 O 2.260880 3.321530 1.404015 2.064248 2.334125 17 C 2.289043 3.259148 2.289043 3.259148 1.457973 18 H 2.997804 3.899468 2.997807 3.899474 2.083539 19 H 2.991297 3.895979 2.991296 3.895975 2.081961 20 C 3.201229 3.548306 3.495138 4.102973 3.121461 21 H 3.710371 4.092243 4.131473 4.885392 3.199504 22 C 3.494776 4.102540 3.201182 3.548502 3.626855 23 H 4.130977 4.884846 3.710222 4.092396 3.994953 16 17 18 19 20 16 O 0.000000 17 C 1.457973 0.000000 18 H 2.083541 1.097477 0.000000 19 H 2.081961 1.097396 1.867476 0.000000 20 C 3.627394 3.400923 2.922220 4.469110 0.000000 21 H 3.995723 3.395798 2.688417 4.357889 1.087759 22 C 3.121445 3.400571 2.921800 4.468791 1.462031 23 H 3.199341 3.395172 2.687621 4.357306 2.184054 21 22 23 21 H 0.000000 22 C 2.184052 0.000000 23 H 2.453347 1.087759 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941522 0.9070029 0.8626323 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 370.0118156449 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) = -0.531880435987E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-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=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.94D-08 Max=7.18D-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 -0.001419543 -0.000008427 0.000791065 2 6 -0.001418263 0.000008225 0.000790221 3 6 -0.001019625 -0.000001103 0.000493350 4 1 -0.000037453 0.000005095 0.000059693 5 1 -0.000083768 -0.000002060 -0.000006518 6 6 -0.001018847 0.000001030 0.000492899 7 1 -0.000037354 -0.000005138 0.000059659 8 1 -0.000083661 0.000002099 -0.000006580 9 1 -0.000153755 -0.000002478 0.000091942 10 1 -0.000153952 0.000002474 0.000092068 11 6 0.001825308 -0.000000750 -0.001134294 12 1 0.000181165 -0.000001461 -0.000120234 13 6 0.001825378 0.000000831 -0.001134386 14 1 0.000181164 0.000001461 -0.000120243 15 8 0.001733593 -0.000013731 -0.000892590 16 8 0.001733958 0.000013999 -0.000892999 17 6 0.000407670 0.000000210 0.000150985 18 1 -0.000084820 -0.000000045 -0.000052944 19 1 0.000026775 0.000000075 0.000143463 20 6 -0.001106210 0.000000190 0.000549113 21 1 -0.000095414 -0.000000843 0.000048395 22 6 -0.001106844 -0.000000468 0.000549487 23 1 -0.000095501 0.000000815 0.000048447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825378 RMS 0.000638874 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004679018 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.96126 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393535 -1.420921 0.546717 2 6 0 -1.394480 1.421025 0.545454 3 6 0 -2.225852 -0.772313 -0.519655 4 1 0 -1.891753 -1.140652 -1.511166 5 1 0 -3.271184 -1.133298 -0.408745 6 6 0 -2.226255 0.770918 -0.520428 7 1 0 -1.892136 1.138443 -1.512236 8 1 0 -3.271799 1.131463 -0.410103 9 1 0 -1.383124 2.509277 0.516909 10 1 0 -1.381414 -2.509189 0.519108 11 6 0 0.961734 0.672296 -1.273478 12 1 0 0.468142 1.449769 -1.812666 13 6 0 0.961997 -0.673092 -1.272988 14 1 0 0.468718 -1.451151 -1.811615 15 8 0 1.838792 1.167183 -0.295230 16 8 0 1.839247 -1.166924 -0.294375 17 6 0 2.421337 0.000482 0.356887 18 1 0 2.111036 0.000810 1.409674 19 1 0 3.501350 0.000621 0.162699 20 6 0 -0.718142 0.731702 1.476578 21 1 0 -0.132692 1.227830 2.247504 22 6 0 -0.717636 -0.730321 1.477214 23 1 0 -0.131813 -1.225376 2.248546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841946 0.000000 3 C 1.500198 2.576116 0.000000 4 H 2.135803 3.322523 1.109229 0.000000 5 H 2.126312 3.310148 1.111454 1.765847 0.000000 6 C 2.576117 1.500198 1.543232 2.178888 2.174946 7 H 3.322384 2.135791 2.178892 2.279095 2.877546 8 H 3.310294 2.126326 2.174942 2.877391 2.264762 9 H 3.930325 1.088686 3.543091 4.206398 4.205944 10 H 1.088686 3.930325 2.192907 2.501070 2.514999 11 C 3.638950 3.069341 3.579923 3.389050 4.682470 12 H 4.156127 3.005148 3.723860 3.517143 4.756658 13 C 3.069056 3.639374 3.277154 2.901591 4.344943 14 H 3.005101 4.156522 3.064423 2.399688 4.006987 15 O 4.225529 3.350408 4.509251 4.552095 5.605083 16 O 3.350049 4.226083 4.090415 3.924491 5.111821 17 C 4.075496 4.076022 4.791858 4.836792 5.854609 18 H 3.879179 3.879758 4.809223 5.084935 5.793198 19 H 5.111570 5.112064 5.819268 5.761067 6.890540 20 C 2.440201 1.341488 2.918939 3.716139 3.681127 21 H 3.390912 2.127536 4.004880 4.778243 4.741384 22 C 1.341488 2.440202 2.502792 3.236872 3.199975 23 H 2.127534 3.390913 3.500458 4.152108 4.114040 6 7 8 9 10 6 C 0.000000 7 H 1.109231 0.000000 8 H 1.111452 1.765847 0.000000 9 H 2.192905 2.501142 2.514919 0.000000 10 H 3.543091 4.206235 4.206107 5.018468 0.000000 11 C 3.277207 2.901529 4.345003 3.475391 4.338842 12 H 3.064392 2.399603 4.006952 3.158586 4.952916 13 C 3.580009 3.388949 4.682523 4.339447 3.474829 14 H 3.723927 3.516995 4.756638 4.953417 3.158275 15 O 4.090520 3.924507 5.112007 3.583508 4.954654 16 O 4.509394 4.552045 5.605244 4.955432 3.582749 17 C 4.792010 4.836799 5.854843 4.559998 4.559132 18 H 4.809413 5.084992 5.793520 4.393016 4.392085 19 H 5.819406 5.761053 6.890751 5.502445 5.501596 20 C 2.502794 3.236774 3.200084 2.126720 3.443844 21 H 3.500461 4.152021 4.114141 2.490110 4.302555 22 C 2.918942 3.715984 3.681298 3.443844 2.126720 23 H 4.004884 4.778060 4.741584 4.302555 2.490108 11 12 13 14 15 11 C 0.000000 12 H 1.067155 0.000000 13 C 1.345388 2.245370 0.000000 14 H 2.245369 2.900920 1.067154 0.000000 15 O 1.403964 2.064254 2.260839 3.321475 0.000000 16 O 2.260840 3.321478 1.403966 2.064256 2.334107 17 C 2.289075 3.259196 2.289076 3.259196 1.458015 18 H 2.995178 3.896415 2.995181 3.896421 2.083565 19 H 2.993894 3.899031 2.993894 3.899027 2.081986 20 C 3.223091 3.569596 3.515171 4.121371 3.141156 21 H 3.728767 4.110382 4.147977 4.900519 3.218062 22 C 3.514814 4.120943 3.223050 3.569793 3.643817 23 H 4.147488 4.899978 3.728624 4.110538 4.009791 16 17 18 19 20 16 O 0.000000 17 C 1.458015 0.000000 18 H 2.083567 1.097564 0.000000 19 H 2.081986 1.097332 1.867597 0.000000 20 C 3.644350 3.412435 2.922828 4.479382 0.000000 21 H 4.010553 3.406446 2.691069 4.365628 1.087760 22 C 3.141145 3.412089 2.922413 4.479070 1.462024 23 H 3.217909 3.405830 2.690281 4.365054 2.184004 21 22 23 21 H 0.000000 22 C 2.184002 0.000000 23 H 2.453207 1.087760 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7903480 0.8989656 0.8562230 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 369.4798336407 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) = -0.535672398423E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.55D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.78D-08 Max=7.08D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001247057 -0.000005738 0.000681736 2 6 -0.001245937 0.000005556 0.000681009 3 6 -0.000929762 -0.000000718 0.000447112 4 1 -0.000040228 0.000003933 0.000051824 5 1 -0.000076571 -0.000001687 0.000000063 6 6 -0.000929044 0.000000652 0.000446685 7 1 -0.000040131 -0.000003980 0.000051793 8 1 -0.000076472 0.000001729 -0.000000002 9 1 -0.000129857 -0.000001653 0.000075811 10 1 -0.000130025 0.000001648 0.000075919 11 6 0.001635773 -0.000000622 -0.001001380 12 1 0.000162190 -0.000001425 -0.000105984 13 6 0.001635828 0.000000713 -0.001001450 14 1 0.000162189 0.000001426 -0.000105991 15 8 0.001582097 -0.000013703 -0.000806991 16 8 0.001582356 0.000013950 -0.000807298 17 6 0.000393015 0.000000182 0.000107973 18 1 -0.000070583 -0.000000039 -0.000052723 19 1 0.000022359 0.000000063 0.000124447 20 6 -0.001038767 -0.000000608 0.000521633 21 1 -0.000091000 -0.000000783 0.000046914 22 6 -0.001039301 0.000000349 0.000521945 23 1 -0.000091070 0.000000757 0.000046955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635828 RMS 0.000575917 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 = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004983986 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 7.21913 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403602 -1.420942 0.552189 2 6 0 -1.404538 1.421045 0.550921 3 6 0 -2.233468 -0.772302 -0.515985 4 1 0 -1.895757 -1.140353 -1.506452 5 1 0 -3.279007 -1.133535 -0.408465 6 6 0 -2.233865 0.770906 -0.516761 7 1 0 -1.896130 1.138139 -1.507526 8 1 0 -3.279612 1.131705 -0.409830 9 1 0 -1.395406 2.509371 0.523989 10 1 0 -1.393712 -2.509284 0.526198 11 6 0 0.975035 0.672294 -1.281624 12 1 0 0.483643 1.449698 -1.822913 13 6 0 0.975299 -0.673090 -1.281134 14 1 0 0.484218 -1.451080 -1.821862 15 8 0 1.848490 1.167172 -0.300217 16 8 0 1.848946 -1.166911 -0.299363 17 6 0 2.424661 0.000484 0.357646 18 1 0 2.103764 0.000807 1.407340 19 1 0 3.506475 0.000628 0.174140 20 6 0 -0.726779 0.731697 1.480920 21 1 0 -0.141775 1.227755 2.252230 22 6 0 -0.726277 -0.730318 1.481558 23 1 0 -0.140903 -1.225304 2.253276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841988 0.000000 3 C 1.500136 2.576079 0.000000 4 H 2.135170 3.321873 1.109295 0.000000 5 H 2.126641 3.310579 1.111396 1.766070 0.000000 6 C 2.576080 1.500136 1.543208 2.178696 2.175074 7 H 3.321732 2.135158 2.178700 2.278492 2.877636 8 H 3.310726 2.126655 2.175070 2.877479 2.265241 9 H 3.930423 1.088697 3.543059 4.206367 4.205733 10 H 1.088697 3.930422 2.192816 2.501537 2.514083 11 C 3.660933 3.095354 3.601049 3.402600 4.703222 12 H 4.176527 3.033337 3.745402 3.531297 4.778210 13 C 3.095082 3.661346 3.300225 2.917545 4.367228 14 H 3.033298 4.176913 3.090611 2.420809 4.032417 15 O 4.242763 3.372103 4.524433 4.560599 5.621049 16 O 3.371756 4.243307 4.107157 3.934535 5.129221 17 C 4.088264 4.088779 4.801937 4.841734 5.865556 18 H 3.879984 3.880556 4.807126 5.078248 5.792936 19 H 5.125684 5.126168 5.832721 5.771511 6.904239 20 C 2.440182 1.341439 2.918862 3.714226 3.682762 21 H 3.390862 2.127530 4.004800 4.776200 4.743123 22 C 1.341439 2.440182 2.502712 3.234814 3.201750 23 H 2.127529 3.390863 3.500406 4.149974 4.115942 6 7 8 9 10 6 C 0.000000 7 H 1.109297 0.000000 8 H 1.111394 1.766069 0.000000 9 H 2.192814 2.501610 2.514003 0.000000 10 H 3.543059 4.206204 4.205897 5.018656 0.000000 11 C 3.300270 2.917470 4.367277 3.500583 4.359086 12 H 3.090573 2.420714 4.032370 3.187739 4.971552 13 C 3.601129 3.402486 4.703268 4.359675 3.500040 14 H 3.745462 3.531136 4.778183 4.972039 3.187445 15 O 4.107254 3.934541 5.129396 3.606060 4.971033 16 O 4.524571 4.560537 5.621205 4.971798 3.605322 17 C 4.802083 4.841731 5.865783 4.573302 4.572453 18 H 4.807312 5.078299 5.793253 4.395155 4.394236 19 H 5.832853 5.771488 6.904443 5.517665 5.516832 20 C 2.502714 3.234716 3.201859 2.126712 3.443872 21 H 3.500409 4.149886 4.116043 2.490170 4.302557 22 C 2.918865 3.714069 3.682934 3.443872 2.126712 23 H 4.004803 4.776014 4.743324 4.302558 2.490168 11 12 13 14 15 11 C 0.000000 12 H 1.067154 0.000000 13 C 1.345384 2.245324 0.000000 14 H 2.245323 2.900778 1.067153 0.000000 15 O 1.403919 2.064275 2.260802 3.321428 0.000000 16 O 2.260803 3.321430 1.403920 2.064276 2.334084 17 C 2.289094 3.259235 2.289095 3.259235 1.458053 18 H 2.992566 3.893406 2.992568 3.893411 2.083584 19 H 2.996426 3.901991 2.996426 3.901989 2.082008 20 C 3.245204 3.591094 3.535455 4.139976 3.161344 21 H 3.747523 4.128825 4.164821 4.915918 3.237253 22 C 3.535104 4.139553 3.245167 3.591293 3.661231 23 H 4.164338 4.915384 3.747386 4.128983 4.025164 16 17 18 19 20 16 O 0.000000 17 C 1.458054 0.000000 18 H 2.083587 1.097648 0.000000 19 H 2.082008 1.097267 1.867720 0.000000 20 C 3.661758 3.424615 2.924309 4.490275 0.000000 21 H 4.025919 3.417929 2.694752 4.374246 1.087760 22 C 3.161339 3.424275 2.923899 4.489968 1.462015 23 H 3.237108 3.417321 2.693972 4.373680 2.183950 21 22 23 21 H 0.000000 22 C 2.183948 0.000000 23 H 2.453060 1.087760 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7866456 0.8909599 0.8497931 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 368.9482663057 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= -0.000429 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) = -0.539080431208E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.63D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-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 -0.001099529 -0.000004006 0.000591024 2 6 -0.001098560 0.000003839 0.000590406 3 6 -0.000843424 -0.000000495 0.000402612 4 1 -0.000040754 0.000003053 0.000045136 5 1 -0.000069582 -0.000001370 0.000004081 6 6 -0.000842752 0.000000433 0.000402205 7 1 -0.000040656 -0.000003103 0.000045108 8 1 -0.000069491 0.000001414 0.000004012 9 1 -0.000110643 -0.000001085 0.000063146 10 1 -0.000110787 0.000001080 0.000063236 11 6 0.001465137 -0.000000502 -0.000884718 12 1 0.000145157 -0.000001376 -0.000093434 13 6 0.001465168 0.000000599 -0.000884768 14 1 0.000145155 0.000001379 -0.000093440 15 8 0.001434505 -0.000013360 -0.000723902 16 8 0.001434676 0.000013588 -0.000724121 17 6 0.000379329 0.000000157 0.000069554 18 1 -0.000057097 -0.000000034 -0.000051295 19 1 0.000019144 0.000000053 0.000106326 20 6 -0.000966574 -0.000001005 0.000489604 21 1 -0.000085673 -0.000000722 0.000044667 22 6 -0.000967020 0.000000766 0.000489863 23 1 -0.000085729 0.000000698 0.000044699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465168 RMS 0.000518165 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 = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005237527 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.47699 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413508 -1.420955 0.557493 2 6 0 -1.414435 1.421057 0.556219 3 6 0 -2.241150 -0.772292 -0.512313 4 1 0 -1.900198 -1.140088 -1.501833 5 1 0 -3.286865 -1.133747 -0.407817 6 6 0 -2.241540 0.770895 -0.513093 7 1 0 -1.900559 1.137868 -1.502910 8 1 0 -3.287461 1.131922 -0.409190 9 1 0 -1.407120 2.509438 0.530602 10 1 0 -1.405442 -2.509354 0.532821 11 6 0 0.988303 0.672294 -1.289647 12 1 0 0.499090 1.449628 -1.833007 13 6 0 0.988568 -0.673089 -1.289158 14 1 0 0.499665 -1.451009 -1.831957 15 8 0 1.858257 1.167159 -0.305187 16 8 0 1.858714 -1.166896 -0.304335 17 6 0 2.428238 0.000485 0.358151 18 1 0 2.097153 0.000805 1.404761 19 1 0 3.511686 0.000634 0.184948 20 6 0 -0.735699 0.731690 1.485432 21 1 0 -0.151251 1.227678 2.257207 22 6 0 -0.735201 -0.730314 1.486072 23 1 0 -0.150384 -1.225229 2.258256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842012 0.000000 3 C 1.500080 2.576043 0.000000 4 H 2.134614 3.321295 1.109356 0.000000 5 H 2.126918 3.310948 1.111346 1.766283 0.000000 6 C 2.576044 1.500080 1.543187 2.178526 2.175189 7 H 3.321153 2.134601 2.178530 2.277956 2.877726 8 H 3.311096 2.126932 2.175185 2.877567 2.265669 9 H 3.930491 1.088707 3.543025 4.206300 4.205575 10 H 1.088708 3.930490 2.192737 2.501897 2.513334 11 C 3.682705 3.121061 3.622215 3.416605 4.724031 12 H 4.196757 3.061175 3.766971 3.545827 4.799838 13 C 3.120800 3.683108 3.323312 2.933988 4.389566 14 H 3.061144 4.197133 3.116758 2.442335 4.057911 15 O 4.259929 3.393670 4.539769 4.569610 5.637107 16 O 3.393336 4.260464 4.124057 3.945141 5.146726 17 C 4.101127 4.101633 4.812284 4.847248 5.876699 18 H 3.881238 3.881803 4.805593 5.072351 5.793125 19 H 5.139770 5.140244 5.846255 5.782298 6.917982 20 C 2.440160 1.341397 2.918789 3.712595 3.684114 21 H 3.390808 2.127532 4.004722 4.774465 4.744550 22 C 1.341397 2.440160 2.502636 3.233065 3.203211 23 H 2.127531 3.390809 3.500358 4.148176 4.117502 6 7 8 9 10 6 C 0.000000 7 H 1.109358 0.000000 8 H 1.111344 1.766283 0.000000 9 H 2.192735 2.501970 2.513253 0.000000 10 H 3.543025 4.206134 4.205742 5.018793 0.000000 11 C 3.323349 2.933900 4.389604 3.525119 4.378845 12 H 3.116714 2.442228 4.057851 3.216129 4.989781 13 C 3.622287 3.416476 4.724069 4.379421 3.524593 14 H 3.767024 3.545650 4.799804 4.990257 3.215851 15 O 4.124147 3.945136 5.146889 3.628077 4.987056 16 O 4.539901 4.569536 5.637257 4.987808 3.627359 17 C 4.812425 4.847234 5.876919 4.586345 4.585510 18 H 4.805774 5.072393 5.793437 4.397423 4.396516 19 H 5.846381 5.782263 6.918179 5.532471 5.531654 20 C 2.502638 3.232966 3.203321 2.126710 3.443892 21 H 3.500361 4.148087 4.117603 2.490238 4.302547 22 C 2.918792 3.712436 3.684287 3.443892 2.126710 23 H 4.004725 4.774276 4.744753 4.302548 2.490236 11 12 13 14 15 11 C 0.000000 12 H 1.067154 0.000000 13 C 1.345382 2.245281 0.000000 14 H 2.245280 2.900638 1.067154 0.000000 15 O 1.403878 2.064306 2.260767 3.321386 0.000000 16 O 2.260768 3.321388 1.403880 2.064307 2.334055 17 C 2.289100 3.259264 2.289101 3.259265 1.458089 18 H 2.990031 3.890506 2.990033 3.890511 2.083597 19 H 2.998836 3.904800 2.998836 3.904798 2.082028 20 C 3.267534 3.612780 3.555960 4.158771 3.181911 21 H 3.766592 4.147537 4.181962 4.931564 3.256939 22 C 3.555615 4.158354 3.267500 3.612979 3.679000 23 H 4.181486 4.931036 3.766460 4.147697 4.040966 16 17 18 19 20 16 O 0.000000 17 C 1.458089 0.000000 18 H 2.083600 1.097730 0.000000 19 H 2.082028 1.097204 1.867845 0.000000 20 C 3.679521 3.437430 2.926731 4.501775 0.000000 21 H 4.041712 3.430187 2.699482 4.383720 1.087760 22 C 3.181911 3.437095 2.926325 4.501473 1.462004 23 H 3.256801 3.429588 2.698710 4.383161 2.183892 21 22 23 21 H 0.000000 22 C 2.183891 0.000000 23 H 2.452908 1.087759 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830406 0.8829943 0.8433510 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 368.4175178275 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) = -0.542138792133E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.49D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000972473 -0.000002882 0.000515247 2 6 -0.000971641 0.000002728 0.000514720 3 6 -0.000761318 -0.000000392 0.000360413 4 1 -0.000039685 0.000002396 0.000039449 5 1 -0.000062868 -0.000001102 0.000006234 6 6 -0.000760684 0.000000333 0.000360025 7 1 -0.000039585 -0.000002448 0.000039425 8 1 -0.000062782 0.000001146 0.000006159 9 1 -0.000095127 -0.000000722 0.000053196 10 1 -0.000095249 0.000000717 0.000053271 11 6 0.001311045 -0.000000388 -0.000781820 12 1 0.000129854 -0.000001324 -0.000082356 13 6 0.001311061 0.000000487 -0.000781854 14 1 0.000129850 0.000001328 -0.000082360 15 8 0.001292816 -0.000012715 -0.000644906 16 8 0.001292915 0.000012926 -0.000645059 17 6 0.000365526 0.000000136 0.000036378 18 1 -0.000044749 -0.000000028 -0.000048893 19 1 0.000016896 0.000000043 0.000089521 20 6 -0.000891944 -0.000001144 0.000454604 21 1 -0.000079751 -0.000000660 0.000041885 22 6 -0.000892311 0.000000926 0.000454813 23 1 -0.000079795 0.000000639 0.000041909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311061 RMS 0.000465133 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005423387 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.73486 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423300 -1.420962 0.562668 2 6 0 -1.424219 1.421062 0.561389 3 6 0 -2.248875 -0.772283 -0.508653 4 1 0 -1.904960 -1.139851 -1.497294 5 1 0 -3.294747 -1.133936 -0.406912 6 6 0 -2.249259 0.770886 -0.509437 7 1 0 -1.905308 1.137625 -1.498375 8 1 0 -3.295333 1.132117 -0.408295 9 1 0 -1.418413 2.509488 0.536860 10 1 0 -1.416748 -2.509405 0.539088 11 6 0 1.001548 0.672294 -1.297565 12 1 0 0.514499 1.449559 -1.842971 13 6 0 1.001812 -0.673088 -1.297076 14 1 0 0.515074 -1.450940 -1.841921 15 8 0 1.868058 1.167144 -0.310118 16 8 0 1.868515 -1.166879 -0.309266 17 6 0 2.432085 0.000487 0.358392 18 1 0 2.091291 0.000803 1.401963 19 1 0 3.517000 0.000639 0.195037 20 6 0 -0.744857 0.731683 1.490084 21 1 0 -0.161049 1.227599 2.262389 22 6 0 -0.744363 -0.730309 1.490726 23 1 0 -0.160188 -1.225153 2.263441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842025 0.000000 3 C 1.500030 2.576007 0.000000 4 H 2.134119 3.320778 1.109412 0.000000 5 H 2.127154 3.311269 1.111302 1.766486 0.000000 6 C 2.576008 1.500030 1.543169 2.178375 2.175294 7 H 3.320632 2.134107 2.178379 2.277476 2.877815 8 H 3.311419 2.127168 2.175290 2.877655 2.266054 9 H 3.930538 1.088718 3.542991 4.206208 4.205458 10 H 1.088718 3.930538 2.192667 2.502175 2.512710 11 C 3.704332 3.146539 3.643410 3.430969 4.744879 12 H 4.216878 3.088752 3.788565 3.560663 4.821521 13 C 3.146289 3.704725 3.346404 2.950810 4.411937 14 H 3.088728 4.217245 3.142864 2.464165 4.083439 15 O 4.277041 3.415126 4.555209 4.579004 5.653219 16 O 3.414802 4.277567 4.141058 3.956167 5.164290 17 C 4.114151 4.114647 4.822896 4.853236 5.888056 18 H 3.883063 3.883621 4.804701 5.067229 5.793882 19 H 5.153898 5.154362 5.859855 5.793302 6.931774 20 C 2.440137 1.341361 2.918721 3.711187 3.685250 21 H 3.390752 2.127540 4.004650 4.772972 4.745743 22 C 1.341361 2.440137 2.502566 3.231559 3.204436 23 H 2.127538 3.390753 3.500316 4.146641 4.118806 6 7 8 9 10 6 C 0.000000 7 H 1.109413 0.000000 8 H 1.111300 1.766486 0.000000 9 H 2.192666 2.502251 2.512628 0.000000 10 H 3.542991 4.206040 4.205627 5.018894 0.000000 11 C 3.346433 2.950706 4.411963 3.549170 4.398257 12 H 3.142813 2.464045 4.083367 3.243947 5.007726 13 C 3.643474 3.430824 4.744908 4.398818 3.548661 14 H 3.788609 3.560469 4.821480 5.008189 3.243684 15 O 4.141141 3.956149 5.164443 3.649678 5.002810 16 O 4.555334 4.578915 5.653364 5.003549 3.648977 17 C 4.823031 4.853210 5.888269 4.599268 4.598448 18 H 4.804878 5.067261 5.794189 4.399991 4.399095 19 H 5.859975 5.793255 6.931964 5.547022 5.546221 20 C 2.502568 3.231458 3.204546 2.126711 3.443906 21 H 3.500318 4.146551 4.118908 2.490312 4.302528 22 C 2.918724 3.711024 3.685426 3.443906 2.126712 23 H 4.004652 4.772779 4.745949 4.302528 2.490310 11 12 13 14 15 11 C 0.000000 12 H 1.067158 0.000000 13 C 1.345383 2.245241 0.000000 14 H 2.245240 2.900500 1.067157 0.000000 15 O 1.403840 2.064345 2.260735 3.321348 0.000000 16 O 2.260736 3.321349 1.403842 2.064346 2.334023 17 C 2.289095 3.259286 2.289096 3.259287 1.458122 18 H 2.987624 3.887771 2.987626 3.887776 2.083604 19 H 3.001080 3.907410 3.001080 3.907409 2.082048 20 C 3.290052 3.634636 3.576660 4.177742 3.202761 21 H 3.785931 4.166487 4.199363 4.947431 3.276999 22 C 3.576320 4.177331 3.290022 3.634835 3.697040 23 H 4.198892 4.946909 3.785802 4.166648 4.057101 16 17 18 19 20 16 O 0.000000 17 C 1.458123 0.000000 18 H 2.083607 1.097807 0.000000 19 H 2.082048 1.097144 1.867971 0.000000 20 C 3.697556 3.450845 2.930134 4.513867 0.000000 21 H 4.057841 3.443160 2.705254 4.394021 1.087759 22 C 3.202764 3.450516 2.929732 4.513569 1.461992 23 H 3.276866 3.442569 2.704490 4.393469 2.183833 21 22 23 21 H 0.000000 22 C 2.183831 0.000000 23 H 2.452752 1.087758 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7795293 0.8750758 0.8369041 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 367.8879130132 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) = -0.544877987497E-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 -0.000861959 -0.000002137 0.000451207 2 6 -0.000861249 0.000001997 0.000450766 3 6 -0.000684018 -0.000000364 0.000320955 4 1 -0.000037581 0.000001908 0.000034589 5 1 -0.000056489 -0.000000878 0.000007115 6 6 -0.000683413 0.000000309 0.000320575 7 1 -0.000037477 -0.000001961 0.000034568 8 1 -0.000056407 0.000000923 0.000007036 9 1 -0.000082452 -0.000000503 0.000045307 10 1 -0.000082555 0.000000496 0.000045369 11 6 0.001171511 -0.000000277 -0.000690626 12 1 0.000116071 -0.000001273 -0.000072539 13 6 0.001171511 0.000000378 -0.000690645 14 1 0.000116066 0.000001278 -0.000072541 15 8 0.001158601 -0.000011833 -0.000571127 16 8 0.001158638 0.000012027 -0.000571229 17 6 0.000350757 0.000000119 0.000008778 18 1 -0.000033808 -0.000000023 -0.000045777 19 1 0.000015356 0.000000034 0.000074338 20 6 -0.000816876 -0.000001127 0.000418075 21 1 -0.000073513 -0.000000598 0.000038776 22 6 -0.000817170 0.000000927 0.000418239 23 1 -0.000073545 0.000000578 0.000038792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171511 RMS 0.000416441 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 = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005539153 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.99273 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433018 -1.420965 0.567750 2 6 0 -1.433929 1.421063 0.566466 3 6 0 -2.256628 -0.772275 -0.505014 4 1 0 -1.909949 -1.139638 -1.492824 5 1 0 -3.302643 -1.134108 -0.405841 6 6 0 -2.257005 0.770877 -0.505802 7 1 0 -1.910282 1.137404 -1.493909 8 1 0 -3.303218 1.132296 -0.407236 9 1 0 -1.429402 2.509525 0.542856 10 1 0 -1.427751 -2.509444 0.545092 11 6 0 1.014777 0.672296 -1.305393 12 1 0 0.529886 1.449493 -1.852824 13 6 0 1.015041 -0.673089 -1.304905 14 1 0 0.530459 -1.450873 -1.851774 15 8 0 1.877864 1.167128 -0.314993 16 8 0 1.878322 -1.166862 -0.314142 17 6 0 2.436208 0.000488 0.358369 18 1 0 2.086231 0.000801 1.398973 19 1 0 3.522432 0.000644 0.204355 20 6 0 -0.754212 0.731676 1.494848 21 1 0 -0.171112 1.227518 2.267734 22 6 0 -0.753720 -0.730304 1.495493 23 1 0 -0.170255 -1.225075 2.268787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842029 0.000000 3 C 1.499985 2.575973 0.000000 4 H 2.133676 3.320311 1.109464 0.000000 5 H 2.127361 3.311552 1.111263 1.766680 0.000000 6 C 2.575974 1.499985 1.543152 2.178240 2.175389 7 H 3.320162 2.133664 2.178244 2.277043 2.877904 8 H 3.311705 2.127375 2.175385 2.877739 2.266404 9 H 3.930571 1.088727 3.542958 4.206104 4.205368 10 H 1.088728 3.930571 2.192605 2.502396 2.512179 11 C 3.725870 3.171856 3.664626 3.445615 4.765753 12 H 4.236944 3.116142 3.810185 3.575751 4.843246 13 C 3.171616 3.726252 3.369493 2.967921 4.434326 14 H 3.116125 4.237302 3.168930 2.486223 4.108982 15 O 4.294112 3.436484 4.570713 4.588680 5.669355 16 O 3.436171 4.294628 4.158118 3.967497 5.181879 17 C 4.127382 4.127869 4.833767 4.859618 5.899639 18 H 3.885545 3.886096 4.804502 5.062860 5.795286 19 H 5.168124 5.168581 5.873512 5.804432 6.945621 20 C 2.440113 1.341329 2.918660 3.709951 3.686227 21 H 3.390695 2.127552 4.004582 4.771664 4.746764 22 C 1.341330 2.440114 2.502503 3.230241 3.205485 23 H 2.127551 3.390696 3.500280 4.145306 4.119924 6 7 8 9 10 6 C 0.000000 7 H 1.109466 0.000000 8 H 1.111261 1.766679 0.000000 9 H 2.192603 2.502474 2.512095 0.000000 10 H 3.542958 4.205932 4.205541 5.018970 0.000000 11 C 3.369514 2.967800 4.434340 3.572877 4.417432 12 H 3.168872 2.486089 4.108896 3.271355 5.025488 13 C 3.664682 3.445450 4.765773 4.417981 3.572383 14 H 3.810220 3.575537 4.843195 5.025939 3.271105 15 O 4.158193 3.967465 5.182020 3.670960 5.018368 16 O 4.570831 4.588574 5.669493 5.019094 3.670276 17 C 4.833895 4.859577 5.899844 4.612185 4.611378 18 H 4.804674 5.062880 5.795588 4.402989 4.402104 19 H 5.873625 5.804369 6.945803 5.561450 5.560662 20 C 2.502505 3.230137 3.205598 2.126716 3.443916 21 H 3.500282 4.145213 4.120027 2.490390 4.302502 22 C 2.918663 3.709783 3.686407 3.443916 2.126716 23 H 4.004585 4.771466 4.746974 4.302503 2.490388 11 12 13 14 15 11 C 0.000000 12 H 1.067163 0.000000 13 C 1.345384 2.245205 0.000000 14 H 2.245204 2.900366 1.067162 0.000000 15 O 1.403806 2.064389 2.260704 3.321314 0.000000 16 O 2.260705 3.321315 1.403808 2.064391 2.333990 17 C 2.289082 3.259303 2.289082 3.259303 1.458154 18 H 2.985384 3.885242 2.985386 3.885246 2.083606 19 H 3.003130 3.909793 3.003130 3.909792 2.082068 20 C 3.312733 3.656649 3.597532 4.196878 3.223812 21 H 3.805502 4.185651 4.216991 4.963500 3.297336 22 C 3.597198 4.196473 3.312705 3.656847 3.715284 23 H 4.216525 4.962982 3.805376 4.185811 4.073492 16 17 18 19 20 16 O 0.000000 17 C 1.458154 0.000000 18 H 2.083608 1.097880 0.000000 19 H 2.082068 1.097088 1.868096 0.000000 20 C 3.715794 3.464823 2.934534 4.526528 0.000000 21 H 4.074226 3.456790 2.712044 4.405113 1.087757 22 C 3.223818 3.464499 2.934136 4.526234 1.461980 23 H 3.297207 3.456205 2.711287 4.404566 2.183772 21 22 23 21 H 0.000000 22 C 2.183771 0.000000 23 H 2.452593 1.087757 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7761081 0.8672099 0.8304585 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 367.3597333497 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) = -0.547325586475E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-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= 42 RMS=7.23D-08 Max=6.