Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/85018/Gau-12220.inp" -scrdir="/home/scan-user-1/run/85018/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12221. 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 5-Dec-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5948382.cx1b/rwf -------------------------------------------------------------------- # irc=(forward,maxpoints=100,calcall,reverse) ram1 geom=connectivity -------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=3,26=1,38=1,42=100,44=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=700000,71=2,116=1,140=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=10,22=3,26=1,42=100,44=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=700000,71=2,116=1,135=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=10,22=3,26=1,42=100,44=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; ------ daendo ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.84455 -0.69719 1.43633 C 1.30226 -1.35713 0.29808 C 2.40189 -0.76281 -0.51389 C 2.40203 0.76015 -0.51636 C 1.30417 1.35743 0.29583 C 0.84556 0.70004 1.43514 H 3.37689 1.12885 -0.08993 H 2.35226 1.1413 -1.57095 H 3.37569 -1.13027 -0.08396 H 2.35443 -1.14741 -1.5673 H 1.15149 -2.44414 0.19371 H 0.34646 -1.25191 2.24602 H 0.34837 1.25686 2.24393 H 1.15484 2.44445 0.18953 C -1.46683 -1.13962 -0.24341 C -0.27705 -0.70438 -1.02626 C -0.27726 0.70411 -1.02678 C -1.46658 1.13961 -0.2435 O -2.15471 0.00011 0.21818 O -1.94931 -2.21955 0.05787 O -1.94871 2.21961 0.05817 H 0.14257 -1.34915 -1.8026 H 0.14235 1.34876 -1.8032 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 = 100 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 0.844551 -0.697193 1.436333 2 6 0 1.302260 -1.357132 0.298080 3 6 0 2.401887 -0.762811 -0.513891 4 6 0 2.402030 0.760154 -0.516360 5 6 0 1.304173 1.357434 0.295826 6 6 0 0.845562 0.700042 1.435136 7 1 0 3.376885 1.128846 -0.089934 8 1 0 2.352258 1.141296 -1.570946 9 1 0 3.375685 -1.130269 -0.083959 10 1 0 2.354433 -1.147406 -1.567296 11 1 0 1.151489 -2.444144 0.193711 12 1 0 0.346461 -1.251907 2.246016 13 1 0 0.348365 1.256860 2.243928 14 1 0 1.154837 2.444449 0.189529 15 6 0 -1.466829 -1.139620 -0.243408 16 6 0 -0.277047 -0.704384 -1.026258 17 6 0 -0.277261 0.704112 -1.026782 18 6 0 -1.466583 1.139614 -0.243503 19 8 0 -2.154706 0.000112 0.218183 20 8 0 -1.949309 -2.219545 0.057866 21 8 0 -1.948710 2.219605 0.058165 22 1 0 0.142571 -1.349154 -1.802596 23 1 0 0.142349 1.348762 -1.803198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393067 0.000000 3 C 2.496593 1.490535 0.000000 4 C 2.891818 2.521053 1.522967 0.000000 5 C 2.394473 2.714568 2.521122 1.490530 0.000000 6 C 1.397236 2.394459 2.891504 2.496907 1.393024 7 H 3.475144 3.261090 2.169960 1.126106 2.120660 8 H 3.833660 3.292096 2.178406 1.122452 2.151752 9 H 2.984205 2.120498 1.126121 2.169948 3.259458 10 H 3.391788 2.151902 1.122420 2.178421 3.293705 11 H 2.165677 1.102370 2.211578 3.512204 3.806013 12 H 1.100631 2.172344 3.475784 3.988041 3.395455 13 H 2.171804 3.395467 3.987680 3.476125 2.172277 14 H 3.394217 3.805987 3.512328 2.211474 1.102362 15 C 2.891323 2.829907 3.896423 4.318763 3.768886 16 C 2.705991 2.161981 2.728117 3.095532 2.915348 17 C 3.047795 2.915283 3.097217 2.728053 2.162650 18 C 3.396623 3.767432 4.319420 3.896743 2.831150 19 O 3.311445 3.714715 4.677662 4.677720 3.716476 20 O 3.467475 3.372560 4.624055 5.304950 4.841131 21 O 4.267243 4.839361 5.305634 4.624826 3.373584 22 H 3.377646 2.399538 2.666283 3.347945 3.616395 23 H 3.895328 3.616991 3.350607 2.666190 2.399127 6 7 8 9 10 6 C 0.000000 7 H 2.986186 0.000000 8 H 3.391367 1.800948 0.000000 9 H 3.472637 2.259123 2.901472 0.000000 10 H 3.834626 2.899884 2.288706 1.800983 0.000000 11 H 3.394206 4.218898 4.172678 2.598156 2.495947 12 H 2.171804 4.506453 4.931515 3.823582 4.310942 13 H 1.100634 3.825602 4.310708 4.503566 4.932569 14 H 2.165674 2.597385 2.496257 4.217294 4.174552 15 C 3.398385 5.350800 4.642237 4.845147 4.044105 16 C 3.048134 4.193883 3.258292 3.796282 2.722807 17 C 2.705880 3.796165 2.720591 4.194983 3.262834 18 C 2.890859 4.845914 4.042976 5.350269 4.645756 19 O 3.312474 5.653979 4.981567 5.652811 4.983680 20 O 4.269914 6.293005 5.696645 5.437113 4.723646 21 O 3.465989 5.438166 4.723884 6.292141 5.700520 22 H 3.895678 4.419783 3.337472 3.668058 2.233473 23 H 3.376707 3.666860 2.231744 4.422198 3.343624 11 12 13 14 15 11 H 0.000000 12 H 2.506283 0.000000 13 H 4.306487 2.508769 0.000000 14 H 4.888596 4.306467 2.506256 0.000000 15 C 2.957777 3.081860 3.901908 4.461627 0.000000 16 C 2.560430 3.375844 3.864160 3.666549 1.489250 17 C 3.666394 3.863450 3.375571 2.561072 2.329827 18 C 4.459684 3.899257 3.081411 2.960060 2.279234 19 O 4.111680 3.454779 3.456649 4.114448 1.408982 20 O 3.111888 3.315853 4.705695 5.604096 1.220570 21 O 5.601800 4.701691 3.313758 3.114453 3.406985 22 H 2.490414 4.054909 4.817470 4.402802 2.250587 23 H 4.403651 4.816770 4.053408 2.489302 3.348797 16 17 18 19 20 16 C 0.000000 17 C 1.408496 0.000000 18 C 2.329813 1.489186 0.000000 19 O 2.360202 2.360160 1.408947 0.000000 20 O 2.503497 3.538358 3.407022 2.234897 0.000000 21 O 3.538381 2.503512 1.220586 2.234768 4.439150 22 H 1.092936 2.234737 3.348748 3.343882 2.931699 23 H 2.234936 1.092917 2.250567 3.343845 4.535571 21 22 23 21 O 0.000000 22 H 4.535629 0.000000 23 H 2.931820 2.697916 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2578840 0.8583168 0.6510527 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6399788100 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.515046438837E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.14D-04 Max=7.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.93D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.83D-05 Max=4.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.45D-06 Max=8.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.45D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.10D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=7.87D-08 Max=1.32D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=2.10D-08 Max=2.69D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.83D-09 Max=3.63D-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 -- -1.55279 -1.45884 -1.44113 -1.36645 -1.22985 Alpha occ. eigenvalues -- -1.19320 -1.18304 -0.97000 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64368 -0.62921 -0.60027 -0.58564 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47293 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36842 -0.34506 Alpha virt. eigenvalues -- -0.03568 -0.02015 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150398 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083444 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140034 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140052 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083319 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150403 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.900597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909908 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900623 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909876 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861253 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847269 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847263 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861275 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678888 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206784 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.207052 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678870 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258659 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265283 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265304 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826743 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826705 Mulliken charges: 1 1 C -0.150398 2 C -0.083444 3 C -0.140034 4 C -0.140052 5 C -0.083319 6 C -0.150403 7 H 0.099403 8 H 0.090092 9 H 0.099377 10 H 0.090124 11 H 0.138747 12 H 0.152731 13 H 0.152737 14 H 0.138725 15 C 0.321112 16 C -0.206784 17 C -0.207052 18 C 0.321130 19 O -0.258659 20 O -0.265283 21 O -0.265304 22 H 0.173257 23 H 0.173295 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002333 2 C 0.055303 3 C 0.049467 4 C 0.049444 5 C 0.055406 6 C 0.002334 15 C 0.321112 16 C -0.033527 17 C -0.033757 18 C 0.321130 19 O -0.258659 20 O -0.265283 21 O -0.265304 APT charges: 1 1 C -0.150398 2 C -0.083444 3 C -0.140034 4 C -0.140052 5 C -0.083319 6 C -0.150403 7 H 0.099403 8 H 0.090092 9 H 0.099377 10 H 0.090124 11 H 0.138747 12 H 0.152731 13 H 0.152737 14 H 0.138725 15 C 0.321112 16 C -0.206784 17 C -0.207052 18 C 0.321130 19 O -0.258659 20 O -0.265283 21 O -0.265304 22 H 0.173257 23 H 0.173295 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002333 2 C 0.055303 3 C 0.049467 4 C 0.049444 5 C 0.055406 6 C 0.002334 15 C 0.321112 16 C -0.033527 17 C -0.033757 18 C 0.321130 19 O -0.258659 20 O -0.265283 21 O -0.265304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= -0.0002 Z= -1.9283 Tot= 6.1664 N-N= 4.686399788100D+02 E-N=-8.394830294233D+02 KE=-4.711741170802D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.322 0.022 116.024 0.798 -0.011 72.221 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001829 0.000002132 0.000027343 2 6 0.000014485 -0.000003900 0.000001415 3 6 -0.000013033 0.000001522 -0.000004150 4 6 -0.000013194 0.000007361 -0.000009125 5 6 -0.000013309 -0.000014818 -0.000018127 6 6 0.000029877 0.000000540 0.000029886 7 1 -0.000001949 0.000000260 0.000005244 8 1 0.000008923 -0.000000836 0.000005172 9 1 0.000002184 -0.000002851 -0.000007138 10 1 -0.000007545 0.000001896 0.000000802 11 1 0.000005299 0.000000832 -0.000004752 12 1 -0.000002786 -0.000000085 -0.000000047 13 1 -0.000000686 0.000000082 0.000002075 14 1 0.000004116 0.000002825 0.000005058 15 6 -0.000002080 0.000012049 0.000004805 16 6 -0.000029811 0.000005378 -0.000038237 17 6 0.000050719 0.000005775 0.000022953 18 6 -0.000038053 0.000042444 -0.000000634 19 8 0.000007187 -0.000045616 0.000002785 20 8 -0.000005542 0.000011222 -0.000002837 21 8 0.000009574 -0.000012735 -0.000020453 22 1 0.000011364 -0.000005006 0.000011017 23 1 -0.000013910 -0.000008471 -0.000013055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050719 RMS 0.000015694 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 0.2589 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.925449 -0.692446 1.428020 2 6 0 1.371675 -1.353198 0.273366 3 6 0 2.484462 -0.762890 -0.525310 4 6 0 2.484608 0.760203 -0.527782 5 6 0 1.373589 1.353471 0.271142 6 6 0 0.926453 0.695270 1.426835 7 1 0 3.456505 1.130135 -0.097005 8 1 0 2.438478 1.140636 -1.583017 9 1 0 3.455286 -1.131577 -0.091024 10 1 0 2.440651 -1.146783 -1.579355 11 1 0 1.230275 -2.442896 0.180863 12 1 0 0.439858 -1.254638 2.240112 13 1 0 0.441746 1.259546 2.238016 14 1 0 1.233603 2.443172 0.176673 15 6 0 -1.383639 -1.139643 -0.255080 16 6 0 -0.182958 -0.710804 -1.025393 17 6 0 -0.183177 0.710498 -1.025942 18 6 0 -1.383387 1.139607 -0.255175 19 8 0 -2.071893 0.000098 0.205376 20 8 0 -1.867591 -2.219314 0.046321 21 8 0 -1.866991 2.219344 0.046619 22 1 0 0.209641 -1.342960 -1.827675 23 1 0 0.209411 1.342518 -1.828303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403188 0.000000 3 C 2.500196 1.491524 0.000000 4 C 2.892460 2.519310 1.523095 0.000000 5 C 2.392691 2.706671 2.519396 1.491513 0.000000 6 C 1.387717 2.392684 2.892144 2.500519 1.403135 7 H 3.471850 3.263531 2.170681 1.125612 2.126958 8 H 3.836116 3.286858 2.178135 1.122666 2.148765 9 H 2.983354 2.126812 1.125626 2.170669 3.261915 10 H 3.398023 2.148929 1.122633 2.178149 3.288500 11 H 2.170805 1.102721 2.212258 3.512175 3.800144 12 H 1.100614 2.178551 3.474159 3.987709 3.398666 13 H 2.168025 3.398683 3.987343 3.474517 2.178473 14 H 3.390121 3.800110 3.512301 2.212161 1.102709 15 C 2.892179 2.813648 3.895789 4.318230 3.754309 16 C 2.692237 2.125166 2.714392 3.086646 2.892243 17 C 3.036319 2.892163 3.088333 2.714353 2.125879 18 C 3.394155 3.752839 4.318880 3.896107 2.814901 19 O 3.310368 3.700567 4.677224 4.677284 3.702336 20 O 3.470086 3.360737 4.624749 5.305540 4.829140 21 O 4.264330 4.827362 5.306220 4.625521 3.361771 22 H 3.396336 2.401000 2.684669 3.359835 3.609785 23 H 3.906076 3.610368 3.362498 2.684579 2.400645 6 7 8 9 10 6 C 0.000000 7 H 2.985358 0.000000 8 H 3.397614 1.801310 0.000000 9 H 3.469332 2.261721 2.902222 0.000000 10 H 3.837074 2.900634 2.287424 1.801345 0.000000 11 H 3.390110 4.218988 4.172857 2.596951 2.498657 12 H 2.168025 4.499935 4.934383 3.813416 4.313135 13 H 1.100618 3.815474 4.312930 4.497034 4.935419 14 H 2.170808 2.596201 2.498967 4.217389 4.174731 15 C 3.395919 5.348259 4.644531 4.841712 4.047092 16 C 3.036653 4.182899 3.257407 3.779803 2.716666 17 C 2.692141 3.779722 2.714485 4.183984 3.261937 18 C 2.891705 4.842485 4.045964 5.347708 4.648043 19 O 3.311391 5.650806 4.984238 5.649624 4.986347 20 O 4.267002 6.291689 5.699671 5.434616 4.728012 21 O 3.468591 5.435680 4.728255 6.290807 5.703541 22 H 3.906410 4.433232 3.346017 3.687119 2.253343 23 H 3.395439 3.685935 2.251591 4.435650 3.352167 11 12 13 14 15 11 H 0.000000 12 H 2.505439 0.000000 13 H 4.308333 2.514185 0.000000 14 H 4.886071 4.308318 2.505422 0.000000 15 C 2.953144 3.092628 3.911989 4.457906 0.000000 16 C 2.540162 3.368558 3.862949 3.660488 1.489605 17 C 3.660344 3.862258 3.368293 2.540808 2.336313 18 C 4.455973 3.909360 3.092167 2.955404 2.279250 19 O 4.107692 3.467479 3.469325 4.110443 1.408801 20 O 3.108837 3.326807 4.715828 5.601176 1.220959 21 O 5.598889 4.711848 3.324710 3.111382 3.406969 22 H 2.507145 4.075253 4.832882 4.404623 2.247873 23 H 4.405482 4.832218 4.073796 2.506060 3.342748 16 17 18 19 20 16 C 0.000000 17 C 1.421302 0.000000 18 C 2.336298 1.489537 0.000000 19 O 2.363948 2.363908 1.408769 0.000000 20 O 2.502432 3.545532 3.407008 2.234463 0.000000 21 O 3.545553 2.502445 1.220976 2.234332 4.438657 22 H 1.094263 2.239146 3.342699 3.338038 2.931680 23 H 2.239364 1.094239 2.247868 3.338008 4.529327 21 22 23 21 O 0.000000 22 H 4.529392 0.000000 23 H 2.931826 2.685479 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2599695 0.8604371 0.6521503 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8395030943 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.154839 -0.000028 -0.021634 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.523847654725E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.83D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.64D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.18D-04 Max=6.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.21D-04 Max=1.85D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.98D-05 Max=4.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.77D-06 Max=9.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.39D-07 Max=4.40D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=8.61D-08 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 12 RMS=2.17D-08 Max=2.43D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.66D-09 Max=2.77D-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 -0.000793629 0.002688524 0.002134108 2 6 -0.007493943 0.002178402 -0.008296299 3 6 0.000393471 -0.000066659 0.000062751 4 6 0.000395209 0.000075365 0.000055766 5 6 -0.007520912 -0.002197072 -0.008298877 6 6 -0.000765913 -0.002682257 0.002144249 7 1 -0.000122750 0.000053047 0.000188454 8 1 0.000200761 -0.000036779 -0.000011003 9 1 -0.000119550 -0.000055184 0.000176342 10 1 0.000184194 0.000037502 -0.000014887 11 1 -0.000075881 0.000096818 -0.000017457 12 1 0.000636806 -0.000103558 0.000220528 13 1 0.000638024 0.000102717 0.000222506 14 1 -0.000077969 -0.000092832 -0.000007932 15 6 0.000491372 -0.000056426 -0.000086549 16 6 0.007504504 -0.004712048 0.006857983 17 6 0.007582494 0.004720890 0.006903733 18 6 0.000458462 0.000111341 -0.000092129 19 8 0.000621602 -0.000045260 -0.001078609 20 8 -0.000165478 0.000277929 -0.000149819 21 8 -0.000149384 -0.000279771 -0.000167661 22 1 -0.000897713 0.000582038 -0.000359923 23 1 -0.000923777 -0.000596724 -0.000385274 ------------------------------------------------------------------- Cartesian Forces: Max 0.008298877 RMS 0.002808308 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 = 0.000007706 at pt 45 Maximum DWI gradient std dev = 0.027943027 at pt 38 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 = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 0.25886 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.924237 -0.687886 1.431306 2 6 0 1.359263 -1.349474 0.259874 3 6 0 2.485127 -0.762957 -0.525232 4 6 0 2.485291 0.760283 -0.527688 5 6 0 1.361110 1.349721 0.257616 6 6 0 0.925278 0.690708 1.430143 7 1 0 3.454401 1.131354 -0.093147 8 1 0 2.442424 1.139909 -1.583564 9 1 0 3.453227 -1.132840 -0.087424 10 1 0 2.444324 -1.145993 -1.579936 11 1 0 1.228813 -2.441944 0.180498 12 1 0 0.451831 -1.257527 2.245654 13 1 0 0.453795 1.262421 2.243582 14 1 0 1.232106 2.442222 0.176386 15 6 0 -1.382739 -1.139626 -0.255346 16 6 0 -0.170839 -0.717833 -1.013574 17 6 0 -0.170964 0.717546 -1.014063 18 6 0 -1.382511 1.139614 -0.255446 19 8 0 -2.071134 0.000069 0.204066 20 8 0 -1.867846 -2.219053 0.046177 21 8 0 -1.867244 2.219101 0.046455 22 1 0 0.194475 -1.335977 -1.840395 23 1 0 0.193945 1.335360 -1.841313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413931 0.000000 3 C 2.504008 1.492636 0.000000 4 C 2.893397 2.517790 1.523243 0.000000 5 C 2.391704 2.699197 2.517872 1.492623 0.000000 6 C 1.378595 2.391698 2.893055 2.504314 1.413883 7 H 3.469196 3.266303 2.171314 1.125030 2.133679 8 H 3.838641 3.281543 2.177795 1.122865 2.145508 9 H 2.983340 2.133596 1.125036 2.171324 3.264830 10 H 3.404131 2.145615 1.122845 2.177795 3.283069 11 H 2.175778 1.103090 2.212550 3.512054 3.794756 12 H 1.100373 2.185225 3.472276 3.987223 3.402473 13 H 2.164441 3.402494 3.986828 3.472615 2.185155 14 H 3.386323 3.794746 3.512193 2.212490 1.103086 15 C 2.893269 2.797868 3.895524 4.318042 3.740145 16 C 2.679091 2.088505 2.700865 3.078302 2.870117 17 C 3.025646 2.870032 3.079881 2.700756 2.089034 18 C 3.392046 3.738775 4.318702 3.895883 2.799078 19 O 3.309327 3.686734 4.676922 4.677008 3.688458 20 O 3.472575 3.349040 4.625484 5.306182 4.817365 21 O 4.261543 4.815664 5.306848 4.626268 3.350026 22 H 3.414176 2.401675 2.702793 3.371253 3.602174 23 H 3.916233 3.602955 3.374095 2.703070 2.401662 6 7 8 9 10 6 C 0.000000 7 H 2.985137 0.000000 8 H 3.403813 1.801530 0.000000 9 H 3.466824 2.264202 2.902678 0.000000 10 H 3.839473 2.901225 2.285905 1.801569 0.000000 11 H 3.386334 4.218600 4.173061 2.594910 2.501217 12 H 2.164447 4.493570 4.936908 3.803574 4.314812 13 H 1.100379 3.805406 4.314707 4.490819 4.937809 14 H 2.175741 2.594150 2.501661 4.217113 4.174856 15 C 3.393809 5.346174 4.646753 4.838885 4.049813 16 C 3.026089 4.172414 3.256568 3.763487 2.709827 17 C 2.678920 3.763322 2.707863 4.173410 3.260785 18 C 2.892856 4.839641 4.048954 5.345713 4.650047 19 O 3.310397 5.647979 4.986688 5.646859 4.988535 20 O 4.264225 6.290544 5.702377 5.432451 4.731861 21 O 3.471131 5.433468 4.732320 6.289741 5.706016 22 H 3.916368 4.446089 3.353990 3.705892 2.272829 23 H 3.413626 3.705168 2.271628 4.448713 3.360005 11 12 13 14 15 11 H 0.000000 12 H 2.504279 0.000000 13 H 4.310370 2.519950 0.000000 14 H 4.884169 4.310318 2.504196 0.000000 15 C 2.950626 3.103957 3.922669 4.455720 0.000000 16 C 2.521386 3.361778 3.862725 3.656529 1.490477 17 C 3.656327 3.861935 3.361468 2.521960 2.343744 18 C 4.453832 3.920025 3.103586 2.952879 2.279240 19 O 4.105318 3.480658 3.482589 4.108074 1.408493 20 O 3.107574 3.338133 4.726443 5.599476 1.221232 21 O 5.597220 4.722449 3.336139 3.110086 3.406887 22 H 2.525277 4.094897 4.847451 4.406684 2.244668 23 H 4.407572 4.846943 4.093801 2.524684 3.335682 16 17 18 19 20 16 C 0.000000 17 C 1.435379 0.000000 18 C 2.343718 1.490465 0.000000 19 O 2.368365 2.368387 1.408515 0.000000 20 O 2.501313 3.553467 3.406929 2.234000 0.000000 21 O 3.553454 2.501346 1.221230 2.233946 4.438154 22 H 1.095074 2.243507 3.335790 3.331339 2.931236 23 H 2.243618 1.095077 2.244661 3.331239 4.521886 21 22 23 21 O 0.000000 22 H 4.522109 0.000000 23 H 2.931410 2.671337 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2618050 0.8624156 0.6531593 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0179295162 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000058 -0.000002 -0.000071 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.551001611477E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.62D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.19D-04 Max=6.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.22D-04 Max=1.67D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.42D-06 Max=1.08D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.42D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.94D-07 Max=3.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=6.52D-08 Max=9.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.65D-08 Max=2.37D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=2.45D-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 -0.001422559 0.004613461 0.003684601 2 6 -0.015473241 0.004698365 -0.016348275 3 6 0.000755873 -0.000092839 0.000077900 4 6 0.000769748 0.000097745 0.000088749 5 6 -0.015507541 -0.004709758 -0.016344830 6 6 -0.001416389 -0.004611250 0.003699921 7 1 -0.000251610 0.000133271 0.000408695 8 1 0.000419653 -0.000083368 -0.000051665 9 1 -0.000251298 -0.000134198 0.000401310 10 1 0.000411873 0.000085050 -0.000053087 11 1 -0.000160912 0.000181397 -0.000038868 12 1 0.001303158 -0.000268132 0.000512330 13 1 0.001305141 0.000266304 0.000512308 14 1 -0.000163658 -0.000182503 -0.000039065 15 6 0.001104185 -0.000091933 -0.000133946 16 6 0.015140161 -0.008508141 0.014279949 17 6 0.015167621 0.008519768 0.014267893 18 6 0.001105130 0.000094564 -0.000130046 19 8 0.001243458 -0.000004088 -0.002274707 20 8 -0.000393075 0.000520029 -0.000294541 21 8 -0.000393469 -0.000512923 -0.000307198 22 1 -0.001641280 0.000959112 -0.000960362 23 1 -0.001650968 -0.000969934 -0.000957064 ------------------------------------------------------------------- Cartesian Forces: Max 0.016348275 RMS 0.005607667 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 = 0.000006858 at pt 13 Maximum DWI gradient std dev = 0.015244017 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 0.51764 # 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 0.923096 -0.684060 1.434223 2 6 0 1.346515 -1.345580 0.246444 3 6 0 2.485697 -0.763018 -0.525166 4 6 0 2.485871 0.760347 -0.527614 5 6 0 1.348336 1.345818 0.244192 6 6 0 0.924140 0.686884 1.433071 7 1 0 3.451916 1.132747 -0.088981 8 1 0 2.446583 1.139106 -1.584127 9 1 0 3.450738 -1.134236 -0.083318 10 1 0 2.448421 -1.145177 -1.580506 11 1 0 1.227232 -2.440654 0.179984 12 1 0 0.464490 -1.260572 2.251179 13 1 0 0.466467 1.265451 2.249106 14 1 0 1.230499 2.440926 0.175866 15 6 0 -1.381776 -1.139648 -0.255406 16 6 0 -0.158473 -0.724574 -1.001638 17 6 0 -0.158583 0.724292 -1.002135 18 6 0 -1.381546 1.139637 -0.255502 19 8 0 -2.070378 0.000068 0.202629 20 8 0 -1.868107 -2.218748 0.045990 21 8 0 -1.867505 2.218801 0.046262 22 1 0 0.179787 -1.328291 -1.851696 23 1 0 0.179205 1.327626 -1.852640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423977 0.000000 3 C 2.507421 1.494154 0.000000 4 C 2.894370 2.516391 1.523367 0.000000 5 C 2.391110 2.691399 2.516484 1.494137 0.000000 6 C 1.370945 2.391108 2.894023 2.507726 1.423928 7 H 3.466391 3.269148 2.172041 1.124421 2.140433 8 H 3.841273 3.276401 2.177385 1.123041 2.142808 9 H 2.982375 2.140365 1.124427 2.172052 3.267725 10 H 3.409961 2.142920 1.123022 2.177386 3.277921 11 H 2.179733 1.103555 2.212563 3.511592 3.788952 12 H 1.100047 2.191839 3.470004 3.986450 3.406237 13 H 2.161744 3.406262 3.986046 3.470345 2.191765 14 H 3.382824 3.788940 3.511727 2.212507 1.103547 15 C 2.893932 2.781696 3.895121 4.317728 3.725675 16 C 2.665492 2.051425 2.687032 3.069568 2.847646 17 C 3.014850 2.847567 3.071124 2.686933 2.051933 18 C 3.390047 3.724322 4.318377 3.895487 2.782887 19 O 3.308435 3.672580 4.676516 4.676610 3.674286 20 O 3.474662 3.337125 4.626120 5.306709 4.805302 21 O 4.259166 4.803624 5.307367 4.626911 3.338100 22 H 3.429987 2.400781 2.719640 3.381365 3.592926 23 H 3.924758 3.593717 3.384212 2.719965 2.400813 6 7 8 9 10 6 C 0.000000 7 H 2.984140 0.000000 8 H 3.409666 1.801720 0.000000 9 H 3.464046 2.266990 2.903246 0.000000 10 H 3.842074 2.901825 2.284287 1.801758 0.000000 11 H 3.382837 4.217909 4.172959 2.592303 2.503775 12 H 2.161750 4.486540 4.939303 3.792561 4.316377 13 H 1.100053 3.794360 4.316306 4.483813 4.940162 14 H 2.179698 2.591558 2.504230 4.216447 4.174723 15 C 3.391817 5.343786 4.649145 4.835580 4.052940 16 C 3.015307 4.161429 3.255598 3.746670 2.703311 17 C 2.665317 3.746517 2.701421 4.162397 3.259738 18 C 2.893519 4.836334 4.052137 5.343324 4.652382 19 O 3.309508 5.644797 4.989273 5.643681 4.991062 20 O 4.261847 6.289148 5.705175 5.429826 4.736081 21 O 3.473225 5.430842 4.736588 6.288351 5.708760 22 H 3.924881 4.457657 3.361251 3.723431 2.292111 23 H 3.429487 3.722783 2.290992 4.460291 3.367218 11 12 13 14 15 11 H 0.000000 12 H 2.502842 0.000000 13 H 4.312220 2.526024 0.000000 14 H 4.881583 4.312166 2.502761 0.000000 15 C 2.947728 3.115491 3.933584 4.453144 0.000000 16 C 2.502267 3.355025 3.862394 3.651870 1.491850 17 C 3.651680 3.861599 3.354714 2.502812 2.351186 18 C 4.451276 3.930941 3.115131 2.949951 2.279286 19 O 4.102666 3.494470 3.496404 4.105398 1.408163 20 O 3.106175 3.349921 4.737468 5.597392 1.221399 21 O 5.595158 4.733486 3.347958 3.108660 3.406775 22 H 2.542089 4.113299 4.860686 4.407040 2.241028 23 H 4.407931 4.860194 4.112263 2.541553 3.327951 16 17 18 19 20 16 C 0.000000 17 C 1.448866 0.000000 18 C 2.351151 1.491848 0.000000 19 O 2.372919 2.372955 1.408188 0.000000 20 O 2.500586 3.561253 3.406816 2.233516 0.000000 21 O 3.561227 2.500622 1.221397 2.233469 4.437549 22 H 1.096127 2.247075 3.328103 3.323858 2.930529 23 H 2.247167 1.096117 2.241011 3.323727 4.513652 21 22 23 21 O 0.000000 22 H 4.513924 0.000000 23 H 2.930707 2.655918 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2637515 0.8644736 0.6541900 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2148665415 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000038 -0.000001 -0.000037 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.594745404342E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.16D-04 Max=6.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.45D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.80D-05 Max=4.27D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.71D-06 Max=9.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.22D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.34D-07 Max=2.