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000764723 -0.000001635 0.000396288 2 6 -0.000764124 0.000001505 0.000395922 3 6 -0.000611918 -0.000000383 0.000284517 4 1 -0.000034891 0.000001543 0.000030402 5 1 -0.000050494 -0.000000690 0.000007206 6 6 -0.000611331 0.000000331 0.000284142 7 1 -0.000034783 -0.000001598 0.000030385 8 1 -0.000050413 0.000000735 0.000007118 9 1 -0.000071914 -0.000000376 0.000038941 10 1 -0.000071998 0.000000370 0.000038991 11 6 0.001044860 -0.000000175 -0.000609452 12 1 0.000103623 -0.000001228 -0.000063803 13 6 0.001044843 0.000000277 -0.000609458 14 1 0.000103616 0.000001234 -0.000063804 15 8 0.001032980 -0.000010799 -0.000503247 16 8 0.001032970 0.000010980 -0.000503304 17 6 0.000334448 0.000000101 -0.000013212 18 1 -0.000024421 -0.000000018 -0.000042216 19 1 0.000014269 0.000000028 0.000060957 20 6 -0.000742994 -0.000001030 0.000381240 21 1 -0.000067183 -0.000000535 0.000035510 22 6 -0.000743220 0.000000848 0.000381360 23 1 -0.000067204 0.000000516 0.000035519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044860 RMS 0.000371778 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005595101 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.25061 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442692 -1.420965 0.572762 2 6 0 -1.443595 1.421062 0.571474 3 6 0 -2.264398 -0.772268 -0.501401 4 1 0 -1.915098 -1.139445 -1.488412 5 1 0 -3.310546 -1.134265 -0.404669 6 6 0 -2.264767 0.770870 -0.502194 7 1 0 -1.915412 1.137203 -1.489501 8 1 0 -3.311110 1.132461 -0.406079 9 1 0 -1.440181 2.509554 0.548661 10 1 0 -1.438542 -2.509475 0.550903 11 6 0 1.027999 0.672298 -1.313144 12 1 0 0.545263 1.449429 -1.862583 13 6 0 1.028262 -0.673090 -1.312655 14 1 0 0.545835 -1.450808 -1.861533 15 8 0 1.887655 1.167112 -0.319800 16 8 0 1.888112 -1.166844 -0.318950 17 6 0 2.440608 0.000489 0.358087 18 1 0 2.081995 0.000799 1.395818 19 1 0 3.527993 0.000649 0.212884 20 6 0 -0.763729 0.731669 1.499704 21 1 0 -0.181391 1.227436 2.273208 22 6 0 -0.763241 -0.730299 1.500350 23 1 0 -0.180535 -1.224996 2.274262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842028 0.000000 3 C 1.499945 2.575941 0.000000 4 H 2.133275 3.319886 1.109514 0.000000 5 H 2.127546 3.311805 1.111227 1.766862 0.000000 6 C 2.575942 1.499945 1.543138 2.178118 2.175477 7 H 3.319732 2.133262 2.178122 2.276649 2.877990 8 H 3.311963 2.127560 2.175473 2.877821 2.266726 9 H 3.930594 1.088736 3.542925 4.205997 4.205297 10 H 1.088737 3.930594 2.192548 2.502577 2.511717 11 C 3.747359 3.197062 3.685861 3.460484 4.786644 12 H 4.256998 3.143405 3.831834 3.591051 4.865002 13 C 3.196831 3.747732 3.392577 2.985255 4.456723 14 H 3.143393 4.257346 3.194962 2.508457 4.134528 15 O 4.311150 3.457758 4.586253 4.598563 5.685493 16 O 3.457453 4.311657 4.175203 3.979045 5.199467 17 C 4.140850 4.141328 4.844890 4.866332 5.911450 18 H 3.888734 3.889277 4.805019 5.059218 5.797381 19 H 5.182490 5.182938 5.887223 5.815622 6.959527 20 C 2.440091 1.341302 2.918604 3.708848 3.687088 21 H 3.390638 2.127569 4.004521 4.770498 4.747659 22 C 1.341302 2.440091 2.502446 3.229066 3.206408 23 H 2.127567 3.390638 3.500250 4.144121 4.120907 6 7 8 9 10 6 C 0.000000 7 H 1.109516 0.000000 8 H 1.111225 1.766862 0.000000 9 H 2.192547 2.502658 2.511631 0.000000 10 H 3.542925 4.205819 4.205475 5.019030 0.000000 11 C 3.392589 2.985114 4.456723 3.596350 4.436459 12 H 3.194897 2.508305 4.134427 3.298477 5.043146 13 C 3.685907 3.460297 4.786653 4.436995 3.595870 14 H 3.831858 3.590814 4.864941 5.043586 3.298238 15 O 4.175270 3.978996 5.199596 3.692000 5.033785 16 O 4.586362 4.598436 5.685623 5.034499 3.691332 17 C 4.845011 4.866273 5.911647 4.625176 4.624382 18 H 4.805185 5.059224 5.797678 4.406501 4.405625 19 H 5.887329 5.815542 6.959702 5.575850 5.575074 20 C 2.502448 3.228959 3.206523 2.126722 3.443923 21 H 3.500252 4.144026 4.121012 2.490470 4.302472 22 C 2.918607 3.708675 3.687273 3.443923 2.126722 23 H 4.004523 4.770293 4.747876 4.302472 2.490468 11 12 13 14 15 11 C 0.000000 12 H 1.067170 0.000000 13 C 1.345387 2.245172 0.000000 14 H 2.245171 2.900238 1.067169 0.000000 15 O 1.403774 2.064437 2.260676 3.321283 0.000000 16 O 2.260677 3.321285 1.403775 2.064438 2.333956 17 C 2.289062 3.259316 2.289063 3.259316 1.458183 18 H 2.983336 3.882944 2.983338 3.882948 2.083603 19 H 3.004970 3.911932 3.004971 3.911931 2.082090 20 C 3.335555 3.678806 3.618555 4.216168 3.245003 21 H 3.825273 4.205006 4.234816 4.979752 3.317873 22 C 3.618226 4.215769 3.335528 3.679003 3.733679 23 H 4.234354 4.979239 3.825149 4.205164 4.090079 16 17 18 19 20 16 O 0.000000 17 C 1.458183 0.000000 18 H 2.083605 1.097948 0.000000 19 H 2.082090 1.097037 1.868219 0.000000 20 C 3.734182 3.479324 2.939917 4.539733 0.000000 21 H 4.090807 3.471018 2.719810 4.416952 1.087755 22 C 3.245011 3.479003 2.939523 4.539442 1.461968 23 H 3.317745 3.470437 2.719058 4.416409 2.183710 21 22 23 21 H 0.000000 22 C 2.183709 0.000000 23 H 2.452432 1.087755 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727742 0.8594014 0.8240198 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 366.8332411966 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) = -0.549506762351E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.11D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000678187 -0.000001285 0.000348456 2 6 -0.000677695 0.000001164 0.000348159 3 6 -0.000545219 -0.000000427 0.000251229 4 1 -0.000031952 0.000001267 0.000026760 5 1 -0.000044917 -0.000000532 0.000006859 6 6 -0.000544639 0.000000378 0.000250853 7 1 -0.000031839 -0.000001325 0.000026748 8 1 -0.000044835 0.000000578 0.000006763 9 1 -0.000062966 -0.000000304 0.000033684 10 1 -0.000063033 0.000000298 0.000033722 11 6 0.000929710 -0.000000078 -0.000536924 12 1 0.000092350 -0.000001190 -0.000056000 13 6 0.000929677 0.000000184 -0.000536926 14 1 0.000092340 0.000001195 -0.000055999 15 8 0.000916618 -0.000009715 -0.000441562 16 8 0.000916569 0.000009874 -0.000441583 17 6 0.000316329 0.000000092 -0.000029824 18 1 -0.000016624 -0.000000015 -0.000038452 19 1 0.000013414 0.000000022 0.000049435 20 6 -0.000671526 -0.000000899 0.000345040 21 1 -0.000060936 -0.000000473 0.000032219 22 6 -0.000671691 0.000000735 0.000345121 23 1 -0.000060946 0.000000456 0.000032221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929710 RMS 0.000330869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005609357 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.50848 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452340 -1.420964 0.577724 2 6 0 -1.453237 1.421059 0.576432 3 6 0 -2.272177 -0.772262 -0.497815 4 1 0 -1.920360 -1.139270 -1.484048 5 1 0 -3.318453 -1.134409 -0.403436 6 6 0 -2.272537 0.770863 -0.498614 7 1 0 -1.920653 1.137018 -1.485142 8 1 0 -3.319004 1.132614 -0.404864 9 1 0 -1.450812 2.509576 0.554324 10 1 0 -1.449184 -2.509499 0.556573 11 6 0 1.041217 0.672301 -1.320826 12 1 0 0.560639 1.449368 -1.872261 13 6 0 1.041480 -0.673091 -1.320337 14 1 0 0.561209 -1.450746 -1.871209 15 8 0 1.897416 1.167096 -0.324537 16 8 0 1.897873 -1.166827 -0.323686 17 6 0 2.445277 0.000490 0.357561 18 1 0 2.078571 0.000798 1.392526 19 1 0 3.533689 0.000653 0.220637 20 6 0 -0.773383 0.731661 1.504632 21 1 0 -0.191844 1.227354 2.278783 22 6 0 -0.772896 -0.730294 1.505279 23 1 0 -0.190990 -1.224917 2.279837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842023 0.000000 3 C 1.499909 2.575912 0.000000 4 H 2.132908 3.319497 1.109561 0.000000 5 H 2.127713 3.312036 1.111193 1.767034 0.000000 6 C 2.575913 1.499910 1.543125 2.178007 2.175559 7 H 3.319337 2.132895 2.178011 2.276288 2.878074 8 H 3.312200 2.127728 2.175555 2.877898 2.267023 9 H 3.930610 1.088745 3.542894 4.205891 4.205237 10 H 1.088745 3.930610 2.192497 2.502732 2.511306 11 C 3.768829 3.222193 3.707113 3.475538 4.807548 12 H 4.277068 3.170582 3.853516 3.606537 4.886788 13 C 3.221970 3.769192 3.415655 3.002769 4.479122 14 H 3.170574 4.277406 3.220967 2.530829 4.160072 15 O 4.328163 3.478954 4.601809 4.608601 5.701617 16 O 3.478657 4.328660 4.192293 3.990752 5.217036 17 C 4.154567 4.155037 4.856252 4.873332 5.923487 18 H 3.892640 3.893176 4.806248 5.056272 5.800176 19 H 5.197018 5.197459 5.900987 5.826837 6.973499 20 C 2.440069 1.341278 2.918555 3.707850 3.687862 21 H 3.390581 2.127588 4.004465 4.769441 4.748463 22 C 1.341278 2.440069 2.502396 3.228004 3.207236 23 H 2.127587 3.390581 3.500226 4.143052 4.121792 6 7 8 9 10 6 C 0.000000 7 H 1.109563 0.000000 8 H 1.111191 1.767033 0.000000 9 H 2.192495 2.502816 2.511217 0.000000 10 H 3.542894 4.205706 4.205422 5.019076 0.000000 11 C 3.415657 3.002604 4.479107 3.619666 4.455398 12 H 3.220895 2.530658 4.159954 3.325401 5.060756 13 C 3.707147 3.475325 4.807544 4.455923 3.619198 14 H 3.853529 3.606273 4.886714 5.061186 3.325171 15 O 4.192352 3.990684 5.217153 3.712854 5.049103 16 O 4.601908 4.608450 5.701739 5.049805 3.712198 17 C 4.856365 4.873253 5.923676 4.638291 4.637508 18 H 4.806408 5.056259 5.800469 4.410567 4.409701 19 H 5.901085 5.826736 6.973664 5.590286 5.589521 20 C 2.502398 3.227893 3.207355 2.126730 3.443929 21 H 3.500228 4.142954 4.121901 2.490552 4.302439 22 C 2.918558 3.707669 3.688053 3.443929 2.126730 23 H 4.004467 4.769227 4.748688 4.302439 2.490550 11 12 13 14 15 11 C 0.000000 12 H 1.067178 0.000000 13 C 1.345392 2.245142 0.000000 14 H 2.245141 2.900115 1.067177 0.000000 15 O 1.403743 2.064486 2.260649 3.321256 0.000000 16 O 2.260650 3.321258 1.403744 2.064487 2.333923 17 C 2.289039 3.259327 2.289040 3.259328 1.458210 18 H 2.981493 3.880890 2.981495 3.880894 2.083596 19 H 3.006599 3.913825 3.006600 3.913824 2.082112 20 C 3.358498 3.701098 3.639713 4.235605 3.266287 21 H 3.845219 4.224533 4.252816 4.996173 3.338550 22 C 3.639388 4.235211 3.358473 3.701292 3.752183 23 H 4.252357 4.995664 3.845094 4.224688 4.106815 16 17 18 19 20 16 O 0.000000 17 C 1.458211 0.000000 18 H 2.083599 1.098010 0.000000 19 H 2.082112 1.096991 1.868339 0.000000 20 C 3.752681 3.494304 2.946247 4.553448 0.000000 21 H 4.107538 3.485785 2.728494 4.429487 1.087753 22 C 3.266294 3.493986 2.945857 4.553160 1.461955 23 H 3.338421 3.485208 2.727747 4.428946 2.183648 21 22 23 21 H 0.000000 22 C 2.183647 0.000000 23 H 2.452271 1.087753 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7695248 0.8516546 0.8175934 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 366.3086901509 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) = -0.551444641667E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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=6.