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=4.20D-08 Max=5.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=9.41D-09 Max=1.58D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.00D-09 Max=2.14D-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 -0.001849017 0.005476854 0.004532978 2 6 -0.022426710 0.006989726 -0.022938859 3 6 0.000845620 -0.000102154 0.000070628 4 6 0.000861197 0.000106320 0.000081427 5 6 -0.022463862 -0.007001270 -0.022921685 6 6 -0.001847265 -0.005473609 0.004550946 7 1 -0.000411200 0.000214996 0.000640884 8 1 0.000638985 -0.000122505 -0.000079002 9 1 -0.000412384 -0.000215052 0.000634110 10 1 0.000631790 0.000123717 -0.000079600 11 1 -0.000245191 0.000268022 -0.000094072 12 1 0.001911929 -0.000423261 0.000746126 13 1 0.001913061 0.000420813 0.000745917 14 1 -0.000248927 -0.000268480 -0.000095178 15 6 0.001764874 -0.000106557 0.000129001 16 6 0.021645692 -0.011252309 0.020511729 17 6 0.021664175 0.011256660 0.020490204 18 6 0.001771527 0.000108768 0.000135317 19 8 0.001756245 -0.000000524 -0.003502829 20 8 -0.000611188 0.000796010 -0.000506485 21 8 -0.000611779 -0.000790334 -0.000518892 22 1 -0.002135962 0.001313121 -0.001265053 23 1 -0.002141608 -0.001318952 -0.001267610 ------------------------------------------------------------------- Cartesian Forces: Max 0.022938859 RMS 0.007939579 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 = 0.000009287 at pt 28 Maximum DWI gradient std dev = 0.008991099 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 = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 0.77642 # 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 0.922068 -0.680991 1.436682 2 6 0 1.333393 -1.341448 0.233149 3 6 0 2.486096 -0.763065 -0.525135 4 6 0 2.486279 0.760396 -0.527577 5 6 0 1.335194 1.341680 0.230908 6 6 0 0.923112 0.683818 1.435541 7 1 0 3.448885 1.134321 -0.084282 8 1 0 2.451140 1.138289 -1.584693 9 1 0 3.447696 -1.135808 -0.078660 10 1 0 2.452933 -1.144354 -1.581074 11 1 0 1.225382 -2.438974 0.179105 12 1 0 0.477779 -1.263775 2.256592 13 1 0 0.479762 1.268637 2.254517 14 1 0 1.228625 2.439243 0.174979 15 6 0 -1.380670 -1.139689 -0.255226 16 6 0 -0.145905 -0.730855 -0.989561 17 6 0 -0.146006 0.730574 -0.990072 18 6 0 -1.380435 1.139680 -0.255318 19 8 0 -2.069616 0.000068 0.201034 20 8 0 -1.868385 -2.218391 0.045745 21 8 0 -1.867783 2.218445 0.046012 22 1 0 0.166151 -1.320113 -1.861128 23 1 0 0.165535 1.319413 -1.862093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433137 0.000000 3 C 2.510308 1.496077 0.000000 4 C 2.895284 2.515074 1.523462 0.000000 5 C 2.390766 2.683129 2.515179 1.496058 0.000000 6 C 1.364810 2.390769 2.894933 2.510615 1.433085 7 H 3.463162 3.271926 2.172875 1.123807 2.147098 8 H 3.844027 3.271544 2.176931 1.123179 2.140820 9 H 2.980254 2.147042 1.123811 2.172887 3.270542 10 H 3.415421 2.140939 1.123160 2.176933 3.273069 11 H 2.182659 1.104151 2.212245 3.510730 3.782603 12 H 1.099673 2.198279 3.467283 3.985340 3.409831 13 H 2.159986 3.409862 3.984928 3.467632 2.198202 14 H 3.379605 3.782589 3.510864 2.212195 1.104142 15 C 2.894055 2.765023 3.894429 4.317151 3.710719 16 C 2.651359 2.013992 2.672856 3.060335 2.824642 17 C 3.003736 2.824564 3.061876 2.672772 2.014496 18 C 3.388101 3.709374 4.317789 3.894799 2.766200 19 O 3.307695 3.658028 4.675918 4.676019 3.659720 20 O 3.476339 3.324986 4.626596 5.307068 4.792839 21 O 4.257225 4.791178 5.307718 4.627393 3.325954 22 H 3.443173 2.397687 2.734470 3.389671 3.581679 23 H 3.931396 3.582473 3.392517 2.734828 2.397760 6 7 8 9 10 6 C 0.000000 7 H 2.982003 0.000000 8 H 3.415146 1.801872 0.000000 9 H 3.460833 2.270136 2.903924 0.000000 10 H 3.844805 2.902527 2.282646 1.801909 0.000000 11 H 3.379619 4.216844 4.172562 2.589086 2.506223 12 H 2.159991 4.478618 4.941612 3.780236 4.317774 13 H 1.099679 3.782024 4.317737 4.475902 4.942437 14 H 2.182630 2.588357 2.506684 4.215400 4.174304 15 C 3.389879 5.340875 4.651820 4.831595 4.056403 16 C 3.004199 4.149810 3.254616 3.729302 2.697189 17 C 2.651187 3.729169 2.695361 4.150752 3.258699 18 C 2.893638 4.832351 4.055639 5.340403 4.655013 19 O 3.308767 5.641080 4.992154 5.639963 4.993902 20 O 4.259906 6.287364 5.708233 5.426618 4.740663 21 O 3.474905 5.427639 4.741206 6.286563 5.711778 22 H 3.931508 4.467412 3.367689 3.738943 2.310561 23 H 3.442716 3.738350 2.309490 4.470048 3.373619 11 12 13 14 15 11 H 0.000000 12 H 2.501191 0.000000 13 H 4.313892 2.532413 0.000000 14 H 4.878219 4.313841 2.501119 0.000000 15 C 2.944196 3.127053 3.944623 4.449971 0.000000 16 C 2.482715 3.348207 3.861796 3.646231 1.493666 17 C 3.646054 3.861005 3.347903 2.483243 2.358448 18 C 4.448119 3.941985 3.126698 2.946390 2.279369 19 O 4.099563 3.508824 3.510754 4.102273 1.407788 20 O 3.104486 3.362087 4.748877 5.594794 1.221493 21 O 5.592578 4.744911 3.360149 3.106948 3.406624 22 H 2.556632 4.129880 4.872219 4.405376 2.236992 23 H 4.406272 4.871748 4.128898 2.556137 3.319632 16 17 18 19 20 16 C 0.000000 17 C 1.461429 0.000000 18 C 2.358406 1.493669 0.000000 19 O 2.377484 2.377530 1.407814 0.000000 20 O 2.500311 3.568739 3.406665 2.232973 0.000000 21 O 3.568704 2.500349 1.221492 2.232927 4.436835 22 H 1.097376 2.249778 3.319810 3.315727 2.929575 23 H 2.249869 1.097366 2.236975 3.315579 4.504746 21 22 23 21 O 0.000000 22 H 4.505049 0.000000 23 H 2.929762 2.639527 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2658812 0.8666504 0.6552639 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4380701604 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000012 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.651571662521E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.89D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.59D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.16D-04 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.59D-05 Max=3.90D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.97D-06 Max=8.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.04D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.92D-07 Max=1.98D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=3.06D-08 Max=2.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.49D-09 Max=6.42D-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 -0.002027477 0.005396678 0.004598214 2 6 -0.028091652 0.009004816 -0.027757365 3 6 0.000625554 -0.000090465 0.000012795 4 6 0.000642849 0.000095169 0.000023296 5 6 -0.028131966 -0.009015263 -0.027729608 6 6 -0.002027408 -0.005393652 0.004617698 7 1 -0.000600326 0.000292985 0.000882094 8 1 0.000848942 -0.000145681 -0.000095932 9 1 -0.000602441 -0.000292275 0.000875745 10 1 0.000841894 0.000146424 -0.000095963 11 1 -0.000357624 0.000374765 -0.000192372 12 1 0.002425202 -0.000551768 0.000896437 13 1 0.002425889 0.000548532 0.000896064 14 1 -0.000361937 -0.000375161 -0.000193577 15 6 0.002522465 -0.000123463 0.000661684 16 6 0.026741066 -0.012734929 0.025429384 17 6 0.026756713 0.012736977 0.025396787 18 6 0.002533196 0.000126267 0.000668920 19 8 0.002156220 0.000001186 -0.004728186 20 8 -0.000801725 0.001096265 -0.000786317 21 8 -0.000802041 -0.001091242 -0.000798317 22 1 -0.002354992 0.001607622 -0.001289423 23 1 -0.002360401 -0.001613787 -0.001292057 ------------------------------------------------------------------- Cartesian Forces: Max 0.028131966 RMS 0.009722901 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 = 0.000007980 at pt 67 Maximum DWI gradient std dev = 0.005998087 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.03521 # 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 0.921162 -0.678590 1.438656 2 6 0 1.319933 -1.337078 0.220018 3 6 0 2.486280 -0.763096 -0.525145 4 6 0 2.486471 0.760430 -0.527583 5 6 0 1.321716 1.337306 0.217792 6 6 0 0.922205 0.681418 1.437523 7 1 0 3.445239 1.136057 -0.078986 8 1 0 2.456110 1.137510 -1.585241 9 1 0 3.444037 -1.137539 -0.073398 10 1 0 2.457866 -1.143572 -1.581621 11 1 0 1.223133 -2.436895 0.177746 12 1 0 0.491591 -1.267099 2.261775 13 1 0 0.493577 1.271943 2.259698 14 1 0 1.226352 2.437161 0.173614 15 6 0 -1.379372 -1.139739 -0.254788 16 6 0 -0.133191 -0.736636 -0.977336 17 6 0 -0.133285 0.736355 -0.977864 18 6 0 -1.379132 1.139730 -0.254877 19 8 0 -2.068847 0.000069 0.199268 20 8 0 -1.868679 -2.217980 0.045432 21 8 0 -1.868077 2.218035 0.045695 22 1 0 0.153898 -1.311617 -1.868552 23 1 0 0.153254 1.310884 -1.869534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441424 0.000000 3 C 2.512618 1.498362 0.000000 4 C 2.896043 2.513813 1.523528 0.000000 5 C 2.390563 2.674386 2.513932 1.498340 0.000000 6 C 1.360009 2.390572 2.895690 2.512929 1.441369 7 H 3.459357 3.274558 2.173809 1.123197 2.153586 8 H 3.846847 3.267023 2.176469 1.123277 2.139555 9 H 2.976884 2.153538 1.123201 2.173822 3.273209 10 H 3.420488 2.139681 1.123258 2.176473 3.268559 11 H 2.184654 1.104877 2.211606 3.509472 3.775701 12 H 1.099272 2.204500 3.464062 3.983834 3.413195 13 H 2.159055 3.413231 3.983416 3.464420 2.204420 14 H 3.376593 3.775685 3.509606 2.211562 1.104865 15 C 2.893590 2.747842 3.893356 4.316225 3.695262 16 C 2.636673 1.976299 2.658346 3.050592 2.801128 17 C 2.992239 2.801051 3.052119 2.658280 1.976806 18 C 3.386103 3.693922 4.316852 3.893729 2.749006 19 O 3.307085 3.643107 4.675081 4.675188 3.644786 20 O 3.477643 3.312660 4.626869 5.307221 4.779998 21 O 4.255659 4.778350 5.307865 4.627672 3.313620 22 H 3.453555 2.392156 2.746930 3.395949 3.568392 23 H 3.935964 3.569184 3.398792 2.747314 2.392265 6 7 8 9 10 6 C 0.000000 7 H 2.978624 0.000000 8 H 3.420232 1.801994 0.000000 9 H 3.457040 2.273603 2.904740 0.000000 10 H 3.847606 2.903364 2.281085 1.802029 0.000000 11 H 3.376606 4.215407 4.171897 2.585308 2.508510 12 H 2.159059 4.469717 4.943785 3.766531 4.318933 13 H 1.099278 3.768318 4.318930 4.467007 4.944579 14 H 2.184630 2.584597 2.508977 4.213979 4.173622 15 C 3.387888 5.337325 4.654770 4.826820 4.060160 16 C 2.992705 4.137532 3.253682 3.711386 2.691529 17 C 2.636507 3.711277 2.689758 4.138450 3.257715 18 C 2.893168 4.827578 4.059428 5.336839 4.657925 19 O 3.308157 5.636759 4.995346 5.635636 4.997060 20 O 4.258340 6.285123 5.711585 5.422769 4.745592 21 O 3.476212 5.423795 4.746165 6.284315 5.715097 22 H 3.936067 4.475107 3.373228 3.752053 2.327839 23 H 3.453135 3.751506 2.326806 4.477738 3.379125 11 12 13 14 15 11 H 0.000000 12 H 2.499350 0.000000 13 H 4.315350 2.539043 0.000000 14 H 4.874059 4.315302 2.499288 0.000000 15 C 2.939853 3.138441 3.955601 4.446070 0.000000 16 C 2.462664 3.341195 3.860779 3.639509 1.495840 17 C 3.639343 3.859994 3.340900 2.463180 2.365438 18 C 4.444232 3.952970 3.138089 2.942020 2.279469 19 O 4.095899 3.523562 3.525486 4.098587 1.407375 20 O 3.102375 3.374496 4.760544 5.591599 1.221539 21 O 5.589400 4.756596 3.372582 3.104814 3.406430 22 H 2.568434 4.144348 4.881865 4.401584 2.232643 23 H 4.402482 4.881412 4.143416 2.567975 3.310876 16 17 18 19 20 16 C 0.000000 17 C 1.472990 0.000000 18 C 2.365389 1.495846 0.000000 19 O 2.381995 2.382049 1.407403 0.000000 20 O 2.500471 3.575866 3.406473 2.232369 0.000000 21 O 3.575822 2.500511 1.221537 2.232324 4.436015 22 H 1.098767 2.251664 3.311077 3.307114 2.928421 23 H 2.251756 1.098756 2.232626 3.306950 4.495352 21 22 23 21 O 0.000000 22 H 4.495684 0.000000 23 H 2.928618 2.622502 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2682256 0.8689643 0.6563906 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6911740318 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000014 0.000000 0.000036 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.718237515303E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.05D-04 Max=4.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-05 Max=3.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.33D-06 Max=6.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.86D-07 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.63D-07 Max=1.75D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.51D-08 Max=2.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-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 -0.002020309 0.004817743 0.004106345 2 6 -0.032637052 0.010756836 -0.031171610 3 6 0.000158313 -0.000065868 -0.000078298 4 6 0.000177089 0.000071760 -0.000067921 5 6 -0.032680608 -0.010765811 -0.031135662 6 6 -0.002020671 -0.004816095 0.004126353 7 1 -0.000807092 0.000362196 0.001123101 8 1 0.001043426 -0.000151904 -0.000102382 9 1 -0.000809995 -0.000360682 0.001116952 10 1 0.001036342 0.000152302 -0.000101845 11 1 -0.000495440 0.000490299 -0.000322552 12 1 0.002842226 -0.000652084 0.000969898 13 1 0.002842698 0.000648099 0.000969504 14 1 -0.000500188 -0.000490649 -0.000323601 15 6 0.003368534 -0.000133942 0.001365587 16 6 0.030629491 -0.013287440 0.029295194 17 6 0.030643478 0.013287295 0.029254198 18 6 0.003382462 0.000137360 0.001373035 19 8 0.002471390 0.000002442 -0.005916602 20 8 -0.000957302 0.001399889 -0.001113923 21 8 -0.000957205 -0.001395122 -0.001125393 22 1 -0.002352139 0.001830461 -0.001118865 23 1 -0.002357448 -0.001837086 -0.001121513 ------------------------------------------------------------------- Cartesian Forces: Max 0.032680608 RMS 0.011073796 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 = 0.000006151 at pt 45 Maximum DWI gradient std dev = 0.004342364 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 = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.29399 # 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 0.920377 -0.676734 1.440154 2 6 0 1.306193 -1.332494 0.207065 3 6 0 2.486223 -0.763114 -0.525195 4 6 0 2.486421 0.760450 -0.527628 5 6 0 1.307957 1.332718 0.204854 6 6 0 0.921420 0.679562 1.439030 7 1 0 3.440961 1.137924 -0.073094 8 1 0 2.461463 1.136814 -1.585746 9 1 0 3.439743 -1.139396 -0.067534 10 1 0 2.463185 -1.142874 -1.582122 11 1 0 1.220419 -2.434444 0.175868 12 1 0 0.505799 -1.270499 2.266623 13 1 0 0.507788 1.275323 2.264543 14 1 0 1.223615 2.434708 0.171731 15 6 0 -1.377858 -1.139789 -0.254092 16 6 0 -0.120391 -0.741930 -0.964974 17 6 0 -0.120480 0.741649 -0.965518 18 6 0 -1.377611 1.139782 -0.254178 19 8 0 -2.068070 0.000070 0.197333 20 8 0 -1.868983 -2.217519 0.045047 21 8 0 -1.868381 2.217576 0.045307 22 1 0 0.143218 -1.302972 -1.873985 23 1 0 0.142549 1.302208 -1.874981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448925 0.000000 3 C 2.514345 1.500956 0.000000 4 C 2.896577 2.512594 1.523566 0.000000 5 C 2.390415 2.665214 2.512726 1.500932 0.000000 6 C 1.356297 2.390430 2.896222 2.514660 1.448867 7 H 3.454887 3.276994 2.174825 1.122602 2.159839 8 H 3.849672 3.262867 2.176031 1.123337 2.138973 9 H 2.972270 2.159798 1.122605 2.174839 3.275676 10 H 3.425156 2.139106 1.123318 2.176038 3.264413 11 H 2.185861 1.105723 2.210677 3.507850 3.768291 12 H 1.098855 2.210487 3.460312 3.981891 3.416298 13 H 2.158790 3.416340 3.981466 3.460680 2.210404 14 H 3.373710 3.768273 3.507984 2.210638 1.105709 15 C 2.892537 2.730188 3.891850 4.314902 3.679338 16 C 2.621467 1.938448 2.643537 3.040376 2.777201 17 C 2.980344 2.777124 3.041890 2.643489 1.938960 18 C 3.383968 3.678002 4.315516 3.892225 2.731339 19 O 3.306582 3.627874 4.673979 4.674092 3.629541 20 O 3.478630 3.300191 4.626909 5.307146 4.766830 21 O 4.254386 4.765195 5.307783 4.627718 3.301144 22 H 3.461165 2.384145 2.756873 3.400145 3.553175 23 H 3.938445 3.553961 3.402982 2.757281 2.384286 6 7 8 9 10 6 C 0.000000 7 H 2.974004 0.000000 8 H 3.424921 1.802092 0.000000 9 H 3.452578 2.277327 2.905706 0.000000 10 H 3.850412 2.904350 2.279692 1.802125 0.000000 11 H 3.373723 4.213621 4.171014 2.581045 2.510607 12 H 2.158793 4.459815 4.945758 3.751467 4.319778 13 H 1.098861 3.753256 4.319810 4.457108 4.946523 14 H 2.185842 2.580351 2.511080 4.212207 4.172725 15 C 3.385761 5.333081 4.657962 4.821212 4.064146 16 C 2.980812 4.124625 3.252846 3.692957 2.686353 17 C 2.621309 3.692873 2.684635 4.125517 3.256832 18 C 2.892110 4.821974 4.063444 5.332578 4.661081 19 O 3.307653 5.631808 4.998823 5.630679 5.000506 20 O 4.257066 6.282393 5.715225 5.418265 4.750813 21 O 3.477203 5.419297 4.751414 6.281574 5.718708 22 H 3.938541 4.480657 3.377854 3.762592 2.343728 23 H 3.460780 3.762088 2.342728 4.483278 3.383718 11 12 13 14 15 11 H 0.000000 12 H 2.497339 0.000000 13 H 4.316570 2.545824 0.000000 14 H 4.869155 4.316526 2.497288 0.000000 15 C 2.934627 3.149484 3.966352 4.441398 0.000000 16 C 2.442108 3.333874 3.859236 3.631732 1.498288 17 C 3.631575 3.858459 3.333591 2.442616 2.372117 18 C 4.439571 3.963727 3.149136 2.936769 2.279571 19 O 4.091635 3.538518 3.540434 4.094302 1.406931 20 O 3.099770 3.387010 4.772331 5.587792 1.221552 21 O 5.585608 4.768401 3.385119 3.102188 3.406193 22 H 2.577302 4.156579 4.889574 4.395733 2.228083 23 H 4.396630 4.889137 4.155693 2.576876 3.301858 16 17 18 19 20 16 C 0.000000 17 C 1.483580 0.000000 18 C 2.372062 1.498298 0.000000 19 O 2.386415 2.386477 1.406961 0.000000 20 O 2.501016 3.582622 3.406237 2.231709 0.000000 21 O 3.582571 2.501057 1.221550 2.231663 4.435094 22 H 1.100254 2.252848 3.302082 3.298192 2.927120 23 H 2.252943 1.100242 2.228065 3.298013 4.485671 21 22 23 21 O 0.000000 22 H 4.486031 0.000000 23 H 2.927328 2.605181 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2707920 0.8714202 0.6575734 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9751722580 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000038 0.000000 0.000070 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.792376239384E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.00D-04 Max=4.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=9.17D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.23D-05 Max=3.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.83D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.65D-07 Max=1.16D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.41D-07 Max=1.46D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.18D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.76D-09 Max=3.63D-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 -0.001900389 0.004088256 0.003304567 2 6 -0.036287724 0.012257354 -0.033607990 3 6 -0.000476920 -0.000035529 -0.000180966 4 6 -0.000456915 0.000043060 -0.000170517 5 6 -0.036335077 -0.012265111 -0.033566226 6 6 -0.001900676 -0.004088647 0.003324532 7 1 -0.001020258 0.000419924 0.001355052 8 1 0.001217810 -0.000143166 -0.000098937 9 1 -0.001023824 -0.000417588 0.001348938 10 1 0.001210581 0.000143348 -0.000097855 11 1 -0.000647097 0.000603261 -0.000467923 12 1 0.003176338 -0.000728055 0.000982463 13 1 0.003176741 0.000723371 0.000982141 14 1 -0.000652215 -0.000603587 -0.000468708 15 6 0.004266881 -0.000133209 0.002153706 16 6 0.033586162 -0.013298855 0.032386329 17 6 0.033599665 0.013296738 0.032339320 18 6 0.004283404 0.000137191 0.002160954 19 8 0.002732447 0.000003509 -0.007044885 20 8 -0.001073323 0.001692215 -0.001469284 21 8 -0.001072708 -0.001687498 -0.001480165 22 1 -0.002198894 0.001986072 -0.000840954 23 1 -0.002204010 -0.001993057 -0.000843592 ------------------------------------------------------------------- Cartesian Forces: Max 0.036335077 RMS 0.012117201 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 = 0.000004513 at pt 45 Maximum DWI gradient std dev = 0.003249786 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 = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.55278 # 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 0.919708 -0.675301 1.441211 2 6 0 1.292234 -1.327729 0.194291 3 6 0 2.485914 -0.763119 -0.525279 4 6 0 2.486119 0.760458 -0.527709 5 6 0 1.293980 1.327951 0.192096 6 6 0 0.920751 0.678128 1.440094 7 1 0 3.436059 1.139885 -0.066637 8 1 0 2.467151 1.136234 -1.586185 9 1 0 3.434824 -1.141344 -0.061104 10 1 0 2.468840 -1.142294 -1.582555 11 1 0 1.217227 -2.431668 0.173483 12 1 0 0.520299 -1.273939 2.271062 13 1 0 0.522289 1.278741 2.268981 14 1 0 1.220400 2.431930 0.169342 15 6 0 -1.376118 -1.139836 -0.253148 16 6 0 -0.107560 -0.746788 -0.952488 17 6 0 -0.107644 0.746505 -0.953051 18 6 0 -1.375865 1.139831 -0.253232 19 8 0 -2.067281 0.000071 0.195235 20 8 0 -1.869292 -2.217012 0.044590 21 8 0 -1.868689 2.217070 0.044847 22 1 0 0.134162 -1.294315 -1.877563 23 1 0 0.133471 1.293520 -1.878573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455764 0.000000 3 C 2.515511 1.503807 0.000000 4 C 2.896842 2.511408 1.523579 0.000000 5 C 2.390269 2.655682 2.511554 1.503783 0.000000 6 C 1.353430 2.390291 2.896484 2.515831 1.455702 7 H 3.449714 3.279205 2.175903 1.122024 2.165829 8 H 3.852449 3.259086 2.175641 1.123361 2.139011 9 H 2.966472 2.165793 1.122027 2.175917 3.277917 10 H 3.429439 2.139152 1.123342 2.175652 3.260643 11 H 2.186430 1.106679 2.209500 3.505913 3.760448 12 H 1.098430 2.216248 3.456024 3.979490 3.419140 13 H 2.159034 3.419188 3.979058 3.456403 2.216163 14 H 3.370898 3.760429 3.506047 2.209467 1.106663 15 C 2.890927 2.712123 3.889892 4.313163 3.663010 16 C 2.605798 1.900531 2.628475 3.029752 2.752986 17 C 2.968075 2.752908 3.031253 2.628444 1.901050 18 C 3.381640 3.661678 4.313764 3.890268 2.713260 19 O 3.306159 3.612395 4.672599 4.672718 3.614050 20 O 3.479359 3.287625 4.626702 5.306831 4.753400 21 O 4.253328 4.751776 5.307461 4.627515 3.288570 22 H 3.466197 2.373779 2.764340 3.402338 3.536234 23 H 3.938957 3.537011 3.405166 2.764768 2.373950 6 7 8 9 10 6 C 0.000000 7 H 2.968204 0.000000 8 H 3.429224 1.802173 0.000000 9 H 3.447411 2.281236 2.906824 0.000000 10 H 3.853171 2.905488 2.278531 1.802204 0.000000 11 H 3.370910 4.211515 4.169972 2.576374 2.512507 12 H 2.159036 4.448937 4.947477 3.735109 4.320244 13 H 1.098436 3.736904 4.320313 4.446231 4.948212 14 H 2.186418 2.575697 2.512985 4.210116 4.171669 15 C 3.383440 5.328129 4.661351 4.814774 4.068296 16 C 2.968544 4.111144 3.252150 3.674061 2.681650 17 C 2.605650 3.674005 2.679984 4.112010 3.256088 18 C 2.890496 4.815541 4.067622 5.327608 4.664435 19 O 3.307230 5.626234 5.002539 5.625096 5.004192 20 O 4.256008 6.279162 5.719127 5.413121 4.756260 21 O 3.477935 5.414159 4.756888 6.278330 5.722580 22 H 3.939048 4.484117 3.381613 3.770583 2.358148 23 H 3.465843 3.770120 2.357178 4.486724 3.387442 11 12 13 14 15 11 H 0.000000 12 H 2.495172 0.000000 13 H 4.317544 2.552682 0.000000 14 H 4.863601 4.317504 2.495133 0.000000 15 C 2.928529 3.160066 3.976758 4.435980 0.000000 16 C 2.421093 3.326165 3.857116 3.623014 1.500934 17 C 3.622864 3.856347 3.325896 2.421595 2.378481 18 C 4.434164 3.974139 3.159722 2.930645 2.279666 19 O 4.086786 3.553552 3.555461 4.089433 1.406464 20 O 3.096658 3.399516 4.784126 5.583406 1.221547 21 O 5.581236 4.780214 3.397648 3.099054 3.405913 22 H 2.583290 4.166606 4.895416 4.388011 2.223406 23 H 4.388904 4.894993 4.165766 2.582895 3.292732 16 17 18 19 20 16 C 0.000000 17 C 1.493293 0.000000 18 C 2.378421 1.500945 0.000000 19 O 2.390727 2.390796 1.406496 0.000000 20 O 2.501884 3.589028 3.405959 2.230997 0.000000 21 O 3.588970 2.501928 1.221545 2.230951 4.434082 22 H 1.101808 2.253473 3.292978 3.289116 2.925726 23 H 2.253571 1.101795 2.223387 3.288921 4.475874 21 22 23 21 O 0.000000 22 H 4.476260 0.000000 23 H 2.925942 2.587836 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2735698 0.8740139 0.6588111 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2891224589 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000061 0.000000 0.000099 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.872304864623E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=4.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=7.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.11D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.59D-06 Max=4.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.70D-07 Max=9.90D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-07 Max=1.23D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=1.97D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.48D-09 Max=4.09D-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 -0.001716921 0.003384459 0.002365408 2 6 -0.039186896 0.013504144 -0.035336961 3 6 -0.001212617 -0.000003743 -0.000280883 4 6 -0.001191676 0.000013221 -0.000270202 5 6 -0.039239326 -0.013511498 -0.035292112 6 6 -0.001717026 -0.003387207 0.002384999 7 1 -0.001231735 0.000465581 0.001571794 8 1 0.001369693 -0.000122654 -0.000086594 9 1 -0.001235829 -0.000462425 0.001565584 10 1 0.001362241 0.000122737 -0.000085008 11 1 -0.000801291 0.000706101 -0.000614525 12 1 0.003442220 -0.000784598 0.000949804 13 1 0.003442644 0.000779271 0.000949594 14 1 -0.000806754 -0.000706446 -0.000615029 15 6 0.005176673 -0.000122366 0.002965247 16 6 0.035793450 -0.013029449 0.034864902 17 6 0.035808183 0.013025949 0.034814455 18 6 0.005195405 0.000126864 0.002972087 19 8 0.002964201 0.000004494 -0.008099988 20 8 -0.001148384 0.001965250 -0.001836659 21 8 -0.001147172 -0.001960464 -0.001846941 22 1 -0.001957137 0.002086575 -0.000518191 23 1 -0.001961949 -0.002093795 -0.000520782 ------------------------------------------------------------------- Cartesian Forces: Max 0.039239326 RMS 0.012926752 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 = 0.000003654 at pt 29 Maximum DWI gradient std dev = 0.002482265 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.81158 # 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 0.919146 -0.674188 1.441870 2 6 0 1.278115 -1.322823 0.181692 3 6 0 2.485353 -0.763113 -0.525392 4 6 0 2.485566 0.760455 -0.527818 5 6 0 1.279841 1.323042 0.179513 6 6 0 0.920189 0.677014 1.440760 7 1 0 3.430553 1.141910 -0.059653 8 1 0 2.473124 1.135789 -1.586538 9 1 0 3.429300 -1.143354 -0.054146 10 1 0 2.474783 -1.141849 -1.582900 11 1 0 1.213573 -2.428622 0.170629 12 1 0 0.535025 -1.277398 2.275055 13 1 0 0.537018 1.282177 2.272973 14 1 0 1.216723 2.428882 0.166487 15 6 0 -1.374155 -1.139876 -0.251972 16 6 0 -0.094746 -0.751268 -0.939896 17 6 0 -0.094824 0.750984 -0.940477 18 6 0 -1.373895 1.139872 -0.252053 19 8 0 -2.066476 0.000072 0.192981 20 8 0 -1.869598 -2.216462 0.044060 21 8 0 -1.868996 2.216522 0.044314 22 1 0 0.126667 -1.285730 -1.879493 23 1 0 0.125957 1.284904 -1.880514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462065 0.000000 3 C 2.516154 1.506874 0.000000 4 C 2.896816 2.510258 1.523570 0.000000 5 C 2.390100 2.645867 2.510417 1.506849 0.000000 6 C 1.351203 2.390128 2.896456 2.516480 1.462001 7 H 3.443828 3.281181 2.177023 1.121467 2.171537 8 H 3.855142 3.255681 2.175318 1.123351 2.139609 9 H 2.959570 2.171504 1.121469 2.177037 3.279921 10 H 3.433358 2.139755 1.123332 2.175333 3.257249 11 H 2.186499 1.107736 2.208119 3.503713 3.752260 12 H 1.098002 2.221804 3.451198 3.976626 3.421745 13 H 2.159657 3.421799 3.976187 3.451588 2.221718 14 H 3.368115 3.752239 3.503848 2.208093 1.107716 15 C 2.888805 2.693708 3.887481 4.311008 3.646346 16 C 2.589735 1.862627 2.613209 3.018795 2.728613 17 C 2.955474 2.728534 3.020280 2.613195 1.863151 18 C 3.379087 3.645018 4.311596 3.887858 2.694831 19 O 3.305796 3.596730 4.670937 4.671062 3.598370 20 O 3.479882 3.275001 4.626240 5.306274 4.739769 21 O 4.252423 4.738158 5.306895 4.627059 3.275936 22 H 3.468928 2.361290 2.769497 3.402691 3.517813 23 H 3.937694 3.518580 3.405507 2.769944 2.361486 6 7 8 9 10 6 C 0.000000 7 H 2.961300 0.000000 8 H 3.433165 1.802245 0.000000 9 H 3.441530 2.285271 2.908091 0.000000 10 H 3.855845 2.906773 2.277641 1.802275 0.000000 11 H 3.368127 4.209124 4.168829 2.571358 2.514219 12 H 2.159658 4.437115 4.948899 3.717522 4.320283 13 H 1.098007 3.719323 4.320389 4.434409 4.949605 14 H 2.186492 2.570697 2.514703 4.207738 4.170514 15 C 3.380894 5.322476 4.664898 4.807528 4.072553 16 C 2.955944 4.097155 3.251628 3.654748 2.677402 17 C 2.589597 3.654717 2.675786 4.097993 3.255518 18 C 2.888369 4.808300 4.071907 5.321934 4.667946 19 O 3.306867 5.620049 5.006447 5.618901 5.008070 20 O 4.255101 6.275431 5.723258 5.407359 4.761874 21 O 3.478462 5.408403 4.762528 6.274584 5.726682 22 H 3.937781 4.485635 3.384588 3.776182 2.371142 23 H 3.468602 3.775757 2.370201 4.488222 3.390382 11 12 13 14 15 11 H 0.000000 12 H 2.492859 0.000000 13 H 4.318287 2.559577 0.000000 14 H 4.857507 4.318250 2.492832 0.000000 15 C 2.921608 3.170133 3.986761 4.429875 0.000000 16 C 2.399684 3.318031 3.854419 3.613501 1.503710 17 C 3.613357 3.853658 3.317777 2.400181 2.384550 18 C 4.428070 3.984149 3.169794 2.923700 2.279748 19 O 4.081394 3.568581 3.570481 4.084019 1.405978 20 O 3.093053 3.411948 4.795866 5.578494 1.221531 21 O 5.576338 4.791972 3.410106 3.095429 3.405593 22 H 2.586613 4.174577 4.899541 4.378653 2.218685 23 H 4.379541 4.899131 4.173779 2.586247 3.283602 16 17 18 19 20 16 C 0.000000 17 C 1.502251 0.000000 18 C 2.384484 1.503724 0.000000 19 O 2.394920 2.394996 1.406011 0.000000 20 O 2.503012 3.595118 3.405641 2.230238 0.000000 21 O 3.595054 2.503059 1.221529 2.230191 4.432985 22 H 1.103411 2.253666 3.283869 3.279986 2.924277 23 H 2.253768 1.103398 2.218665 3.279777 4.466072 21 22 23 21 O 0.000000 22 H 4.466484 0.000000 23 H 2.924502 2.570635 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2765383 0.8767364 0.6601002 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6310842014 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000081 0.000000 0.000124 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.956658539111E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=4.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=6.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.43D-06 Max=3.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.97D-07 Max=8.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 52 RMS=1.15D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.85D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-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 -0.001495634 0.002768429 0.001392444 2 6 -0.041362615 0.014470829 -0.036458981 3 6 -0.001997081 0.000027433 -0.000369932 4 6 -0.001975578 -0.000015818 -0.000358902 5 6 -0.041422196 -0.014479085 -0.036414383 6 6 -0.001495643 -0.002773665 0.001411353 7 1 -0.001435611 0.000499512 0.001769284 8 1 0.001497966 -0.000093480 -0.000066421 9 1 -0.001440082 -0.000495549 0.001762870 10 1 0.001490233 0.000093569 -0.000064386 11 1 -0.000949087 0.000793482 -0.000752602 12 1 0.003651297 -0.000825784 0.000884511 13 1 0.003651803 0.000819883 0.000884406 14 1 -0.000954907 -0.000793919 -0.000752867 15 6 0.006060621 -0.000104965 0.003760545 16 6 0.037304573 -0.012604234 0.036766089 17 6 0.037322870 0.012600345 0.036715271 18 6 0.006081368 0.000109976 0.003766949 19 8 0.003182591 0.000005453 -0.009073826 20 8 -0.001183879 0.002214091 -0.002203937 21 8 -0.001182018 -0.002209165 -0.002213643 22 1 -0.001672289 0.002144000 -0.000190684 23 1 -0.001676702 -0.002151340 -0.000193157 ------------------------------------------------------------------- Cartesian Forces: Max 0.041422196 RMS 0.013521773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003712 at pt 19 Maximum DWI gradient std dev = 0.001957965 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.07038 # 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 0.918685 -0.673314 1.442178 2 6 0 1.263882 -1.317815 0.169261 3 6 0 2.484544 -0.763096 -0.525529 4 6 0 2.484764 0.760443 -0.527951 5 6 0 1.265587 1.318031 0.167097 6 6 0 0.919727 0.676138 1.441074 7 1 0 3.424452 1.143978 -0.052163 8 1 0 2.479355 1.135491 -1.586787 9 1 0 3.423180 -1.145405 -0.046683 10 1 0 2.480982 -1.141550 -1.583140 11 1 0 1.209480 -2.425358 0.167352 12 1 0 0.549973 -1.280872 2.278591 13 1 0 0.551968 1.285627 2.276509 14 1 0 1.212606 2.425616 0.163209 15 6 0 -1.371971 -1.139909 -0.250574 16 6 0 -0.081990 -0.755428 -0.927213 17 6 0 -0.082061 0.755143 -0.927810 18 6 0 -1.371704 1.139907 -0.250654 19 8 0 -2.065644 0.000074 0.190571 20 8 0 -1.869899 -2.215873 0.043457 21 8 0 -1.869295 2.215934 0.043709 22 1 0 0.120597 -1.277246 -1.880000 23 1 0 0.119870 1.276391 -1.881032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467944 0.000000 3 C 2.516316 1.510119 0.000000 4 C 2.896493 2.509146 1.523541 0.000000 5 C 2.389901 2.635847 2.509317 1.510095 0.000000 6 C 1.349453 2.389937 2.896131 2.516646 1.467877 7 H 3.437219 3.282912 2.178173 1.120931 2.176939 8 H 3.857732 3.252659 2.175070 1.123309 2.140715 9 H 2.951622 2.176907 1.120934 2.178188 3.281680 10 H 3.436941 2.140867 1.123290 2.175090 3.254236 11 H 2.186184 1.108880 2.206578 3.501303 3.743809 12 H 1.097571 2.227174 3.445830 3.973294 3.424151 13 H 2.160564 3.424211 3.972849 3.446232 2.227088 14 H 3.365342 3.743787 3.501439 2.206556 1.108859 15 C 2.886213 2.675002 3.884623 4.308443 3.629412 16 C 2.573345 1.824803 2.597788 3.007574 2.704202 17 C 2.942588 2.704123 3.009043 2.597789 1.825327 18 C 3.376290 3.628091 4.309017 3.885001 2.676107 19 O 3.305479 3.580926 4.668987 4.669117 3.582550 20 O 3.480245 3.262349 4.625524 5.305474 4.725996 21 O 4.251624 4.724399 5.306088 4.626347 3.263272 22 H 3.469661 2.346959 2.772577 3.401396 3.498152 23 H 3.934867 3.498910 3.404200 2.773041 2.347176 6 7 8 9 10 6 C 0.000000 7 H 2.953350 0.000000 8 H 3.436770 1.802318 0.000000 9 H 3.434926 2.289391 2.909504 0.000000 10 H 3.858416 2.908207 2.277045 1.802346 0.000000 11 H 3.365353 4.206477 4.167641 2.566039 2.515770 12 H 2.160565 4.424358 4.949998 3.698725 4.319858 13 H 1.097577 3.700532 4.320002 4.421650 4.950674 14 H 2.186182 2.565394 2.516260 4.205103 4.169315 15 C 3.378104 5.316125 4.668578 4.799487 4.076884 16 C 2.943060 4.082718 3.251323 3.635056 2.673603 17 C 2.573215 3.635049 2.672034 4.083526 3.255163 18 C 2.885773 4.800263 4.076264 5.315559 4.671590 19 O 3.306549 5.613251 5.010508 5.612094 5.012102 20 O 4.254301 6.271195 5.727595 5.400991 4.767614 21 O 3.478829 5.402040 4.768295 6.270333 5.730990 22 H 3.934953 4.485395 3.386888 3.779615 2.382846 23 H 3.469361 3.779227 2.381933 4.487961 3.392643 11 12 13 14 15 11 H 0.000000 12 H 2.490408 0.000000 13 H 4.318828 2.566500 0.000000 14 H 4.850977 4.318794 2.490393 0.000000 15 C 2.913920 3.179689 3.996363 4.423147 0.000000 16 C 2.377948 3.309479 3.851187 3.603337 1.506559 17 C 3.603199 3.850433 3.309240 2.378438 2.390343 18 C 4.421353 3.993757 3.179355 2.915988 2.279816 19 O 4.075500 3.583588 3.585482 4.078103 1.405472 20 O 3.088982 3.424300 4.807542 5.573114 1.221509 21 O 5.570973 4.803667 3.422483 3.091336 3.405234 22 H 2.587562 4.180701 4.902139 4.367880 2.213967 23 H 4.368761 4.901740 4.179945 2.587221 3.274521 16 17 18 19 20 16 C 0.000000 17 C 1.510570 0.000000 18 C 2.390270 1.506574 0.000000 19 O 2.398981 2.399064 1.405508 0.000000 20 O 2.504340 3.600925 3.405284 2.229435 0.000000 21 O 3.600853 2.504390 1.221507 2.229386 4.431808 22 H 1.105051 2.253517 3.274807 3.270850 2.922804 23 H 2.253620 1.105037 2.213946 3.270626 4.456315 21 22 23 21 O 0.000000 22 H 4.456752 0.000000 23 H 2.923037 2.553637 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2796745 0.8795784 0.6614369 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9989342576 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000098 0.000000 0.000145 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.104406652531 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=4.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=5.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=1.98D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=3.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.43D-07 Max=6.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.07D-07 Max=8.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.77D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.29D-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 -0.001245680 0.002247306 0.000445904 2 6 -0.042732929 0.015101494 -0.036940961 3 6 -0.002790422 0.000056977 -0.000442861 4 6 -0.002768842 -0.000043116 -0.000431426 5 6 -0.042802395 -0.015112375 -0.036900660 6 6 -0.001245805 -0.002255043 0.000463718 7 1 -0.001626633 0.000521845 0.001944215 8 1 0.001601652 -0.000058137 -0.000039128 9 1 -0.001631283 -0.000517092 0.001937486 10 1 0.001593591 0.000058320 -0.000036715 11 1 -0.001083612 0.000860402 -0.000875521 12 1 0.003810512 -0.000854027 0.000796033 13 1 0.003811136 0.000847635 0.000795995 14 1 -0.001089818 -0.000861027 -0.000875632 15 6 0.006884523 -0.000085168 0.004513084 16 6 0.038053754 -0.012050104 0.038017138 17 6 0.038078435 0.012047162 0.037969648 18 6 0.006907213 0.000090736 0.004519184 19 8 0.003394020 0.000006434 -0.009958149 20 8 -0.001182952 0.002434304 -0.002561173 21 8 -0.001180395 -0.002429184 -0.002570363 22 1 -0.001375068 0.002166781 0.000116213 23 1 -0.001379002 -0.002174123 0.000113971 ------------------------------------------------------------------- Cartesian Forces: Max 0.042802395 RMS 0.013877842 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 = 0.000004307 at pt 28 Maximum DWI gradient std dev = 0.001619229 at pt 47 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.32919 # 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 0.918319 -0.672620 1.442174 2 6 0 1.249578 -1.312742 0.156995 3 6 0 2.483487 -0.763071 -0.525684 4 6 0 2.483714 0.760423 -0.528102 5 6 0 1.251258 1.312954 0.154843 6 6 0 0.919362 0.675440 1.441076 7 1 0 3.417738 1.146079 -0.044153 8 1 0 2.485842 1.135348 -1.586915 9 1 0 3.416447 -1.147486 -0.038700 10 1 0 2.487436 -1.141406 -1.583257 11 1 0 1.204960 -2.421925 0.163682 12 1 0 0.565210 -1.284376 2.281686 13 1 0 0.567208 1.289105 2.279603 14 1 0 1.208061 2.422180 0.159539 15 6 0 -1.369565 -1.139935 -0.248960 16 6 0 -0.069334 -0.759313 -0.914452 17 6 0 -0.069395 0.759027 -0.915064 18 6 0 -1.369290 1.139936 -0.249037 19 8 0 -2.064775 0.000075 0.187993 20 8 0 -1.870189 -2.215243 0.042777 21 8 0 -1.869585 2.215306 0.043026 22 1 0 0.115782 -1.268844 -1.879302 23 1 0 0.115040 1.267961 -1.880342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473490 0.000000 3 C 2.516028 1.513513 0.000000 4 C 2.895870 2.508080 1.523495 0.000000 5 C 2.389680 2.625698 2.508263 1.513491 0.000000 6 C 1.348061 2.389723 2.895504 2.516363 1.473423 7 H 3.429858 3.284384 2.179346 1.120418 2.181990 8 H 3.860214 3.250033 2.174905 1.123235 2.142303 9 H 2.942640 2.181955 1.120421 2.179362 3.283179 10 H 3.440221 2.142458 1.123216 2.174930 3.251617 11 H 2.185583 1.110100 2.204916 3.498730 3.735176 12 H 1.097139 2.232370 3.439894 3.969480 3.426405 13 H 2.161696 3.426471 3.969028 3.440307 2.232286 14 H 3.362572 3.735154 3.498866 2.204899 1.110077 15 C 2.883181 2.656044 3.881315 4.305467 3.612262 16 C 2.556689 1.787124 2.582256 2.996151 2.679859 17 C 2.929464 2.679782 2.997600 2.582269 1.787641 18 C 3.373234 3.610950 4.306025 3.881694 2.657127 19 O 3.305199 3.565023 4.666735 4.666870 3.566627 20 O 3.480486 3.249693 4.624549 5.304429 4.712130 21 O 4.250899 4.710551 5.305035 4.625375 3.250601 22 H 3.468681 2.331078 2.773826 3.398642 3.477460 23 H 3.930677 3.478210 3.401430 2.774304 2.331307 6 7 8 9 10 6 C 0.000000 7 H 2.944365 0.000000 8 H 3.440073 1.802404 0.000000 9 H 3.427569 2.293571 2.911069 0.000000 10 H 3.860878 2.909792 2.276758 1.802430 0.000000 11 H 3.362584 4.203597 4.166466 2.560435 2.517195 12 H 2.161696 4.410618 4.950754 3.678653 4.318933 13 H 1.097144 3.680465 4.319116 4.407910 4.951399 14 H 2.185585 2.559804 2.517690 4.202235 4.168128 15 C 3.375055 5.309056 4.672387 4.790634 4.081275 16 C 2.929940 4.067875 3.251288 3.615009 2.670275 17 C 2.556564 3.615023 2.668753 4.068649 3.255076 18 C 2.882736 4.791414 4.080684 5.308467 4.675361 19 O 3.306268 5.605815 5.014705 5.604649 5.016267 20 O 4.253573 6.266436 5.732135 5.394003 4.773470 21 O 3.479074 5.395056 4.774177 6.265555 5.735499 22 H 3.930762 4.483585 3.388630 3.781128 2.393455 23 H 3.468405 3.780774 2.392569 4.486124 3.394344 11 12 13 14 15 11 H 0.000000 12 H 2.487818 0.000000 13 H 4.319212 2.573483 0.000000 14 H 4.844108 4.319181 2.487815 0.000000 15 C 2.905504 3.188791 4.005616 4.415845 0.000000 16 C 2.355945 3.300550 3.847491 3.592644 1.509421 17 C 3.592511 3.846743 3.300325 2.356425 2.395870 18 C 4.414063 4.003016 3.188463 2.907545 2.279871 19 O 4.069133 3.598637 3.600523 4.071714 1.404945 20 O 3.084458 3.436626 4.819206 5.567311 1.221484 21 O 5.565186 4.815350 3.434834 3.086791 3.404837 22 H 2.586443 4.185217 4.903404 4.355869 2.209273 23 H 4.356744 4.903015 4.184501 2.586123 3.265490 16 17 18 19 20 16 C 0.000000 17 C 1.518341 0.000000 18 C 2.395789 1.509439 0.000000 19 O 2.402882 2.402974 1.404983 0.000000 20 O 2.505813 3.606467 3.404891 2.228584 0.000000 21 O 3.606387 2.505866 1.221482 2.228533 4.430549 22 H 1.106718 2.253066 3.265795 3.261701 2.921325 23 H 2.253170 1.106704 2.209250 3.261463 4.446598 21 22 23 21 O 0.000000 22 H 4.447058 0.000000 23 H 2.921567 2.536805 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2829569 0.8825328 0.6628187 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3909611276 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000113 0.000000 0.000164 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.113290679340 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=4.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.71D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.17D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.06D-07 Max=5.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.03D-07 Max=7.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.71D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=2.51D-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 -0.000965158 0.001807818 -0.000436167 2 6 -0.043124679 0.015311143 -0.036655469 3 6 -0.003558946 0.000083952 -0.000494351 4 6 -0.003537944 -0.000067828 -0.000482515 5 6 -0.043206950 -0.015326593 -0.036624020 6 6 -0.000965685 -0.001818017 -0.000420010 7 1 -0.001798719 0.000531768 0.002092702 8 1 0.001678970 -0.000018399 -0.000005101 9 1 -0.001803337 -0.000526240 0.002085534 10 1 0.001670540 0.000018762 -0.000002392 11 1 -0.001198978 0.000900858 -0.000978223 12 1 0.003922133 -0.000869801 0.000691466 13 1 0.003922893 0.000863020 0.000691419 14 1 -0.001205618 -0.000901793 -0.000978307 15 6 0.007613431 -0.000067135 0.005202453 16 6 0.037880610 -0.011331372 0.038461534 17 6 0.037914494 0.011330860 0.038421491 18 6 0.007638131 0.000073380 0.005208534 19 8 0.003595104 0.000007464 -0.010740418 20 8 -0.001149532 0.002620054 -0.002898948 21 8 -0.001146269 -0.002614689 -0.002907694 22 1 -0.001085552 0.002158605 0.000385171 23 1 -0.001088939 -0.002165816 0.000383311 ------------------------------------------------------------------- Cartesian Forces: Max 0.043206950 RMS 0.013938328 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= -0.0026732023 Current lowest Hessian eigenvalue = 0.0002627998 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005290 at pt 28 Maximum DWI gradient std dev = 0.001435650 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.58801 # 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 0.918052 -0.672060 1.441888 2 6 0 1.235238 -1.307648 0.144893 3 6 0 2.482174 -0.763037 -0.525853 4 6 0 2.482409 0.760394 -0.528267 5 6 0 1.236888 1.307853 0.142750 6 6 0 0.919095 0.674877 1.440795 7 1 0 3.410355 1.148207 -0.035559 8 1 0 2.492621 1.135371 -1.586900 9 1 0 3.409047 -1.149590 -0.030136 10 1 0 2.494181 -1.141427 -1.583231 11 1 0 1.200002 -2.418367 0.159630 12 1 0 0.580889 -1.287941 2.284366 13 1 0 0.582890 1.292642 2.282283 14 1 0 1.203075 2.418618 0.155486 15 6 0 -1.366920 -1.139957 -0.247119 16 6 0 -0.056830 -0.762950 -0.901620 17 6 0 -0.056878 0.762665 -0.902244 18 6 0 -1.366637 1.139959 -0.247194 19 8 0 -2.063853 0.000077 0.185218 20 8 0 -1.870470 -2.214568 0.042012 21 8 0 -1.869866 2.214632 0.042259 22 1 0 0.112043 -1.260463 -1.877587 23 1 0 0.111289 1.259552 -1.878635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478774 0.000000 3 C 2.515304 1.517021 0.000000 4 C 2.894934 2.507066 1.523433 0.000000 5 C 2.389450 2.615503 2.507260 1.517003 0.000000 6 C 1.346938 2.389500 2.894567 2.515645 1.478706 7 H 3.421665 3.285562 2.180541 1.119930 2.186605 8 H 3.862594 3.247840 2.174829 1.123128 2.144366 9 H 2.932565 2.186564 1.119933 2.180558 3.284386 10 H 3.443229 2.144524 1.123108 2.174859 3.249426 11 H 2.184781 1.111376 2.203173 3.496040 3.726441 12 H 1.096703 2.237388 3.433328 3.965143 3.428557 13 H 2.163020 3.428629 3.964684 3.433751 2.237308 14 H 3.359815 3.726419 3.496175 2.203161 1.111352 15 C 2.879717 2.636858 3.877537 4.302059 3.594939 16 C 2.539820 1.749664 2.566660 2.984578 2.655681 17 C 2.916141 2.655608 2.986005 2.566679 1.750163 18 C 3.369899 3.593642 4.302603 3.877915 2.637913 19 O 3.304958 3.549052 4.664154 4.664294 3.550630 20 O 3.480638 3.237053 4.623303 5.303129 4.698220 21 O 4.250228 4.696664 5.303726 4.624132 3.237941 22 H 3.466234 2.313919 2.773471 3.394578 3.455906 23 H 3.925285 3.456652 3.397349 2.773961 2.314153 6 7 8 9 10 6 C 0.000000 7 H 2.934287 0.000000 8 H 3.443106 1.802515 0.000000 9 H 3.419382 2.297803 2.912798 0.000000 10 H 3.863235 2.911543 2.276801 1.802540 0.000000 11 H 3.359829 4.200501 4.165367 2.554542 2.518539 12 H 2.163019 4.395764 4.951148 3.657121 4.317460 13 H 1.096709 3.658936 4.317683 4.393055 4.951760 14 H 2.184787 2.553924 2.519040 4.199151 4.167014 15 C 3.371726 5.301208 4.676344 4.780903 4.085744 16 C 2.916622 4.052648 3.251604 3.594618 2.667488 17 C 2.539697 3.594648 2.666010 4.053385 3.255336 18 C 2.879267 4.781685 4.085181 5.300595 4.679277 19 O 3.306026 5.597669 5.019039 5.596494 5.020569 20 O 4.252900 6.261101 5.736899 5.386342 4.779459 21 O 3.479231 5.387397 4.780194 6.260203 5.740231 22 H 3.925370 4.480359 3.389936 3.780952 2.403205 23 H 3.465979 3.780630 2.402347 4.482869 3.395605 11 12 13 14 15 11 H 0.000000 12 H 2.485089 0.000000 13 H 4.319499 2.580585 0.000000 14 H 4.836988 4.319470 2.485099 0.000000 15 C 2.896354 3.197542 4.014620 4.407995 0.000000 16 C 2.333727 3.291323 3.843428 3.581509 1.512231 17 C 3.581381 3.842683 3.291108 2.334192 2.401118 18 C 4.406226 4.012026 3.197221 2.898368 2.279916 19 O 4.062300 3.613873 3.615751 4.064854 1.404389 20 O 3.079475 3.449051 4.830975 5.561112 1.221453 21 O 5.559005 4.827138 3.447287 3.081784 3.404403 22 H 2.583534 4.188368 4.903526 4.342738 2.204605 23 H 4.343605 4.903144 4.187690 2.583230 3.256469 16 17 18 19 20 16 C 0.000000 17 C 1.525616 0.000000 18 C 2.401028 1.512253 0.000000 19 O 2.406568 2.406670 1.404429 0.000000 20 O 2.507374 3.611738 3.404459 2.227680 0.000000 21 O 3.611648 2.507432 1.221451 2.227626 4.429199 22 H 1.108399 2.252305 3.256794 3.252484 2.919852 23 H 2.252407 1.108385 2.204579 3.252231 4.436864 21 22 23 21 O 0.000000 22 H 4.437348 0.000000 23 H 2.920100 2.520015 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2863693 0.8855973 0.6642455 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.8062694808 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000127 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.122113554665 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.68D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=5.48D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.84D-05 Max=1.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=3.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.81D-07 Max=5.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.97D-08 Max=7.46D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.66D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=1.82D-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 -0.000644077 0.001432090 -0.001223858 2 6 -0.042298541 0.014990966 -0.035415044 3 6 -0.004269667 0.000106721 -0.000516992 4 6 -0.004250041 -0.000088374 -0.000504794 5 6 -0.042395825 -0.015012838 -0.035396941 6 6 -0.000645371 -0.001444681 -0.001210100 7 1 -0.001943727 0.000527001 0.002209005 8 1 0.001726588 0.000024509 0.000035612 9 1 -0.001948015 -0.000520726 0.002201274 10 1 0.001717766 -0.000023880 0.000038511 11 1 -0.001289056 0.000907344 -0.001055727 12 1 0.003983643 -0.000871400 0.000576436 13 1 0.003984537 0.000864368 0.000576270 14 1 -0.001296187 -0.000908718 -0.001055941 15 6 0.008206546 -0.000055185 0.005808475 16 6 0.036559982 -0.010376811 0.037882886 17 6 0.036605102 0.010380010 0.037854313 18 6 0.008233362 0.000062256 0.005814955 19 8 0.003771963 0.000008574 -0.011399749 20 8 -0.001087866 0.002762429 -0.003206689 21 8 -0.001083889 -0.002756731 -0.003215087 22 1 -0.000817216 0.002118306 0.000602243 23 1 -0.000820012 -0.002125230 0.000600939 ------------------------------------------------------------------- Cartesian Forces: Max 0.042395825 RMS 0.013625288 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 = 0.000006525 at pt 19 Maximum DWI gradient std dev = 0.001400722 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.84682 # 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 0.917897 -0.671604 1.441336 2 6 0 1.220897 -1.302582 0.132967 3 6 0 2.480581 -0.762994 -0.526029 4 6 0 2.480822 0.760359 -0.528438 5 6 0 1.222511 1.302778 0.130827 6 6 0 0.918939 0.674416 1.440248 7 1 0 3.402191 1.150358 -0.026245 8 1 0 2.499774 1.135578 -1.586710 9 1 0 3.400866 -1.151714 -0.020855 10 1 0 2.501297 -1.141631 -1.583028 11 1 0 1.194556 -2.414734 0.155173 12 1 0 0.597278 -1.291614 2.286669 13 1 0 0.599284 1.296287 2.284584 14 1 0 1.197598 2.414978 0.151027 15 6 0 -1.364004 -1.139977 -0.245017 16 6 0 -0.044549 -0.766342 -0.888726 17 6 0 -0.044580 0.766059 -0.889357 18 6 0 -1.363711 1.139982 -0.245090 19 8 0 -2.062858 0.000080 0.182189 20 8 0 -1.870743 -2.213838 0.041143 21 8 0 -1.870137 2.213904 0.041389 22 1 0 0.109208 -1.252003 -1.875016 23 1 0 0.108444 1.251064 -1.876069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483837 0.000000 3 C 2.514132 1.520603 0.000000 4 C 2.893659 2.506111 1.523355 0.000000 5 C 2.389228 2.605361 2.506315 1.520591 0.000000 6 C 1.346021 2.389285 2.893289 2.514476 1.483772 7 H 3.412486 3.286382 2.181758 1.119472 2.190642 8 H 3.864882 3.246143 2.174855 1.122982 2.146926 9 H 2.921240 2.190591 1.119476 2.181775 3.285235 10 H 3.445992 2.147084 1.122962 2.174890 3.247728 11 H 2.183863 1.112686 2.201395 3.493282 3.717697 12 H 1.096265 2.242198 3.426009 3.960197 3.430662 13 H 2.164527 3.430740 3.959730 3.426442 2.242125 14 H 3.357100 3.717676 3.493416 2.201386 1.112662 15 C 2.875802 2.617446 3.873231 4.298173 3.577481 16 C 2.522790 1.712531 2.551048 2.972898 2.631765 17 C 2.902649 2.631701 2.974298 2.551068 1.712998 18 C 3.366246 3.576205 4.298701 3.873608 2.618465 19 O 3.304771 3.533043 4.661190 4.661335 3.534587 20 O 3.480738 3.224446 4.621759 5.301546 4.684320 21 O 4.249605 4.682792 5.302134 4.622590 3.225308 22 H 3.462519 2.295737 2.771698 3.389310 3.433622 23 H 3.918807 3.434369 3.392061 2.772198 2.295964 6 7 8 9 10 6 C 0.000000 7 H 2.922955 0.000000 8 H 3.445894 1.802672 0.000000 9 H 3.410211 2.302079 2.914717 0.000000 10 H 3.865499 2.913486 2.277213 1.802695 0.000000 11 H 3.357116 4.197196 4.164429 2.548335 2.519863 12 H 2.164525 4.379536 4.951143 3.633778 4.315361 13 H 1.096269 3.635591 4.315624 4.376828 4.951720 14 H 2.183872 2.547728 2.520369 4.195858 4.166059 15 C 3.368081 5.292458 4.680499 4.770154 4.090334 16 C 2.903139 4.037033 3.252394 3.573877 2.665376 17 C 2.522663 3.573916 2.663941 4.037728 3.256064 18 C 2.875344 4.770935 4.089802 5.291819 4.683388 19 O 3.305836 5.588680 5.023542 5.587498 5.025038 20 O 4.252273 6.255093 5.741944 5.377900 4.785634 21 O 3.479335 5.378954 4.786399 6.254176 5.745240 22 H 3.918894 4.475827 3.390940 3.779283 2.412370 23 H 3.462280 3.778990 2.411541 4.478304 3.396559 11 12 13 14 15 11 H 0.000000 12 H 2.482220 0.000000 13 H 4.319770 2.587902 0.000000 14 H 4.829714 4.319742 2.482240 0.000000 15 C 2.886414 3.206097 4.023526 4.399586 0.000000 16 C 2.311342 3.281918 3.839122 3.569988 1.514901 17 C 3.569866 3.838378 3.281708 2.311783 2.406040 18 C 4.397834 4.020938 3.205781 2.888395 2.279959 19 O 4.054972 3.629550 3.631421 4.057496 1.403792 20 O 3.073990 3.461793 4.843040 5.554523 1.221413 21 O 5.552438 4.839222 3.460056 3.076272 3.403926 22 H 2.579068 4.190394 4.902676 4.328532 2.199955 23 H 4.329395 4.902302 4.189750 2.578773 3.247385 16 17 18 19 20 16 C 0.000000 17 C 1.532401 0.000000 18 C 2.405936 1.514928 0.000000 19 O 2.409945 2.410058 1.403834 0.000000 20 O 2.508961 3.616696 3.403986 2.226709 0.000000 21 O 3.616594 2.509024 1.221411 2.226653 4.427742 22 H 1.110079 2.251166 3.247729 3.243097 2.918390 23 H 2.251263 1.110066 2.199925 3.242829 4.427012 21 22 23 21 O 0.000000 22 H 4.427519 0.000000 23 H 2.918644 2.503068 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2899021 0.8887771 0.6657202 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2450769738 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000141 0.000000 0.000199 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.130618871417 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=5.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.47D-05 Max=5.39D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=3.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.65D-07 Max=5.