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000600443 -0.000001029 0.000306220 2 6 -0.000600048 0.000000920 0.000305988 3 6 -0.000483943 -0.000000476 0.000221091 4 1 -0.000028993 0.000001054 0.000023562 5 1 -0.000039771 -0.000000397 0.000006319 6 6 -0.000483362 0.000000431 0.000220705 7 1 -0.000028869 -0.000001115 0.000023554 8 1 -0.000039689 0.000000444 0.000006212 9 1 -0.000055208 -0.000000265 0.000029230 10 1 -0.000055258 0.000000257 0.000029257 11 6 0.000824912 -0.000000001 -0.000471955 12 1 0.000082118 -0.000001157 -0.000049009 13 6 0.000824875 0.000000103 -0.000471946 14 1 0.000082104 0.000001164 -0.000049005 15 8 0.000809771 -0.000008651 -0.000386034 16 8 0.000809687 0.000008803 -0.000386031 17 6 0.000296393 0.000000075 -0.000041517 18 1 -0.000010358 -0.000000011 -0.000034685 19 1 0.000012617 0.000000017 0.000039728 20 6 -0.000603325 -0.000000756 0.000310144 21 1 -0.000054892 -0.000000410 0.000028996 22 6 -0.000603425 0.000000605 0.000310184 23 1 -0.000054892 0.000000394 0.000028992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824912 RMS 0.000293462 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 = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005605987 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.76636 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461975 -1.420961 0.582644 2 6 0 -1.462866 1.421054 0.581349 3 6 0 -2.279963 -0.772257 -0.494255 4 1 0 -1.925713 -1.139110 -1.479726 5 1 0 -3.326362 -1.134541 -0.402165 6 6 0 -2.280313 0.770857 -0.495061 7 1 0 -1.925978 1.136846 -1.480824 8 1 0 -3.326899 1.132757 -0.403616 9 1 0 -1.461337 2.509594 0.559879 10 1 0 -1.459717 -2.509518 0.562132 11 6 0 1.054435 0.672304 -1.328450 12 1 0 0.576022 1.449311 -1.881867 13 6 0 1.054698 -0.673093 -1.327960 14 1 0 0.576589 -1.450688 -1.880814 15 8 0 1.907141 1.167082 -0.329201 16 8 0 1.907596 -1.166810 -0.328350 17 6 0 2.450199 0.000492 0.356808 18 1 0 2.075923 0.000797 1.389121 19 1 0 3.539520 0.000657 0.227652 20 6 0 -0.783149 0.731654 1.509618 21 1 0 -0.202442 1.227272 2.284437 22 6 0 -0.782663 -0.730289 1.510265 23 1 0 -0.201587 -1.224838 2.285489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842015 0.000000 3 C 1.499877 2.575885 0.000000 4 H 2.132572 3.319141 1.109606 0.000000 5 H 2.127868 3.312247 1.111162 1.767194 0.000000 6 C 2.575886 1.499878 1.543114 2.177907 2.175635 7 H 3.318972 2.132558 2.177911 2.275956 2.878155 8 H 3.312420 2.127884 2.175631 2.877970 2.267299 9 H 3.930621 1.088753 3.542865 4.205790 4.205183 10 H 1.088753 3.930621 2.192449 2.502869 2.510934 11 C 3.790298 3.247270 3.728384 3.490758 4.828465 12 H 4.297174 3.197701 3.875239 3.622198 4.908605 13 C 3.247054 3.790652 3.438729 3.020439 4.501523 14 H 3.197695 4.297502 3.246953 2.553325 4.185616 15 O 4.345154 3.500078 4.617371 4.618765 5.717721 16 O 3.499787 4.345642 4.209376 4.002586 5.234578 17 C 4.168529 4.168992 4.867842 4.880590 5.935739 18 H 3.897245 3.897775 4.808165 5.053984 5.803652 19 H 5.211714 5.212148 5.914805 5.838062 6.987537 20 C 2.440048 1.341258 2.918511 3.706937 3.688567 21 H 3.390525 2.127611 4.004414 4.768474 4.749196 22 C 1.341258 2.440049 2.502352 3.227033 3.207991 23 H 2.127609 3.390525 3.500207 4.142076 4.122603 6 7 8 9 10 6 C 0.000000 7 H 1.109608 0.000000 8 H 1.111160 1.767194 0.000000 9 H 2.192448 2.502958 2.510841 0.000000 10 H 3.542865 4.205596 4.205378 5.019113 0.000000 11 C 3.438720 3.020245 4.501491 3.642874 4.474288 12 H 3.246872 2.553130 4.185477 3.352187 5.078355 13 C 3.728406 3.490512 4.828447 4.474803 3.642416 14 H 3.875237 3.621901 4.908515 5.078775 3.351963 15 O 4.209427 4.002493 5.234681 3.733557 5.064345 16 O 4.617459 4.618584 5.717833 5.065038 3.732911 17 C 4.867945 4.880484 5.935919 4.651554 4.650780 18 H 4.808318 5.053949 5.803940 4.415191 4.414334 19 H 5.914894 5.837935 6.987693 5.604793 5.604037 20 C 2.502354 3.226915 3.208116 2.126738 3.443933 21 H 3.500209 4.141973 4.122716 2.490635 4.302404 22 C 2.918514 3.706747 3.688769 3.443933 2.126738 23 H 4.004416 4.768247 4.749433 4.302404 2.490634 11 12 13 14 15 11 C 0.000000 12 H 1.067188 0.000000 13 C 1.345397 2.245115 0.000000 14 H 2.245114 2.899999 1.067187 0.000000 15 O 1.403713 2.064535 2.260624 3.321233 0.000000 16 O 2.260625 3.321234 1.403714 2.064536 2.333892 17 C 2.289014 3.259338 2.289014 3.259339 1.458236 18 H 2.979857 3.879079 2.979859 3.879083 2.083588 19 H 3.008024 3.915481 3.008024 3.915480 2.082136 20 C 3.381548 3.723513 3.660990 4.255178 3.287630 21 H 3.865317 4.244219 4.270972 5.012751 3.359325 22 C 3.660669 4.254790 3.381522 3.723702 3.770768 23 H 4.270514 5.012245 3.865189 4.244366 4.123665 16 17 18 19 20 16 O 0.000000 17 C 1.458237 0.000000 18 H 2.083590 1.098067 0.000000 19 H 2.082136 1.096950 1.868455 0.000000 20 C 3.771260 3.509717 2.953466 4.567631 0.000000 21 H 4.124384 3.501035 2.738025 4.442660 1.087750 22 C 3.287636 3.509402 2.953079 4.567345 1.461943 23 H 3.359192 3.500458 2.737280 4.442117 2.183586 21 22 23 21 H 0.000000 22 C 2.183585 0.000000 23 H 2.452110 1.087750 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663577 0.8439732 0.8111840 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 365.7863267481 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) = -0.553160538740E-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=3.23D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=6.50D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530104 -0.000000839 0.000268532 2 6 -0.000529805 0.000000737 0.000268360 3 6 -0.000427972 -0.000000521 0.000193991 4 1 -0.000026149 0.000000884 0.000020729 5 1 -0.000035062 -0.000000283 0.000005733 6 6 -0.000427376 0.000000479 0.000193587 7 1 -0.000026015 -0.000000951 0.000020725 8 1 -0.000034974 0.000000333 0.000005613 9 1 -0.000048367 -0.000000241 0.000025376 10 1 -0.000048402 0.000000233 0.000025392 11 6 0.000729547 0.000000067 -0.000413657 12 1 0.000072819 -0.000001132 -0.000042733 13 6 0.000729493 0.000000036 -0.000413635 14 1 0.000072806 0.000001138 -0.000042730 15 8 0.000712326 -0.000007679 -0.000336391 16 8 0.000712212 0.000007820 -0.000336366 17 6 0.000274872 0.000000065 -0.000048905 18 1 -0.000005491 -0.000000008 -0.000031065 19 1 0.000011762 0.000000013 0.000031707 20 6 -0.000538913 -0.000000616 0.000276973 21 1 -0.000049132 -0.000000350 0.000025901 22 6 -0.000538954 0.000000479 0.000276974 23 1 -0.000049119 0.000000336 0.000025889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729547 RMS 0.000259318 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 = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005611131 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.02424 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471600 -1.420957 0.587529 2 6 0 -1.472486 1.421049 0.586231 3 6 0 -2.287757 -0.772252 -0.490718 4 1 0 -1.931148 -1.138964 -1.475439 5 1 0 -3.334275 -1.134663 -0.400860 6 6 0 -2.288095 0.770851 -0.491532 7 1 0 -1.931379 1.136685 -1.476542 8 1 0 -3.334795 1.132892 -0.402340 9 1 0 -1.471778 2.509608 0.565343 10 1 0 -1.470164 -2.509534 0.567599 11 6 0 1.067658 0.672308 -1.336020 12 1 0 0.591416 1.449257 -1.891410 13 6 0 1.067919 -0.673095 -1.335531 14 1 0 0.591981 -1.450632 -1.890356 15 8 0 1.916824 1.167069 -0.333795 16 8 0 1.917278 -1.166795 -0.332944 17 6 0 2.455353 0.000493 0.355852 18 1 0 2.073992 0.000796 1.385624 19 1 0 3.545478 0.000660 0.233987 20 6 0 -0.793009 0.731647 1.514649 21 1 0 -0.213158 1.227191 2.290151 22 6 0 -0.792524 -0.730284 1.515295 23 1 0 -0.212298 -1.224759 2.291199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842007 0.000000 3 C 1.499849 2.575860 0.000000 4 H 2.132262 3.318813 1.109650 0.000000 5 H 2.128012 3.312441 1.111133 1.767343 0.000000 6 C 2.575861 1.499849 1.543104 2.177815 2.175706 7 H 3.318633 2.132248 2.177820 2.275650 2.878234 8 H 3.312625 2.128028 2.175701 2.878037 2.267555 9 H 3.930628 1.088760 3.542837 4.205698 4.205134 10 H 1.088760 3.930628 2.192405 2.502993 2.510596 11 C 3.811776 3.272307 3.749679 3.506135 4.849400 12 H 4.317327 3.224778 3.897009 3.638029 4.930460 13 C 3.272096 3.812121 3.461806 3.038258 4.523932 14 H 3.224773 4.317645 3.272930 2.575941 4.211166 15 O 4.362125 3.521133 4.632936 4.629042 5.733804 16 O 3.520847 4.362605 4.226449 4.014530 5.252090 17 C 4.182721 4.183178 4.879642 4.888086 5.948191 18 H 3.902507 3.903031 4.810729 5.052315 5.807765 19 H 5.226572 5.227001 5.928677 5.849300 7.001641 20 C 2.440029 1.341239 2.918472 3.706099 3.689216 21 H 3.390470 2.127635 4.004368 4.767583 4.749869 22 C 1.341239 2.440029 2.502313 3.226139 3.208686 23 H 2.127634 3.390470 3.500193 4.141179 4.123352 6 7 8 9 10 6 C 0.000000 7 H 1.109652 0.000000 8 H 1.111130 1.767343 0.000000 9 H 2.192404 2.503088 2.510497 0.000000 10 H 3.542837 4.205491 4.205342 5.019144 0.000000 11 C 3.461784 3.038028 4.523880 3.666005 4.493153 12 H 3.272840 2.575716 4.211004 3.378868 5.095966 13 C 3.749686 3.505849 4.849363 4.493660 3.665553 14 H 3.896990 3.637691 4.930351 5.096377 3.378647 15 O 4.226490 4.014407 5.252178 3.754129 5.079529 16 O 4.633010 4.628823 5.733904 5.080213 3.753490 17 C 4.879735 4.887947 5.948361 4.664966 4.664200 18 H 4.810873 5.052251 5.808049 4.420349 4.419498 19 H 5.928755 5.849139 7.001787 5.619383 5.618633 20 C 2.502315 3.226014 3.208819 2.126747 3.443937 21 H 3.500195 4.141069 4.123472 2.490719 4.302367 22 C 2.918475 3.705895 3.689430 3.443937 2.126748 23 H 4.004370 4.767341 4.750122 4.302368 2.490717 11 12 13 14 15 11 C 0.000000 12 H 1.067199 0.000000 13 C 1.345402 2.245091 0.000000 14 H 2.245090 2.899889 1.067198 0.000000 15 O 1.403684 2.064583 2.260601 3.321212 0.000000 16 O 2.260601 3.321213 1.403685 2.064584 2.333864 17 C 2.288988 3.259350 2.288989 3.259351 1.458261 18 H 2.978420 3.877502 2.978421 3.877505 2.083577 19 H 3.009257 3.916915 3.009257 3.916915 2.082162 20 C 3.404691 3.746043 3.682374 4.274880 3.309008 21 H 3.885550 4.264048 4.289267 5.029475 3.380167 22 C 3.682057 4.274498 3.404662 3.746227 3.789413 23 H 4.288808 5.028970 3.885416 4.264186 4.140604 16 17 18 19 20 16 O 0.000000 17 C 1.458261 0.000000 18 H 2.083580 1.098119 0.000000 19 H 2.082162 1.096915 1.868565 0.000000 20 C 3.789900 3.525515 2.961501 4.582238 0.000000 21 H 4.141322 3.516710 2.748321 4.456403 1.087747 22 C 3.309011 3.525202 2.961116 4.581952 1.461932 23 H 3.380027 3.516131 2.747576 4.455856 2.183525 21 22 23 21 H 0.000000 22 C 2.183524 0.000000 23 H 2.451950 1.087747 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632707 0.8363604 0.8047962 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 365.2663859121 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) = -0.554674131324E-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 -0.000466227 -0.000000690 0.000234687 2 6 -0.000466023 0.000000594 0.000234575 3 6 -0.000377073 -0.000000554 0.000169739 4 1 -0.000023494 0.000000746 0.000018200 5 1 -0.000030779 -0.000000188 0.000005183 6 6 -0.000376449 0.000000517 0.000169308 7 1 -0.000023343 -0.000000819 0.000018204 8 1 -0.000030683 0.000000241 0.000005045 9 1 -0.000042264 -0.000000223 0.000021987 10 1 -0.000042284 0.000000215 0.000021994 11 6 0.000642830 0.000000120 -0.000361318 12 1 0.000064374 -0.000001112 -0.000037100 13 6 0.000642766 -0.000000017 -0.000361289 14 1 0.000064357 0.000001119 -0.000037094 15 8 0.000623903 -0.000006824 -0.000292189 16 8 0.000623761 0.000006954 -0.000292144 17 6 0.000252155 0.000000057 -0.000052685 18 1 -0.000001848 -0.000000005 -0.000027688 19 1 0.000010786 0.000000010 0.000025188 20 6 -0.000478557 -0.000000485 0.000245761 21 1 -0.000043696 -0.000000295 0.000022966 22 6 -0.000478538 0.000000360 0.000245721 23 1 -0.000043674 0.000000281 0.000022950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642830 RMS 0.000228209 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 = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005650374 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.28211 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481216 -1.420954 0.592381 2 6 0 -1.482099 1.421043 0.591082 3 6 0 -2.295562 -0.772249 -0.487198 4 1 0 -1.936670 -1.138832 -1.471184 5 1 0 -3.342196 -1.134774 -0.399515 6 6 0 -2.295886 0.770846 -0.488022 7 1 0 -1.936857 1.136535 -1.472293 8 1 0 -3.342697 1.133020 -0.401034 9 1 0 -1.482146 2.509619 0.570727 10 1 0 -1.480535 -2.509548 0.572983 11 6 0 1.080887 0.672312 -1.343545 12 1 0 0.606830 1.449207 -1.900898 13 6 0 1.081147 -0.673097 -1.343055 14 1 0 0.607390 -1.450580 -1.899842 15 8 0 1.926467 1.167057 -0.338324 16 8 0 1.926918 -1.166782 -0.337471 17 6 0 2.460713 0.000494 0.354717 18 1 0 2.072708 0.000796 1.382054 19 1 0 3.551553 0.000663 0.239712 20 6 0 -0.802947 0.731640 1.519713 21 1 0 -0.223967 1.227111 2.295909 22 6 0 -0.802460 -0.730280 1.520358 23 1 0 -0.223100 -1.224682 2.296951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841997 0.000000 3 C 1.499823 2.575838 0.000000 4 H 2.131978 3.318514 1.109691 0.000000 5 H 2.128145 3.312619 1.111105 1.767482 0.000000 6 C 2.575839 1.499824 1.543095 2.177731 2.175772 7 H 3.318318 2.131962 2.177736 2.275367 2.878311 8 H 3.312818 2.128163 2.175767 2.878097 2.267794 9 H 3.930633 1.088767 3.542811 4.205614 4.205087 10 H 1.088767 3.930633 2.192364 2.503105 2.510286 11 C 3.833268 3.297313 3.771008 3.521674 4.870361 12 H 4.337534 3.251827 3.918838 3.654038 4.952364 13 C 3.297106 3.833606 3.484894 3.056231 4.546358 14 H 3.251819 4.337843 3.298913 2.598687 4.236737 15 O 4.379077 3.542121 4.648505 4.639431 5.749867 16 O 3.541837 4.379548 4.243514 4.026586 5.269576 17 C 4.197119 4.197570 4.891637 4.895810 5.960826 18 H 3.908367 3.908886 4.813885 5.051221 5.812460 19 H 5.241577 5.242002 5.942604 5.860563 7.015810 20 C 2.440011 1.341224 2.918438 3.705329 3.689813 21 H 3.390417 2.127661 4.004326 4.766762 4.750490 22 C 1.341224 2.440011 2.502279 3.225317 3.209328 23 H 2.127660 3.390417 3.500183 4.140354 4.124047 6 7 8 9 10 6 C 0.000000 7 H 1.109693 0.000000 8 H 1.111103 1.767482 0.000000 9 H 2.192363 2.503209 2.510179 0.000000 10 H 3.542811 4.205389 4.205312 5.019168 0.000000 11 C 3.484857 3.055955 4.546282 3.689075 4.512006 12 H 3.298811 2.598425 4.236547 3.405470 5.113601 13 C 3.770995 3.521338 4.870303 4.512506 3.688627 14 H 3.918798 3.653649 4.952231 5.114005 3.405247 15 O 4.243543 4.026424 5.269646 3.774584 5.094660 16 O 4.648563 4.639164 5.749953 5.095338 3.773948 17 C 4.891717 4.895629 5.960985 4.678516 4.677754 18 H 4.814019 5.051120 5.812740 4.425995 4.425150 19 H 5.942670 5.860359 7.015943 5.634053 5.633305 20 C 2.502280 3.225181 3.209471 2.126757 3.443940 21 H 3.500185 4.140234 4.124176 2.490802 4.302331 22 C 2.918440 3.705107 3.690046 3.443940 2.126757 23 H 4.004329 4.766498 4.750764 4.302331 2.490800 11 12 13 14 15 11 C 0.000000 12 H 1.067211 0.000000 13 C 1.345409 2.245070 0.000000 14 H 2.245069 2.899787 1.067210 0.000000 15 O 1.403655 2.064628 2.260579 3.321194 0.000000 16 O 2.260579 3.321195 1.403656 2.064630 2.333839 17 C 2.288963 3.259364 2.288964 3.259365 1.458285 18 H 2.977169 3.876141 2.977170 3.876144 2.083567 19 H 3.010316 3.918149 3.010317 3.918149 2.082188 20 C 3.427915 3.768681 3.703854 4.294705 3.330404 21 H 3.905902 4.284010 4.307687 5.046336 3.401052 22 C 3.703540 4.294329 3.427883 3.768856 3.808101 23 H 4.307224 5.045830 3.905758 4.284135 4.157611 16 17 18 19 20 16 O 0.000000 17 C 1.458285 0.000000 18 H 2.083569 1.098167 0.000000 19 H 2.082188 1.096885 1.868669 0.000000 20 C 3.808583 3.541648 2.970265 4.597216 0.000000 21 H 4.158331 3.532750 2.759293 4.470645 1.087744 22 C 3.330401 3.541335 2.969881 4.596929 1.461921 23 H 3.400898 3.532164 2.758545 4.470090 2.183464 21 22 23 21 H 0.000000 22 C 2.183463 0.000000 23 H 2.451793 1.087744 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602623 0.8288192 0.7984340 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 364.7490870623 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) = -0.556003608562E-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 -0.000408157 -0.000000570 0.000204206 2 6 -0.000408043 0.000000480 0.000204149 3 6 -0.000330955 -0.000000572 0.000148119 4 1 -0.000021051 0.000000624 0.000015932 5 1 -0.000026910 -0.000000104 0.000004696 6 6 -0.000330279 0.000000540 0.000147645 7 1 -0.000020882 -0.000000707 0.000015944 8 1 -0.000026802 0.000000162 0.000004537 9 1 -0.000036774 -0.000000206 0.000018976 10 1 -0.000036775 0.000000197 0.000018971 11 6 0.000564093 0.000000143 -0.000314381 12 1 0.000056716 -0.000001099 -0.000032043 13 6 0.000564014 -0.000000040 -0.000314340 14 1 0.000056697 0.000001105 -0.000032037 15 8 0.000543963 -0.000006101 -0.000252884 16 8 0.000543793 0.000006221 -0.000252823 17 6 0.000228710 0.000000050 -0.000053576 18 1 0.000000767 -0.000000003 -0.000024603 19 1 0.000009677 0.000000007 0.000019960 20 6 -0.000422364 -0.000000370 0.000216630 21 1 -0.000038601 -0.000000246 0.000020203 22 6 -0.000422273 0.000000255 0.000216542 23 1 -0.000038565 0.000000232 0.000020177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564093 RMS 0.000199917 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 = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005747900 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.53999 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490821 -1.420950 0.597200 2 6 0 -1.491702 1.421037 0.595900 3 6 0 -2.303387 -0.772245 -0.483689 4 1 0 -1.942292 -1.138714 -1.466955 5 1 0 -3.350132 -1.134874 -0.398115 6 6 0 -2.303693 0.770841 -0.484525 7 1 0 -1.942421 1.136393 -1.468071 8 1 0 -3.350608 1.133141 -0.399686 9 1 0 -1.492444 2.509628 0.576035 10 1 0 -1.490832 -2.509558 0.578287 11 6 0 1.094129 0.672316 -1.351031 12 1 0 0.622269 1.449161 -1.910341 13 6 0 1.094386 -0.673099 -1.350539 14 1 0 0.622824 -1.450531 -1.909281 15 8 0 1.936068 1.167047 -0.342791 16 8 0 1.936516 -1.166770 -0.341937 17 6 0 2.466251 0.000495 0.353429 18 1 0 2.071993 0.000796 1.378428 19 1 0 3.557729 0.000665 0.244905 20 6 0 -0.812946 0.731634 1.524801 21 1 0 -0.234848 1.227032 2.301695 22 6 0 -0.812456 -0.730277 1.525443 23 1 0 -0.233969 -1.224607 2.302727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841987 0.000000 3 C 1.499800 2.575817 0.000000 4 H 2.131717 3.318242 1.109730 0.000000 5 H 2.128268 3.312779 1.111079 1.767611 0.000000 6 C 2.575818 1.499801 1.543087 2.177655 2.175834 7 H 3.318024 2.131700 2.177660 2.275107 2.878386 8 H 3.313000 2.128287 2.175828 2.878150 2.268016 9 H 3.930635 1.088773 3.542787 4.205541 4.205040 10 H 1.088773 3.930635 2.192327 2.503207 2.510003 11 C 3.854780 3.322295 3.792381 3.537389 4.891364 12 H 4.357803 3.278858 3.940742 3.670240 4.974337 13 C 3.322088 3.855111 3.508008 3.074372 4.568817 14 H 3.278844 4.358102 3.324920 2.621584 4.262351 15 O 4.396007 3.563040 4.664085 4.649942 5.765918 16 O 3.562755 4.396471 4.260577 4.038763 5.287042 17 C 4.211693 4.212140 4.903809 4.903759 5.973625 18 H 3.914757 3.915272 4.817574 5.050660 5.817670 19 H 5.256706 5.257129 5.956586 5.871872 7.030040 20 C 2.439994 1.341210 2.918407 3.704622 3.690361 21 H 3.390365 2.127688 4.004288 4.766009 4.751059 22 C 1.341210 2.439995 2.502249 3.224561 3.209917 23 H 2.127687 3.390366 3.500176 4.139595 4.124690 6 7 8 9 10 6 C 0.000000 7 H 1.109732 0.000000 8 H 1.111076 1.767610 0.000000 9 H 2.192326 2.503322 2.509884 0.000000 10 H 3.542787 4.205291 4.205290 5.019187 0.000000 11 C 3.507953 3.074037 4.568709 3.712096 4.530851 12 H 3.324804 2.621272 4.262124 3.432007 5.131269 13 C 3.792345 3.536987 4.891278 4.531350 3.711645 14 H 3.940676 3.669786 4.974173 5.131668 3.431774 15 O 4.260591 4.038549 5.287091 3.794926 5.109741 16 O 4.664122 4.649612 5.765987 5.110415 3.794286 17 C 4.903873 4.903521 5.973770 4.692182 4.691421 18 H 4.817695 5.050510 5.817946 4.432075 4.431232 19 H 5.956635 5.871611 7.030158 5.648787 5.648037 20 C 2.502250 3.224411 3.210076 2.126767 3.443943 21 H 3.500179 4.139463 4.124831 2.490884 4.302294 22 C 2.918410 3.704376 3.690618 3.443943 2.126768 23 H 4.004291 4.765715 4.751363 4.302294 2.490883 11 12 13 14 15 11 C 0.000000 12 H 1.067224 0.000000 13 C 1.345415 2.245052 0.000000 14 H 2.245051 2.899692 1.067223 0.000000 15 O 1.403627 2.064672 2.260558 3.321178 0.000000 16 O 2.260558 3.321179 1.403628 2.064674 2.333817 17 C 2.288940 3.259380 2.288941 3.259381 1.458307 18 H 2.976088 3.874979 2.976090 3.874981 2.083557 19 H 3.011221 3.919203 3.011221 3.919204 2.082215 20 C 3.451212 3.791423 3.725422 4.314650 3.351800 21 H 3.926359 4.304095 4.326219 5.063326 3.421955 22 C 3.725109 4.314278 3.451172 3.791586 3.826816 23 H 4.325749 5.062817 3.926199 4.304201 4.174665 16 17 18 19 20 16 O 0.000000 17 C 1.458308 0.000000 18 H 2.083559 1.098209 0.000000 19 H 2.082215 1.096859 1.868766 0.000000 20 C 3.827295 3.558063 2.979668 4.612510 0.000000 21 H 4.175392 3.549094 2.770847 4.485310 1.087741 22 C 3.351788 3.557748 2.979283 4.612220 1.461910 23 H 3.421782 3.548496 2.770090 4.484740 2.183405 21 22 23 21 H 0.000000 22 C 2.183404 0.000000 23 H 2.451639 1.087741 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7573309 0.8213518 0.7921009 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 364.2346297901 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) = -0.557165802833E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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 -0.000355395 -0.000000474 0.000176753 2 6 -0.000355380 0.000000388 0.000176757 3 6 -0.000289295 -0.000000572 0.000128881 4 1 -0.000018824 0.000000520 0.000013891 5 1 -0.000023425 -0.000000038 0.000004287 6 6 -0.000288543 0.000000548 0.000128344 7 1 -0.000018628 -0.000000617 0.000013912 8 1 -0.000023300 0.000000103 0.000004100 9 1 -0.000031849 -0.000000190 0.000016307 10 1 -0.000031833 0.000000180 0.000016290 11 6 0.000492800 0.000000173 -0.000272295 12 1 0.000049787 -0.000001092 -0.000027516 13 6 0.000492710 -0.000000069 -0.000272247 14 1 0.000049766 0.000001098 -0.000027510 15 8 0.000471821 -0.000005515 -0.000217993 16 8 0.000471626 0.000005627 -0.000217916 17 6 0.000205031 0.000000044 -0.000052244 18 1 0.000002548 0.000000000 -0.000021834 19 1 0.000008437 0.000000003 0.000015812 20 6 -0.000370273 -0.000000269 0.000189564 21 1 -0.000033863 -0.000000199 0.000017635 22 6 -0.000370105 0.000000163 0.000189422 23 1 -0.000033811 0.000000185 0.000017601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492800 RMS 0.000174237 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 = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005930906 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.79787 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500412 -1.420946 0.601984 2 6 0 -1.501293 1.421031 0.600686 3 6 0 -2.311240 -0.772243 -0.480181 4 1 0 -1.948034 -1.138610 -1.462749 5 1 0 -3.358091 -1.134962 -0.396640 6 6 0 -2.311522 0.770837 -0.481034 7 1 0 -1.948085 1.136258 -1.463872 8 1 0 -3.358536 1.133259 -0.398282 9 1 0 -1.502676 2.509635 0.581269 10 1 0 -1.501054 -2.509567 0.583512 11 6 0 1.107389 0.672321 -1.358485 12 1 0 0.637748 1.449119 -1.919750 13 6 0 1.107644 -0.673101 -1.357992 14 1 0 0.638295 -1.450486 -1.918686 15 8 0 1.945629 1.167039 -0.347199 16 8 0 1.946072 -1.166759 -0.346344 17 6 0 2.471937 0.000496 0.352016 18 1 0 2.071763 0.000797 1.374760 19 1 0 3.563987 0.000666 0.249644 20 6 0 -0.822991 0.731627 1.529901 21 1 0 -0.245778 1.226955 2.307492 22 6 0 -0.822495 -0.730273 1.530537 23 1 0 -0.244878 -1.224534 2.308508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841977 0.000000 3 C 1.499780 2.575798 0.000000 4 H 2.131479 3.317997 1.109767 0.000000 5 H 2.128382 3.312923 1.111055 1.767729 0.000000 6 C 2.575799 1.499780 1.543080 2.177585 2.175891 7 H 3.317749 2.131459 2.177591 2.274868 2.878462 8 H 3.313173 2.128403 2.175884 2.878193 2.268221 9 H 3.930636 1.088778 3.542763 4.205478 4.204992 10 H 1.088779 3.930636 2.192291 2.503298 2.509746 11 C 3.876317 3.347259 3.813818 3.553302 4.912427 12 H 4.378143 3.305886 3.962743 3.686659 4.996405 13 C 3.347049 3.876643 3.531168 3.092708 4.591329 14 H 3.305861 4.378433 3.350979 2.644663 4.288039 15 O 4.412915 3.583891 4.679683 4.660588 5.781964 16 O 3.583600 4.413372 4.277647 4.051076 5.304498 17 C 4.226410 4.226856 4.916143 4.911932 5.986567 18 H 3.921603 3.922115 4.821734 5.050592 5.823326 19 H 5.271932 5.272355 5.970622 5.883249 7.044324 20 C 2.439979 1.341198 2.918379 3.703979 3.690860 21 H 3.390316 2.127715 4.004254 4.765322 4.751576 22 C 1.341198 2.439980 2.502222 3.223871 3.210457 23 H 2.127714 3.390317 3.500172 4.138901 4.125281 6 7 8 9 10 6 C 0.000000 7 H 1.109770 0.000000 8 H 1.111052 1.767729 0.000000 9 H 2.192290 2.503429 2.509611 0.000000 10 H 3.542763 4.205194 4.205275 5.019203 0.000000 11 C 3.531088 3.092291 4.591181 3.735078 4.549698 12 H 3.350845 2.644284 4.287764 3.458497 5.148980 13 C 3.813752 3.552811 4.912305 4.550199 3.734616 14 H 3.962643 3.686117 4.996200 5.149377 3.458246 15 O 4.277642 4.050792 5.304519 3.815157 5.124772 16 O 4.679694 4.660174 5.782011 5.125447 3.814505 17 C 4.916185 4.911618 5.986695 4.705941 4.705175 18 H 4.821838 5.050375 5.823599 4.438526 4.437683 19 H 5.970650 5.882911 7.044424 5.663566 5.662807 20 C 2.502223 3.223699 3.210636 2.126778 3.443946 21 H 3.500175 4.138752 4.125441 2.490965 4.302258 22 C 2.918382 3.703698 3.691152 3.443946 2.126778 23 H 4.004256 4.764987 4.751922 4.302258 2.490964 11 12 13 14 15 11 C 0.000000 12 H 1.067237 0.000000 13 C 1.345422 2.245036 0.000000 14 H 2.245036 2.899605 1.067237 0.000000 15 O 1.403599 2.064712 2.260539 3.321164 0.000000 16 O 2.260539 3.321165 1.403600 2.064714 2.333798 17 C 2.288919 3.259398 2.288920 3.259399 1.458329 18 H 2.975163 3.873994 2.975164 3.873996 2.083549 19 H 3.011988 3.920097 3.011989 3.920099 2.082242 20 C 3.474573 3.814268 3.747070 4.334711 3.373180 21 H 3.946906 4.324297 4.344852 5.080438 3.442854 22 C 3.746756 4.334344 3.474523 3.814414 3.845543 23 H 4.344367 5.079922 3.946722 4.324375 4.191745 16 17 18 19 20 16 O 0.000000 17 C 1.458329 0.000000 18 H 2.083551 1.098247 0.000000 19 H 2.082242 1.096838 1.868855 0.000000 20 C 3.846021 3.574705 2.989612 4.628060 0.000000 21 H 4.192484 3.565678 2.782885 4.500314 1.087738 22 C 3.373154 3.574384 2.989224 4.627762 1.461901 23 H 3.442650 3.565059 2.782112 4.499721 2.183348 21 22 23 21 H 0.000000 22 C 2.183347 0.000000 23 H 2.451489 1.087737 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7544751 0.8139603 0.7858004 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 363.7231981389 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) = -0.558176308278E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.49D-08 Max=6.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.36D-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 -0.000307555 -0.000000397 0.000152062 2 6 -0.000307653 0.000000314 0.000152134 3 6 -0.000251769 -0.000000555 0.000111800 4 1 -0.000016801 0.000000427 0.000012050 5 1 -0.000020304 0.000000015 0.000003947 6 6 -0.000250903 0.000000542 0.000111174 7 1 -0.000016568 -0.000000541 0.000012084 8 1 -0.000020153 0.000000060 0.000003721 9 1 -0.000027428 -0.000000175 0.000013936 10 1 -0.000027391 0.000000162 0.000013906 11 6 0.000428414 0.000000198 -0.000234650 12 1 0.000043542 -0.000001094 -0.000023469 13 6 0.000428312 -0.000000091 -0.000234594 14 1 0.000043518 0.000001099 -0.000023462 15 8 0.000406841 -0.000005057 -0.000186999 16 8 0.000406616 0.000005163 -0.000186904 17 6 0.000181561 0.000000040 -0.000049289 18 1 0.000003670 0.000000002 -0.000019374 19 1 0.000007097 0.000000002 0.000012548 20 6 -0.000322215 -0.000000180 0.000164559 21 1 -0.000029473 -0.000000155 0.000015255 22 6 -0.000321958 0.000000080 0.000164355 23 1 -0.000029400 0.000000141 0.000015210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428414 RMS 0.000150979 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006223216 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.05575 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509985 -1.420942 0.606732 2 6 0 -1.510871 1.421024 0.605438 3 6 0 -2.319133 -0.772241 -0.476665 4 1 0 -1.953923 -1.138521 -1.458561 5 1 0 -3.366087 -1.135036 -0.395063 6 6 0 -2.319383 0.770833 -0.477540 7 1 0 -1.953863 1.136126 -1.459693 8 1 0 -3.366489 1.133374 -0.396807 9 1 0 -1.512842 2.509640 0.586432 10 1 0 -1.511201 -2.509575 0.588659 11 6 0 1.120679 0.672327 -1.365918 12 1 0 0.653283 1.449081 -1.929140 13 6 0 1.120930 -0.673102 -1.365423 14 1 0 0.653820 -1.450444 -1.928071 15 8 0 1.955149 1.167032 -0.351552 16 8 0 1.955587 -1.166750 -0.350693 17 6 0 2.477738 0.000498 0.350504 18 1 0 2.071935 0.000799 1.371065 19 1 0 3.570305 0.000667 0.254012 20 6 0 -0.833064 0.731621 1.535000 21 1 0 -0.256729 1.226880 2.313282 22 6 0 -0.832557 -0.730271 1.535628 23 1 0 -0.255798 -1.224463 2.314273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841967 0.000000 3 C 1.499761 2.575781 0.000000 4 H 2.131262 3.317780 1.109802 0.000000 5 H 2.128486 3.313046 1.111032 1.767837 0.000000 6 C 2.575782 1.499761 1.543074 2.177521 