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.78D-08 Max=7.72D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.61D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=1.75D-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 -0.000265224 0.001103415 -0.001886132 2 6 -0.039979929 0.014018766 -0.033004999 3 6 -0.004884778 0.000122146 -0.000499289 4 6 -0.004867469 -0.000101679 -0.000486816 5 6 -0.040092440 -0.014048282 -0.033003736 6 6 -0.000267734 -0.001118301 -0.001875666 7 1 -0.002049943 0.000503362 0.002284040 8 1 0.001738839 0.000069625 0.000083174 9 1 -0.002053560 -0.000496387 0.002275618 10 1 0.001729639 -0.000068632 0.000086127 11 1 -0.001346233 0.000870714 -0.001101808 12 1 0.003987145 -0.000854543 0.000455927 13 1 0.003988142 0.000847438 0.000455511 14 1 -0.001353896 -0.000872634 -0.001102332 15 6 0.008610891 -0.000053994 0.006305464 16 6 0.033837881 -0.009102220 0.036029900 17 6 0.033894278 0.009109646 0.036015753 18 6 0.008639826 0.000062060 0.006312852 19 8 0.003897718 0.000009792 -0.011901844 20 8 -0.001002515 0.002847219 -0.003470576 21 8 -0.000997804 -0.002841060 -0.003478719 22 1 -0.000580332 0.002039947 0.000754068 23 1 -0.000582504 -0.002046395 0.000753483 ------------------------------------------------------------------- Cartesian Forces: Max 0.040092440 RMS 0.012851049 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 = 0.000007867 at pt 19 Maximum DWI gradient std dev = 0.001535034 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.10563 # 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 0.917887 -0.671230 1.440520 2 6 0 1.206601 -1.297614 0.121245 3 6 0 2.478656 -0.762945 -0.526201 4 6 0 2.478903 0.760317 -0.528606 5 6 0 1.208170 1.297799 0.119101 6 6 0 0.918927 0.674035 1.439435 7 1 0 3.393047 1.152526 -0.015971 8 1 0 2.507452 1.136010 -1.586289 9 1 0 3.391708 -1.153849 -0.010620 10 1 0 2.508933 -1.142058 -1.582594 11 1 0 1.188519 -2.411090 0.150246 12 1 0 0.614814 -1.295463 2.288639 13 1 0 0.616825 1.300105 2.286551 14 1 0 1.191526 2.411324 0.146097 15 6 0 -1.360752 -1.140001 -0.242591 16 6 0 -0.032605 -0.769459 -0.875780 17 6 0 -0.032613 0.769179 -0.876414 18 6 0 -1.360448 1.140009 -0.242660 19 8 0 -2.061762 0.000083 0.178809 20 8 0 -1.871010 -2.213038 0.040141 21 8 0 -1.870402 2.213106 0.040384 22 1 0 0.107114 -1.243322 -1.871720 23 1 0 0.106341 1.242356 -1.872775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488691 0.000000 3 C 2.512450 1.524199 0.000000 4 C 2.891981 2.505222 1.523264 0.000000 5 C 2.389034 2.595414 2.505436 1.524196 0.000000 6 C 1.345266 2.389097 2.891607 2.512798 1.488631 7 H 3.402038 3.286725 2.182996 1.119054 2.193863 8 H 3.867093 3.245060 2.175005 1.122788 2.150038 9 H 2.908353 2.193797 1.119059 2.183015 3.285610 10 H 3.448525 2.150193 1.122769 2.175045 3.246637 11 H 2.182925 1.114000 2.199641 3.490524 3.709072 12 H 1.095822 2.246734 3.417719 3.954482 3.432779 13 H 2.166233 3.432861 3.954006 3.418160 2.246672 14 H 3.354481 3.709052 3.490655 2.199634 1.113977 15 C 2.871377 2.597792 3.868290 4.293712 3.559923 16 C 2.505660 1.675899 2.535484 2.961151 2.608231 17 C 2.889016 2.608181 2.962520 2.535500 1.676315 18 C 3.362216 3.558677 4.294223 3.868662 2.598763 19 O 3.304676 3.517034 4.657751 4.657899 3.518535 20 O 3.480831 3.211895 4.619860 5.299628 4.670499 21 O 4.249039 4.669009 5.300208 4.620693 3.212724 22 H 3.457684 2.276780 2.768645 3.382884 3.410717 23 H 3.911309 3.411471 3.385612 2.769152 2.276988 6 7 8 9 10 6 C 0.000000 7 H 2.910056 0.000000 8 H 3.448454 1.802901 0.000000 9 H 3.399773 2.306381 2.916864 0.000000 10 H 3.867683 2.915661 2.278072 1.802923 0.000000 11 H 3.354502 4.193678 4.163780 2.541766 2.521244 12 H 2.166231 4.361473 4.950677 3.608016 4.312500 13 H 1.095826 3.609819 4.312805 4.358768 4.951214 14 H 2.182934 2.541168 2.521755 4.192352 4.165388 15 C 3.364057 5.282579 4.684950 4.758138 4.095128 16 C 2.889518 4.020994 3.253848 3.552770 2.664175 17 C 2.505521 3.552811 2.662784 4.021642 3.257449 18 C 2.870911 4.758914 4.094631 5.281913 4.687789 19 O 3.305737 5.578620 5.028281 5.577434 5.029739 20 O 4.251702 6.248237 5.747376 5.368487 4.792094 21 O 3.479431 5.369535 4.792891 6.247302 5.750631 22 H 3.911400 4.470039 3.391801 3.776275 2.421277 23 H 3.457458 3.776007 2.420479 4.472477 3.397364 11 12 13 14 15 11 H 0.000000 12 H 2.479210 0.000000 13 H 4.320139 2.595569 0.000000 14 H 4.822417 4.320110 2.479240 0.000000 15 C 2.875547 3.214678 4.032553 4.390570 0.000000 16 C 2.288848 3.272519 3.834735 3.558105 1.517302 17 C 3.557992 3.833988 3.272308 2.289254 2.410530 18 C 4.388840 4.029970 3.214366 2.877489 2.280010 19 O 4.047085 3.646077 3.647939 4.049572 1.403133 20 O 3.067908 3.475199 4.855703 5.547529 1.221355 21 O 5.545471 4.851907 3.473490 3.070158 3.403401 22 H 2.573221 4.191547 4.901025 4.313232 2.195306 23 H 4.314092 4.900656 4.190933 2.572928 3.238130 16 17 18 19 20 16 C 0.000000 17 C 1.538639 0.000000 18 C 2.410410 1.517335 0.000000 19 O 2.412847 2.412975 1.403178 0.000000 20 O 2.510491 3.621242 3.403466 2.225650 0.000000 21 O 3.621125 2.510560 1.221353 2.225590 4.426144 22 H 1.111739 2.249515 3.238494 3.233380 2.916940 23 H 2.249601 1.111728 2.195272 3.233096 4.416890 21 22 23 21 O 0.000000 22 H 4.417420 0.000000 23 H 2.917198 2.485678 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2935527 0.8920870 0.6672502 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7089569759 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000157 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.138496498892 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.40D-05 Max=5.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=5.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.63D-08 Max=7.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.58D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=1.71D-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 0.000196930 0.000807402 -0.002383369 2 6 -0.035901837 0.012276590 -0.029222370 3 6 -0.005354665 0.000124576 -0.000423261 4 6 -0.005340702 -0.000102148 -0.000410608 5 6 -0.036026049 -0.012313607 -0.029239085 6 6 0.000192703 -0.000824454 -0.002377160 7 1 -0.002099943 0.000454187 0.002303083 8 1 0.001706542 0.000115801 0.000137819 9 1 -0.002102499 -0.000446615 0.002293864 10 1 0.001697039 -0.000114322 0.000140637 11 1 -0.001359881 0.000780818 -0.001107627 12 1 0.003917708 -0.000811447 0.000334965 13 1 0.003918736 0.000804495 0.000334150 14 1 -0.001368074 -0.000783318 -0.001108642 15 6 0.008751898 -0.000068747 0.006654501 16 6 0.029480962 -0.007435081 0.032647034 17 6 0.029545211 0.007445755 0.032647930 18 6 0.008782738 0.000077948 0.006663305 19 8 0.003926490 0.000011103 -0.012190169 20 8 -0.000898976 0.002851132 -0.003670162 21 8 -0.000893497 -0.002844308 -0.003678113 22 1 -0.000384633 0.001912500 0.000826526 23 1 -0.000386201 -0.001918260 0.000826750 ------------------------------------------------------------------- Cartesian Forces: Max 0.036026049 RMS 0.011533430 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 = 0.000009138 at pt 19 Maximum DWI gradient std dev = 0.001896450 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.36443 # 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 0.918100 -0.670923 1.439416 2 6 0 1.192426 -1.292864 0.109791 3 6 0 2.476298 -0.762890 -0.526347 4 6 0 2.476550 0.760273 -0.528747 5 6 0 1.193940 1.293031 0.107637 6 6 0 0.919138 0.673721 1.438333 7 1 0 3.382588 1.154673 -0.004319 8 1 0 2.515907 1.136745 -1.585533 9 1 0 3.381239 -1.155956 0.000983 10 1 0 2.517339 -1.142783 -1.581824 11 1 0 1.181703 -2.407543 0.144725 12 1 0 0.634227 -1.299577 2.290335 13 1 0 0.636242 1.304185 2.288242 14 1 0 1.184667 2.407763 0.140569 15 6 0 -1.357055 -1.140039 -0.239714 16 6 0 -0.021197 -0.772222 -0.862809 17 6 0 -0.021177 0.771947 -0.863439 18 6 0 -1.356738 1.140051 -0.239779 19 8 0 -2.060528 0.000086 0.174905 20 8 0 -1.871280 -2.212143 0.038948 21 8 0 -1.870671 2.212213 0.039188 22 1 0 0.105588 -1.234220 -1.867816 23 1 0 0.104808 1.233228 -1.868868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493307 0.000000 3 C 2.510113 1.527702 0.000000 4 C 2.889767 2.504411 1.523165 0.000000 5 C 2.388899 2.585896 2.504634 1.527712 0.000000 6 C 1.344645 2.388967 2.889389 2.510463 1.493255 7 H 3.389819 3.286376 2.184244 1.118696 2.195873 8 H 3.869234 3.244800 2.175329 1.122532 2.153799 9 H 2.893337 2.195788 1.118702 2.184263 3.285298 10 H 3.450813 2.153946 1.122513 2.175375 3.246360 11 H 2.182100 1.115278 2.197999 3.487872 3.700780 12 H 1.095378 2.250867 3.408073 3.947703 3.434976 13 H 2.168179 3.435061 3.947216 3.408518 2.250819 14 H 3.352069 3.700763 3.487998 2.197992 1.115257 15 C 2.866336 2.577860 3.862512 4.288503 3.542324 16 C 2.488530 1.640091 2.520075 2.949386 2.585264 17 C 2.875284 2.585237 2.950718 2.520078 1.640435 18 C 3.357710 3.541117 4.288995 3.862878 2.578771 19 O 3.304765 3.501095 4.653674 4.653825 3.502541 20 O 3.480993 3.199435 4.617503 5.297279 4.656881 21 O 4.248571 4.655438 5.297850 4.618334 3.200222 22 H 3.451849 2.257340 2.764409 3.375288 3.387318 23 H 3.902817 3.388088 3.377990 2.764918 2.257512 6 7 8 9 10 6 C 0.000000 7 H 2.895020 0.000000 8 H 3.450772 1.803247 0.000000 9 H 3.387570 2.310635 2.919299 0.000000 10 H 3.869791 2.918130 2.279531 1.803267 0.000000 11 H 3.352096 4.189928 4.163637 2.534776 2.522799 12 H 2.168176 4.340768 4.949620 3.578804 4.308632 13 H 1.095381 3.580587 4.308980 4.338070 4.950110 14 H 2.182108 2.534183 2.523315 4.188615 4.165217 15 C 3.359557 5.271180 4.689862 4.744430 4.100269 16 C 2.875801 4.004458 3.256283 3.531282 2.664295 17 C 2.488371 3.531315 2.662948 4.005055 3.259805 18 C 2.865857 4.745194 4.099810 5.270487 4.692642 19 O 3.305820 5.567110 5.033378 5.565924 5.034791 20 O 4.251227 6.240229 5.753381 5.357791 4.799002 21 O 3.479597 5.358826 4.799835 6.239277 5.756589 22 H 3.902912 4.462977 3.392756 3.772058 2.430370 23 H 3.451631 3.771811 2.429606 4.465371 3.398254 11 12 13 14 15 11 H 0.000000 12 H 2.476077 0.000000 13 H 4.320777 2.603763 0.000000 14 H 4.815309 4.320746 2.476116 0.000000 15 C 2.863504 3.223632 4.042032 4.380852 0.000000 16 C 2.266356 3.263433 3.830510 3.545868 1.519228 17 C 3.545768 3.829758 3.263214 2.266713 2.414393 18 C 4.379150 4.039456 3.223321 2.865396 2.280091 19 O 4.038521 3.664133 3.665983 4.040962 1.402380 20 O 3.061058 3.489854 4.869451 5.540097 1.221265 21 O 5.538074 4.865680 3.488175 3.063268 3.402819 22 H 2.566132 4.192129 4.898766 4.296750 2.190641 23 H 4.297613 4.898403 4.191541 2.565827 3.228557 16 17 18 19 20 16 C 0.000000 17 C 1.544168 0.000000 18 C 2.414254 1.519268 0.000000 19 O 2.414991 2.415136 1.402428 0.000000 20 O 2.511841 3.625186 3.402889 2.224468 0.000000 21 O 3.625052 2.511918 1.221262 2.224403 4.424356 22 H 1.113353 2.247120 3.228941 3.223085 2.915491 23 H 2.247189 1.113347 2.190600 3.222783 4.406276 21 22 23 21 O 0.000000 22 H 4.406831 0.000000 23 H 2.915752 2.467448 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2973240 0.8955554 0.6688473 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2009810564 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000180 0.000000 0.000247 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.145393222683 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.30D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=5.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=5.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.49D-08 Max=7.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.55D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.65D-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 0.000779385 0.000531446 -0.002658425 2 6 -0.029876729 0.009684121 -0.023936813 3 6 -0.005605873 0.000104564 -0.000260808 4 6 -0.005596232 -0.000080372 -0.000248014 5 6 -0.030003582 -0.009726272 -0.023968774 6 6 0.000772951 -0.000550460 -0.002657357 7 1 -0.002066890 0.000369569 0.002241507 8 1 0.001614842 0.000160837 0.000199555 9 1 -0.002067978 -0.000361616 0.002231461 10 1 0.001605228 -0.000158714 0.000201973 11 1 -0.001314211 0.000628432 -0.001059874 12 1 0.003749516 -0.000728839 0.000219043 13 1 0.003750435 0.000722326 0.000217694 14 1 -0.001322833 -0.000631398 -0.001061523 15 6 0.008516636 -0.000104995 0.006789640 16 6 0.023360741 -0.005352993 0.027523159 17 6 0.023424595 0.005363654 0.027535942 18 6 0.008548629 0.000115351 0.006800243 19 8 0.003779903 0.000012428 -0.012168124 20 8 -0.000785373 0.002734398 -0.003771845 21 8 -0.000778996 -0.002726596 -0.003779614 22 1 -0.000241543 0.001718638 0.000804998 23 1 -0.000242621 -0.001723508 0.000805956 ------------------------------------------------------------------- Cartesian Forces: Max 0.030003582 RMS 0.009621351 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 = 0.000010070 at pt 19 Maximum DWI gradient std dev = 0.002640197 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 3.62319 # 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 0.918725 -0.670682 1.437968 2 6 0 1.178527 -1.288561 0.098762 3 6 0 2.473315 -0.762841 -0.526408 4 6 0 2.473571 0.760236 -0.528801 5 6 0 1.179977 1.288705 0.096589 6 6 0 0.919759 0.673469 1.436884 7 1 0 3.370257 1.156674 0.009439 8 1 0 2.525574 1.137942 -1.584232 9 1 0 3.368905 -1.157906 0.014675 10 1 0 2.526947 -1.143964 -1.580508 11 1 0 1.173781 -2.404310 0.138398 12 1 0 0.656815 -1.304059 2.291864 13 1 0 0.658835 1.308630 2.289760 14 1 0 1.176690 2.404511 0.134230 15 6 0 -1.352727 -1.140112 -0.236152 16 6 0 -0.010716 -0.774463 -0.849902 17 6 0 -0.010664 0.774193 -0.850524 18 6 0 -1.352392 1.140130 -0.236211 19 8 0 -2.059116 0.000092 0.170156 20 8 0 -1.871572 -2.211116 0.037455 21 8 0 -1.870960 2.211189 0.037692 22 1 0 0.104388 -1.224429 -1.863440 23 1 0 0.103602 1.223409 -1.864487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497579 0.000000 3 C 2.506794 1.530913 0.000000 4 C 2.886737 2.503705 1.523079 0.000000 5 C 2.388880 2.577267 2.503934 1.530940 0.000000 6 C 1.344152 2.388952 2.886353 2.507144 1.497537 7 H 3.374898 3.284940 2.185446 1.118442 2.195986 8 H 3.871276 3.245754 2.175936 1.122186 2.158361 9 H 2.875157 2.195881 1.118449 2.185465 3.283903 10 H 3.452763 2.158493 1.122167 2.175987 3.247285 11 H 2.181606 1.116464 2.196629 3.485536 3.693257 12 H 1.094944 2.254355 3.396358 3.939298 3.437347 13 H 2.170430 3.437433 3.938798 3.396805 2.254326 14 H 3.350088 3.693242 3.485655 2.196621 1.116445 15 C 2.860514 2.557627 3.855539 4.282233 3.524834 16 C 2.471636 1.605790 2.505034 2.937701 2.563251 17 C 2.861577 2.563254 2.938992 2.505020 1.606042 18 C 3.352595 3.523677 4.282704 3.855894 2.558461 19 O 3.305272 3.485406 4.648677 4.648828 3.486783 20 O 3.481399 3.187158 4.614487 5.294322 4.643726 21 O 4.248329 4.642344 5.294884 4.615314 3.187893 22 H 3.445153 2.237885 2.759083 3.366480 3.363695 23 H 3.893355 3.364491 3.369152 2.759590 2.238004 6 7 8 9 10 6 C 0.000000 7 H 2.876808 0.000000 8 H 3.452755 1.803781 0.000000 9 H 3.372673 2.314587 2.922093 0.000000 10 H 3.871792 2.920966 2.281910 1.803800 0.000000 11 H 3.350122 4.185899 4.164415 2.527330 2.524712 12 H 2.170427 4.315952 4.947702 3.544345 4.303288 13 H 1.094947 3.546091 4.303680 4.313268 4.948134 14 H 2.181611 2.526738 2.525231 4.184604 4.165956 15 C 3.354448 5.257578 4.695537 4.728323 4.105993 16 C 2.862112 3.987322 3.260261 3.509467 2.666468 17 C 2.471450 3.509481 2.665173 3.987864 3.263691 18 C 2.860016 4.729063 4.105580 5.256858 4.698244 19 O 3.306317 5.553522 5.039044 5.552345 5.040403 20 O 4.250973 6.230536 5.760291 5.345313 4.806620 21 O 3.480005 5.346322 4.807496 6.229568 5.763438 22 H 3.893454 4.454574 3.394245 3.766804 2.440353 23 H 3.444937 3.766575 2.439631 4.456917 3.399662 11 12 13 14 15 11 H 0.000000 12 H 2.472897 0.000000 13 H 4.321973 2.612691 0.000000 14 H 4.808824 4.321938 2.472942 0.000000 15 C 2.849865 3.233574 4.052524 4.370296 0.000000 16 C 2.244142 3.255267 3.826886 3.533316 1.520323 17 C 3.533236 3.826128 3.255032 2.244435 2.417260 18 C 4.368632 4.049956 3.233259 2.851691 2.280242 19 O 4.029116 3.684933 3.686767 4.031496 1.401476 20 O 3.053145 3.506830 4.885126 5.532204 1.221111 21 O 5.530229 4.881384 3.505181 3.055301 3.402172 22 H 2.557944 4.192621 4.896210 4.278985 2.185946 23 H 4.279857 4.895855 4.192053 2.557613 3.218478 16 17 18 19 20 16 C 0.000000 17 C 1.548656 0.000000 18 C 2.417101 1.520370 0.000000 19 O 2.415863 2.416024 1.401527 0.000000 20 O 2.512800 3.628161 3.402248 2.223111 0.000000 21 O 3.628009 2.512884 1.221108 2.223039 4.422306 22 H 1.114889 2.243596 3.218885 3.211808 2.913996 23 H 2.243645 1.114887 2.185895 3.211483 4.394845 21 22 23 21 O 0.000000 22 H 4.395426 0.000000 23 H 2.914256 2.447838 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3012125 0.8992247 0.6705257 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7249172546 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000214 0.000000 0.000289 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.150946034800 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.34D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=5.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.89D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=5.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.31D-08 Max=7.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.52D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=1.59D-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 0.001534696 0.000264607 -0.002621507 2 6 -0.021952187 0.006276349 -0.017218102 3 6 -0.005515432 0.000047866 0.000030410 4 6 -0.005510767 -0.000022096 0.000043533 5 6 -0.022066155 -0.006318358 -0.017257589 6 6 0.001525650 -0.000285193 -0.002626104 7 1 -0.001907974 0.000236223 0.002056299 8 1 0.001439023 0.000199200 0.000267341 9 1 -0.001907240 -0.000228359 0.002045607 10 1 0.001429703 -0.000196232 0.000268960 11 1 -0.001185018 0.000410883 -0.000938030 12 1 0.003437635 -0.000584102 0.000113581 13 1 0.003438204 0.000578366 0.000111649 14 1 -0.001193754 -0.000413969 -0.000940322 15 6 0.007720378 -0.000167273 0.006587592 16 6 0.015635954 -0.002962923 0.020599307 17 6 0.015686200 0.002967634 0.020616027 18 6 0.007751724 0.000178456 0.006599924 19 8 0.003317087 0.000013546 -0.011659259 20 8 -0.000676594 0.002425758 -0.003714310 21 8 -0.000668977 -0.002416506 -0.003721768 22 1 -0.000165654 0.001432348 0.000677713 23 1 -0.000166501 -0.001436225 0.000679048 ------------------------------------------------------------------- Cartesian Forces: Max 0.022066155 RMS 0.007150267 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 = 0.000010169 at pt 19 Maximum DWI gradient std dev = 0.004186766 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 = 0.25862 NET REACTION COORDINATE UP TO THIS POINT = 3.88182 # 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 0.920293 -0.670523 1.436081 2 6 0 1.165321 -1.285245 0.088573 3 6 0 2.469335 -0.762826 -0.526200 4 6 0 2.469591 0.760241 -0.528582 5 6 0 1.166694 1.285359 0.086369 6 6 0 0.921319 0.673295 1.434991 7 1 0 3.355200 1.158095 0.026574 8 1 0 2.537177 1.139951 -1.581898 9 1 0 3.353858 -1.159258 0.031712 10 1 0 2.538471 -1.145942 -1.578162 11 1 0 1.164222 -2.401904 0.130977 12 1 0 0.685055 -1.308928 2.293502 13 1 0 0.687079 1.313454 2.291378 14 1 0 1.167055 2.402079 0.126786 15 6 0 -1.347493 -1.140268 -0.231455 16 6 0 -0.002038 -0.775852 -0.837413 17 6 0 -0.001957 0.775581 -0.838023 18 6 0 -1.347136 1.140295 -0.231504 19 8 0 -2.057536 0.000099 0.163919 20 8 0 -1.871939 -2.209928 0.035441 21 8 0 -1.871322 2.210007 0.035674 22 1 0 0.102987 -1.213684 -1.858869 23 1 0 0.102193 1.212634 -1.859907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501233 0.000000 3 C 2.501718 1.533401 0.000000 4 C 2.882241 2.503201 1.523069 0.000000 5 C 2.389124 2.570606 2.503433 1.533445 0.000000 6 C 1.343819 2.389196 2.881851 2.502064 1.501203 7 H 3.355492 3.281665 2.186379 1.118387 2.193018 8 H 3.873026 3.248698 2.177076 1.121705 2.163904 9 H 2.851904 2.192898 1.118394 2.186398 3.280675 10 H 3.454010 2.164013 1.121687 2.177131 3.250179 11 H 2.181852 1.117465 2.195855 3.483988 3.687534 12 H 1.094563 2.256752 3.381213 3.928128 3.440020 13 H 2.173037 3.440102 3.927610 3.381652 2.256742 14 H 3.349034 3.687522 3.484099 2.195845 1.117450 15 C 2.853802 2.537256 3.846753 4.274383 3.507965 16 C 2.455721 1.574694 2.490925 2.926417 2.543207 17 C 2.848388 2.543250 2.927664 2.490892 1.574841 18 C 3.346810 3.506870 4.274829 3.847090 2.537997 19 O 3.306901 3.470533 4.642292 4.642441 3.471825 20 O 3.482545 3.175344 4.610445 5.290455 4.631729 21 O 4.248730 4.630419 5.291005 4.611261 3.176017 22 H 3.437980 2.219505 2.752977 3.356615 3.340755 23 H 3.883182 3.341589 3.359253 2.753482 2.219559 6 7 8 9 10 6 C 0.000000 7 H 2.853497 0.000000 8 H 3.454039 1.804626 0.000000 9 H 3.353310 2.317359 2.925246 0.000000 10 H 3.873486 2.924177 2.285896 1.804641 0.000000 11 H 3.349075 4.181493 4.166975 2.519629 2.527283 12 H 2.173032 4.284255 4.944299 3.501515 4.295521 13 H 1.094565 3.503191 4.295956 4.281601 4.944656 14 H 2.181852 2.519031 2.527806 4.180223 4.168462 15 C 3.348665 5.240646 4.702527 4.708749 4.112708 16 C 2.848936 3.969594 3.266829 3.487753 2.672053 17 C 2.455503 3.487743 2.670827 3.970081 3.270143 18 C 2.853275 4.709446 4.112354 5.239902 4.705136 19 O 3.307929 5.536924 5.045644 5.535773 5.046934 20 O 4.251353 6.218250 5.768689 5.330373 4.815340 21 O 3.481151 5.331335 4.816266 6.217272 5.771753 22 H 3.883281 4.444899 3.397292 3.761040 2.452543 23 H 3.437762 3.760830 2.451881 4.447181 3.402604 11 12 13 14 15 11 H 0.000000 12 H 2.469962 0.000000 13 H 4.324221 2.622384 0.000000 14 H 4.803985 4.324182 2.470008 0.000000 15 C 2.834042 3.245782 4.065085 4.358843 0.000000 16 C 2.223059 3.249446 3.824842 3.520753 1.519945 17 C 3.520703 3.824083 3.249189 2.223272 2.418444 18 C 4.357234 4.062530 3.245450 2.835776 2.280563 19 O 4.018760 3.710860 3.712667 4.021053 1.400329 20 O 3.043724 3.528294 4.904288 5.523987 1.220839 21 O 5.522077 4.900587 3.526673 3.045805 3.401484 22 H 2.549034 4.194050 4.894093 4.260142 2.181229 23 H 4.261034 4.893752 4.193498 2.548658 3.207740 16 17 18 19 20 16 C 0.000000 17 C 1.551433 0.000000 18 C 2.418270 1.519996 0.000000 19 O 2.414506 2.414677 1.400383 0.000000 20 O 2.512961 3.629467 3.401569 2.221525 0.000000 21 O 3.629305 2.513055 1.220835 2.221444 4.419934 22 H 1.116288 2.238373 3.208176 3.198875 2.912257 23 H 2.238400 1.116293 2.181165 3.198522 4.382176 21 22 23 21 O 0.000000 22 H 4.382790 0.000000 23 H 2.912514 2.426319 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3051411 0.9031162 0.6722737 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2778199450 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000274 0.000000 0.000359 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.154868793856 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.36D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.23D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=1.92D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.28D-07 Max=5.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.01D-08 Max=8.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.49D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.51D-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 0.002519170 0.000003582 -0.002127203 2 6 -0.012830619 0.002426048 -0.009672219 3 6 -0.004855166 -0.000059385 0.000497704 4 6 -0.004855155 0.000086544 0.000511878 5 6 -0.012912499 -0.002460079 -0.009707367 6 6 0.002507458 -0.000024827 -0.002136982 7 1 -0.001557083 0.000045143 0.001672527 8 1 0.001138765 0.000214973 0.000335266 9 1 -0.001554408 -0.000038340 0.001661904 10 1 0.001130505 -0.000210958 0.000335465 11 1 -0.000937508 0.000149959 -0.000712804 12 1 0.002904165 -0.000341407 0.000019127 13 1 0.002903976 0.000336807 0.000016803 14 1 -0.000945660 -0.000152562 -0.000715437 15 6 0.006049728 -0.000252160 0.005797195 16 6 0.007228999 -0.000688375 0.012293266 17 6 0.007251733 0.000679937 0.012302416 18 6 0.006076774 0.000263097 0.005810006 19 8 0.002277056 0.000013848 -0.010322491 20 8 -0.000603877 0.001799369 -0.003375899 21 8 -0.000594185 -0.001788118 -0.003382650 22 1 -0.000170550 0.001019068 0.000449260 23 1 -0.000171619 -0.001022163 0.000450238 ------------------------------------------------------------------- Cartesian Forces: Max 0.012912499 RMS 0.004385844 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 = 0.000008432 at pt 33 Maximum DWI gradient std dev = 0.007710998 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 = 0.25808 NET REACTION COORDINATE UP TO THIS POINT = 4.13989 # 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 0.924526 -0.670505 1.433784 2 6 0 1.154018 -1.284228 0.080409 3 6 0 2.463854 -0.762945 -0.525096 4 6 0 2.464108 0.760396 -0.527457 5 6 0 1.155309 1.284306 0.078167 6 6 0 0.925535 0.673249 1.432679 7 1 0 3.337100 1.157521 0.048438 8 1 0 2.551306 1.143388 -1.577431 9 1 0 3.335796 -1.158590 0.053417 10 1 0 2.552490 -1.149307 -1.573697 11 1 0 1.152658 -2.401551 0.122621 12 1 0 0.723045 -1.313445 2.296124 13 1 0 0.725058 1.317916 2.293963 14 1 0 1.155377 2.401693 0.118391 15 6 0 -1.341408 -1.140623 -0.225023 16 6 0 0.002867 -0.775917 -0.826727 17 6 0 0.002961 0.775625 -0.827333 18 6 0 -1.341021 1.140662 -0.225058 19 8 0 -2.056329 0.000112 0.155064 20 8 0 -1.872568 -2.208746 0.032512 21 8 0 -1.871940 2.208838 0.032740 22 1 0 0.099897 -1.202623 -1.854888 23 1 0 0.099081 1.201526 -1.855923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503644 0.000000 3 C 2.493047 1.534289 0.000000 4 C 2.874762 2.503262 1.523342 0.000000 5 C 2.390030 2.568534 2.503487 1.534346 0.000000 6 C 1.343754 2.390094 2.874362 2.493378 1.503626 7 H 3.328870 3.275517 2.186250 1.118695 2.185674 8 H 3.873504 3.254868 2.179257 1.121040 2.170177 9 H 2.820969 2.185560 1.118702 2.186266 3.274580 10 H 3.453180 2.170252 1.121025 2.179310 3.256261 11 H 2.183509 1.118121 2.196316 3.484309 3.686126 12 H 1.094347 2.257428 3.360468 3.912125 3.443035 13 H 2.175664 3.443106 3.911583 3.360883 2.257431 14 H 3.349918 3.686116 3.484411 2.196304 1.118111 15 C 2.847299 2.518146 3.835714 4.264656 3.493679 16 C 2.443456 1.551265 2.479437 2.916766 2.528136 17 C 2.837821 2.528224 2.917968 2.479396 1.551319 18 C 3.341375 3.492652 4.265069 3.836021 2.518778 19 O 3.312152 3.458529 4.634320 4.634459 3.459722 20 O 3.486185 3.165004 4.604979 5.285464 4.622936 21 O 4.251325 4.621709 5.285998 4.605770 3.165605 22 H 3.431985 2.205267 2.747719 3.347389 3.321959 23 H 3.874021 3.322837 3.349985 2.748231 2.205261 6 7 8 9 10 6 C 0.000000 7 H 2.822462 0.000000 8 H 3.453248 1.805858 0.000000 9 H 3.326764 2.316117 2.928172 0.000000 10 H 3.873885 2.927181 2.292698 1.805866 0.000000 11 H 3.349960 4.176635 4.172887 2.513132 2.530837 12 H 2.175658 4.241585 4.937913 3.446764 4.283610 13 H 1.094348 3.448314 4.284079 4.238995 4.938166 14 H 2.183506 2.512524 2.531356 4.175412 4.174288 15 C 3.343222 5.219644 4.711574 4.685519 4.120853 16 C 2.838364 3.952367 3.277473 3.468358 2.682901 17 C 2.443211 3.468329 2.681783 3.952809 3.280627 18 C 2.846725 4.686140 4.120574 5.218882 4.714044 19 O 3.313144 5.517249 5.053604 5.516152 5.054798 20 O 4.253909 6.202633 5.779220 5.313222 4.825294 21 O 3.484785 5.314096 4.826276 6.201654 5.782158 22 H 3.874102 4.435360 3.404432 3.756941 2.469235 23 H 3.431765 3.756767 2.468673 4.437573 3.409587 11 12 13 14 15 11 H 0.000000 12 H 2.468331 0.000000 13 H 4.328048 2.631362 0.000000 14 H 4.803246 4.328011 2.468372 0.000000 15 C 2.816232 3.263130 4.081665 4.347398 0.000000 16 C 2.205894 3.249583 3.826800 3.509805 1.517278 17 C 3.509795 3.826057 3.249307 2.206027 2.417046 18 C 4.345871 4.079138 3.262755 2.817829 2.281285 19 O 4.008321 3.746263 3.748014 4.010484 1.398877 20 O 3.032704 3.558471 4.929419 5.516518 1.220386 21 O 5.514704 4.925782 3.556862 3.034662 3.400999 22 H 2.540920 4.198987 4.894579 4.242518 2.176617 23 H 4.243445 4.894273 4.198446 2.540488 3.196953 16 17 18 19 20 16 C 0.000000 17 C 1.551542 0.000000 18 C 2.416881 1.517325 0.000000 19 O 2.409652 2.409813 1.398932 0.000000 20 O 2.511683 3.628142 3.401091 2.219874 0.000000 21 O 3.627994 2.511788 1.220382 2.219781 4.417584 22 H 1.117411 2.231307 3.197433 3.183675 2.909499 23 H 2.231319 1.117421 2.176539 3.183278 4.368472 21 22 23 21 O 0.000000 22 H 4.369135 0.000000 23 H 2.909751 2.404150 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086055 0.9069129 0.6738586 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.8011932309 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000384 0.000000 0.000484 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.157154868554 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.50D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.24D-07 Max=4.