2.175944 7 H 3.317489 2.131239 2.177528 2.274648 2.878540 8 H 3.313341 2.128511 2.175936 2.878224 2.268411 9 H 3.930635 1.088783 3.542742 4.205428 4.204939 10 H 1.088784 3.930635 2.192259 2.503377 2.509515 11 C 3.897886 3.372217 3.835343 3.569444 4.933578 12 H 4.398568 3.332932 3.984872 3.703329 5.018604 13 C 3.371998 3.898209 3.554399 3.111271 4.613925 14 H 3.332888 4.398850 3.377127 2.667968 4.313843 15 O 4.429794 3.604669 4.695309 4.671391 5.798014 16 O 3.604367 4.430247 4.294734 4.063549 5.321953 17 C 4.241235 4.241684 4.928621 4.920335 5.999633 18 H 3.928830 3.929341 4.826300 5.050976 5.829358 19 H 5.287223 5.287652 5.984710 5.894722 7.058658 20 C 2.439965 1.341187 2.918355 3.703399 3.691309 21 H 3.390269 2.127743 4.004222 4.764702 4.752040 22 C 1.341187 2.439966 2.502198 3.223244 3.210947 23 H 2.127742 3.390269 3.500170 4.138272 4.125821 6 7 8 9 10 6 C 0.000000 7 H 1.109805 0.000000 8 H 1.111029 1.767837 0.000000 9 H 2.192258 2.503531 2.509357 0.000000 10 H 3.542741 4.205096 4.205272 5.019215 0.000000 11 C 3.554286 3.110741 4.613721 3.758035 4.568551 12 H 3.376967 2.667495 4.313500 3.484965 5.166745 13 C 3.835236 3.568829 4.933407 4.569063 3.757550 14 H 3.984727 3.702665 5.018343 5.167147 3.484681 15 O 4.294703 4.063165 5.321938 3.835280 5.139749 16 O 4.695283 4.670858 5.798033 5.140432 3.834603 17 C 4.928635 4.919914 5.999739 4.719765 4.718985 18 H 4.826383 5.050664 5.829627 4.445285 4.444435 19 H 5.984710 5.894276 7.058733 5.678366 5.677588 20 C 2.502199 3.223042 3.211157 2.126789 3.443949 21 H 3.500173 4.138096 4.126007 2.491045 4.302223 22 C 2.918358 3.703068 3.691651 3.443949 2.126789 23 H 4.004225 4.764308 4.752447 4.302223 2.491043 11 12 13 14 15 11 C 0.000000 12 H 1.067251 0.000000 13 C 1.345429 2.245024 0.000000 14 H 2.245023 2.899525 1.067251 0.000000 15 O 1.403572 2.064750 2.260520 3.321152 0.000000 16 O 2.260521 3.321153 1.403573 2.064752 2.333782 17 C 2.288901 3.259418 2.288902 3.259419 1.458350 18 H 2.974376 3.873170 2.974377 3.873171 2.083542 19 H 3.012635 3.920852 3.012636 3.920854 2.082269 20 C 3.497992 3.837217 3.768791 4.354892 3.394524 21 H 3.967530 4.344610 4.363571 5.097670 3.463716 22 C 3.768472 4.354528 3.497925 3.837340 3.864261 23 H 4.363062 5.097138 3.967309 4.344647 4.208820 16 17 18 19 20 16 O 0.000000 17 C 1.458350 0.000000 18 H 2.083544 1.098281 0.000000 19 H 2.082269 1.096820 1.868936 0.000000 20 C 3.864741 3.591515 2.999999 4.643800 0.000000 21 H 4.209581 3.582432 2.795305 4.515572 1.087734 22 C 3.394476 3.591183 2.999603 4.643491 1.461892 23 H 3.463467 3.581779 2.794504 4.514940 2.183293 21 22 23 21 H 0.000000 22 C 2.183292 0.000000 23 H 2.451343 1.087734 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7516938 0.8066465 0.7795355 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 363.2149642749 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) = -0.559049586315E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.40D-08 Max=6.15D-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 -0.000264304 -0.000000340 0.000129918 2 6 -0.000264534 0.000000256 0.000130063 3 6 -0.000218061 -0.000000522 0.000096664 4 1 -0.000014970 0.000000340 0.000010388 5 1 -0.000017524 0.000000058 0.000003668 6 6 -0.000217027 0.000000525 0.000095911 7 1 -0.000014684 -0.000000481 0.000010441 8 1 -0.000017333 0.000000032 0.000003386 9 1 -0.000023467 -0.000000159 0.000011834 10 1 -0.000023404 0.000000143 0.000011788 11 6 0.000370455 0.000000218 -0.000201052 12 1 0.000037937 -0.000001107 -0.000019857 13 6 0.000370341 -0.000000106 -0.000200987 14 1 0.000037910 0.000001111 -0.000019849 15 8 0.000348396 -0.000004711 -0.000159468 16 8 0.000348137 0.000004814 -0.000159355 17 6 0.000158673 0.000000037 -0.000045213 18 1 0.000004285 0.000000004 -0.000017212 19 1 0.000005688 0.000000000 0.000010000 20 6 -0.000278072 -0.000000112 0.000141579 21 1 -0.000025423 -0.000000117 0.000013063 22 6 -0.000277695 0.000000016 0.000141288 23 1 -0.000025323 0.000000101 0.000013004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370455 RMS 0.000129970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006658657 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.31363 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519535 -1.420938 0.611441 2 6 0 -1.520432 1.421018 0.610157 3 6 0 -2.327083 -0.772239 -0.473127 4 1 0 -1.959994 -1.138452 -1.454385 5 1 0 -3.374134 -1.135094 -0.393350 6 6 0 -2.327287 0.770830 -0.474035 7 1 0 -1.959772 1.135994 -1.455529 8 1 0 -3.374476 1.133491 -0.395243 9 1 0 -1.522945 2.509643 0.591526 10 1 0 -1.521269 -2.509581 0.593724 11 6 0 1.134011 0.672332 -1.373342 12 1 0 0.668899 1.449047 -1.938533 13 6 0 1.134257 -0.673104 -1.372844 14 1 0 0.669422 -1.450405 -1.937457 15 8 0 1.964626 1.167027 -0.355849 16 8 0 1.965056 -1.166741 -0.354986 17 6 0 2.483618 0.000499 0.348923 18 1 0 2.072421 0.000801 1.367354 19 1 0 3.576656 0.000666 0.258091 20 6 0 -0.843144 0.731615 1.540085 21 1 0 -0.267674 1.226808 2.319043 22 6 0 -0.842620 -0.730269 1.540699 23 1 0 -0.266692 -1.224395 2.319996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841956 0.000000 3 C 1.499744 2.575765 0.000000 4 H 2.131065 3.317594 1.109835 0.000000 5 H 2.128580 3.313148 1.111011 1.767936 0.000000 6 C 2.575766 1.499744 1.543069 2.177463 2.175993 7 H 3.317239 2.131037 2.177472 2.274446 2.878625 8 H 3.313507 2.128610 2.175984 2.878239 2.268586 9 H 3.930634 1.088788 3.542721 4.205396 4.204877 10 H 1.088788 3.930633 2.192228 2.503443 2.509311 11 C 3.919497 3.397185 3.856986 3.585858 4.954851 12 H 4.419098 3.360026 4.007172 3.720299 5.040981 13 C 3.396948 3.919823 3.577735 3.130110 4.636640 14 H 3.359953 4.419374 3.403412 2.691562 4.339820 15 O 4.446639 3.625371 4.710974 4.682378 5.814081 16 O 3.625048 4.447092 4.311849 4.076211 5.339422 17 C 4.256129 4.256587 4.941228 4.928977 6.012803 18 H 3.936355 3.936871 4.831210 5.051779 5.835692 19 H 5.302545 5.302986 5.998849 5.906324 7.073034 20 C 2.439953 1.341178 2.918333 3.702884 3.691705 21 H 3.390224 2.127771 4.004193 4.764153 4.752447 22 C 1.341179 2.439953 2.502176 3.222680 3.211385 23 H 2.127770 3.390225 3.500170 4.137706 4.126308 6 7 8 9 10 6 C 0.000000 7 H 1.109839 0.000000 8 H 1.111007 1.767936 0.000000 9 H 2.192227 2.503630 2.509118 0.000000 10 H 3.542721 4.204990 4.205283 5.019225 0.000000 11 C 3.577575 3.129414 4.636356 3.780983 4.587421 12 H 3.403213 2.690949 4.339377 3.511444 5.184582 13 C 3.856823 3.585064 4.954610 4.587957 3.780457 14 H 4.006963 3.719459 5.040640 5.184999 3.511105 15 O 4.311782 4.075679 5.339353 3.855294 5.154668 16 O 4.710898 4.681672 5.814060 5.155370 3.854573 17 C 4.941202 4.928398 6.012880 4.733626 4.732816 18 H 4.831261 5.051327 5.835959 4.452286 4.451418 19 H 5.998809 5.905717 7.073074 5.693161 5.692348 20 C 2.502178 3.222434 3.211641 2.126800 3.443951 21 H 3.500172 4.137492 4.126533 2.491122 4.302189 22 C 2.918336 3.702478 3.692123 3.443951 2.126800 23 H 4.004196 4.763669 4.752944 4.302188 2.491120 11 12 13 14 15 11 C 0.000000 12 H 1.067266 0.000000 13 C 1.345436 2.245013 0.000000 14 H 2.245012 2.899452 1.067265 0.000000 15 O 1.403545 2.064785 2.260503 3.321143 0.000000 16 O 2.260503 3.321143 1.403546 2.064787 2.333768 17 C 2.288885 3.259440 2.288886 3.259441 1.458370 18 H 2.973715 3.872490 2.973716 3.872490 2.083538 19 H 3.013175 3.921481 3.013176 3.921485 2.082297 20 C 3.521465 3.860280 3.790581 4.375198 3.415805 21 H 3.988217 4.365033 4.382363 5.115018 3.484507 22 C 3.790250 4.374833 3.521370 3.860367 3.882944 23 H 4.381814 5.114459 3.987938 4.365008 4.225853 16 17 18 19 20 16 O 0.000000 17 C 1.458370 0.000000 18 H 2.083540 1.098311 0.000000 19 H 2.082296 1.096806 1.869008 0.000000 20 C 3.883431 3.608427 3.010721 4.659660 0.000000 21 H 4.226653 3.599280 2.807997 4.530985 1.087731 22 C 3.415725 3.608076 3.010311 4.659330 1.461884 23 H 3.484186 3.598570 2.807149 4.530294 2.183240 21 22 23 21 H 0.000000 22 C 2.183238 0.000000 23 H 2.451203 1.087730 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7489863 0.7994122 0.7733091 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 362.7100994817 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) = -0.559799058469E-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=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.98D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.31D-08 Max=6.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225316 -0.000000301 0.000110107 2 6 -0.000225718 0.000000214 0.000110353 3 6 -0.000187886 -0.000000472 0.000083293 4 1 -0.000013318 0.000000253 0.000008884 5 1 -0.000015062 0.000000094 0.000003446 6 6 -0.000186588 0.000000498 0.000082341 7 1 -0.000012956 -0.000000435 0.000008965 8 1 -0.000014812 0.000000017 0.000003082 9 1 -0.000019934 -0.000000143 0.000009981 10 1 -0.000019836 0.000000123 0.000009912 11 6 0.000318483 0.000000236 -0.000171143 12 1 0.000032931 -0.000001134 -0.000016633 13 6 0.000318337 -0.000000116 -0.000171054 14 1 0.000032902 0.000001136 -0.000016627 15 8 0.000295920 -0.000004470 -0.000135043 16 8 0.000295614 0.000004575 -0.000134905 17 6 0.000136647 0.000000037 -0.000040419 18 1 0.000004519 0.000000005 -0.000015337 19 1 0.000004231 -0.000000001 0.000008024 20 6 -0.000237711 -0.000000063 0.000120571 21 1 -0.000021705 -0.000000084 0.000011058 22 6 -0.000237173 -0.000000034 0.000120165 23 1 -0.000021568 0.000000064 0.000010979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318483 RMS 0.000111045 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 = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007285032 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.57151 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529056 -1.420935 0.616108 2 6 0 -1.529975 1.421011 0.614842 3 6 0 -2.335109 -0.772238 -0.469550 4 1 0 -1.966299 -1.138407 -1.450213 5 1 0 -3.382255 -1.135129 -0.391452 6 6 0 -2.335245 0.770826 -0.470509 7 1 0 -1.965825 1.135853 -1.451374 8 1 0 -3.382505 1.133617 -0.393578 9 1 0 -1.532990 2.509645 0.596556 10 1 0 -1.531250 -2.509587 0.598704 11 6 0 1.147405 0.672338 -1.380773 12 1 0 0.684630 1.449017 -1.947956 13 6 0 1.147643 -0.673105 -1.380271 14 1 0 0.685135 -1.450369 -1.946869 15 8 0 1.974055 1.167023 -0.360087 16 8 0 1.974474 -1.166733 -0.359219 17 6 0 2.489537 0.000501 0.347304 18 1 0 2.073124 0.000806 1.363642 19 1 0 3.583007 0.000664 0.261969 20 6 0 -0.853210 0.731609 1.545140 21 1 0 -0.278579 1.226738 2.324753 22 6 0 -0.852656 -0.730267 1.545732 23 1 0 -0.277515 -1.224331 2.325644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841947 0.000000 3 C 1.499728 2.575750 0.000000 4 H 2.130889 3.317446 1.109865 0.000000 5 H 2.128664 3.313219 1.110992 1.768026 0.000000 6 C 2.575751 1.499729 1.543064 2.177409 2.176039 7 H 3.316989 2.130852 2.177421 2.274260 2.878727 8 H 3.313680 2.128703 2.176027 2.878231 2.268747 9 H 3.930631 1.088792 3.542702 4.205390 4.204797 10 H 1.088792 3.930631 2.192199 2.503490 2.509136 11 C 3.941164 3.422185 3.878793 3.602606 4.976295 12 H 4.439759 3.387210 4.029700 3.737637 5.063602 13 C 3.421915 3.941502 3.601223 3.149290 4.659528 14 H 3.387087 4.440033 3.429899 2.715527 4.366046 15 O 4.463438 3.645988 4.726692 4.693588 5.830176 16 O 3.645628 4.463897 4.329008 4.089102 5.356919 17 C 4.271046 4.271523 4.953947 4.937879 6.026057 18 H 3.944091 3.944617 4.836394 5.052971 5.842248 19 H 5.317852 5.318317 6.013036 5.918095 7.087444 20 C 2.439941 1.341171 2.918314 3.702440 3.692041 21 H 3.390182 2.127799 4.004167 4.763683 4.752787 22 C 1.341171 2.439941 2.502157 3.222183 3.211770 23 H 2.127797 3.390182 3.500170 4.137205 4.126740 6 7 8 9 10 6 C 0.000000 7 H 1.109871 0.000000 8 H 1.110986 1.768027 0.000000 9 H 2.192198 2.503731 2.508889 0.000000 10 H 3.542701 4.204867 4.205319 5.019233 0.000000 11 C 3.600990 3.148338 4.659122 3.803951 4.606318 12 H 3.429641 2.714696 4.365450 3.537981 5.202513 13 C 3.878545 3.601537 4.975947 4.606901 3.803351 14 H 4.029396 3.736529 5.063140 5.202961 3.537548 15 O 4.328883 4.088342 5.356770 3.875199 5.169517 16 O 4.726541 4.692618 5.830096 5.170258 3.874399 17 C 4.953861 4.937056 6.026089 4.747490 4.746627 18 H 4.836399 5.052302 5.842514 4.459457 4.458554 19 H 6.012934 5.917241 7.087432 5.707921 5.707046 20 C 2.502159 3.221866 3.212097 2.126811 3.443955 21 H 3.500174 4.136930 4.127027 2.491197 4.302156 22 C 2.918317 3.701918 3.692577 3.443955 2.126811 23 H 4.004169 4.763059 4.753426 4.302156 2.491195 11 12 13 14 15 11 C 0.000000 12 H 1.067280 0.000000 13 C 1.345443 2.245005 0.000000 14 H 2.245004 2.899387 1.067280 0.000000 15 O 1.403518 2.064816 2.260487 3.321134 0.000000 16 O 2.260487 3.321135 1.403519 2.064819 2.333757 17 C 2.288872 3.259465 2.288873 3.259466 1.458389 18 H 2.973168 3.871939 2.973168 3.871938 2.083535 19 H 3.013620 3.922000 3.013622 3.922005 2.082324 20 C 3.544988 3.883470 3.812435 4.395640 3.436991 21 H 4.008954 4.385569 4.401217 5.132484 3.505181 22 C 3.812083 4.395268 3.544849 3.883504 3.901558 23 H 4.400600 5.131878 4.008582 4.385448 4.242793 16 17 18 19 20 16 O 0.000000 17 C 1.458390 0.000000 18 H 2.083538 1.098337 0.000000 19 H 2.082323 1.096794 1.869072 0.000000 20 C 3.902061 3.625368 3.021663 4.675557 0.000000 21 H 4.243661 3.616135 2.820842 4.546447 1.087727 22 C 3.436859 3.624984 3.021227 4.675191 1.461876 23 H 3.504748 3.615331 2.819913 4.545657 2.183189 21 22 23 21 H 0.000000 22 C 2.183188 0.000000 23 H 2.451070 1.087727 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463516 0.7922594 0.7671243 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 362.2087913401 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) = -0.560437189831E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.08D-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 -0.000190272 -0.000000284 0.000092444 2 6 -0.000190919 0.000000189 0.000092826 3 6 -0.000160984 -0.000000401 0.000071530 4 1 -0.000011843 0.000000162 0.000007519 5 1 -0.000012904 0.000000126 0.000003280 6 6 -0.000159269 0.000000463 0.000070266 7 1 -0.000011358 -0.000000408 0.000007643 8 1 -0.000012557 0.000000021 0.000002789 9 1 -0.000016796 -0.000000129 0.000008356 10 1 -0.000016649 0.000000101 0.000008253 11 6 0.000272057 0.000000259 -0.000144571 12 1 0.000028491 -0.000001180 -0.000013758 13 6 0.000271887 -0.000000125 -0.000144470 14 1 0.000028453 0.000001178 -0.000013749 15 8 0.000248901 -0.000004336 -0.000113428 16 8 0.000248533 0.000004446 -0.000113249 17 6 0.000115686 0.000000040 -0.000035231 18 1 0.000004473 0.000000011 -0.000013739 19 1 0.000002740 -0.000000004 0.000006507 20 6 -0.000201007 -0.000000031 0.000101496 21 1 -0.000018315 -0.000000056 0.000009241 22 6 -0.000200229 -0.000000071 0.000100914 23 1 -0.000018119 0.000000029 0.000009132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272057 RMS 0.000094058 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 = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008178433 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.82939 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538540 -1.420933 0.620728 2 6 0 -1.539500 1.421003 0.619494 3 6 0 -2.343243 -0.772238 -0.465912 4 1 0 -1.972912 -1.138400 -1.446037 5 1 0 -3.390480 -1.135128 -0.389297 6 6 0 -2.343266 0.770822 -0.466952 7 1 0 -1.972025 1.135690 -1.447223 8 1 0 -3.390583 1.133766 -0.391807 9 1 0 -1.542986 2.509646 0.601531 10 1 0 -1.541130 -2.509592 0.603591 11 6 0 1.160884 0.672345 -1.388231 12 1 0 0.700522 1.448992 -1.957446 13 6 0 1.161112 -0.673104 -1.387723 14 1 0 0.700999 -1.450335 -1.956342 15 8 0 1.983428 1.167021 -0.364263 16 8 0 1.983830 -1.166726 -0.363386 17 6 0 2.495446 0.000503 0.345684 18 1 0 2.073934 0.000813 1.359943 19 1 0 3.589315 0.000660 0.265748 20 6 0 -0.863237 0.731602 1.550148 21 1 0 -0.289409 1.226670 2.330386 22 6 0 -0.862630 -0.730268 1.550700 23 1 0 -0.288204 -1.224272 2.331172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841937 0.000000 3 C 1.499713 2.575736 0.000000 4 H 2.130732 3.317350 1.109893 0.000000 5 H 2.128736 3.313246 1.110974 1.768108 0.000000 6 C 2.575737 1.499714 1.543060 2.177359 2.176082 7 H 3.316724 2.130681 2.177376 2.274090 2.878860 8 H 3.313877 2.128790 2.176066 2.878181 2.268895 9 H 3.930628 1.088796 3.542684 4.205426 4.204682 10 H 1.088796 3.930628 2.192172 2.503513 2.508998 11 C 3.962905 3.447248 3.900821 3.619782 4.997974 12 H 4.460588 3.414542 4.052535 3.755447 5.086557 13 C 3.446917 3.963270 3.624923 3.168913 4.682660 14 H 3.414335 4.460869 3.456676 2.739985 4.392628 15 O 4.480175 3.666511 4.742482 4.705085 5.846315 16 O 3.666086 4.480653 4.346228 4.102285 5.374465 17 C 4.285927 4.286442 4.966763 4.947079 6.039369 18 H 3.951932 3.952481 4.841778 5.054532 5.848934 19 H 5.333088 5.333596 6.027267 5.930096 7.101876 20 C 2.439931 1.341164 2.918296 3.702081 3.692301 21 H 3.390142 2.127826 4.004142 4.763308 4.753042 22 C 1.341164 2.439931 2.502140 3.221759 3.212091 23 H 2.127824 3.390142 3.500172 4.136777 4.127108 6 7 8 9 10 6 C 0.000000 7 H 1.109901 0.000000 8 H 1.110967 1.768109 0.000000 9 H 2.192171 2.503842 2.508661 0.000000 10 H 3.542682 4.204711 4.205395 5.019238 0.000000 11 C 3.624572 3.167537 4.682053 3.826976 4.625252 12 H 3.456317 2.738794 4.391779 3.564643 5.220565 13 C 3.900437 3.618263 4.997455 4.625925 3.826242 14 H 4.052082 3.753903 5.085901 5.221076 3.564046 15 O 4.346009 4.101145 5.374184 3.894996 5.184277 16 O 4.742212 4.703681 5.846143 5.185095 3.894056 17 C 4.966579 4.945854 6.039331 4.761323 4.760361 18 H 4.841706 5.053506 5.849202 4.466715 4.465747 19 H 6.027065 5.928834 7.101780 5.722611 5.721623 20 C 2.502143 3.221325 3.212538 2.126822 3.443958 21 H 3.500176 4.136400 4.127499 2.491269 4.302125 22 C 2.918300 3.701365 3.693034 3.443958 2.126822 23 H 4.004145 4.762452 4.753916 4.302125 2.491267 11 12 13 14 15 11 C 0.000000 12 H 1.067295 0.000000 13 C 1.345450 2.245000 0.000000 14 H 2.244998 2.899328 1.067295 0.000000 15 O 1.403493 2.064845 2.260472 3.321128 0.000000 16 O 2.260472 3.321128 1.403493 2.064848 2.333747 17 C 2.288862 3.259491 2.288863 3.259493 1.458407 18 H 2.972723 3.871505 2.972723 3.871502 2.083536 19 H 3.013981 3.922420 3.013983 3.922428 2.082351 20 C 3.568563 3.906814 3.834354 4.416237 3.458042 21 H 4.029732 4.406233 4.420123 5.150078 3.525688 22 C 3.833960 4.415847 3.568351 3.906760 3.920055 23 H 4.419386 5.149384 4.029203 4.405950 4.259573 16 17 18 19 20 16 O 0.000000 17 C 1.458408 0.000000 18 H 2.083538 1.098360 0.000000 19 H 2.082350 1.096786 1.869129 0.000000 20 C 3.920593 3.642251 3.032689 4.691394 0.000000 21 H 4.260560 3.632898 2.833703 4.561834 1.087724 22 C 3.457825 3.641808 3.032207 4.690967 1.461870 23 H 3.525066 3.631934 2.832634 4.560876 2.183141 21 22 23 21 H 0.000000 22 C 2.183139 0.000000 23 H 2.450942 1.087723 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7437889 0.7851906 0.7609851 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 361.7112712133 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) = -0.560975565583E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.09D-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=9.73D-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 -0.000158859 -0.000000289 0.000076738 2 6 -0.000159895 0.000000177 0.000077337 3 6 -0.000137152 -0.000000308 0.000061266 4 1 -0.000010547 0.000000056 0.000006272 5 1 -0.000011037 0.000000162 0.000003184 6 6 -0.000134728 0.000000431 0.000059480 7 1 -0.000009859 -0.000000408 0.000006471 8 1 -0.000010528 0.000000042 0.000002478 9 1 -0.000014028 -0.000000118 0.000006940 10 1 -0.000013802 0.000000077 0.000006787 11 6 0.000230801 0.000000286 -0.000121042 12 1 0.000024582 -0.000001253 -0.000011182 13 6 0.000230590 -0.000000135 -0.000120897 14 1 0.000024536 0.000001243 -0.000011176 15 8 0.000206883 -0.000004305 -0.000094377 16 8 0.000206407 0.000004436 -0.000094146 17 6 0.000095919 0.000000050 -0.000029902 18 1 0.000004233 0.000000014 -0.000012426 19 1 0.000001207 -0.000000005 0.000005359 20 6 -0.000167838 -0.000000022 0.000084316 21 1 -0.000015247 -0.000000033 0.000007612 22 6 -0.000166681 -0.000000095 0.000083454 23 1 -0.000014958 -0.000000004 0.000007456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230801 RMS 0.000078871 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 = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009470844 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.08728 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.547967 -1.420932 0.625289 2 6 0 -1.549006 1.420995 0.624118 3 6 0 -2.351529 -0.772238 -0.462177 4 1 0 -1.979965 -1.138459 -1.441842 5 1 0 -3.398860 -1.135062 -0.386762 6 6 0 -2.351353 0.770817 -0.463362 7 1 0 -1.978341 1.135475 -1.443072 8 1 0 -3.398702 1.133968 -0.389958 9 1 0 -1.552954 2.509645 0.606470 10 1 0 -1.550881 -2.509597 0.608364 11 6 0 1.174483 0.672354 -1.395745 12 1 0 0.716638 1.448973 -1.967053 13 6 0 1.174694 -0.673103 -1.395226 14 1 0 0.717071 -1.450303 -1.965922 15 8 0 1.992730 1.167021 -0.368371 16 8 0 1.993107 -1.166719 -0.367478 17 6 0 2.501281 0.000506 0.344107 18 1 0 2.074716 0.000826 1.356274 19 1 0 3.595523 0.000653 0.269546 20 6 0 -0.873195 0.731594 1.555091 21 1 0 -0.300130 1.226604 2.335922 22 6 0 -0.872492 -0.730270 1.555572 23 1 0 -0.298667 -1.224218 2.336516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841928 0.000000 3 C 1.499700 2.575724 0.000000 4 H 2.130597 3.317336 1.109919 0.000000 5 H 2.128796 3.313195 1.110959 1.768182 0.000000 6 C 2.575725 1.499701 1.543056 2.177312 2.176123 7 H 3.316407 2.130522 2.177336 2.273935 2.879062 8 H 3.314131 2.128875 2.176100 2.878055 2.269032 9 H 3.930625 1.088800 3.542667 4.205542 4.204493 10 H 1.088800 3.930624 2.192147 2.503493 2.508913 11 C 3.984740 3.472420 3.923156 3.637542 5.019986 12 H 4.481632 3.442106 4.075792 3.773900 5.109978 13 C 3.471975 3.985165 3.648926 3.189139 4.706145 14 H 3.441749 4.481938 3.483867 2.765124 4.419730 15 O 4.496820 3.686927 4.758373 4.716978 5.862521 16 O 3.686382 4.497343 4.363536 4.115866 5.392094 17 C 4.300692 4.301281 4.979658 4.956654 6.052713 18 H 3.959743 3.960341 4.847272 5.056468 5.855634 19 H 5.348172 5.348764 6.041540 5.942431 7.116317 20 C 2.439922 1.341159 2.918280 3.701843 3.692449 21 H 3.390105 2.127852 4.004119 4.763073 4.753167 22 C 1.341159 2.439922 2.502124 3.221429 3.212328 23 H 2.127850 3.390105 3.500173 4.136436 4.127394 6 7 8 9 10 6 C 0.000000 7 H 1.109930 0.000000 8 H 1.110948 1.768184 0.000000 9 H 2.192146 2.503980 2.508414 0.000000 10 H 3.542664 4.204481 4.205550 5.019242 0.000000 11 C 3.648363 3.187008 4.705179 3.850119 4.644230 12 H 3.483325 2.763286 4.418425 3.591531 5.238768 13 C 3.922536 3.635227 5.019165 4.645077 3.849135 14 H 4.075082 3.771587 5.108983 5.239409 3.590635 15 O 4.363148 4.114047 5.391576 3.914694 5.198914 16 O 4.757896 4.714806 5.862189 5.199882 3.913494 17 C 4.979301 4.954712 6.052552 4.775085 4.773936 18 H 4.847066 5.054803 5.855907 4.473966 4.472868 19 H 6.041162 5.940441 7.116075 5.737192 5.735994 20 C 2.502128 3.220784 3.212990 2.126833 3.443961 21 H 3.500178 4.135878 4.127972 2.491338 4.302096 22 C 2.918285 3.700779 3.693535 3.443961 2.126833 23 H 4.004124 4.761800 4.754463 4.302096 2.491335 11 12 13 14 15 11 C 0.000000 12 H 1.067311 0.000000 13 C 1.345457 2.244996 0.000000 14 H 2.244994 2.899276 1.067311 0.000000 15 O 1.403467 2.064871 2.260458 3.321123 0.000000 16 O 2.260457 3.321123 1.403468 2.064875 2.333740 17 C 2.288855 3.259519 2.288855 3.259522 1.458425 18 H 2.972369 3.871177 2.972368 3.871171 2.083538 19 H 3.014268 3.922752 3.014270 3.922763 2.082378 20 C 3.592203 3.930356 3.856345 4.437020 3.478911 21 H 4.050557 4.427060 4.439083 5.167823 3.545977 22 C 3.855869 4.436589 3.591859 3.930150 3.938370 23 H 4.438122 5.166963 4.049744 4.426490 4.276089 16 17 18 19 20 16 O 0.000000 17 C 1.458426 0.000000 18 H 2.083541 1.098381 0.000000 19 H 2.082377 1.096779 1.869179 0.000000 20 C 3.938978 3.658969 3.043637 4.707052 0.000000 21 H 4.277301 3.649458 2.846425 4.577005 1.087720 22 C 3.478543 3.658418 3.043067 4.706513 1.461864 23 H 3.545013 3.648199 2.845094 4.575739 2.183096 21 22 23 21 H 0.000000 22 C 2.183094 0.000000 23 H 2.450823 1.087720 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7412967 0.7782101 0.7548965 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 361.2178638680 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 0.000001 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) = -0.561424968265E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.87D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 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 -0.000130742 -0.000000323 0.000062796 2 6 -0.000132433 0.000000178 0.000063764 3 6 -0.000116277 -0.000000180 0.000052466 4 1 -0.000009464 -0.000000084 0.000005127 5 1 -0.000009463 0.000000218 0.000003190 6 6 -0.000112565 0.000000407 0.000049730 7 1 -0.000008408 -0.000000458 0.000005455 8 1 -0.000008667 0.000000092 0.000002103 9 1 -0.000011615 -0.000000112 0.000005729 10 1 -0.000011252 0.000000048 0.000005485 11 6 0.000194373 0.000000327 -0.000100255 12 1 0.000021185 -0.000001363 -0.000008862 13 6 0.000194087 -0.000000137 -0.000100049 14 1 0.000021122 0.000001340 -0.000008857 15 8 0.000169443 -0.000004401 -0.000077709 16 8 0.000168802 0.000004566 -0.000077381 17 6 0.000077401 0.000000069 -0.000024642 18 1 0.000003872 0.000000023 -0.000011418 19 1 -0.000000393 -0.000000007 0.000004505 20 6 -0.000138141 -0.000000040 0.000069039 21 1 -0.000012510 -0.000000019 0.000006179 22 6 -0.000136297 -0.000000107 0.000067667 23 1 -0.000012057 -0.000000037 0.000005937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194373 RMS 0.000065360 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 = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011391823 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.34516 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557302 -1.420934 0.629770 2 6 0 -1.558506 1.420984 0.628727 3 6 0 -2.360046 -0.772240 -0.458282 4 1 0 -1.987714 -1.138656 -1.437607 5 1 0 -3.407487 -1.134859 -0.383600 6 6 0 -2.359481 0.770812 -0.459750 7 1 0 -1.984635 1.135134 -1.438918 8 1 0 -3.406819 1.134295 -0.388151 9 1 0 -1.562945 2.509641 0.611417 10 1 0 -1.560430 -2.509603 0.612975 11 6 0 1.188247 0.672365 -1.403354 12 1 0 0.733072 1.448959 -1.976854 13 6 0 1.188430 -0.673099 -1.402817 14 1 0 0.733427 -1.450270 -1.975671 15 8 0 2.001941 1.167024 -0.372399 16 8 0 2.002274 -1.166710 -0.371479 17 6 0 2.506953 0.000512 0.342631 18 1 0 2.075290 0.000851 1.352655 19 1 0 3.601548 0.000639 0.273519 20 6 0 -0.883059 0.731583 1.559958 21 1 0 -0.310731 1.226538 2.341359 22 6 0 -0.882163 -0.730276 1.560294 23 1 0 -0.308755 -1.224173 2.341571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841918 0.000000 3 C 1.499687 2.575711 0.000000 4 H 2.130489 3.317486 1.109941 0.000000 5 H 2.128836 3.312985 1.110946 1.768248 0.000000 6 C 2.575713 1.499689 1.543053 2.177265 2.176166 7 H 3.315956 2.130364 2.177305 2.273793 2.879422 8 H 3.314524 2.128965 2.176127 