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.41D-08 Max=9.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.44D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=1.62D-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 0.003619775 -0.000210565 -0.001033414 2 6 -0.004906786 -0.000555875 -0.003252624 3 6 -0.003274681 -0.000183824 0.001052234 4 6 -0.003276635 0.000211662 0.001068800 5 6 -0.004948251 0.000536119 -0.003274065 6 6 0.003606083 0.000190981 -0.001045408 7 1 -0.000965144 -0.000148395 0.001015714 8 1 0.000681825 0.000165678 0.000370769 9 1 -0.000961095 0.000152470 0.001006962 10 1 0.000675778 -0.000160769 0.000368691 11 1 -0.000557493 -0.000056529 -0.000375872 12 1 0.002063809 0.000009215 -0.000083568 13 1 0.002062309 -0.000012425 -0.000085535 14 1 -0.000563893 0.000054957 -0.000377999 15 6 0.003166288 -0.000313794 0.003970122 16 6 0.000872654 0.000459549 0.004540047 17 6 0.000869046 -0.000482234 0.004534729 18 6 0.003183335 0.000322064 0.003979323 19 8 0.000334151 0.000011786 -0.007641291 20 8 -0.000621680 0.000746989 -0.002554404 21 8 -0.000607882 -0.000733985 -0.002559784 22 1 -0.000224968 0.000483766 0.000188383 23 1 -0.000226548 -0.000486841 0.000188189 ------------------------------------------------------------------- Cartesian Forces: Max 0.007641291 RMS 0.002107280 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 = 0.000004312 at pt 33 Maximum DWI gradient std dev = 0.015638755 at pt 37 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 = 0.25592 NET REACTION COORDINATE UP TO THIS POINT = 4.39581 # 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 0.935418 -0.670644 1.432263 2 6 0 1.146587 -1.286566 0.076160 3 6 0 2.457976 -0.763313 -0.521948 4 6 0 2.458224 0.760835 -0.524259 5 6 0 1.147797 1.286608 0.073878 6 6 0 0.936387 0.673340 1.431131 7 1 0 3.320889 1.153602 0.070873 8 1 0 2.564879 1.147600 -1.570230 9 1 0 3.319660 -1.154571 0.075603 10 1 0 2.565917 -1.153358 -1.566553 11 1 0 1.141418 -2.404153 0.116148 12 1 0 0.770524 -1.314913 2.301260 13 1 0 0.772476 1.319318 2.299044 14 1 0 1.143971 2.404263 0.111871 15 6 0 -1.337423 -1.141226 -0.218402 16 6 0 0.002403 -0.775186 -0.820457 17 6 0 0.002483 0.774830 -0.821087 18 6 0 -1.337006 1.141278 -0.218426 19 8 0 -2.058358 0.000131 0.143521 20 8 0 -1.874053 -2.208567 0.028676 21 8 0 -1.873389 2.208684 0.028894 22 1 0 0.093372 -1.195461 -1.852494 23 1 0 0.092513 1.194260 -1.853561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504316 0.000000 3 C 2.479054 1.533385 0.000000 4 C 2.862874 2.504545 1.524149 0.000000 5 C 2.391892 2.573176 2.504746 1.533436 0.000000 6 C 1.343985 2.391937 2.862468 2.479353 1.504303 7 H 3.297230 3.268339 2.184175 1.119214 2.177161 8 H 3.869899 3.263023 2.182181 1.120276 2.174979 9 H 2.785556 2.177078 1.119218 2.184190 3.267469 10 H 3.447381 2.175029 1.120262 2.182226 3.264278 11 H 2.186241 1.118314 2.198373 3.487298 3.691009 12 H 1.094271 2.256833 3.335005 3.891094 3.445501 13 H 2.176651 3.445549 3.890534 3.335370 2.256834 14 H 3.352906 3.691003 3.487387 2.198358 1.118307 15 C 2.848148 2.505633 3.826226 4.256562 3.486563 16 C 2.440531 1.540971 2.473679 2.911727 2.522450 17 C 2.835021 2.522574 2.912870 2.473655 1.540981 18 C 3.342416 3.485606 4.256934 3.826493 2.506154 19 O 3.327685 3.454244 4.628495 4.628619 3.455330 20 O 3.496911 3.158576 4.599828 5.281260 4.620592 21 O 4.260208 4.619444 5.281753 4.600557 3.159084 22 H 3.431341 2.199380 2.747446 3.344223 3.314120 23 H 3.871046 3.315026 3.346745 2.747998 2.199358 6 7 8 9 10 6 C 0.000000 7 H 2.786899 0.000000 8 H 3.447474 1.806877 0.000000 9 H 3.295255 2.308178 2.928900 0.000000 10 H 3.870181 2.928005 2.300962 1.806878 0.000000 11 H 3.352936 4.172501 4.181514 2.511540 2.534791 12 H 2.176646 4.191963 4.926674 3.387824 4.267260 13 H 1.094270 3.389192 4.267725 4.189507 4.926804 14 H 2.186236 2.510937 2.535279 4.171359 4.182787 15 C 3.344221 5.200941 4.721665 4.666373 4.129615 16 C 2.835525 3.940437 3.290221 3.457030 2.696531 17 C 2.440278 3.457005 2.695561 3.940851 3.293148 18 C 2.847511 4.666888 4.129422 5.200185 4.723941 19 O 3.328610 5.502007 5.062406 5.501003 5.063478 20 O 4.262727 6.188165 5.790032 5.299789 4.834413 21 O 3.495481 5.300518 4.835424 6.187199 5.792773 22 H 3.871083 4.431062 3.417303 3.758746 2.489381 23 H 3.431134 3.758659 2.488986 4.433189 3.422195 11 12 13 14 15 11 H 0.000000 12 H 2.469559 0.000000 13 H 4.331904 2.634233 0.000000 14 H 4.808418 4.331877 2.469583 0.000000 15 C 2.802064 3.289727 4.104081 4.340148 0.000000 16 C 2.197298 3.259821 3.835524 3.504469 1.513799 17 C 3.504499 3.834835 3.259535 2.197375 2.414507 18 C 4.338734 4.101632 3.289266 2.803476 2.282504 19 O 4.002487 3.793119 3.794754 4.004468 1.397652 20 O 3.023074 3.599590 4.960308 5.513038 1.219933 21 O 5.511347 4.956780 3.597937 3.024831 3.401516 22 H 2.536708 4.210282 4.901078 4.233262 2.172642 23 H 4.234210 4.900836 4.209765 2.536256 3.189507 16 17 18 19 20 16 C 0.000000 17 C 1.550015 0.000000 18 C 2.414393 1.513841 0.000000 19 O 2.403560 2.403683 1.397702 0.000000 20 O 2.509321 3.625484 3.401608 2.219347 0.000000 21 O 3.625392 2.509442 1.219930 2.219248 4.417251 22 H 1.118038 2.225783 3.190064 3.169141 2.904469 23 H 2.225790 1.118048 2.172556 3.168679 4.357686 21 22 23 21 O 0.000000 22 H 4.358437 0.000000 23 H 2.904731 2.389722 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3101252 0.9087962 0.6742395 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0549705442 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000537 0.000000 0.000612 Rot= 1.000000 0.000000 -0.000018 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.158279387122 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.24D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.94D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.48D-08 Max=7.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.32D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=1.64D-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 0.003914756 -0.000243449 0.000181164 2 6 -0.001339922 -0.000848557 -0.000475162 3 6 -0.001162849 -0.000165909 0.001007932 4 6 -0.001162883 0.000190786 0.001026229 5 6 -0.001360856 0.000840458 -0.000484473 6 6 0.003900378 0.000229258 0.000172611 7 1 -0.000360652 -0.000129986 0.000350532 8 1 0.000241538 0.000045169 0.000263878 9 1 -0.000356809 0.000130945 0.000345186 10 1 0.000237956 -0.000040687 0.000259832 11 1 -0.000208023 -0.000061806 -0.000089932 12 1 0.001145992 0.000219795 -0.000171143 13 1 0.001143294 -0.000221509 -0.000171617 14 1 -0.000212191 0.000060985 -0.000090778 15 6 0.000159199 -0.000196517 0.001339324 16 6 -0.000640586 0.000174085 0.001086302 17 6 -0.000645853 -0.000196844 0.001075508 18 6 0.000165731 0.000199225 0.001338624 19 8 -0.001699260 0.000006699 -0.004278548 20 8 -0.000726175 -0.000158655 -0.001402976 21 8 -0.000706117 0.000169736 -0.001407294 22 1 -0.000162875 0.000093038 0.000062884 23 1 -0.000163796 -0.000096260 0.000061916 ------------------------------------------------------------------- Cartesian Forces: Max 0.004278548 RMS 0.001063313 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 = 0.000000377 at pt 21 Maximum DWI gradient std dev = 0.029860706 at pt 37 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 = 0.25233 NET REACTION COORDINATE UP TO THIS POINT = 4.64815 # 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 0.952776 -0.670750 1.433723 2 6 0 1.143248 -1.288764 0.075636 3 6 0 2.455192 -0.763678 -0.518752 4 6 0 2.455438 0.761300 -0.520972 5 6 0 1.144371 1.288781 0.073330 6 6 0 0.953675 0.673393 1.432566 7 1 0 3.313341 1.150870 0.083445 8 1 0 2.572143 1.149652 -1.564658 9 1 0 3.312210 -1.151780 0.087871 10 1 0 2.573016 -1.155165 -1.561128 11 1 0 1.134847 -2.406359 0.114273 12 1 0 0.815900 -1.314101 2.307921 13 1 0 0.817711 1.318435 2.305658 14 1 0 1.137202 2.406447 0.109971 15 6 0 -1.339527 -1.141602 -0.216281 16 6 0 -0.000182 -0.774849 -0.816058 17 6 0 -0.000113 0.774401 -0.816734 18 6 0 -1.339089 1.141654 -0.216331 19 8 0 -2.066213 0.000147 0.131704 20 8 0 -1.877102 -2.209609 0.024998 21 8 0 -1.876357 2.209758 0.025198 22 1 0 0.088078 -1.193269 -1.849500 23 1 0 0.087209 1.191907 -1.850635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504201 0.000000 3 C 2.465370 1.533039 0.000000 4 C 2.851244 2.506102 1.524980 0.000000 5 C 2.393144 2.577546 2.506272 1.533077 0.000000 6 C 1.344143 2.393169 2.850854 2.465630 1.504191 7 H 3.273197 3.265146 2.182786 1.119412 2.173373 8 H 3.863483 3.267748 2.183673 1.119696 2.177359 9 H 2.758557 2.173318 1.119416 2.182802 3.264364 10 H 3.439327 2.177403 1.119685 2.183710 3.268845 11 H 2.187793 1.118294 2.200553 3.490209 3.695379 12 H 1.094010 2.256302 3.313657 3.872726 3.446199 13 H 2.176091 3.446224 3.872187 3.313969 2.256297 14 H 3.354917 3.695375 3.490284 2.200532 1.118289 15 C 2.863366 2.504205 3.825468 4.256246 3.487174 16 C 2.445502 1.538395 2.473334 2.911512 2.521821 17 C 2.839193 2.521953 2.912560 2.473334 1.538391 18 C 3.355611 3.486283 4.256562 3.825691 2.504621 19 O 3.355540 3.459057 4.631374 4.631487 3.460034 20 O 3.515793 3.158011 4.599473 5.281599 4.622809 21 O 4.276126 4.621711 5.282000 4.600085 3.158372 22 H 3.435154 2.197419 2.749304 3.345104 3.312643 23 H 3.873719 3.313527 3.347472 2.749897 2.197411 6 7 8 9 10 6 C 0.000000 7 H 2.759735 0.000000 8 H 3.439421 1.807103 0.000000 9 H 3.271414 2.302655 2.928334 0.000000 10 H 3.863690 2.927541 2.304819 1.807102 0.000000 11 H 3.354936 4.171410 4.186865 2.513080 2.537870 12 H 2.176088 4.154707 4.914401 3.344628 4.252324 13 H 1.094009 3.345816 4.252749 4.152478 4.914451 14 H 2.187788 2.512520 2.538301 4.170387 4.187984 15 C 3.357332 5.195618 4.729601 4.661680 4.137244 16 C 2.839641 3.936615 3.298630 3.454143 2.705757 17 C 2.445254 3.454133 2.704941 3.937000 3.301263 18 C 2.862673 4.662087 4.137123 5.194897 4.731641 19 O 3.356371 5.501463 5.070833 5.500572 5.071772 20 O 4.278580 6.183602 5.797190 5.296405 4.840578 21 O 3.514283 5.296943 4.841552 6.182644 5.799660 22 H 3.873712 4.430981 3.426513 3.761669 2.501905 23 H 3.434972 3.761685 2.501692 4.432979 3.431005 11 12 13 14 15 11 H 0.000000 12 H 2.471204 0.000000 13 H 4.333225 2.632538 0.000000 14 H 4.812808 4.333208 2.471211 0.000000 15 C 2.798464 3.323735 4.131057 4.339272 0.000000 16 C 2.194455 3.273534 3.846544 3.503115 1.512641 17 C 3.503162 3.845931 3.273247 2.194503 2.413636 18 C 4.337978 4.128748 3.323171 2.799677 2.283256 19 O 4.004792 3.843142 3.844604 4.006572 1.397411 20 O 3.019688 3.642242 4.991044 5.513730 1.219771 21 O 5.512152 4.987650 3.640461 3.021161 3.402662 22 H 2.534506 4.222378 4.909823 4.230620 2.169823 23 H 4.231539 4.909649 4.221897 2.534082 3.186213 16 17 18 19 20 16 C 0.000000 17 C 1.549250 0.000000 18 C 2.413571 1.512685 0.000000 19 O 2.401532 2.401619 1.397453 0.000000 20 O 2.507735 3.624350 3.402743 2.220399 0.000000 21 O 3.624310 2.507866 1.219770 2.220308 4.419367 22 H 1.118422 2.223984 3.186834 3.160757 2.899762 23 H 2.223986 1.118430 2.169747 3.160251 4.352795 21 22 23 21 O 0.000000 22 H 4.353629 0.000000 23 H 2.900062 2.385176 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098638 0.9069317 0.6727248 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.9149856433 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000661 0.000000 0.000533 Rot= 1.000000 -0.000001 -0.000073 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.158876633343 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.29D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.94D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.21D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.74D-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 0.003007043 -0.000136189 0.000637403 2 6 -0.000257462 -0.000180630 0.000239672 3 6 -0.000171649 -0.000057927 0.000267013 4 6 -0.000171046 0.000076466 0.000284380 5 6 -0.000271848 0.000177981 0.000238177 6 6 0.002993876 0.000127582 0.000633965 7 1 -0.000069854 -0.000025754 0.000073979 8 1 0.000053885 0.000007490 0.000069687 9 1 -0.000067359 0.000025781 0.000070207 10 1 0.000051522 -0.000004016 0.000066114 11 1 -0.000053513 -0.000007663 0.000004813 12 1 0.000614071 0.000133837 -0.000104679 13 1 0.000611393 -0.000134370 -0.000103961 14 1 -0.000056348 0.000007222 0.000004797 15 6 -0.000750804 -0.000019748 0.000012375 16 6 -0.000414907 0.000049511 0.000864012 17 6 -0.000415446 -0.000064955 0.000855338 18 6 -0.000747481 0.000018200 0.000004644 19 8 -0.002103136 0.000003039 -0.002664308 20 8 -0.000857444 -0.000215032 -0.000783392 21 8 -0.000835168 0.000221521 -0.000788885 22 1 -0.000044309 0.000021320 0.000059797 23 1 -0.000044014 -0.000023667 0.000058852 ------------------------------------------------------------------- Cartesian Forces: Max 0.003007043 RMS 0.000737100 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 = 0.000000118 at pt 35 Maximum DWI gradient std dev = 0.031525156 at pt 35 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 = 0.25344 NET REACTION COORDINATE UP TO THIS POINT = 4.90159 # 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 0.970720 -0.670781 1.437834 2 6 0 1.143200 -1.289283 0.077801 3 6 0 2.454601 -0.763856 -0.518848 4 6 0 2.454846 0.761587 -0.520950 5 6 0 1.144235 1.289289 0.075498 6 6 0 0.971535 0.673378 1.436670 7 1 0 3.312223 1.150236 0.084930 8 1 0 2.572771 1.150467 -1.564005 9 1 0 3.311198 -1.151127 0.089024 10 1 0 2.573472 -1.155698 -1.560678 11 1 0 1.133182 -2.406856 0.115859 12 1 0 0.853003 -1.313796 2.314803 13 1 0 0.854637 1.318060 2.312522 14 1 0 1.135334 2.406934 0.111564 15 6 0 -1.344317 -1.141718 -0.217021 16 6 0 -0.002116 -0.774639 -0.809648 17 6 0 -0.002044 0.774100 -0.810376 18 6 0 -1.343859 1.141755 -0.217129 19 8 0 -2.076678 0.000160 0.119148 20 8 0 -1.881902 -2.210335 0.021409 21 8 0 -1.881047 2.210510 0.021574 22 1 0 0.086589 -1.191766 -1.844043 23 1 0 0.085766 1.190242 -1.845249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503989 0.000000 3 C 2.457473 1.533570 0.000000 4 C 2.844494 2.506988 1.525444 0.000000 5 C 2.393312 2.578573 2.507132 1.533598 0.000000 6 C 1.344159 2.393331 2.844148 2.457697 1.503981 7 H 3.260228 3.264348 2.182616 1.119479 2.172463 8 H 3.859346 3.269799 2.184251 1.119418 2.178981 9 H 2.743695 2.172425 1.119484 2.182632 3.263669 10 H 3.434390 2.179022 1.119410 2.184282 3.270742 11 H 2.188143 1.118266 2.201920 3.491612 3.696382 12 H 1.093800 2.255879 3.301080 3.861944 3.446063 13 H 2.175785 3.446082 3.861465 3.301348 2.255874 14 H 3.355357 3.696380 3.491675 2.201898 1.118262 15 C 2.884393 2.509269 3.829576 4.260115 3.491168 16 C 2.451199 1.537587 2.473892 2.912045 2.521390 17 C 2.844011 2.521506 2.912971 2.473911 1.537579 18 C 3.373643 3.490328 4.260362 3.829752 2.509584 19 O 3.387585 3.468715 4.639316 4.639420 3.469588 20 O 3.537505 3.162713 4.603199 5.285249 4.626856 21 O 4.294207 4.625774 5.285523 4.603660 3.162893 22 H 3.438580 2.195318 2.747131 3.342874 3.310421 23 H 3.876234 3.311244 3.345029 2.747736 2.195322 6 7 8 9 10 6 C 0.000000 7 H 2.744707 0.000000 8 H 3.434476 1.807146 0.000000 9 H 3.258680 2.301366 2.928329 0.000000 10 H 3.859510 2.927646 2.306168 1.807146 0.000000 11 H 3.355371 4.171580 4.189142 2.514226 2.539805 12 H 2.175782 4.134192 4.906664 3.320132 4.243154 13 H 1.093799 3.321153 4.243529 4.132254 4.906684 14 H 2.188139 2.513731 2.540171 4.170694 4.190105 15 C 3.375268 5.198806 4.734137 4.665573 4.141820 16 C 2.844415 3.935767 3.302292 3.453608 2.709779 17 C 2.450962 3.453609 2.709111 3.936114 3.304596 18 C 2.883657 4.665877 4.141756 5.198134 4.735915 19 O 3.388316 5.510363 5.076770 5.509590 5.077570 20 O 4.296611 6.186793 5.801090 5.300451 4.844132 21 O 3.535887 5.300778 4.845024 6.185836 5.803242 22 H 3.876206 4.428389 3.427183 3.759854 2.503235 23 H 3.438420 3.759949 2.503173 4.430218 3.431195 11 12 13 14 15 11 H 0.000000 12 H 2.471565 0.000000 13 H 4.333349 2.631857 0.000000 14 H 4.813792 4.333336 2.471568 0.000000 15 C 2.801675 3.356777 4.157462 4.341608 0.000000 16 C 2.193080 3.283917 3.855044 3.502118 1.512434 17 C 3.502161 3.854498 3.283638 2.193114 2.413322 18 C 4.340421 4.155311 3.356129 2.802698 2.283473 19 O 4.012099 3.889783 3.891061 4.013682 1.397587 20 O 3.022958 3.680101 5.018706 5.516431 1.219750 21 O 5.514938 5.015442 3.678162 3.024109 3.403298 22 H 2.532394 4.230636 4.915908 4.227873 2.167301 23 H 4.228729 4.915780 4.230196 2.532005 3.183442 16 17 18 19 20 16 C 0.000000 17 C 1.548740 0.000000 18 C 2.413280 1.512475 0.000000 19 O 2.401413 2.401480 1.397621 0.000000 20 O 2.507084 3.623891 3.403365 2.221211 0.000000 21 O 3.623870 2.507203 1.219749 2.221135 4.420845 22 H 1.118855 2.222826 3.184078 3.155080 2.896955 23 H 2.222826 1.118860 2.167246 3.154571 4.349719 21 22 23 21 O 0.000000 22 H 4.350587 0.000000 23 H 2.897297 2.382009 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3094158 0.9029656 0.6704139 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.6177366896 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000667 0.000000 0.000351 Rot= 1.000000 -0.000001 -0.000120 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.159287158061 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=5.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.94D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=3.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.59D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.15D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.80D-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 0.002105734 -0.000064988 0.000640980 2 6 0.000132045 -0.000005592 0.000443651 3 6 -0.000043143 -0.000013526 -0.000215646 4 6 -0.000042739 0.000027027 -0.000200456 5 6 0.000121359 0.000004610 0.000445278 6 6 0.002095321 0.000058892 0.000640419 7 1 0.000009127 -0.000002353 -0.000030188 8 1 -0.000022639 0.000006247 -0.000015407 9 1 0.000010341 0.000002336 -0.000033553 10 1 -0.000024453 -0.000003311 -0.000017778 11 1 0.000001492 0.000002591 0.000032462 12 1 0.000355316 0.000058858 -0.000027609 13 1 0.000353254 -0.000059081 -0.000026693 14 1 -0.000000598 -0.000002801 0.000032750 15 6 -0.000622656 0.000010146 -0.000109776 16 6 -0.000175128 0.000022062 0.000925407 17 6 -0.000174163 -0.000032809 0.000919222 18 6 -0.000619934 -0.000012438 -0.000117884 19 8 -0.001671328 0.000001688 -0.002185809 20 8 -0.000899579 -0.000053387 -0.000612950 21 8 -0.000881029 0.000057485 -0.000620402 22 1 -0.000003614 0.000015737 0.000067310 23 1 -0.000002988 -0.000017392 0.000066670 ------------------------------------------------------------------- Cartesian Forces: Max 0.002185809 RMS 0.000576500 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 = 0.000000047 at pt 71 Maximum DWI gradient std dev = 0.020680084 at pt 35 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 = 0.25689 NET REACTION COORDINATE UP TO THIS POINT = 5.15848 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987288 -0.670789 1.443161 2 6 0 1.145046 -1.289376 0.081653 3 6 0 2.454150 -0.763932 -0.521765 4 6 0 2.454397 0.761771 -0.523738 5 6 0 1.145998 1.289374 0.079371 6 6 0 0.988019 0.673337 1.442001 7 1 0 3.314117 1.150148 0.079019 8 1 0 2.568242 1.150932 -1.567037 9 1 0 3.313198 -1.151044 0.082771 10 1 0 2.568771 -1.155868 -1.563934 11 1 0 1.134479 -2.406921 0.119674 12 1 0 0.883046 -1.313721 2.321779 13 1 0 0.884504 1.317906 2.319504 14 1 0 1.136432 2.406991 0.115411 15 6 0 -1.348899 -1.141852 -0.217899 16 6 0 -0.002964 -0.774576 -0.801408 17 6 0 -0.002881 0.773952 -0.802182 18 6 0 -1.348422 1.141870 -0.218076 19 8 0 -2.087063 0.000171 0.105521 20 8 0 -1.887943 -2.210422 0.017461 21 8 0 -1.886979 2.210622 0.017569 22 1 0 0.087058 -1.190146 -1.836816 23 1 0 0.086306 1.188474 -1.838085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503742 0.000000 3 C 2.453832 1.534262 0.000000 4 C 2.841360 2.507609 1.525704 0.000000 5 C 2.393188 2.578752 2.507727 1.534280 0.000000 6 C 1.344126 2.393208 2.841066 2.454020 1.503735 7 H 3.254355 3.264377 2.182702 1.119496 2.172585 8 H 3.857379 3.270898 2.184563 1.119322 2.180048 9 H 2.736998 2.172561 1.119501 2.182716 3.263802 10 H 3.432056 2.180086 1.119316 2.184589 3.271688 11 H 2.188021 1.118241 2.202813 3.492387 3.696532 12 H 1.093709 2.255527 3.294902 3.856653 3.445815 13 H 2.175649 3.445835 3.856248 3.295129 2.255524 14 H 3.355278 3.696531 3.492438 2.202792 1.118238 15 C 2.904959 2.516198 3.833842 4.264080 3.496247 16 C 2.455496 1.537122 2.472999 2.911372 2.521066 17 C 2.847678 2.521155 2.912168 2.473033 1.537114 18 C 3.391310 3.495451 4.264254 3.833971 2.516418 19 O 3.419225 3.479947 4.647575 4.647672 3.480720 20 O 3.559500 3.170404 4.608348 5.289872 4.632192 21 O 4.312337 4.631119 5.290014 4.608658 3.170404 22 H 3.440697 2.193105 2.741194 3.337432 3.307741 23 H 3.877525 3.308484 3.339352 2.741795 2.193118 6 7 8 9 10 6 C 0.000000 7 H 2.737846 0.000000 8 H 3.432130 1.807161 0.000000 9 H 3.253049 2.301195 2.928467 0.000000 10 H 3.857514 2.927891 2.306802 1.807162 0.000000 11 H 3.355292 4.171955 4.190344 2.515035 2.541035 12 H 2.175644 4.124406 4.902784 3.308362 4.238555 13 H 1.093708 3.309220 4.238875 4.122771 4.902795 14 H 2.188018 2.514615 2.541338 4.171209 4.191152 15 C 3.392840 5.204339 4.735085 4.671791 4.142480 16 C 2.848049 3.934812 3.302252 3.452598 2.709364 17 C 2.455272 3.452610 2.708836 3.935115 3.304219 18 C 2.904193 4.672002 4.142468 5.203716 4.736595 19 O 3.419862 5.522309 5.078737 5.521651 5.079399 20 O 4.314688 6.193436 5.802320 5.308334 4.845120 21 O 3.557789 5.308463 4.845918 6.192486 5.804146 22 H 3.877492 4.422817 3.421944 3.754241 2.496906 23 H 3.440555 3.754401 2.496975 4.424462 3.425453 11 12 13 14 15 11 H 0.000000 12 H 2.471350 0.000000 13 H 4.333136 2.631628 0.000000 14 H 4.813913 4.333123 2.471356 0.000000 15 C 2.807404 3.385422 4.180540 4.345371 0.000000 16 C 2.192423 3.290895 3.860851 3.501592 1.512255 17 C 3.501622 3.860359 3.290632 2.192447 2.413184 18 C 4.344282 4.178545 3.384710 2.808245 2.283722 19 O 4.021520 3.931877 3.932983 4.022909 1.397750 20 O 3.030527 3.713803 5.043309 5.520592 1.219756 21 O 5.519178 5.040180 3.711733 3.031360 3.403536 22 H 2.530906 4.235892 4.919476 4.225136 2.164532 23 H 4.225914 4.919375 4.235496 2.530553 3.180446 16 17 18 19 20 16 C 0.000000 17 C 1.548528 0.000000 18 C 2.413151 1.512291 0.000000 19 O 2.401296 2.401349 1.397777 0.000000 20 O 2.507059 3.623777 3.403590 2.221290 0.000000 21 O 3.623760 2.507157 1.219755 2.221230 4.421044 22 H 1.119318 2.221765 3.181072 3.149021 2.894812 23 H 2.221763 1.119321 2.164497 3.148524 4.346631 21 22 23 21 O 0.000000 22 H 4.347504 0.000000 23 H 2.895184 2.378620 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3090380 0.8985603 0.6680461 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.3043141484 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000582 0.000000 0.000222 Rot= 1.000000 -0.000001 -0.000150 -0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.159603431912 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=5.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.65D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.34D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-09 Max=1.85D-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 0.001507917 -0.000033994 0.000538919 2 6 0.000230446 0.000008364 0.000447210 3 6 -0.000063555 -0.000007493 -0.000355845 4 6 -0.000063298 0.000017248 -0.000343512 5 6 0.000222357 -0.000009096 0.000450055 6 6 0.001500287 0.000028527 0.000539651 7 1 0.000016808 -0.000000756 -0.000068220 8 1 -0.000050822 0.000001688 -0.000027857 9 1 0.000017142 0.000000840 -0.000071215 10 1 -0.000052245 0.000000791 -0.000029236 11 1 0.000017291 0.000002267 0.000037309 12 1 0.000225664 0.000028567 0.000004304 13 1 0.000224208 -0.000028854 0.000005091 14 1 0.000015726 -0.000002375 0.000037749 15 6 -0.000442139 0.000012921 -0.000060143 16 6 -0.000060693 0.000006992 0.000843881 17 6 -0.000059559 -0.000014417 0.000839723 18 6 -0.000439869 -0.000014679 -0.000066973 19 8 -0.001179034 0.000001146 -0.001781696 20 8 -0.000796306 0.000025790 -0.000527824 21 8 -0.000783614 -0.000022314 -0.000536626 22 1 0.000006343 0.000012971 0.000062803 23 1 0.000006947 -0.000014133 0.000062450 ------------------------------------------------------------------- Cartesian Forces: Max 0.001781696 RMS 0.000453665 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 = 0.000000031 at pt 47 Maximum DWI gradient std dev = 0.013749618 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25821 NET REACTION COORDINATE UP TO THIS POINT = 5.41669 # 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 1.002865 -0.670797 1.448949 2 6 0 1.147671 -1.289449 0.086325 3 6 0 2.453377 -0.763971 -0.526064 4 6 0 2.453627 0.761915 -0.527904 5 6 0 1.148544 1.289438 0.084080 6 6 0 1.003517 0.673281 1.447805 7 1 0 3.317121 1.150221 0.069433 8 1 0 2.560807 1.151209 -1.571834 9 1 0 3.316300 -1.151133 0.072848 10 1 0 2.561172 -1.155850 -1.568960 11 1 0 1.137051 -2.406959 0.124599 12 1 0 0.909295 -1.313663 2.328783 13 1 0 0.910590 1.317747 2.326535 14 1 0 1.138814 2.407020 0.120397 15 6 0 -1.353021 -1.142025 -0.218555 16 6 0 -0.003210 -0.774604 -0.792304 17 6 0 -0.003112 0.773906 -0.793116 18 6 0 -1.352527 1.142029 -0.218806 19 8 0 -2.096711 0.000183 0.091751 20 8 0 -1.894523 -2.210182 0.013066 21 8 0 -1.893469 2.210409 0.013089 22 1 0 0.088339 -1.188450 -1.828779 23 1 0 0.087671 1.186650 -1.830099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503478 0.000000 3 C 2.452213 1.534932 0.000000 4 C 2.839951 2.508165 1.525887 0.000000 5 C 2.393034 2.578889 2.508258 1.534942 0.000000 6 C 1.344079 2.393057 2.839709 2.452366 1.503472 7 H 3.251916 3.264781 2.182842 1.119471 2.173091 8 H 3.856427 3.271584 2.184741 1.119298 2.180745 9 H 2.734293 2.173077 1.119475 2.182856 3.264304 10 H 3.430943 2.180780 1.119294 2.184762 3.272230 11 H 2.187732 1.118215 2.203517 3.492977 3.696637 12 H 1.093682 2.255223 3.291885 3.854043 3.445587 13 H 2.175541 3.445609 3.853708 3.292071 2.255222 14 H 3.355069 3.696637 3.493017 2.203497 1.118214 15 C 2.924521 2.523518 3.837467 4.267465 3.501633 16 C 2.458898 1.536744 2.470995 2.909784 2.520884 17 C 2.850616 2.520943 2.910451 2.471042 1.536736 18 C 3.408169 3.500883 4.267570 3.837556 2.523653 19 O 3.449575 3.491302 4.654990 4.655081 3.491979 20 O 3.581386 3.179317 4.613721 5.294565 4.638172 21 O 4.330334 4.637122 5.294591 4.613897 3.179161 22 H 3.442067 2.190892 2.733250 3.330283 3.304996 23 H 3.878124 3.305654 3.331966 2.733836 2.190912 6 7 8 9 10 6 C 0.000000 7 H 2.734986 0.000000 8 H 3.431004 1.807144 0.000000 9 H 3.250840 2.301357 2.928571 0.000000 10 H 3.856537 2.928097 2.307061 1.807145 0.000000 11 H 3.355084 4.172443 4.191125 2.515731 2.541955 12 H 2.175534 4.119832 4.900807 3.302928 4.236272 13 H 1.093681 3.303629 4.236536 4.118484 4.900814 14 H 2.187731 2.515385 2.542198 4.171829 4.191786 15 C 3.409599 5.210332 4.733745 4.678414 4.140615 16 C 2.850958 3.933464 3.300092 3.451001 2.706399 17 C 2.458689 3.451022 2.706001 3.933721 3.301733 18 C 2.923741 4.678543 4.140647 5.209760 4.734997 19 O 3.450124 5.534678 5.077879 5.534128 5.078409 20 O 4.332606 6.201348 5.801796 5.317690 4.844341 21 O 3.579623 5.317652 4.845045 6.200421 5.803309 22 H 3.878092 4.415611 3.413667 3.746639 2.486658 23 H 3.441943 3.746851 2.486838 4.417067 3.416681 11 12 13 14 15 11 H 0.000000 12 H 2.470951 0.000000 13 H 4.332810 2.631411 0.000000 14 H 4.813981 4.332797 2.470961 0.000000 15 C 2.813942 3.411226 4.201417 4.349696 0.000000 16 C 2.192143 3.296125 3.865245 3.501424 1.512011 17 C 3.501439 3.864801 3.295882 2.192159 2.413124 18 C 4.348705 4.199580 3.410475 2.814612 2.284054 19 O 4.031455 3.970715 3.971662 4.032654 1.397857 20 O 3.040000 3.745355 5.066269 5.525505 1.219767 21 O 5.524180 5.063300 3.743211 3.040544 3.403610 22 H 2.529871 4.239690 4.921764 4.222581 2.161596 23 H 4.223277 4.921680 4.239338 2.529552 3.177325 16 17 18 19 20 16 C 0.000000 17 C 1.548510 0.000000 18 C 2.413097 1.512040 0.000000 19 O 2.400957 2.400998 1.397879 0.000000 20 O 2.507304 3.623831 3.403651 2.220988 0.000000 21 O 3.623815 2.507380 1.219766 2.220944 4.420592 22 H 1.119790 2.220767 3.177930 3.142567 2.892763 23 H 2.220764 1.119791 2.161579 3.142090 4.343365 21 22 23 21 O 0.000000 22 H 4.344224 0.000000 23 H 2.893153 2.375101 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086586 0.8942000 0.6657735 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.0025275286 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000513 0.000000 0.000157 Rot= 1.000000 -0.000001 -0.000165 -0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.159846755187 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=5.