2.877763 2.269158 9 H 3.930622 1.088804 3.542650 4.205829 4.204138 10 H 1.088803 3.930619 2.192124 2.503388 2.508925 11 C 4.006686 3.497776 3.945939 3.656187 5.042492 12 H 4.502953 3.470037 4.099654 3.793312 5.134082 13 C 3.497100 4.007245 3.673372 3.210272 4.730167 14 H 3.469384 4.503327 3.511662 2.791277 4.447622 15 O 4.513321 3.707226 4.774416 4.729500 5.878834 16 O 3.706442 4.513948 4.380980 4.130063 5.409869 17 C 4.315219 4.315964 4.992623 4.966787 6.066059 18 H 3.967336 3.968038 4.852769 5.058857 5.862189 19 H 5.362976 5.363740 6.055864 5.955317 7.130760 20 C 2.439914 1.341154 2.918264 3.701817 3.692392 21 H 3.390071 2.127877 4.004097 4.763087 4.753051 22 C 1.341154 2.439913 2.502109 3.221246 3.212425 23 H 2.127874 3.390070 3.500174 4.136231 4.127551 6 7 8 9 10 6 C 0.000000 7 H 1.109959 0.000000 8 H 1.110929 1.768253 0.000000 9 H 2.192121 2.504190 2.508104 0.000000 10 H 3.542646 4.204084 4.205876 5.019245 0.000000 11 C 3.672391 3.206649 4.728493 3.873492 4.663232 12 H 3.510750 2.788151 4.445411 3.618823 5.257145 13 C 3.944861 3.652308 5.041084 4.664444 3.872001 14 H 4.098451 3.789496 5.132430 5.258065 3.617327 15 O 4.380252 4.126895 5.408881 3.934327 5.213351 16 O 4.773541 4.725818 5.878196 5.214636 3.932604 17 C 4.991929 4.963430 6.065657 4.788741 4.787208 18 H 4.852303 5.055934 5.862475 4.481095 4.479728 19 H 6.055140 5.951887 7.130231 5.751631 5.750005 20 C 2.502115 3.220183 3.213513 2.126844 3.443965 21 H 3.500182 4.135311 4.128497 2.491404 4.302070 22 C 2.918272 3.700063 3.694178 3.443965 2.126844 23 H 4.004104 4.760988 4.755182 4.302069 2.491398 11 12 13 14 15 11 C 0.000000 12 H 1.067326 0.000000 13 C 1.345464 2.244994 0.000000 14 H 2.244992 2.899230 1.067327 0.000000 15 O 1.403443 2.064895 2.260444 3.321119 0.000000 16 O 2.260443 3.321118 1.403443 2.064900 2.333734 17 C 2.288850 3.259549 2.288851 3.259553 1.458443 18 H 2.972097 3.870942 2.972096 3.870931 2.083543 19 H 3.014489 3.923005 3.014492 3.923024 2.082405 20 C 3.615942 3.954180 3.878432 4.458047 3.499548 21 H 4.071477 4.448141 4.458134 5.185781 3.566017 22 C 3.877784 4.457517 3.615335 3.953678 3.956400 23 H 4.456719 5.184577 4.070097 4.447005 4.292176 16 17 18 19 20 16 O 0.000000 17 C 1.458444 0.000000 18 H 2.083547 1.098399 0.000000 19 H 2.082403 1.096775 1.869224 0.000000 20 C 3.957160 3.675395 3.054304 4.722384 0.000000 21 H 4.293847 3.665706 2.858836 4.591810 1.087717 22 C 3.498885 3.674623 3.053553 4.721619 1.461859 23 H 3.564380 3.663854 2.856976 4.589932 2.183055 21 22 23 21 H 0.000000 22 C 2.183052 0.000000 23 H 2.450712 1.087716 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388722 0.7713246 0.7488667 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 360.7290911152 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 0.000001 0.000025 0.000001 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) = -0.561795470085E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-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=1.41D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 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 -0.000105502 -0.000000383 0.000050369 2 6 -0.000108467 0.000000172 0.000052068 3 6 -0.000098484 0.000000006 0.000045249 4 1 -0.000008698 -0.000000295 0.000004082 5 1 -0.000008196 0.000000343 0.000003399 6 6 -0.000092192 0.000000418 0.000040617 7 1 -0.000006904 -0.000000622 0.000004649 8 1 -0.000006837 0.000000186 0.000001549 9 1 -0.000009566 -0.000000121 0.000004727 10 1 -0.000008935 0.000000016 0.000004303 11 6 0.000162492 0.000000392 -0.000081942 12 1 0.000018292 -0.000001537 -0.000006736 13 6 0.000162087 -0.000000137 -0.000081621 14 1 0.000018201 0.000001478 -0.000006741 15 8 0.000136221 -0.000004647 -0.000063302 16 8 0.000135243 0.000004896 -0.000062789 17 6 0.000060129 0.000000115 -0.000019623 18 1 0.000003459 0.000000036 -0.000010766 19 1 -0.000002122 -0.000000008 0.000003885 20 6 -0.000111947 -0.000000098 0.000055752 21 1 -0.000010144 -0.000000020 0.000004957 22 6 -0.000108766 -0.000000120 0.000053373 23 1 -0.000009364 -0.000000072 0.000004542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162492 RMS 0.000053419 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 = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014376092 at pt 385 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 11.60303 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001296 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 -0.05003 -11.60303 2 -0.04999 -11.34516 3 -0.04994 -11.08728 4 -0.04989 -10.82939 5 -0.04983 -10.57151 6 -0.04975 -10.31363 7 -0.04966 -10.05575 8 -0.04956 -9.79787 9 -0.04945 -9.53999 10 -0.04931 -9.28211 11 -0.04916 -9.02424 12 -0.04899 -8.76636 13 -0.04880 -8.50848 14 -0.04858 -8.25061 15 -0.04833 -7.99273 16 -0.04806 -7.73486 17 -0.04775 -7.47699 18 -0.04741 -7.21913 19 -0.04703 -6.96126 20 -0.04661 -6.70341 21 -0.04614 -6.44556 22 -0.04562 -6.18772 23 -0.04504 -5.92989 24 -0.04440 -5.67206 25 -0.04368 -5.41424 26 -0.04288 -5.15641 27 -0.04198 -4.89858 28 -0.04098 -4.64075 29 -0.03985 -4.38291 30 -0.03860 -4.12507 31 -0.03720 -3.86723 32 -0.03565 -3.60938 33 -0.03392 -3.35152 34 -0.03201 -3.09367 35 -0.02990 -2.83582 36 -0.02759 -2.57797 37 -0.02507 -2.32013 38 -0.02234 -2.06229 39 -0.01940 -1.80446 40 -0.01626 -1.54665 41 -0.01298 -1.28884 42 -0.00961 -1.03106 43 -0.00630 -0.77328 44 -0.00328 -0.51552 45 -0.00096 -0.25777 46 0.00000 0.00000 47 -0.00122 0.25787 48 -0.00505 0.51569 49 -0.01118 0.77352 50 -0.01890 1.03134 51 -0.02759 1.28916 52 -0.03682 1.54699 53 -0.04627 1.80481 54 -0.05571 2.06265 55 -0.06492 2.32049 56 -0.07369 2.57832 57 -0.08184 2.83616 58 -0.08915 3.09398 59 -0.09539 3.35176 60 -0.10036 3.60942 61 -0.10389 3.86661 62 -0.10601 4.12183 63 -0.10712 4.37500 64 -0.10767 4.63004 65 -0.10785 4.87031 66 -0.10790 5.12143 -------------------------------------------------------------------------- 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 -1.557302 -1.420934 0.629770 2 6 0 -1.558506 1.420984 0.628727 3 6 0 -2.360046 -0.772240 -0.458282 4 1 0 -1.987714 -1.138656 -1.437607 5 1 0 -3.407487 -1.134859 -0.383600 6 6 0 -2.359481 0.770812 -0.459750 7 1 0 -1.984635 1.135134 -1.438918 8 1 0 -3.406819 1.134295 -0.388151 9 1 0 -1.562945 2.509641 0.611417 10 1 0 -1.560430 -2.509603 0.612975 11 6 0 1.188247 0.672365 -1.403354 12 1 0 0.733072 1.448959 -1.976854 13 6 0 1.188430 -0.673099 -1.402817 14 1 0 0.733427 -1.450270 -1.975671 15 8 0 2.001941 1.167024 -0.372399 16 8 0 2.002274 -1.166710 -0.371479 17 6 0 2.506953 0.000512 0.342631 18 1 0 2.075290 0.000851 1.352655 19 1 0 3.601548 0.000639 0.273519 20 6 0 -0.883059 0.731583 1.559958 21 1 0 -0.310731 1.226538 2.341359 22 6 0 -0.882163 -0.730276 1.560294 23 1 0 -0.308755 -1.224173 2.341571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841918 0.000000 3 C 1.499687 2.575711 0.000000 4 H 2.130489 3.317486 1.109941 0.000000 5 H 2.128836 3.312985 1.110946 1.768248 0.000000 6 C 2.575713 1.499689 1.543053 2.177265 2.176166 7 H 3.315956 2.130364 2.177305 2.273793 2.879422 8 H 3.314524 2.128965 2.176127 2.877763 2.269158 9 H 3.930622 1.088804 3.542650 4.205829 4.204138 10 H 1.088803 3.930619 2.192124 2.503388 2.508925 11 C 4.006686 3.497776 3.945939 3.656187 5.042492 12 H 4.502953 3.470037 4.099654 3.793312 5.134082 13 C 3.497100 4.007245 3.673372 3.210272 4.730167 14 H 3.469384 4.503327 3.511662 2.791277 4.447622 15 O 4.513321 3.707226 4.774416 4.729500 5.878834 16 O 3.706442 4.513948 4.380980 4.130063 5.409869 17 C 4.315219 4.315964 4.992623 4.966787 6.066059 18 H 3.967336 3.968038 4.852769 5.058857 5.862189 19 H 5.362976 5.363740 6.055864 5.955317 7.130760 20 C 2.439914 1.341154 2.918264 3.701817 3.692392 21 H 3.390071 2.127877 4.004097 4.763087 4.753051 22 C 1.341154 2.439913 2.502109 3.221246 3.212425 23 H 2.127874 3.390070 3.500174 4.136231 4.127551 6 7 8 9 10 6 C 0.000000 7 H 1.109959 0.000000 8 H 1.110929 1.768253 0.000000 9 H 2.192121 2.504190 2.508104 0.000000 10 H 3.542646 4.204084 4.205876 5.019245 0.000000 11 C 3.672391 3.206649 4.728493 3.873492 4.663232 12 H 3.510750 2.788151 4.445411 3.618823 5.257145 13 C 3.944861 3.652308 5.041084 4.664444 3.872001 14 H 4.098451 3.789496 5.132430 5.258065 3.617327 15 O 4.380252 4.126895 5.408881 3.934327 5.213351 16 O 4.773541 4.725818 5.878196 5.214636 3.932604 17 C 4.991929 4.963430 6.065657 4.788741 4.787208 18 H 4.852303 5.055934 5.862475 4.481095 4.479728 19 H 6.055140 5.951887 7.130231 5.751631 5.750005 20 C 2.502115 3.220183 3.213513 2.126844 3.443965 21 H 3.500182 4.135311 4.128497 2.491404 4.302070 22 C 2.918272 3.700063 3.694178 3.443965 2.126844 23 H 4.004104 4.760988 4.755182 4.302069 2.491398 11 12 13 14 15 11 C 0.000000 12 H 1.067326 0.000000 13 C 1.345464 2.244994 0.000000 14 H 2.244992 2.899230 1.067327 0.000000 15 O 1.403443 2.064895 2.260444 3.321119 0.000000 16 O 2.260443 3.321118 1.403443 2.064900 2.333734 17 C 2.288850 3.259549 2.288851 3.259553 1.458443 18 H 2.972097 3.870942 2.972096 3.870931 2.083543 19 H 3.014489 3.923005 3.014492 3.923024 2.082405 20 C 3.615942 3.954180 3.878432 4.458047 3.499548 21 H 4.071477 4.448141 4.458134 5.185781 3.566017 22 C 3.877784 4.457517 3.615335 3.953678 3.956400 23 H 4.456719 5.184577 4.070097 4.447005 4.292176 16 17 18 19 20 16 O 0.000000 17 C 1.458444 0.000000 18 H 2.083547 1.098399 0.000000 19 H 2.082403 1.096775 1.869224 0.000000 20 C 3.957160 3.675395 3.054304 4.722384 0.000000 21 H 4.293847 3.665706 2.858836 4.591810 1.087717 22 C 3.498885 3.674623 3.053553 4.721619 1.461859 23 H 3.564380 3.663854 2.856976 4.589932 2.183055 21 22 23 21 H 0.000000 22 C 2.183052 0.000000 23 H 2.450712 1.087716 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388722 0.7713246 0.7488667 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 Alpha occ. eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 Alpha occ. eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58865 -0.57864 Alpha occ. eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 Alpha occ. eigenvalues -- -0.49019 -0.48527 -0.46285 -0.46276 -0.45723 Alpha occ. eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 Alpha virt. eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 Alpha virt. eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 Alpha virt. eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19427 Alpha virt. eigenvalues -- 0.20493 0.20647 0.21213 0.21676 0.21719 Alpha virt. eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 Alpha virt. eigenvalues -- 0.24238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127558 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.127563 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254887 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.866650 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861607 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254868 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866635 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861645 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866070 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866067 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.021494 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814851 13 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.021468 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.814846 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.396644 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.396651 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.797009 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867524 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 0.869915 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.163043 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859978 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.163049 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859979 Mulliken charges: 1 1 C -0.127558 2 C -0.127563 3 C -0.254887 4 H 0.133350 5 H 0.138393 6 C -0.254868 7 H 0.133365 8 H 0.138355 9 H 0.133930 10 H 0.133933 11 C -0.021494 12 H 0.185149 13 C -0.021468 14 H 0.185154 15 O -0.396644 16 O -0.396651 17 C 0.202991 18 H 0.132476 19 H 0.130085 20 C -0.163043 21 H 0.140022 22 C -0.163049 23 H 0.140021 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006375 2 C 0.006367 3 C 0.016855 6 C 0.016853 11 C 0.163655 13 C 0.163686 15 O -0.396644 16 O -0.396651 17 C 0.465552 20 C -0.023021 22 C -0.023028 APT charges: 1 1 C -0.127558 2 C -0.127563 3 C -0.254887 4 H 0.133350 5 H 0.138393 6 C -0.254868 7 H 0.133365 8 H 0.138355 9 H 0.133930 10 H 0.133933 11 C -0.021494 12 H 0.185149 13 C -0.021468 14 H 0.185154 15 O -0.396644 16 O -0.396651 17 C 0.202991 18 H 0.132476 19 H 0.130085 20 C -0.163043 21 H 0.140022 22 C -0.163049 23 H 0.140021 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006375 2 C 0.006367 3 C 0.016855 6 C 0.016853 11 C 0.163655 13 C 0.163686 15 O -0.396644 16 O -0.396651 17 C 0.465552 20 C -0.023021 22 C -0.023028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8726 Y= -0.0007 Z= -0.8205 Tot= 1.1978 N-N= 3.607290911152D+02 E-N=-6.454712626953D+02 KE=-3.713612773710D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.450 0.000 77.951 24.594 -0.003 53.049 This type of calculation cannot be archived. ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 7 minutes 20.2 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Wed Nov 15 17:04:46 2017.