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.10D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-09 Max=1.89D-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 0.001085975 -0.000022984 0.000411577 2 6 0.000212156 0.000009432 0.000368301 3 6 -0.000071111 -0.000009515 -0.000322483 4 6 -0.000070999 0.000016298 -0.000313069 5 6 0.000206231 -0.000010270 0.000371819 6 6 0.001080618 0.000017497 0.000412938 7 1 0.000007240 -0.000002419 -0.000069782 8 1 -0.000050506 -0.000001835 -0.000017207 9 1 0.000007063 0.000002591 -0.000072260 10 1 -0.000051557 0.000003816 -0.000017894 11 1 0.000017600 0.000002126 0.000031760 12 1 0.000153850 0.000017666 0.000008013 13 1 0.000152853 -0.000018060 0.000008711 14 1 0.000016495 -0.000002208 0.000032312 15 6 -0.000320250 0.000012005 -0.000028236 16 6 -0.000028498 0.000003405 0.000673807 17 6 -0.000027555 -0.000007982 0.000671304 18 6 -0.000318716 -0.000012773 -0.000033777 19 8 -0.000781868 0.000000891 -0.001320245 20 8 -0.000619833 0.000044594 -0.000443494 21 8 -0.000612673 -0.000041533 -0.000453140 22 1 0.000006482 0.000009902 0.000050595 23 1 0.000007003 -0.000010642 0.000050451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001320245 RMS 0.000339782 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 = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.013209256 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 5.67541 # 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 1.018124 -0.670817 1.454897 2 6 0 1.150533 -1.289533 0.091329 3 6 0 2.452342 -0.763999 -0.530857 4 6 0 2.452594 0.762045 -0.532558 5 6 0 1.151331 1.289507 0.089144 6 6 0 1.018702 0.673210 1.453781 7 1 0 3.320371 1.150344 0.058453 8 1 0 2.552124 1.151418 -1.577212 9 1 0 3.319638 -1.151279 0.061532 10 1 0 2.552336 -1.155757 -1.574571 11 1 0 1.140027 -2.407005 0.129955 12 1 0 0.934294 -1.313622 2.335757 13 1 0 0.935438 1.317563 2.333561 14 1 0 1.141610 2.407050 0.125859 15 6 0 -1.356937 -1.142206 -0.219053 16 6 0 -0.003274 -0.774655 -0.782839 17 6 0 -0.003159 0.773899 -0.783678 18 6 0 -1.356432 1.142205 -0.219385 19 8 0 -2.105682 0.000198 0.078504 20 8 0 -1.901363 -2.209848 0.008101 21 8 0 -1.900248 2.210109 0.007996 22 1 0 0.089843 -1.186715 -1.820403 23 1 0 0.089274 1.184816 -1.821756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503217 0.000000 3 C 2.451303 1.535580 0.000000 4 C 2.839151 2.508699 1.526045 0.000000 5 C 2.392885 2.579041 2.508769 1.535583 0.000000 6 C 1.344027 2.392909 2.838957 2.451424 1.503212 7 H 3.250697 3.265314 2.182996 1.119422 2.173716 8 H 3.855825 3.272114 2.184866 1.119294 2.181292 9 H 2.732998 2.173711 1.119426 2.183007 3.264929 10 H 3.430256 2.181323 1.119292 2.184882 3.272627 11 H 2.187391 1.118189 2.204158 3.493513 3.696755 12 H 1.093682 2.254950 3.289990 3.852384 3.445382 13 H 2.175441 3.445406 3.852115 3.290137 2.254951 14 H 3.354826 3.696755 3.493543 2.204140 1.118188 15 C 2.943676 2.530899 3.840686 4.270479 3.507082 16 C 2.462011 1.536405 2.468533 2.907813 2.520760 17 C 2.853321 2.520792 2.908356 2.468588 1.536397 18 C 3.424731 3.506389 4.270525 3.840740 2.530961 19 O 3.478919 3.502357 4.661641 4.661726 3.502936 20 O 3.603504 3.188727 4.619059 5.299190 4.644459 21 O 4.348580 4.643458 5.299124 4.619126 3.188452 22 H 3.443174 2.188688 2.724522 3.322470 3.302242 23 H 3.878478 3.302812 3.323912 2.725078 2.188713 6 7 8 9 10 6 C 0.000000 7 H 2.733547 0.000000 8 H 3.430304 1.807099 0.000000 9 H 3.249834 2.301626 2.928648 0.000000 10 H 3.855914 2.928268 2.307177 1.807099 0.000000 11 H 3.354840 4.172978 4.191755 2.516393 2.542764 12 H 2.175433 4.117112 4.899503 3.299746 4.234814 13 H 1.093681 3.300301 4.235024 4.116031 4.899508 14 H 2.187392 2.516118 2.542953 4.172487 4.192279 15 C 3.426042 5.216321 4.731392 4.684994 4.137636 16 C 2.853632 3.931922 3.297096 3.449138 2.702448 17 C 2.461820 3.449166 2.702164 3.932133 3.298430 18 C 2.942907 4.685056 4.137704 5.215805 4.732402 19 O 3.479383 5.546646 5.075614 5.546196 5.076024 20 O 4.350723 6.209665 5.800421 5.327502 4.842665 21 O 3.601752 5.327336 4.843277 6.208785 5.801645 22 H 3.878451 4.407749 3.404238 3.738250 2.474927 23 H 3.443068 3.738497 2.475187 4.409010 3.406767 11 12 13 14 15 11 H 0.000000 12 H 2.470501 0.000000 13 H 4.332452 2.631186 0.000000 14 H 4.814057 4.332439 2.470514 0.000000 15 C 2.820701 3.436012 4.221526 4.354184 0.000000 16 C 2.192008 3.300782 3.869174 3.501391 1.511738 17 C 3.501393 3.868777 3.300563 2.192016 2.413084 18 C 4.353302 4.219865 3.435252 2.821213 2.284411 19 O 4.041275 4.007838 4.008633 4.042287 1.397944 20 O 3.050209 3.776527 5.088991 5.530760 1.219778 21 O 5.529546 5.086234 3.774388 3.050505 3.403638 22 H 2.529010 4.242979 4.923602 4.220106 2.158582 23 H 4.220715 4.923532 4.242673 2.528729 3.174148 16 17 18 19 20 16 C 0.000000 17 C 1.548554 0.000000 18 C 2.413062 1.511762 0.000000 19 O 2.400506 2.400536 1.397960 0.000000 20 O 2.507611 3.623926 3.403669 2.220588 0.000000 21 O 3.623913 2.507667 1.219777 2.220558 4.419957 22 H 1.120270 2.219787 3.174718 3.136071 2.890525 23 H 2.219784 1.120269 2.158581 3.135624 4.339903 21 22 23 21 O 0.000000 22 H 4.340728 0.000000 23 H 2.890919 2.371531 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3082551 0.8899155 0.6635607 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7094896749 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000482 0.000000 0.000136 Rot= 1.000000 -0.000002 -0.000171 -0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.160021375551 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.92D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.16D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.89D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.04D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=1.02D-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 0.000728785 -0.000020374 0.000274172 2 6 0.000156401 0.000011350 0.000260870 3 6 -0.000059535 -0.000010751 -0.000226022 4 6 -0.000059550 0.000015156 -0.000219278 5 6 0.000152389 -0.000012329 0.000264758 6 6 0.000725293 0.000014785 0.000275868 7 1 -0.000002731 -0.000003642 -0.000054595 8 1 -0.000037787 -0.000003452 -0.000003726 9 1 -0.000003190 0.000003873 -0.000056491 10 1 -0.000038485 0.000004934 -0.000003959 11 1 0.000012976 0.000002262 0.000022363 12 1 0.000101856 0.000014391 -0.000000989 13 1 0.000101208 -0.000014837 -0.000000312 14 1 0.000012277 -0.000002354 0.000022990 15 6 -0.000223963 0.000009086 -0.000007969 16 6 -0.000024665 0.000003683 0.000471372 17 6 -0.000024039 -0.000005849 0.000470229 18 6 -0.000223222 -0.000008734 -0.000012312 19 8 -0.000454876 0.000000699 -0.000850232 20 8 -0.000424619 0.000042901 -0.000343987 21 8 -0.000421941 -0.000040415 -0.000354068 22 1 0.000003499 0.000006693 0.000035648 23 1 0.000003920 -0.000007074 0.000035667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850232 RMS 0.000228932 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 = 0.000000035 at pt 47 Maximum DWI gradient std dev = 0.018102659 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 5.93421 # 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 1.033413 -0.670868 1.460860 2 6 0 1.153458 -1.289625 0.096441 3 6 0 2.451156 -0.764020 -0.535765 4 6 0 2.451410 0.762177 -0.537307 5 6 0 1.154179 1.289572 0.094362 6 6 0 1.033918 0.673108 1.459795 7 1 0 3.323571 1.150476 0.047104 8 1 0 2.543013 1.151628 -1.582655 9 1 0 3.322922 -1.151439 0.049824 10 1 0 2.543083 -1.155632 -1.580275 11 1 0 1.143107 -2.407058 0.135422 12 1 0 0.959168 -1.313628 2.342623 13 1 0 0.960162 1.317335 2.340526 14 1 0 1.144514 2.407074 0.131519 15 6 0 -1.360780 -1.142377 -0.219369 16 6 0 -0.003341 -0.774698 -0.773183 17 6 0 -0.003205 0.773906 -0.774033 18 6 0 -1.360276 1.142390 -0.219805 19 8 0 -2.113961 0.000220 0.066393 20 8 0 -1.908495 -2.209505 0.002306 21 8 0 -1.907365 2.209813 0.001989 22 1 0 0.091284 -1.184948 -1.811850 23 1 0 0.090846 1.182994 -1.813209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502967 0.000000 3 C 2.450548 1.536218 0.000000 4 C 2.838486 2.509224 1.526197 0.000000 5 C 2.392745 2.579198 2.509273 1.536216 0.000000 6 C 1.343977 2.392769 2.838338 2.450639 1.502963 7 H 3.249742 3.265872 2.183149 1.119365 2.174361 8 H 3.855304 3.272605 2.184977 1.119292 2.181805 9 H 2.732000 2.174361 1.119368 2.183159 3.265573 10 H 3.429665 2.181832 1.119290 2.184988 3.272994 11 H 2.187047 1.118161 2.204781 3.494033 3.696875 12 H 1.093690 2.254697 3.288345 3.850941 3.445194 13 H 2.175346 3.445217 3.850734 3.288456 2.254699 14 H 3.354582 3.696876 3.494054 2.204766 1.118161 15 C 2.962710 2.538269 3.843712 4.273313 3.512524 16 C 2.465074 1.536093 2.465976 2.905757 2.520654 17 C 2.855994 2.520666 2.906179 2.466032 1.536085 18 C 3.441263 3.511918 4.273318 3.843738 2.538276 19 O 3.507259 3.512924 4.667650 4.667724 3.513396 20 O 3.626239 3.198530 4.624446 5.303852 4.651020 21 O 4.367471 4.650120 5.303731 4.624436 3.198191 22 H 3.444201 2.186492 2.715616 3.314506 3.299491 23 H 3.878759 3.299963 3.315689 2.716114 2.186518 6 7 8 9 10 6 C 0.000000 7 H 2.732414 0.000000 8 H 3.429701 1.807038 0.000000 9 H 3.249082 2.301917 2.928714 0.000000 10 H 3.855372 2.928423 2.307261 1.807039 0.000000 11 H 3.354595 4.173520 4.192347 2.517042 2.543544 12 H 2.175338 4.114804 4.898352 3.297054 4.233542 13 H 1.093689 3.297473 4.233701 4.113976 4.898355 14 H 2.187049 2.516834 2.543685 4.173146 4.192744 15 C 3.442405 5.222196 4.728701 4.691441 4.134295 16 C 2.856263 3.930332 3.293918 3.447217 2.698293 17 C 2.464908 3.447247 2.698105 3.930499 3.294955 18 C 2.962000 4.691453 4.134382 5.221753 4.729482 19 O 3.507633 5.557897 5.072722 5.557544 5.073024 20 O 4.369384 6.218198 5.798727 5.337555 4.840636 21 O 3.624610 5.337314 4.841147 6.217411 5.799678 22 H 3.878736 4.399727 3.394569 3.729671 2.462886 23 H 3.444114 3.729924 2.463181 4.400771 3.396601 11 12 13 14 15 11 H 0.000000 12 H 2.470052 0.000000 13 H 4.332096 2.630964 0.000000 14 H 4.814134 4.332084 2.470066 0.000000 15 C 2.827499 3.460533 4.241464 4.358695 0.000000 16 C 2.191919 3.305316 3.872999 3.501389 1.511469 17 C 3.501382 3.872662 3.305128 2.191922 2.413049 18 C 4.357947 4.240034 3.459817 2.827867 2.284767 19 O 4.050710 4.043705 4.044342 4.051524 1.398024 20 O 3.060886 3.808303 5.112246 5.536276 1.219792 21 O 5.535222 5.109816 3.806308 3.060989 3.403664 22 H 2.528192 4.246107 4.925302 4.217653 2.155528 23 H 4.218163 4.925246 4.245853 2.527955 3.170946 16 17 18 19 20 16 C 0.000000 17 C 1.548604 0.000000 18 C 2.413032 1.511487 0.000000 19 O 2.400021 2.400041 1.398035 0.000000 20 O 2.507920 3.624027 3.403685 2.220182 0.000000 21 O 3.624017 2.507960 1.219791 2.220164 4.419317 22 H 1.120754 2.218807 3.171457 3.129781 2.887905 23 H 2.218802 1.120752 2.155538 3.129382 4.336186 21 22 23 21 O 0.000000 22 H 4.336935 0.000000 23 H 2.888277 2.367943 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3078438 0.8856665 0.6613623 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.4208384945 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000471 0.000000 0.000132 Rot= 1.000000 -0.000003 -0.000173 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.160128603920 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.72D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.02D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=1.03D-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 0.000387806 -0.000020354 0.000135913 2 6 0.000092873 0.000013742 0.000146850 3 6 -0.000037877 -0.000010536 -0.000115621 4 6 -0.000037983 0.000013078 -0.000111162 5 6 0.000090513 -0.000014787 0.000150755 6 6 0.000385821 0.000014963 0.000137721 7 1 -0.000010500 -0.000004222 -0.000034071 8 1 -0.000021280 -0.000004071 0.000008233 9 1 -0.000011151 0.000004516 -0.000035450 10 1 -0.000021692 0.000005110 0.000008326 11 1 0.000007336 0.000002418 0.000012032 12 1 0.000054643 0.000013639 -0.000013971 13 1 0.000054265 -0.000014064 -0.000013297 14 1 0.000006990 -0.000002527 0.000012679 15 6 -0.000135212 0.000000834 0.000006960 16 6 -0.000024669 0.000003803 0.000260143 17 6 -0.000024481 -0.000004120 0.000260034 18 6 -0.000135247 0.000000762 0.000003791 19 8 -0.000174915 0.000000485 -0.000407847 20 8 -0.000222859 0.000040826 -0.000221047 21 8 -0.000223085 -0.000039393 -0.000230947 22 1 0.000000201 0.000003458 0.000019920 23 1 0.000000504 -0.000003561 0.000020058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407847 RMS 0.000121250 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 = 0.000000025 at pt 63 Maximum DWI gradient std dev = 0.031368108 at pt 195 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 6.19296 # 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 1.048789 -0.671057 1.466720 2 6 0 1.156435 -1.289743 0.101494 3 6 0 2.449906 -0.763998 -0.540702 4 6 0 2.450158 0.762346 -0.541938 5 6 0 1.157040 1.289609 0.099716 6 6 0 1.049181 0.672872 1.465804 7 1 0 3.326643 1.150592 0.035894 8 1 0 2.533852 1.151983 -1.587875 9 1 0 3.326107 -1.151607 0.037991 10 1 0 2.533738 -1.155365 -1.585982 11 1 0 1.146279 -2.407141 0.140727 12 1 0 0.984131 -1.313842 2.349231 13 1 0 0.984902 1.316906 2.347430 14 1 0 1.147439 2.407065 0.137391 15 6 0 -1.364511 -1.142515 -0.219260 16 6 0 -0.003478 -0.774711 -0.763409 17 6 0 -0.003296 0.773933 -0.764225 18 6 0 -1.364044 1.142606 -0.219920 19 8 0 -2.120985 0.000277 0.057191 20 8 0 -1.916227 -2.209156 -0.005164 21 8 0 -1.915212 2.209582 -0.006072 22 1 0 0.092439 -1.183142 -1.803196 23 1 0 0.092300 1.181242 -1.804480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502731 0.000000 3 C 2.449798 1.536844 0.000000 4 C 2.837814 2.509740 1.526345 0.000000 5 C 2.392619 2.579353 2.509769 1.536841 0.000000 6 C 1.343930 2.392635 2.837727 2.449851 1.502729 7 H 3.248737 3.266396 2.183297 1.119308 2.174989 8 H 3.854794 3.273114 2.185086 1.119288 2.182319 9 H 2.731003 2.174993 1.119311 2.183305 3.266220 10 H 3.429084 2.182338 1.119288 2.185093 3.273343 11 H 2.186721 1.118132 2.205381 3.494536 3.696993 12 H 1.093699 2.254460 3.286721 3.849500 3.445020 13 H 2.175253 3.445035 3.849377 3.286786 2.254461 14 H 3.354353 3.696994 3.494549 2.205372 1.118133 15 C 2.981411 2.545531 3.846605 4.276016 3.517839 16 C 2.468094 1.535811 2.463494 2.903777 2.520556 17 C 2.858671 2.520557 2.904031 2.463531 1.535805 18 C 3.457729 3.517449 4.276009 3.846613 2.545514 19 O 3.533401 3.522442 4.672754 4.672799 3.522731 20 O 3.650138 3.209041 4.630161 5.308792 4.658039 21 O 4.387767 4.657452 5.308696 4.630130 3.208781 22 H 3.445169 2.184330 2.706884 3.306741 3.296808 23 H 3.878999 3.297103 3.307476 2.707209 2.184348 6 7 8 9 10 6 C 0.000000 7 H 2.731244 0.000000 8 H 3.429104 1.806972 0.000000 9 H 3.248348 2.302199 2.928760 0.000000 10 H 3.854836 2.928586 2.307349 1.806973 0.000000 11 H 3.354361 4.174020 4.192945 2.517652 2.544309 12 H 2.175248 4.112459 4.897216 3.294389 4.232292 13 H 1.093698 3.294634 4.232384 4.111971 4.897218 14 H 2.186724 2.517530 2.544389 4.173802 4.193179 15 C 3.458465 5.227845 4.725998 4.697676 4.130912 16 C 2.858842 3.928789 3.290886 3.445349 2.694251 17 C 2.467986 3.445368 2.694149 3.928891 3.291507 18 C 2.980935 4.697665 4.130978 5.227566 4.726468 19 O 3.533628 5.567794 5.069533 5.567586 5.069711 20 O 4.389018 6.227140 5.797019 5.348115 4.838558 21 O 3.649044 5.347922 4.838883 6.226633 5.797598 22 H 3.878982 4.391883 3.385213 3.721233 2.451100 23 H 3.445115 3.721410 2.451315 4.392538 3.386457 11 12 13 14 15 11 H 0.000000 12 H 2.469633 0.000000 13 H 4.331756 2.630748 0.000000 14 H 4.814208 4.331749 2.469643 0.000000 15 C 2.834243 3.484625 4.261031 4.363096 0.000000 16 C 2.191856 3.309768 3.876735 3.501392 1.511221 17 C 3.501385 3.876522 3.309646 2.191854 2.413020 18 C 4.362624 4.260117 3.484138 2.834445 2.285121 19 O 4.059267 4.077021 4.077406 4.059760 1.398088 20 O 3.072364 3.841463 5.136570 5.542190 1.219816 21 O 5.541517 5.134993 3.840117 3.072363 3.403715 22 H 2.527368 4.249099 4.926908 4.215268 2.152489 23 H 4.215589 4.926877 4.248941 2.527216 3.167818 16 17 18 19 20 16 C 0.000000 17 C 1.548644 0.000000 18 C 2.413011 1.511232 0.000000 19 O 2.399547 2.399557 1.398093 0.000000 20 O 2.508223 3.624127 3.403724 2.219777 0.000000 21 O 3.624126 2.508248 1.219818 2.219769 4.418738 22 H 1.121237 2.217829 3.168155 3.124222 2.884504 23 H 2.217826 1.121235 2.152501 3.123960 4.332034 21 22 23 21 O 0.000000 22 H 4.332539 0.000000 23 H 2.884763 2.364384 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074381 0.8814397 0.6591598 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1361557399 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000465 -0.000002 0.000135 Rot= 1.000000 -0.000007 -0.000173 -0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.160170071777 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.90D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.57D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.12D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.61D-08 Max=6.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.00D-08 Max=9.96D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.67D-09 Max=1.03D-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 0.000053137 -0.000019974 0.000003011 2 6 0.000028973 0.000016116 0.000033956 3 6 -0.000012560 -0.000009667 -0.000007645 4 6 -0.000012727 0.000010563 -0.000005445 5 6 0.000028103 -0.000016956 0.000036900 6 6 0.000052323 0.000016129 0.000004462 7 1 -0.000016454 -0.000004356 -0.000012747 8 1 -0.000004299 -0.000004305 0.000018402 9 1 -0.000017646 0.000004949 -0.000013928 10 1 -0.000004580 0.000005011 0.000019062 11 1 0.000001563 0.000002524 0.000001839 12 1 0.000008718 0.000013476 -0.000026882 13 1 0.000008534 -0.000013575 -0.000026153 14 1 0.000001580 -0.000002660 0.000002349 15 6 -0.000052935 -0.000027176 0.000014540 16 6 -0.000020376 0.000001241 0.000047885 17 6 -0.000021336 -0.000000466 0.000048222 18 6 -0.000054468 0.000032148 0.000013280 19 8 0.000039289 0.000000076 -0.000046265 20 8 -0.000000669 0.000053955 -0.000052604 21 8 0.000000328 -0.000057080 -0.000060425 22 1 -0.000002281 0.000000273 0.000003988 23 1 -0.000002217 -0.000000248 0.000004196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060425 RMS 0.000025539 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 = 0.000000019 at pt 192 Maximum DWI gradient std dev = 0.115882643 at pt 304 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 6.45078 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000374 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927630 -0.701970 1.421878 2 6 0 1.396823 -1.361096 0.300026 3 6 0 2.483290 -0.762762 -0.525240 4 6 0 2.483430 0.760076 -0.527706 5 6 0 1.398735 1.361367 0.297743 6 6 0 0.928649 0.704784 1.420669 7 1 0 3.461243 1.127527 -0.105630 8 1 0 2.430015 1.141926 -1.581643 9 1 0 3.460062 -1.128990 -0.099661 10 1 0 2.432193 -1.148059 -1.578004 11 1 0 1.236681 -2.445422 0.183791 12 1 0 0.417041 -1.249206 2.229152 13 1 0 0.418961 1.254144 2.227073 14 1 0 1.240049 2.445696 0.179617 15 6 0 -1.386041 -1.139627 -0.254504 16 6 0 -0.207159 -0.697994 -1.049890 17 6 0 -0.207367 0.697696 -1.050390 18 6 0 -1.385801 1.139591 -0.254599 19 8 0 -2.073541 0.000097 0.208222 20 8 0 -1.867049 -2.219806 0.046644 21 8 0 -1.866451 2.219837 0.046943 22 1 0 0.239479 -1.355377 -1.800285 23 1 0 0.239264 1.354976 -1.800861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383164 0.000000 3 C 2.492998 1.489791 0.000000 4 C 2.891188 2.522939 1.522839 0.000000 5 C 2.396452 2.722465 2.522991 1.489792 0.000000 6 C 1.406755 2.396432 2.890875 2.493304 1.383129 7 H 3.478439 3.258778 2.169253 1.126626 2.114552 8 H 3.831221 3.297466 2.178683 1.122251 2.154944 9 H 2.985070 2.114374 1.126643 2.169240 3.257128 10 H 3.385558 2.155081 1.122220 2.178699 3.299042 11 H 2.160554 1.102233 2.210905 3.512239 3.811940 12 H 1.100845 2.166569 3.477454 3.988413 3.392515 13 H 2.175653 3.392522 3.988055 3.477777 2.166510 14 H 3.398327 3.811921 3.512360 2.210796 1.102227 15 C 2.890481 2.846205 3.897056 4.319296 3.783507 16 C 2.719817 2.198803 2.741891 3.104498 2.938703 17 C 3.059313 2.938652 3.106180 2.741802 2.199428 18 C 3.399101 3.782068 4.319960 3.897379 2.847438 19 O 3.312535 3.728900 4.678101 4.678156 3.730653 20 O 3.464871 3.384441 4.623362 5.304360 4.853163 21 O 4.270163 4.851400 5.305048 4.624131 3.385455 22 H 3.358993 2.398079 2.647946 3.336153 3.623023 23 H 3.884703 3.623632 3.338813 2.647850 2.397613 6 7 8 9 10 6 C 0.000000 7 H 2.987027 0.000000 8 H 3.385125 1.800625 0.000000 9 H 3.475944 2.256526 2.900746 0.000000 10 H 3.832194 2.899158 2.289988 1.800660 0.000000 11 H 3.398315 4.218815 4.172513 2.599377 2.493256 12 H 2.175653 4.513007 4.928665 3.833771 4.308771 13 H 1.100848 3.835754 4.308508 4.510135 4.929735 14 H 2.160545 2.598584 2.493566 4.217208 4.174388 15 C 3.400860 5.353346 4.639943 4.848588 4.041118 16 C 3.059658 4.204917 3.259256 3.812768 2.729036 17 C 2.719690 3.812614 2.726785 4.206032 3.263812 18 C 2.890027 4.849347 4.039988 5.352836 4.643471 19 O 3.313571 5.657158 4.978896 5.656005 4.981014 20 O 4.272833 6.294324 5.693621 5.439613 4.719280 21 O 3.463393 5.440656 4.719513 6.293479 5.697500 22 H 3.885069 4.406408 3.329081 3.649045 2.213681 23 H 3.358013 3.647833 2.211976 4.408821 3.335233 11 12 13 14 15 11 H 0.000000 12 H 2.507238 0.000000 13 H 4.304701 2.503352 0.000000 14 H 4.891121 4.304677 2.507201 0.000000 15 C 2.962410 3.071101 3.891838 4.465351 0.000000 16 C 2.580726 3.383132 3.865405 3.672722 1.489108 17 C 3.672556 3.864675 3.382851 2.581363 2.323459 18 C 4.463397 3.889166 3.070665 2.964716 2.279218 19 O 4.115668 3.442080 3.443975 4.118453 1.409164 20 O 3.114940 3.304917 4.695577 5.607018 1.220182 21 O 5.604711 4.691549 3.302823 3.117524 3.407002 22 H 2.473695 4.034745 4.802231 4.401058 2.253509 23 H 4.401898 4.801497 4.033200 2.472556 3.354979 16 17 18 19 20 16 C 0.000000 17 C 1.395690 0.000000 18 C 2.323447 1.489047 0.000000 19 O 2.356600 2.356556 1.409126 0.000000 20 O 2.504702 3.531267 3.407036 2.235333 0.000000 21 O 3.531293 2.504717 1.220198 2.235205 4.439643 22 H 1.093037 2.230947 3.354929 3.349847 2.931866 23 H 2.231129 1.093024 2.253476 3.349803 4.541904 21 22 23 21 O 0.000000 22 H 4.541954 0.000000 23 H 2.931962 2.710353 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2557488 0.8561582 0.6499393 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4353456323 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.005957 0.000008 -0.004599 Rot= 0.999999 0.000016 0.001514 0.000007 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.522419244386E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.72D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=6.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.12D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.57D-05 Max=3.59D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.62D-06 Max=7.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=2.00D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.47D-07 Max=3.24D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 36 RMS=5.31D-08 Max=7.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.29D-08 Max=1.88D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.11D-09 Max=4.30D-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 0.000286511 -0.001938474 -0.000917075 2 6 0.006281435 -0.002249872 0.005911631 3 6 -0.000191741 -0.000004855 0.000144198 4 6 -0.000193373 0.000013879 0.000140790 5 6 0.006253288 0.002229300 0.005877155 6 6 0.000321843 0.001939708 -0.000920028 7 1 0.000109398 -0.000073566 -0.000222667 8 1 -0.000201533 0.000025394 0.000055357 9 1 0.000114424 0.000070431 -0.000235356 10 1 -0.000217867 -0.000023983 0.000050378 11 1 0.000239214 -0.000035276 0.000133519 12 1 -0.000412755 0.000146614 -0.000278382 13 1 -0.000410098 -0.000146064 -0.000275666 14 1 0.000238926 0.000039213 0.000143616 15 6 -0.000860729 -0.000012092 0.000141826 16 6 -0.005608254 0.001774655 -0.006428673 17 6 -0.005524776 -0.001761251 -0.006356770 18 6 -0.000899708 0.000066360 0.000136977 19 8 -0.000588460 -0.000046045 0.001060448 20 8 0.000234869 -0.000112918 0.000110287 21 8 0.000249091 0.000111644 0.000092817 22 1 0.000402827 0.000026939 0.000829256 23 1 0.000377467 -0.000039743 0.000806360 ------------------------------------------------------------------- Cartesian Forces: Max 0.006428673 RMS 0.002164779 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 = 0.000012337 at pt 1 Maximum DWI gradient std dev = 0.032910249 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 0.25880 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.928430 -0.706237 1.419468 2 6 0 1.409926 -1.365499 0.312984 3 6 0 2.483023 -0.762720 -0.524966 4 6 0 2.483177 0.760048 -0.527405 5 6 0 1.411767 1.365742 0.310610 6 6 0 0.929506 0.709038 1.418258 7 1 0 3.464581 1.125962 -0.111236 8 1 0 2.424883 1.142440 -1.580720 9 1 0 3.463491 -1.127499 -0.105571 10 1 0 2.426764 -1.148484 -1.577146 11 1 0 1.243008 -2.447540 0.187447 12 1 0 0.405923 -1.246620 2.223740 13 1 0 0.407965 1.251575 2.221711 14 1 0 1.246376 2.447819 0.183365 15 6 0 -1.387834 -1.139543 -0.254491 16 6 0 -0.219382 -0.692922 -1.062815 17 6 0 -0.219486 0.692649 -1.063203 18 6 0 -1.387632 1.139529 -0.254591 19 8 0 -2.074466 0.000065 0.209997 20 8 0 -1.866737 -2.220098 0.046907 21 8 0 -1.866140 2.220151 0.047183 22 1 0 0.252764 -1.360833 -1.787042 23 1 0 0.252265 1.360305 -1.787893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375054 0.000000 3 C 2.490135 1.488973 0.000000 4 C 2.890942 2.525088 1.522769 0.000000 5 C 2.399224 2.731242 2.525099 1.488977 0.000000 6 C 1.415275 2.399195 2.890606 2.490401 1.375035 7 H 3.483112 3.257138 2.168351 1.127050 2.109382 8 H 3.828591 3.302425 2.178906 1.122094 2.157173 9 H 2.988267 2.109256 1.127064 2.168362 3.255615 10 H 3.379391 2.157231 1.122079 2.178906 3.303811 11 H 2.156147 1.102013 2.209930 3.512499 3.819000 12 H 1.100855 2.161746 3.479065 3.988797 3.390608 13 H 2.178877 3.390611 3.988419 3.479331 2.161703 14 H 3.402515 3.819024 3.512632 2.209851 1.102015 15 C 2.890497 2.863659 3.898549 4.320608 3.799152 16 C 2.734846 2.236029 2.756293 3.114741 2.963956 17 C 3.072173 2.963924 3.116304 2.756086 2.236381 18 C 3.401981 3.797846 4.321299 3.898923 2.864831 19 O 3.313468 3.743843 4.678966 4.679044 3.745533 20 O 3.462465 3.396713 4.622922 5.304042 4.865837 21 O 4.272766 4.864169 5.304723 4.623701 3.397658 22 H 3.341666 2.397739 2.631470 3.325593 3.630102 23 H 3.874914 3.630960 3.328438 2.631750 2.397538 6 7 8 9 10 6 C 0.000000 7 H 2.989947 0.000000 8 H 3.379032 1.800173 0.000000 9 H 3.480804 2.253469 2.899551 0.000000 10 H 3.829440 2.898113 2.290927 1.800216 0.000000 11 H 3.402522 4.218354 4.172673 2.599791 2.490505 12 H 2.178884 4.520691 4.925213 3.845595 4.305830 13 H 1.100858 3.847249 4.305618 4.518016 4.926169 14 H 2.156091 2.598947 2.490961 4.216869 4.174459 15 C 3.403734 5.357141 4.637148 4.853625 4.037407 16 C 3.072646 4.217277 3.260202 3.829977 2.733892 17 C 2.734611 3.829667 2.731817 4.218331 3.264437 18 C 2.890134 4.854349 4.036570 5.356773 4.640449 19 O 3.314572 5.661438 4.975523 5.660385 4.977361 20 O 4.275443 6.296354 5.689801 5.443193 4.713816 21 O 3.461061 5.444164 4.714277 6.295638 5.693432 22 H 3.875086 4.394115 3.320700 3.631881 2.194408 23 H 3.340989 3.631125 2.193321 4.396743 3.326693 11 12 13 14 15 11 H 0.000000 12 H 2.507870 0.000000 13 H 4.303368 2.498196 0.000000 14 H 4.895362 4.303298 2.507746 0.000000 15 C 2.971109 3.061153 3.882514 4.472130 0.000000 16 C 2.603925 3.391022 3.868170 3.683159 1.489341 17 C 3.682906 3.867285 3.390686 2.604478 2.318615 18 C 4.470204 3.879777 3.060849 2.973454 2.279072 19 O 4.122731 3.429536 3.431579 4.125555 1.409227 20 O 3.121217 3.294123 4.685782 5.612445 1.219749 21 O 5.610152 4.681684 3.292152 3.123801 3.406953 22 H 2.461731 4.015330 4.787365 4.401772 2.255935 23 H 4.402638 4.786739 4.014098 2.461056 3.360132 16 17 18 19 20 16 C 0.000000 17 C 1.385570 0.000000 18 C 2.318600 1.489335 0.000000 19 O 2.354064 2.354073 1.409242 0.000000 20 O 2.505500 3.525603 3.406984 2.235816 0.000000 21 O 3.525606 2.505531 1.219746 2.235775 4.440249 22 H 1.092489 2.227948 3.360226 3.355027 2.931551 23 H 2.227988 1.092470 2.255885 3.354921 4.547081 21 22 23 21 O 0.000000 22 H 4.547261 0.000000 23 H 2.931634 2.721139 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2531250 0.8536746 0.6486540 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1762735233 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000128 -0.000001 0.000118 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.540847853144E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.39D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.00D-04 Max=6.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.77D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.32D-05 Max=3.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.70D-06 Max=5.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.99D-07 Max=2.58D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=3.76D-08 Max=4.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=8.26D-09 Max=1.06D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.00D-09 Max=3.20D-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 0.000377947 -0.002574546 -0.001309761 2 6 0.010122997 -0.003587768 0.009295855 3 6 -0.000050186 -0.000007534 0.000339626 4 6 -0.000045269 0.000010223 0.000355938 5 6 0.010102046 0.003578074 0.009256850 6 6 0.000394249 0.002567915 -0.001316074 7 1 0.000229783 -0.000118877 -0.000415353 8 1 -0.000372201 0.000032368 0.000081510 9 1 0.000231609 0.000116555 -0.000423940 10 1 -0.000378562 -0.000028973 0.000079488 11 1 0.000491702 -0.000150395 0.000304947 12 1 -0.000671421 0.000197617 -0.000392870 13 1 -0.000667503 -0.000196227 -0.000390311 14 1 0.000491471 0.000150829 0.000304315 15 6 -0.001586249 0.000073460 -0.000114190 16 6 -0.009031702 0.002642105 -0.010097010 17 6 -0.009020370 -0.002642139 -0.010058542 18 6 -0.001595590 -0.000074618 -0.000111197 19 8 -0.000981672 -0.000003345 0.001964006 20 8 0.000365965 -0.000310718 0.000311484 21 8 0.000361824 0.000318325 0.000299576 22 1 0.000613591 -0.000100263 0.001021508 23 1 0.000617540 0.000107931 0.001014143 ------------------------------------------------------------------- Cartesian Forces: Max 0.010122997 RMS 0.003438362 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 = 0.000012859 at pt 14 Maximum DWI gradient std dev = 0.023181282 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 0.51752 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.928987 -0.709769 1.417572 2 6 0 1.423382 -1.370128 0.325552 3 6 0 2.483158 -0.762711 -0.524455 4 6 0 2.483317 0.760042 -0.526874 5 6 0 1.425203 1.370362 0.323134 6 6 0 0.930080 0.712563 1.416353 7 1 0 3.468904 1.124239 -0.118198 8 1 0 2.418719 1.142798 -1.579605 9 1 0 3.467852 -1.125817 -0.112636 10 1 0 2.420521 -1.148799 -1.576074 11 1 0 1.251846 -2.450448 0.193085 12 1 0 0.394945 -1.244078 2.218334 13 1 0 0.397043 1.249051 2.216333 14 1 0 1.255215 2.450724 0.188992 15 6 0 -1.390136 -1.139396 -0.254891 16 6 0 -0.231643 -0.688918 -1.076040 17 6 0 -0.231734 0.688651 -1.076393 18 6 0 -1.389945 1.139381 -0.254988 19 8 0 -2.075449 0.000063 0.212110 20 8 0 -1.866382 -2.220465 0.047301 21 8 0 -1.865789 2.220523 0.047566 22 1 0 0.263857 -1.365719 -1.775238 23 1 0 0.263368 1.365225 -1.776089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368578 0.000000 3 C 2.487914 1.488150 0.000000 4 C 2.890875 2.527393 1.522755 0.000000 5 C 2.402284 2.740491 2.527385 1.488156 0.000000 6 C 1.422333 2.402248 2.890539 2.488158 1.368566 7 H 3.489033 3.256215 2.167330 1.127402 2.105247 8 H 3.825490 3.306829 2.179096 1.122015 2.158536 9 H 2.993404 2.105126 1.127414 2.167341 3.254722 10 H 3.373327 2.158577 1.122003 2.179091 3.308144 11 H 2.152572 1.101846 2.208947 3.513134 3.826951 12 H 1.100867 2.157822 3.480695 3.989231 3.389471 13 H 2.181275 3.389472 3.988857 3.480927 2.157784 14 H 3.406545 3.826988 3.513263 2.208869 1.101849 15 C 2.891374 2.882020 3.900893 4.322671 3.815643 16 C 2.750563 2.273239 2.771251 3.126032 2.990561 17 C 3.085889 2.990556 3.127575 2.771024 2.273510 18 C 3.405034 3.814377 4.323366 3.901280 2.883164 19 O 3.314157 3.759270 4.680304 4.680386 3.760932 20 O 3.460337 3.409259 4.622818 5.304054 4.879001 21 O 4.274845 4.877365 5.304736 4.623603 3.410181 22 H 3.326665 2.399549 2.617894 3.317119 3.638410 23 H 3.866279 3.639324 3.319965 2.618198 2.399296 6 7 8 9 10 6 C 0.000000 7 H 2.994988 0.000000 8 H 3.372968 1.799707 0.000000 9 H 3.486794 2.250063 2.898153 0.000000 10 H 3.826317 2.896758 2.291600 1.799745 0.000000 11 H 3.406546 4.217894 4.173181 2.599768 2.487975 12 H 2.181281 4.529628 4.921096 3.858778 4.302275 13 H 1.100870 3.860303 4.302047 4.527025 4.922041 14 H 2.152517 2.598913 2.488443 4.216442 4.174920 15 C 3.406790 5.362183 4.633644 4.860090 4.033202 16 C 3.086385 4.230726 3.260855 3.847764 2.737790 17 C 2.750303 3.847414 2.735759 4.231791 3.265020 18 C 2.891033 4.860798 4.032437 5.361863 4.636883 19 O 3.315277 5.666809 4.971281 5.665797 4.973051 20 O 4.277518 6.299183 5.685108 5.447741 4.707585 21 O 3.458960 5.448694 4.708098 6.298522 5.688671 22 H 3.866440 4.383833 3.312757 3.617648 2.176676 23 H 3.325982 3.616924 2.175688 4.386466 3.318679 11 12 13 14 15 11 H 0.000000 12 H 2.508234 0.000000 13 H 4.302384 2.493131 0.000000 14 H 4.901175 4.302308 2.508105 0.000000 15 C 2.983222 3.051936 3.873711 4.481504 0.000000 16 C 2.629526 3.399076 3.871781 3.697080 1.489740 17 C 3.696827 3.870839 3.398743 2.630041 2.314847 18 C 4.479588 3.870921 3.051685 2.985567 2.278777 19 O 4.132343 3.416967 3.419078 4.135166 1.409294 20 O 3.130095 3.283339 4.676038 5.620004 1.219360 21 O 5.617721 4.671896 3.281420 3.132676 3.406872 22 H 2.455006 3.997574 4.773615 4.405249 2.257958 23 H 4.406143 4.772964 3.996348 2.454304 3.364706 16 17 18 19 20 16 C 0.000000 17 C 1.377568 0.000000 18 C 2.314837 1.489738 0.000000 19 O 2.352371 2.352377 1.409305 0.000000 20 O 2.505974 3.521039 3.406895 2.236429 0.000000 21 O 3.521046 2.506003 1.219357 2.236397 4.440987 22 H 1.091997 2.225855 3.364781 3.359653 2.930897 23 H 2.225895 1.091995 2.257919 3.359564 4.551676 21 22 23 21 O 0.000000 22 H 4.551828 0.000000 23 H 2.930965 2.730944 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2501698 0.8509156 0.6472333 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8722373779 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000141 0.000001 0.000113 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.564995657684E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=6.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.63D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.12D-05 Max=3.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.97D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.12D-07 Max=1.14D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.67D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.97D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.38D-09 Max=1.01D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=2.82D-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 0.000266442 -0.002440707 -0.001180309 2 6 0.011926858 -0.004202274 0.010516325 3 6 0.000340388 -0.000026794 0.000595504 4 6 0.000344615 0.000027930 0.000612480 5 6 0.011912119 0.004194421 0.010480323 6 6 0.000278999 0.002436352 -0.001186818 7 1 0.000337102 -0.000142255 -0.000576736 8 1 -0.000496763 0.000020335 0.000108632 9 1 0.000339554 0.000139199 -0.000583757 10 1 -0.000501934 -0.000017304 0.000105687 11 1 0.000770938 -0.000249439 0.000505434 12 1 -0.000766963 0.000207585 -0.000433165 13 1 -0.000763581 -0.000206281 -0.000430936 14 1 0.000771034 0.000249141 0.000504419 15 6 -0.002290838 0.000168988 -0.000579844 16 6 -0.010519085 0.002394540 -0.011803187 17 6 -0.010509812 -0.002389006 -0.011776515 18 6 -0.002299074 -0.000169511 -0.000576297 19 8 -0.001174823 -0.000002192 0.002695570 20 8 0.000449493 -0.000459929 0.000540383 21 8 0.000444563 0.000465041 0.000528597 22 1 0.000570106 -0.000145427 0.000966544 23 1 0.000570665 0.000147587 0.000967667 ------------------------------------------------------------------- Cartesian Forces: Max 0.011926858 RMS 0.003983620 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 = 0.000009576 at pt 45 Maximum DWI gradient std dev = 0.014327554 at pt 25 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 = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 0.77624 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929304 -0.712589 1.416154 2 6 0 1.437096 -1.374818 0.337732 3 6 0 2.483796 -0.762726 -0.523682 4 6 0 2.483960 0.760057 -0.526082 5 6 0 1.438904 1.375044 0.335276 6 6 0 0.930410 0.715378 1.414928 7 1 0 3.474248 1.122483 -0.126539 8 1 0 2.411568 1.142929 -1.578259 9 1 0 3.473232 -1.124107 -0.121062 10 1 0 2.413306 -1.148893 -1.574772 11 1 0 1.263711 -2.454183 0.201026 12 1 0 0.384298 -1.241683 2.213018 13 1 0 0.386441 1.246671 2.211041 14 1 0 1.267082 2.454454 0.196916 15 6 0 -1.393035 -1.139176 -0.255847 16 6 0 -0.243912 -0.685905 -1.089471 17 6 0 -0.243996 0.685644 -1.089796 18 6 0 -1.392853 1.139161 -0.255939 19 8 0 -2.076458 0.000061 0.214613 20 8 0 -1.865996 -2.220900 0.047857 21 8 0 -1.865407 2.220961 0.048112 22 1 0 0.272261 -1.370028 -1.765505 23 1 0 0.271781 1.369564 -1.766337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363597 0.000000 3 C 2.486348 1.487371 0.000000 4 C 2.891007 2.529780 1.522785 0.000000 5 C 2.405452 2.749863 2.529757 1.487377 0.000000 6 C 1.427968 2.405411 2.890677 2.486571 1.363589 7 H 3.496303 3.256078 2.166271 1.127678 2.102305 8 H 3.821853 3.310538 2.179190 1.122011 2.159067 9 H 3.000658 2.102189 1.127689 2.166281 3.254611 10 H 3.367234 2.159096 1.121999 2.179181 3.311797 11 H 2.149771 1.101717 2.207903 3.514119 3.835583 12 H 1.100892 2.154717 3.482358 3.989763 3.389006 13 H 2.182944 3.389007 3.989397 3.482560 2.154682 14 H 3.410395 3.835629 3.514243 2.207827 1.101722 15 C 2.893238 2.901294 3.904263 4.325646 3.832833 16 C 2.766822 2.310259 2.786828 3.138391 3.018159 17 C 3.100237 3.018179 3.139921 2.786585 2.310466 18 C 3.408414 3.831598 4.326346 3.904661 2.902417 19 O 3.314540 3.774985 4.682183 4.682268 3.776626 20 O 3.458459 3.422032 4.623161 5.304491 4.892421 21 O 4.276408 4.890811 5.305177 4.623952 3.422938 22 H 3.314648 2.404261 2.608032 3.311351 3.648254 23 H 3.859527 3.649205 3.314191 2.608346 2.403951 6 7 8 9 10 6 C 0.000000 7 H 3.002161 0.000000 8 H 3.366868 1.799222 0.000000 9 H 3.494126 2.246596 2.896551 0.000000 10 H 3.822669 2.895189 2.291825 1.799258 0.000000 11 H 3.410391 4.217382 4.174044 2.599005 2.485721 12 H 2.182950 4.539889 4.916297 3.873405 4.298003 13 H 1.100895 3.874824 4.297755 4.537353 4.917244 14 H 2.149718 2.598144 2.486200 4.215958 4.175741 15 C 3.410170 5.368638 4.629447 4.868157 4.028386 16 C 3.100748 4.245259 3.261153 3.866135 2.740563 17 C 2.766542 3.865751 2.738562 4.246343 3.265268 18 C 2.892912 4.868850 4.027674 5.368366 4.632640 19 O 3.315673 5.673319 4.966177 5.672344 4.967894 20 O 4.279076 6.302922 5.679538 5.453333 4.700484 21 O 3.457102 5.454271 4.701037 6.302314 5.683050 22 H 3.859694 4.376248 3.305548 3.607061 2.160869 23 H 3.313940 3.606353 2.159959 4.378883 3.311412 11 12 13 14 15 11 H 0.000000 12 H 2.508313 0.000000 13 H 4.301870 2.488355 0.000000 14 H 4.908640 4.301790 2.508180 0.000000 15 C 2.999379 3.043799 3.865791 4.493929 0.000000 16 C 2.658029 3.407340 3.876283 3.714801 1.490257 17 C 3.714554 3.875296 3.407012 2.658510 2.312084 18 C 4.492023 3.862956 3.043590 3.001721 2.278337 19 O 4.144904 3.404537 3.406704 4.147725 1.409348 20 O 3.142125 3.272707 4.666571 5.630038 1.219038 21 O 5.627765 4.662391 3.270829 3.144702 3.406765 22 H 2.454712 3.982169 4.761625 4.412191 2.259551 23 H 4.413104 4.760938 3.980928 2.453971 3.368527 16 17 18 19 20 16 C 0.000000 17 C 1.371548 0.000000 18 C 2.312077 1.490258 0.000000 19 O 2.351469 2.351473 1.409355 0.000000 20 O 2.506168 3.517546 3.406782 2.237134 0.000000 21 O 3.517557 2.506194 1.219035 2.237110 4.441861 22 H 1.091550 2.224610 3.368593 3.363702 2.929916 23 H 2.224644 1.091550 2.259512 3.363618 4.555526 21 22 23 21 O 0.000000 22 H 4.555659 0.000000 23 H 2.929962 2.739592 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2469335 0.8478685 0.6456780 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5226457338 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000156 0.000000 0.000102 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.591038832593E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.94D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.51D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.00D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.56D-06 Max=5.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.26D-07 Max=7.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.65D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.70D-08 Max=2.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.65D-09 Max=8.02D-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 0.000104099 -0.001969024 -0.000899084 2 6 0.012290675 -0.004194626 0.010449622 3 6 0.000834759 -0.000044395 0.000832585 4 6 0.000838024 0.000043553 0.000849142 5 6 0.012281292 0.004188627 0.010419206 6 6 0.000113483 0.001966693 -0.000904340 7 1 0.000410814 -0.000140634 -0.000687294 8 1 -0.000573999 -0.000001028 0.000131609 9 1 0.000413208 0.000137150 -0.000693289 10 1 -0.000578222 0.000003817 0.000128471 11 1 0.001012622 -0.000319470 0.000688600 12 1 -0.000750944 0.000191530 -0.000423961 13 1 -0.000748226 -0.000190324 -0.000421943 14 1 0.001012905 0.000319074 0.000687211 15 6 -0.002865923 0.000235497 -0.001134714 16 6 -0.010738649 0.001800014 -0.012075451 17 6 -0.010733727 -0.001794747 -0.012054472 18 6 -0.002873279 -0.000235967 -0.001131115 19 8 -0.001196726 -0.000001804 0.003199448 20 8 0.000482445 -0.000546403 0.000758895 21 8 0.000476729 0.000550196 0.000747545 22 1 0.000393798 -0.000145027 0.000765663 23 1 0.000394841 0.000147298 0.000767665 ------------------------------------------------------------------- Cartesian Forces: Max 0.012290675 RMS 0.004058347 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 = 0.000006061 at pt 45 Maximum DWI gradient std dev = 0.010471469 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 = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 1.03496 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929419 -0.714786 1.415104 2 6 0 1.450924 -1.379360 0.349527 3 6 0 2.485008 -0.762754 -0.522646 4 6 0 2.485176 0.760083 -0.525027 5 6 0 1.452723 1.379581 0.347040 6 6 0 0.930534 0.717574 1.413873 7 1 0 3.480504 1.120875 -0.136128 8 1 0 2.403528 1.142784 -1.576656 9 1 0 3.479523 -1.122550 -0.130723 10 1 0 2.405215 -1.148713 -1.573215 11 1 0 1.278663 -2.458626 0.211320 12 1 0 0.374236 -1.239510 2.207876 13 1 0 0.376414 1.244513 2.205923 14 1 0 1.282039 2.458891 0.207191 15 6 0 -1.396554 -1.138900 -0.257437 16 6 0 -0.256140 -0.683685 -1.102928 17 6 0 -0.256219 0.683431 -1.103231 18 6 0 -1.396380 1.138885 -0.257525 19 8 0 -2.077454 0.000060 0.217488 20 8 0 -1.865594 -2.221387 0.048592 21 8 0 -1.865010 2.221451 0.048838 22 1 0 0.277749 -1.373731 -1.758231 23 1 0 0.277284 1.373298 -1.759036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359809 0.000000 3 C 2.485364 1.486680 0.000000 4 C 2.891320 2.532141 1.522839 0.000000 5 C 2.408523 2.758943 2.532107 1.486686 0.000000 6 C 1.432361 2.408479 2.890998 2.485569 1.359804 7 H 3.504856 3.256721 2.165287 1.127870 2.100542 8 H 3.817616 3.313434 2.179139 1.122074 2.158868 9 H 3.009799 2.100430 1.127881 2.165297 3.255278 10 H 3.360999 2.158890 1.122063 2.179127 3.314648 11 H 2.147567 1.101630 2.206798 3.515390 3.844548 12 H 1.100931 2.152272 3.484021 3.990388 3.389024 13 H 2.184047 3.389025 3.990035 3.484198 2.152239 14 H 3.414033 3.844601 3.515507 2.206723 1.101635 15 C 2.896103 2.921362 3.908752 4.329615 3.850522 16 C 2.783344 2.346840 2.803011 3.151706 3.046258 17 C 3.114926 3.046301 3.153229 2.802756 2.346998 18 C 3.412202 3.849313 4.330322 3.909158 2.922468 19 O 3.314600 3.790737 4.684628 4.684715 3.792363 20 O 3.456775 3.434947 4.624031 5.305412 4.905840 21 O 4.277500 4.904251 5.306103 4.624828 3.435844 22 H 3.305894 2.412264 2.602298 3.308578 3.659707 23 H 3.854938 3.660683 3.311408 2.602613 2.411899 6 7 8 9 10 6 C 0.000000 7 H 3.011230 0.000000 8 H 3.360622 1.798743 0.000000 9 H 3.502739 2.243431 2.894861 0.000000 10 H 3.818430 2.893526 2.291500 1.798779 0.000000 11 H 3.414026 4.216829 4.175204 2.597283 2.483859 12 H 2.184052 4.551338 4.910807 3.889156 4.292991 13 H 1.100934 3.890484 4.292720 4.548867 4.911766 14 H 2.147515 2.596421 2.484348 4.215429 4.176862 15 C 3.413958 5.376523 4.624613 4.877751 4.023035 16 C 3.115447 4.260710 3.261019 3.884966 2.742303 17 C 2.783049 3.884552 2.740327 4.261820 3.265098 18 C 2.895790 4.878428 4.022365 5.376299 4.627771 19 O 3.315743 5.680860 4.960239 5.679921 4.961916 20 O 4.280165 6.307583 5.673136 5.459842 4.692621 21 O 3.455435 5.460769 4.693205 6.307029 5.676608 22 H 3.855117 4.371718 3.299205 3.600449 2.147318 23 H 3.305157 3.599745 2.146465 4.374356 3.305019 11 12 13 14 15 11 H 0.000000 12 H 2.508080 0.000000 13 H 4.301828 2.484024 0.000000 14 H 4.917519 4.301745 2.507947 0.000000 15 C 3.019634 3.037036 3.859043 4.509417 0.000000 16 C 2.689476 3.415807 3.881567 3.736067 1.490845 17 C 3.735830 3.880542 3.415485 2.689927 2.310113 18 C 4.507521 3.856169 3.036861 3.021970 2.277785 19 O 4.160371 3.392486 3.394702 4.163190 1.409400 20 O 3.157390 3.262427 4.657589 5.642495 1.218781 21 O 5.640230 4.653377 3.260583 3.159964 3.406643 22 H 2.461292 3.969550 4.751784 4.422722 2.260712 23 H 4.423652 4.751058 3.968289 2.460507 3.371598 16 17 18 19 20 16 C 0.000000 17 C 1.367116 0.000000 18 C 2.310111 1.490847 0.000000 19 O 2.351210 2.351211 1.409405 0.000000 20 O 2.506165 3.514932 3.406654 2.237908 0.000000 21 O 3.514946 2.506188 1.218779 2.237890 4.442837 22 H 1.091156 2.223974 3.371655 3.367157 2.928660 23 H 2.224005 1.091157 2.260672 3.367080 4.558640 21 22 23 21 O 0.000000 22 H 4.558755 0.000000 23 H 2.928685 2.747028 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2435213 0.8445557 0.6440050 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1343830454 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000172 0.000000 0.000088 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.616732187236E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.90D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.39D-06 Max=5.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.27D-07 Max=8.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.68D-07 Max=2.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.46D-08 Max=1.78D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.19D-09 Max=4.19D-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 -0.000031593 -0.001460773 -0.000648130 2 6 0.011807390 -0.003785156 0.009745070 3 6 0.001311102 -0.000050979 0.001010752 4 6 0.001313772 0.000048426 0.001026481 5 6 0.011801963 0.003780941 0.009720753 6 6 -0.000024797 0.001460170 -0.000651572 7 1 0.000444719 -0.000118888 -0.000740582 8 1 -0.000604541 -0.000024491 0.000150633 9 1 0.000446932 0.000115135 -0.000745662 10 1 -0.000608014 0.000026987 0.000147454 11 1 0.001184219 -0.000349386 0.000823448 12 1 -0.000670902 0.000161558 -0.000386327 13 1 -0.000668836 -0.000160541 -0.000384562 14 1 0.001184635 0.000348932 0.000821877 15 6 -0.003265624 0.000262841 -0.001639767 16 6 -0.010273215 0.001245259 -0.011490032 17 6 -0.010270633 -0.001239797 -0.011473885 18 6 -0.003272247 -0.000263155 -0.001636459 19 8 -0.001105315 -0.000001767 0.003454666 20 8 0.000464540 -0.000568158 0.000933985 21 8 0.000458229 0.000570838 0.000923133 22 1 0.000188590 -0.000125009 0.000518225 23 1 0.000189624 0.000127013 0.000520501 ------------------------------------------------------------------- Cartesian Forces: Max 0.011807390 RMS 0.003876049 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 = 0.000003427 at pt 34 Maximum DWI gradient std dev = 0.008116295 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 = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 1.29369 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929381 -0.716480 1.414309 2 6 0 1.464755 -1.383579 0.360952 3 6 0 2.486823 -0.762782 -0.521360 4 6 0 2.486994 0.760108 -0.523722 5 6 0 1.466549 1.383796 0.358439 6 6 0 0.930503 0.719268 1.413074 7 1 0 3.487478 1.119579 -0.146688 8 1 0 2.394812 1.142347 -1.574774 9 1 0 3.486531 -1.121309 -0.141348 10 1 0 2.396452 -1.148244 -1.571382 11 1 0 1.296485 -2.463558 0.223794 12 1 0 0.364990 -1.237623 2.202996 13 1 0 0.367196 1.242639 2.201064 14 1 0 1.299867 2.463818 0.219642 15 6 0 -1.400672 -1.138593 -0.259663 16 6 0 -0.268307 -0.682050 -1.116259 17 6 0 -0.268384 0.681801 -1.116545 18 6 0 -1.400505 1.138576 -0.259747 19 8 0 -2.078407 0.000058 0.220673 20 8 0 -1.865206 -2.221901 0.049507 21 8 0 -1.864628 2.221967 0.049743 22 1 0 0.280409 -1.376823 -1.753516 23 1 0 0.279960 1.376419 -1.754292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356911 0.000000 3 C 2.484871 1.486098 0.000000 4 C 2.891787 2.534367 1.522891 0.000000 5 C 2.411342 2.767377 2.534325 1.486104 0.000000 6 C 1.435749 2.411296 2.891477 2.485058 1.356908 7 H 3.514496 3.258052 2.164479 1.127981 2.099790 8 H 3.812787 3.315470 2.178913 1.122192 2.158074 9 H 3.020425 2.099683 1.127992 2.164489 3.256634 10 H 3.354559 2.158091 1.122183 2.178898 3.316648 11 H 2.145780 1.101582 2.205629 3.516833 3.853464 12 H 1.100979 2.150328 3.485651 3.991092 3.389345 13 H 2.184762 3.389346 3.990755 3.485806 2.150295 14 H 3.417424 3.853520 3.516944 2.205559 1.101588 15 C 2.899914 2.942083 3.914376 4.334597 3.868520 16 C 2.799895 2.382814 2.819781 3.165850 3.074440 17 C 3.129705 3.074502 3.167370 2.819518 2.382933 18 C 3.416440 3.867331 4.335312 3.914789 2.943176 19 O 3.314359 3.806327 4.687628 4.687716 3.807942 20 O 3.455241 3.447959 4.625481 5.306846 4.919053 21 O 4.278200 4.917480 5.307543 4.626285 3.448850 22 H 3.300353 2.423571 2.600677 3.308758 3.672642 23 H 3.852532 3.673634 3.311578 2.600989 2.423155 6 7 8 9 10 6 C 0.000000 7 H 3.021792 0.000000 8 H 3.354167 1.798296 0.000000 9 H 3.512439 2.240895 2.893216 0.000000 10 H 3.813606 2.891904 2.290594 1.798331 0.000000 11 H 3.417413 4.216228 4.176568 2.594468 2.482466 12 H 2.184766 4.563698 4.904689 3.905571 4.287278 13 H 1.100982 3.906820 4.286985 4.561293 4.905666 14 H 2.145732 2.593611 2.482966 4.214848 4.178188 15 C 3.418196 5.385732 4.619296 4.888665 4.017319 16 C 3.130233 4.276898 3.260500 3.904127 2.743250 17 C 2.799590 3.903687 2.741293 4.278037 3.264552 18 C 2.899612 4.889327 4.016683 5.385557 4.622426 19 O 3.315512 5.689231 4.953598 5.688326 4.955242 20 O 4.280862 6.313098 5.666057 5.467066 4.684202 21 O 3.453916 5.467987 4.684812 6.312599 5.669495 22 H 3.852727 4.370264 3.293761 3.597720 2.136133 23 H 3.299585 3.597017 2.135325 4.372909 3.299533 11 12 13 14 15 11 H 0.000000 12 H 2.507557 0.000000 13 H 4.302218 2.480264 0.000000 14 H 4.927379 4.302134 2.507426 0.000000 15 C 3.043668 3.031840 3.853673 4.527693 0.000000 16 C 2.723617 3.424497 3.887534 3.760357 1.491455 17 C 3.760134 3.886477 3.424183 2.724039 2.308713 18 C 4.525808 3.850766 3.031697 3.045996 2.277169 19 O 4.178433 3.381072 3.383331 4.181250 1.409458 20 O 3.175698 3.252705 4.649285 5.657084 1.218579 21 O 5.654828 4.645047 3.250892 3.178268 3.406516 22 H 2.474501 3.959863 4.744240 4.436571 2.261500 23 H 4.437519 4.743477 3.958579 2.473674 3.373977 16 17 18 19 20 16 C 0.000000 17 C 1.363851 0.000000 18 C 2.308715 1.491457 0.000000 19 O 2.351407 2.351405 1.409460 0.000000 20 O 2.506040 3.512976 3.406522 2.238717 0.000000 21 O 3.512992 2.506059 1.218577 2.238705 4.443869 22 H 1.090823 2.223699 3.374026 3.370049 2.927236 23 H 2.223730 1.090824 2.261459 3.369977 4.561067 21 22 23 21 O 0.000000 22 H 4.561164 0.000000 23 H 2.927243 2.753242 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2400398 0.8410083 0.6422336 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.7162146957 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000190 0.000000 0.000076 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.640946848303E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.13D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.77D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.42D-07 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.65D-07 Max=2.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 23 RMS=2.28D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.18D-09 Max=3.65D-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 -0.000112779 -0.001041754 -0.000475916 2 6 0.010916852 -0.003189558 0.008791149 3 6 0.001699580 -0.000046266 0.001118269 4 6 0.001701939 0.000042340 0.001133010 5 6 0.010914196 0.003186843 0.008772552 6 6 -0.000108076 0.001042456 -0.000477645 7 1 0.000444669 -0.000087361 -0.000741872 8 1 -0.000594574 -0.000044164 0.000165504 9 1 0.000446610 0.000083529 -0.000746153 10 1 -0.000597441 0.000046350 0.000162420 11 1 0.001275708 -0.000340969 0.000898585 12 1 -0.000563611 0.000126840 -0.000335610 13 1 -0.000562129 -0.000126042 -0.000334117 14 1 0.001276183 0.000340494 0.000896964 15 6 -0.003481670 0.000255475 -0.002003121 16 6 -0.009509590 0.000842178 -0.010489612 17 6 -0.009508290 -0.000836469 -0.010477254 18 6 -0.003487579 -0.000255616 -0.002000280 19 8 -0.000963950 -0.000001740 0.003475377 20 8 0.000397622 -0.000538375 0.001048171 21 8 0.000390792 0.000540097 0.001037885 22 1 0.000012289 -0.000098987 0.000289732 23 1 0.000013250 0.000100699 0.000291962 ------------------------------------------------------------------- Cartesian Forces: Max 0.010916852 RMS 0.003577037 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 = 0.000001734 at pt 34 Maximum DWI gradient std dev = 0.006346465 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 = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 1.55243 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929248 -0.717785 1.413674 2 6 0 1.478528 -1.387361 0.372025 3 6 0 2.489238 -0.762798 -0.519851 4 6 0 2.489412 0.760118 -0.522194 5 6 0 1.480320 1.387575 0.369491 6 6 0 0.930376 0.720574 1.412438 7 1 0 3.494957 1.118683 -0.157861 8 1 0 2.385707 1.141649 -1.572600 9 1 0 3.494041 -1.120475 -0.152579 10 1 0 2.387307 -1.147517 -1.569258 11 1 0 1.316738 -2.468719 0.238093 12 1 0 0.356717 -1.236060 2.198441 13 1 0 0.358944 1.241087 2.196528 14 1 0 1.320129 2.468972 0.233916 15 6 0 -1.405327 -1.138278 -0.262455 16 6 0 -0.280429 -0.680820 -1.129364 17 6 0 -0.280505 0.680579 -1.129635 18 6 0 -1.405168 1.138262 -0.262536 19 8 0 -2.079306 0.000056 0.224064 20 8 0 -1.864873 -2.222419 0.050586 21 8 0 -1.864302 2.222486 0.050812 22 1 0 0.280555 -1.379328 -1.751209 23 1 0 0.280122 1.378952 -1.751955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354648 0.000000 3 C 2.484776 1.485617 0.000000 4 C 2.892385 2.536372 1.522918 0.000000 5 C 2.413822 2.774938 2.536326 1.485622 0.000000 6 C 1.438360 2.413777 2.892090 2.484946 1.354646 7 H 3.524939 3.259912 2.163904 1.128020 2.099802 8 H 3.807439 3.316690 2.178513 1.122351 2.156831 9 H 3.032074 2.099699 1.128030 2.163915 3.258519 10 H 3.347907 2.156846 1.122343 2.178495 3.317841 11 H 2.144274 1.101567 2.204405 3.518322 3.861998 12 H 1.101027 2.148754 3.487224 3.991863 3.389838 13 H 2.185243 3.389841 3.991544 3.487360 2.148722 14 H 3.420532 3.862055 3.518426 2.204338 1.101572 15 C 2.904560 2.963314 3.921081 4.340549 3.886676 16 C 2.816332 2.418119 2.837126 3.180720 3.102428 17 C 3.144415 3.102508 3.182240 2.836856 2.418208 18 C 3.421124 3.885504 4.341271 3.921501 2.964398 19 O 3.313890 3.821648 4.691156 4.691244 3.823256 20 O 3.453845 3.461065 4.627545 5.308804 4.931944 21 O 4.278611 4.930384 5.309509 4.628356 3.461954 22 H 3.297715 2.437894 2.602812 3.311609 3.686808 23 H 3.852126 3.687811 3.314417 2.603118 2.437433 6 7 8 9 10 6 C 0.000000 7 H 3.033382 0.000000 8 H 3.347498 1.797902 0.000000 9 H 3.522942 2.239164 2.891724 0.000000 10 H 3.808270 2.890432 2.289169 1.797936 0.000000 11 H 3.420520 4.215551 4.178045 2.590567 2.481574 12 H 2.185246 4.576628 4.898065 3.922175 4.280968 13 H 1.101030 3.923354 4.280652 4.574289 4.899064 14 H 2.144229 2.589719 2.482084 4.214191 4.179629 15 C 3.422880 5.396073 4.613728 4.900633 4.011470 16 C 3.144950 4.293666 3.259775 3.923523 2.743743 17 C 2.816020 3.923059 2.741804 4.294838 3.263805 18 C 2.904267 4.901282 4.010861 5.395946 4.616836 19 O 3.315051 5.698210 4.946470 5.697337 4.948086 20 O 4.281269 6.319350 5.658543 5.474808 4.675504 21 O 3.452534 5.475727 4.676136 6.318908 5.661954 22 H 3.852339 4.371636 3.289208 3.598489 2.127263 23 H 3.296918 3.597782 2.126491 4.374290 3.294943 11 12 13 14 15 11 H 0.000000 12 H 2.506802 0.000000 13 H 4.302964 2.477149 0.000000 14 H 4.937694 4.302881 2.506677 0.000000 15 C 3.070873 3.028262 3.849757 4.548269 0.000000 16 C 2.759976 3.433443 3.894109 3.787018 1.492044 17 C 3.786812 3.893026 3.433137 2.760372 2.307697 18 C 4.546396 3.846824 3.028145 3.073190 2.276540 19 O 4.198591 3.370513 3.372808 4.201404 1.409522 20 O 3.196635 3.243709 4.641799 5.673358 1.218416 21 O 5.671111 4.637540 3.241923 3.199201 3.406395 22 H 2.493546 3.952981 4.738918 4.453184 2.262010 23 H 4.454148 4.738119 3.951675 2.492677 3.375766 16 17 18 19 20 16 C 0.000000 17 C 1.361399 0.000000 18 C 2.307702 1.492046 0.000000 19 O 2.351875 2.351871 1.409522 0.000000 20 O 2.505848 3.511487 3.406398 2.239525 0.000000 21 O 3.511503 2.505863 1.218414 2.239517 4.444905 22 H 1.090553 2.223591 3.375805 3.372438 2.925769 23 H 2.223622 1.090554 2.261969 3.372373 4.562897 21 22 23 21 O 0.000000 22 H 4.562976 0.000000 23 H 2.925761 2.758279 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2365759 0.8372555 0.6403788 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.2763696886 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000211 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.663214821097E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.09D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.69D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.44D-07 Max=9.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.59D-07 Max=2.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 21 RMS=2.15D-08 Max=1.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.17D-09 Max=3.78D-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 -0.000135427 -0.000733380 -0.000370546 2 6 0.009893987 -0.002567217 0.007794785 3 6 0.001977203 -0.000035130 0.001163484 4 6 0.001979448 0.000030223 0.001177154 5 6 0.009893177 0.002565592 0.007781011 6 6 -0.000132364 0.000734959 -0.000370931 7 1 0.000422328 -0.000056349 -0.000703868 8 1 -0.000554032 -0.000056808 0.000176032 9 1 0.000423961 0.000052607 -0.000707477 10 1 -0.000556417 0.000058695 0.000173142 11 1 0.001294139 -0.000304473 0.000918023 12 1 -0.000453773 0.000093702 -0.000282644 13 1 -0.000452778 -0.000093109 -0.000281424 14 1 0.001294612 0.000304012 0.000916454 15 6 -0.003533099 0.000224633 -0.002192142 16 6 -0.008667227 0.000576328 -0.009362743 17 6 -0.008666514 -0.000570442 -0.009353153 18 6 -0.003538302 -0.000224590 -0.002189827 19 8 -0.000825297 -0.000001643 0.003304725 20 8 0.000287661 -0.000476222 0.001099736 21 8 0.000280341 0.000477176 0.001090079 22 1 -0.000116252 -0.000073276 0.000109030 23 1 -0.000115375 0.000074714 0.000111098 ------------------------------------------------------------------- Cartesian Forces: Max 0.009893987 RMS 0.003242518 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 = 0.000000724 at pt 34 Maximum DWI gradient std dev = 0.005109837 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 = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 1.81119 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929091 -0.718798 1.413135 2 6 0 1.492228 -1.390664 0.382773 3 6 0 2.492226 -0.762796 -0.518147 4 6 0 2.492403 0.760109 -0.520471 5 6 0 1.494020 1.390876 0.380222 6 6 0 0.930222 0.721589 1.411899 7 1 0 3.502766 1.118187 -0.169282 8 1 0 2.376527 1.140758 -1.570121 9 1 0 3.501880 -1.120043 -0.164054 10 1 0 2.378090 -1.146599 -1.566831 11 1 0 1.338867 -2.473858 0.253780 12 1 0 0.349473 -1.234822 2.194236 13 1 0 0.351715 1.239858 2.192341 14 1 0 1.342266 2.474105 0.249576 15 6 0 -1.410434 -1.137978 -0.265694 16 6 0 -0.292545 -0.679867 -1.142205 17 6 0 -0.292621 0.679634 -1.142463 18 6 0 -1.410282 1.137962 -0.265772 19 8 0 -2.080167 0.000055 0.227540 20 8 0 -1.864648 -2.222917 0.051803 21 8 0 -1.864085 2.222985 0.052019 22 1 0 0.278587 -1.381292 -1.751020 23 1 0 0.278171 1.380942 -1.751736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352839 0.000000 3 C 2.484990 1.485218 0.000000 4 C 2.893085 2.538115 1.522907 0.000000 5 C 2.415942 2.781542 2.538068 1.485222 0.000000 6 C 1.440388 2.415899 2.892807 2.485145 1.352838 7 H 3.535867 3.262110 2.163561 1.128001 2.100327 8 H 3.801688 3.317209 2.177970 1.122536 2.155276 9 H 3.044300 2.100228 1.128011 2.163573 3.260745 10 H 3.341079 2.155290 1.122528 2.177951 3.318339 11 H 2.142956 1.101576 2.203144 3.519752 3.869914 12 H 1.101071 2.147458 3.488728 3.992685 3.390417 13 H 2.185602 3.390421 3.992387 3.488848 2.147427 14 H 3.423333 3.869970 3.519848 2.203082 1.101581 15 C 2.909907 2.984930 3.928772 4.347389 3.904890 16 C 2.832609 2.452795 2.855044 3.196251 3.130108 17 C 3.158999 3.130202 3.197772 2.854770 2.452859 18 C 3.426216 3.903732 4.348120 3.929199 2.986008 19 O 3.313309 3.836691 4.695185 4.695274 3.838295 20 O 3.452619 3.474306 4.630242 5.311293 4.944493 21 O 4.278850 4.942944 5.312008 4.631063 3.475196 22 H 3.297565 2.454809 2.608201 3.316751 3.701944 23 H 3.853441 3.702953 3.319547 2.608500 2.454308 6 7 8 9 10 6 C 0.000000 7 H 3.045555 0.000000 8 H 3.340650 1.797574 0.000000 9 H 3.533930 2.238237 2.890444 0.000000 10 H 3.802536 2.889168 2.287359 1.797607 0.000000 11 H 3.423320 4.214764 4.179570 2.585735 2.481174 12 H 2.185604 4.589785 4.891085 3.938575 4.274189 13 H 1.101074 3.939694 4.273852 4.587513 4.892110 14 H 2.142915 2.584901 2.481695 4.213422 4.181119 15 C 3.427971 5.407320 4.608171 4.913398 4.005739 16 C 3.159539 4.310912 3.259100 3.943120 2.744164 17 C 2.832290 3.942634 2.742239 4.312117 3.263113 18 C 2.909623 4.914035 4.005154 5.407242 4.611262 19 O 3.314477 5.707611 4.939121 5.706769 4.940712 20 O 4.281504 6.326214 5.650886 5.482932 4.666825 21 O 3.451321 5.483853 4.667478 6.325829 5.654274 22 H 3.853673 4.375457 3.285546 3.602267 2.120594 23 H 3.296741 3.601556 2.119851 4.378122 3.291247 11 12 13 14 15 11 H 0.000000 12 H 2.505890 0.000000 13 H 4.303972 2.474681 0.000000 14 H 4.947966 4.303891 2.505772 0.000000 15 C 3.100498 3.026204 3.847234 4.570558 0.000000 16 C 2.797979 3.442674 3.901232 3.815390 1.492586 17 C 3.815201 3.900127 3.442374 2.798348 2.306934 18 C 4.568698 3.844279 3.026110 3.102803 2.275940 19 O 4.220276 3.360947 3.363272 4.223086 1.409589 20 O 3.219670 3.235535 4.635189 5.690819 1.218281 21 O 5.688581 4.630914 3.233773 3.222232 3.406290 22 H 2.517363 3.948611 4.735596 4.471899 2.262341 23 H 4.472880 4.734765 3.947284 2.516456 3.377079 16 17 18 19 20 16 C 0.000000 17 C 1.359501 0.000000 18 C 2.306940 1.492588 0.000000 19 O 2.352464 2.352458 1.409587 0.000000 20 O 2.505627 3.510320 3.406290 2.240298 0.000000 21 O 3.510336 2.505638 1.218279 2.240294 4.445902 22 H 1.090342 2.223519 3.377111 3.374395 2.924373 23 H 2.223551 1.090343 2.262300 3.374336 4.564233 21 22 23 21 O 0.000000 22 H 4.564297 0.000000 23 H 2.924351 2.762234 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2331876 0.8333180 0.6384487 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.8210397263 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000232 0.000000 0.000064 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.683421500410E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.63D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.35D-07 Max=8.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.90D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=2.07D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.05D-09 Max=3.68D-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 -0.000103812 -0.000517895 -0.000307154 2 6 0.008884566 -0.002008464 0.006855605 3 6 0.002151101 -0.000023360 0.001164878 4 6 0.002153350 0.000017868 0.001177419 5 6 0.008884945 0.002007516 0.006845601 6 6 -0.000101991 0.000519959 -0.000306666 7 1 0.000389095 -0.000032052 -0.000641414 8 1 -0.000494350 -0.000061919 0.000182268 9 1 0.000390424 0.000028521 -0.000644473 10 1 -0.000496361 0.000063541 0.000179636 11 1 0.001255935 -0.000253129 0.000894249 12 1 -0.000354967 0.000065951 -0.000234251 13 1 -0.000354353 -0.000065528 -0.000233288 14 1 0.001256374 0.000252709 0.000892801 15 6 -0.003455064 0.000182482 -0.002221748 16 6 -0.007853250 0.000404833 -0.008269266 17 6 -0.007852697 -0.000398914 -0.008261572 18 6 -0.003459607 -0.000182250 -0.002219923 19 8 -0.000721972 -0.000001474 0.003000843 20 8 0.000145428 -0.000398872 0.001097780 21 8 0.000137644 0.000399277 0.001088804 22 1 -0.000200623 -0.000050683 -0.000021004 23 1 -0.000199815 0.000051885 -0.000019124 ------------------------------------------------------------------- Cartesian Forces: Max 0.008884945 RMS 0.002914235 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 34 Maximum DWI gradient std dev = 0.004392444 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 = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 2.06997 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.928991 -0.719592 1.412653 2 6 0 1.505868 -1.393501 0.393227 3 6 0 2.495754 -0.762776 -0.516268 4 6 0 2.495936 0.760080 -0.518572 5 6 0 1.507661 1.393712 0.390661 6 6 0 0.930124 0.722388 1.411418 7 1 0 3.510787 1.118023 -0.180636 8 1 0 2.367561 1.139754 -1.567332 9 1 0 3.509928 -1.119946 -0.175458 10 1 0 2.369088 -1.145569 -1.564093 11 1 0 1.362297 -2.478779 0.270416 12 1 0 0.343232 -1.233877 2.190367 13 1 0 0.345484 1.238920 2.188488 14 1 0 1.365706 2.479018 0.266185 15 6 0 -1.415897 -1.137708 -0.269240 16 6 0 -0.304707 -0.679105 -1.154787 17 6 0 -0.304782 0.678881 -1.155033 18 6 0 -1.415752 1.137693 -0.269315 19 8 0 -2.081030 0.000053 0.230982 20 8 0 -1.864585 -2.223379 0.053128 21 8 0 -1.864033 2.223447 0.053333 22 1 0 0.274869 -1.382775 -1.752646 23 1 0 0.274471 1.382449 -1.753329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351359 0.000000 3 C 2.485427 1.484880 0.000000 4 C 2.893852 2.539591 1.522857 0.000000 5 C 2.417723 2.787215 2.539545 1.484885 0.000000 6 C 1.441981 2.417681 2.893593 2.485569 1.351359 7 H 3.546980 3.264471 2.163410 1.127939 2.101165 8 H 3.795651 3.317181 2.177336 1.122733 2.153523 9 H 3.056733 2.101069 1.127949 2.163424 3.263133 10 H 3.334120 2.153537 1.122726 2.177316 3.318294 11 H 2.141775 1.101600 2.201877 3.521057 3.877084 12 H 1.101109 2.146373 3.490152 3.993538 3.391026 13 H 2.185902 3.391031 3.993263 3.490258 2.146345 14 H 3.425816 3.877137 3.521146 2.201820 1.101605 15 C 2.915833 3.006826 3.937336 4.355020 3.923105 16 C 2.848754 2.486944 2.873550 3.212417 3.157477 17 C 3.173474 3.157583 3.213938 2.873272 2.486987 18 C 3.431668 3.921960 4.355760 3.937769 3.007900 19 O 3.312772 3.851513 4.699707 4.699797 3.853114 20 O 3.451630 3.487739 4.633588 5.314321 4.956745 21 O 4.279043 4.955207 5.315046 4.634420 3.488635 22 H 3.299516 2.473912 2.616364 3.323838 3.717852 23 H 3.856218 3.718863 3.326622 2.616653 2.473374 6 7 8 9 10 6 C 0.000000 7 H 3.057938 0.000000 8 H 3.333673 1.797321 0.000000 9 H 3.545103 2.237975 2.889387 0.000000 10 H 3.796518 2.888128 2.285326 1.797353 0.000000 11 H 3.425803 4.213839 4.181107 2.580222 2.481229 12 H 2.185903 4.602878 4.883885 3.954500 4.267068 13 H 1.101111 3.955566 4.266709 4.600673 4.884939 14 H 2.141738 2.579404 2.481758 4.212514 4.182622 15 C 3.433421 5.419261 4.602872 4.926749 4.000353 16 C 3.174019 4.328583 3.258751 3.962936 2.744868 17 C 2.848431 3.962431 2.742956 4.329821 3.262749 18 C 2.915558 4.927376 3.999788 5.419231 4.605947 19 O 3.313947 5.717316 4.931816 5.716502 4.933386 20 O 4.281693 6.333580 5.643369 5.491376 4.658441 21 O 3.450346 5.492302 4.659112 6.333251 5.646738 22 H 3.856471 4.381366 3.282812 3.608629 2.116027 23 H 3.298665 3.607911 2.115306 4.384043 3.288481 11 12 13 14 15 11 H 0.000000 12 H 2.504893 0.000000 13 H 4.305136 2.472798 0.000000 14 H 4.957800 4.305057 2.504784 0.000000 15 C 3.131783 3.025467 3.845939 4.593985 0.000000 16 C 2.837064 3.452196 3.908842 3.844890 1.493068 17 C 3.844721 3.907720 3.451901 2.837407 2.306340 18 C 4.592139 3.842968 3.025392 3.134074 2.275401 19 O 4.242955 3.352435 3.354786 4.245762 1.409654 20 O 3.244259 3.228214 4.629436 5.709002 1.218164 21 O 5.706773 4.625151 3.226475 3.246819 3.406206 22 H 2.544897 3.946416 4.734005 4.492109 2.262574 23 H 4.493105 4.733142 3.945068 2.543952 3.378026 16 17 18 19 20 16 C 0.000000 17 C 1.357986 0.000000 18 C 2.306346 1.493071 0.000000 19 O 2.353069 2.353063 1.409651 0.000000 20 O 2.505406 3.509381 3.406203 2.241011 0.000000 21 O 3.509395 2.505413 1.218162 2.241010 4.446826 22 H 1.090182 2.223413 3.378051 3.375982 2.923132 23 H 2.223444 1.090183 2.262533 3.375929 4.565177 21 22 23 21 O 0.000000 22 H 4.565227 0.000000 23 H 2.923098 2.765225 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2299070 0.8292073 0.6364441 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.3540374546 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000252 0.000000 0.000062 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.701629296742E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.78D-04 Max=4.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.60D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.21D-07 Max=8.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.46D-07 Max=1.78D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=1.99D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.87D-09 Max=3.60D-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 -0.000025930 -0.000370315 -0.000264983 2 6 0.007952277 -0.001548749 0.006013306 3 6 0.002241794 -0.000014770 0.001141981 4 6 0.002244116 0.000009043 0.001153322 5 6 0.007953366 0.001548148 0.006006067 6 6 -0.000024994 0.000372535 -0.000264048 7 1 0.000353064 -0.000015971 -0.000567555 8 1 -0.000426200 -0.000061039 0.000184689 9 1 0.000354119 0.000012730 -0.000570184 10 1 -0.000427925 0.000062438 0.000182345 11 1 0.001180178 -0.000198499 0.000841987 12 1 -0.000272251 0.000044961 -0.000193500 13 1 -0.000271918 -0.000044668 -0.000192764 14 1 0.001180568 0.000198134 0.000840695 15 6 -0.003288644 0.000138656 -0.002133152 16 6 -0.007110615 0.000292158 -0.007280835 17 6 -0.007109994 -0.000286367 -0.007274381 18 6 -0.003292569 -0.000138242 -0.002131702 19 8 -0.000666184 -0.000001260 0.002622827 20 8 -0.000014976 -0.000318068 0.001056190 21 8 -0.000023180 0.000318136 0.001047908 22 1 -0.000252427 -0.000032327 -0.000109960 23 1 -0.000251674 0.000033336 -0.000108252 ------------------------------------------------------------------- Cartesian Forces: Max 0.007953366 RMS 0.002610932 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 = 0.000000174 at pt 15 Maximum DWI gradient std dev = 0.004130042 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.32877 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929040 -0.720224 1.412212 2 6 0 1.519469 -1.395920 0.403417 3 6 0 2.499791 -0.762741 -0.514221 4 6 0 2.499977 0.760035 -0.516506 5 6 0 1.521265 1.396130 0.400840 6 6 0 0.930174 0.723023 1.410979 7 1 0 3.518955 1.118099 -0.191675 8 1 0 2.359035 1.138712 -1.564228 9 1 0 3.518121 -1.120089 -0.186546 10 1 0 2.360529 -1.144503 -1.561040 11 1 0 1.386512 -2.483351 0.287613 12 1 0 0.337929 -1.233171 2.186797 13 1 0 0.340186 1.238220 2.184930 14 1 0 1.389929 2.483582 0.283355 15 6 0 -1.421626 -1.137477 -0.272960 16 6 0 -0.316963 -0.678478 -1.167141 17 6 0 -0.317037 0.678265 -1.167376 18 6 0 -1.421488 1.137463 -0.273033 19 8 0 -2.081949 0.000052 0.234283 20 8 0 -1.864739 -2.223790 0.054529 21 8 0 -1.864197 2.223858 0.054723 22 1 0 0.269671 -1.383840 -1.755838 23 1 0 0.269291 1.383537 -1.756489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350126 0.000000 3 C 2.486003 1.484589 0.000000 4 C 2.894644 2.540826 1.522778 0.000000 5 C 2.419206 2.792052 2.540783 1.484594 0.000000 6 C 1.443248 2.419168 2.894406 2.486131 1.350126 7 H 3.558026 3.266860 2.163399 1.127849 2.102176 8 H 3.789423 3.316754 2.176661 1.122935 2.151654 9 H 3.069081 2.102081 1.127858 2.163414 3.265550 10 H 3.327071 2.151670 1.122928 2.176641 3.317854 11 H 2.140706 1.101633 2.200642 3.522210 3.883472 12 H 1.101140 2.145453 3.491482 3.994392 3.391630 13 H 2.186171 3.391636 3.994140 3.491577 2.145427 14 H 3.427990 3.883521 3.522292 2.200590 1.101637 15 C 2.922248 3.028914 3.946662 4.363351 3.941291 16 C 2.864844 2.520687 2.892664 3.229210 3.184595 17 C 3.187907 3.184712 3.230732 2.892384 2.520712 18 C 3.437445 3.940158 4.364100 3.947102 3.029985 19 O 3.312456 3.866207 4.704726 4.704817 3.867806 20 O 3.450973 3.501422 4.637592 5.317897 4.968780 21 O 4.279318 4.967251 5.318634 4.638437 3.502326 22 H 3.303285 2.494899 2.626939 3.332628 3.734432 23 H 3.860278 3.735442 3.335397 2.627218 2.494327 6 7 8 9 10 6 C 0.000000 7 H 3.070240 0.000000 8 H 3.326604 1.797148 0.000000 9 H 3.556208 2.238194 2.888541 0.000000 10 H 3.790312 2.887297 2.283218 1.797178 0.000000 11 H 3.427978 4.212776 4.182638 2.574309 2.481681 12 H 2.186172 4.615683 4.876565 3.969782 4.259701 13 H 1.101142 3.970800 4.259324 4.613544 4.877648 14 H 2.140672 2.573509 2.482218 4.211467 4.184120 15 C 3.439197 5.431719 4.598022 4.940533 3.995484 16 C 3.188457 4.346665 3.258961 3.983021 2.746143 17 C 2.864516 3.982497 2.744242 4.347935 3.262945 18 C 2.921980 4.941151 3.994939 5.431736 4.601085 19 O 3.313636 5.727268 4.924787 5.726482 4.926337 20 O 4.281962 6.341372 5.636227 5.500132 4.650571 21 O 3.449702 5.501068 4.651262 6.341099 5.639579 22 H 3.860553 4.389095 3.281071 3.617273 2.113507 23 H 3.302408 3.616548 2.112803 4.391783 3.286710 11 12 13 14 15 11 H 0.000000 12 H 2.503872 0.000000 13 H 4.306356 2.471393 0.000000 14 H 4.966937 4.306281 2.503772 0.000000 15 C 3.164057 3.025821 3.845665 4.618052 0.000000 16 C 2.876752 3.462003 3.916881 3.875054 1.493493 17 C 3.874905 3.915743 3.461712 2.877069 2.305865 18 C 4.616219 3.842683 3.025760 3.166334 2.274939 19 O 4.266187 3.344990 3.347360 4.268990 1.409713 20 O 3.269913 3.221744 4.624480 5.727528 1.218061 21 O 5.725309 4.620189 3.220026 3.272471 3.406144 22 H 2.575257 3.946103 4.733902 4.513341 2.262766 23 H 4.514351 4.733009 3.944734 2.574275 3.378694 16 17 18 19 20 16 C 0.000000 17 C 1.356742 0.000000 18 C 2.305871 1.493494 0.000000 19 O 2.353628 2.353622 1.409710 0.000000 20 O 2.505209 3.508611 3.406139 2.241642 0.000000 21 O 3.508623 2.505213 1.218060 2.241645 4.447647 22 H 1.090065 2.223239 3.378713 3.377255 2.922096 23 H 2.223270 1.090066 2.262726 3.377208 4.565816 21 22 23 21 O 0.000000 22 H 4.565853 0.000000 23 H 2.922054 2.767378 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2267470 0.8249272 0.6343612 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.8772207393 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000268 0.000000 0.000062 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.717985533292E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=4.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.04D-07 Max=7.91D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.40D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.90D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=3.56D-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 0.000087396 -0.000269502 -0.000229882 2 6 0.007117023 -0.001189949 0.005276569 3 6 0.002271849 -0.000010415 0.001109598 4 6 0.002274251 0.000004736 0.001119732 5 6 0.007118503 0.001189470 0.005271250 6 6 0.000087725 0.000271626 -0.000228833 7 1 0.000318736 -0.000006649 -0.000491900 8 1 -0.000357789 -0.000056556 0.000183980 9 1 0.000319551 0.000003728 -0.000494169 10 1 -0.000359302 0.000057773 0.000181930 11 1 0.001084051 -0.000148211 0.000774278 12 1 -0.000205356 0.000030374 -0.000160546 13 1 -0.000205219 -0.000030173 -0.000160004 14 1 0.001084388 0.000147903 0.000773153 15 6 -0.003072886 0.000099377 -0.001974099 16 6 -0.006450495 0.000215466 -0.006418474 17 6 -0.006449684 -0.000209928 -0.006412796 18 6 -0.003076249 -0.000098793 -0.001972886 19 8 -0.000654654 -0.000001034 0.002220992 20 8 -0.000178950 -0.000240761 0.000988950 21 8 -0.000187506 0.000240668 0.000981358 22 1 -0.000283047 -0.000018386 -0.000169880 23 1 -0.000282336 0.000019236 -0.000168321 ------------------------------------------------------------------- Cartesian Forces: Max 0.007118503 RMS 0.002339505 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 = 0.000000303 at pt 68 Maximum DWI gradient std dev = 0.004177689 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.58758 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929336 -0.720732 1.411814 2 6 0 1.533043 -1.397982 0.413366 3 6 0 2.504304 -0.762699 -0.512005 4 6 0 2.504495 0.759982 -0.514271 5 6 0 1.534842 1.398191 0.410781 6 6 0 0.930471 0.723535 1.410582 7 1 0 3.527241 1.118332 -0.202228 8 1 0 2.351108 1.137684 -1.560810 9 1 0 3.526428 -1.120389 -0.197145 10 1 0 2.352568 -1.143451 -1.557672 11 1 0 1.411077 -2.487506 0.305053 12 1 0 0.333494 -1.232645 2.183488 13 1 0 0.335753 1.237698 2.181631 14 1 0 1.414504 2.487730 0.300768 15 6 0 -1.427549 -1.137287 -0.276748 16 6 0 -0.329352 -0.677951 -1.179304 17 6 0 -0.329424 0.677749 -1.179528 18 6 0 -1.427417 1.137274 -0.276819 19 8 0 -2.082983 0.000050 0.237360 20 8 0 -1.865152 -2.224139 0.055976 21 8 0 -1.864624 2.224206 0.056160 22 1 0 0.263163 -1.384549 -1.760430 23 1 0 0.262802 1.384267 -1.761048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349084 0.000000 3 C 2.486637 1.484333 0.000000 4 C 2.895417 2.541858 1.522683 0.000000 5 C 2.420442 2.796175 2.541818 1.484338 0.000000 6 C 1.444268 2.420407 2.895201 2.486753 1.349084 7 H 3.568809 3.269192 2.163479 1.127739 2.103273 8 H 3.783072 3.316052 2.175986 1.123134 2.149726 9 H 3.081130 2.103180 1.127748 2.163495 3.267910 10 H 3.319959 2.149744 1.123127 2.175966 3.317142 11 H 2.139740 1.101667 2.199474 3.523214 3.889105 12 H 1.101165 2.144664 3.492699 3.995211 3.392201 13 H 2.186414 3.392208 3.994982 3.492784 2.144641 14 H 3.429874 3.889150 3.523288 2.199428 1.101671 15 C 2.929107 3.051118 3.956656 4.372301 3.959432 16 C 2.880975 2.554126 2.912400 3.246631 3.211535 17 C 3.202386 3.211659 3.248152 2.912117 2.554135 18 C 3.443537 3.958308 4.373058 3.957103 3.052187 19 O 3.312542 3.880866 4.710259 4.710351 3.882464 20 O 3.450753 3.515394 4.642258 5.322028 4.980675 21 O 4.279798 4.979155 5.322776 4.643118 3.516308 22 H 3.308711 2.517571 2.639692 3.342977 3.751661 23 H 3.865532 3.752666 3.345729 2.639957 2.516966 6 7 8 9 10 6 C 0.000000 7 H 3.082246 0.000000 8 H 3.319473 1.797055 0.000000 9 H 3.567049 2.238726 2.887880 0.000000 10 H 3.783984 2.886650 2.281138 1.797084 0.000000 11 H 3.429864 4.211597 4.184149 2.568253 2.482465 12 H 2.186414 4.628040 4.869188 3.984325 4.252163 13 H 1.101167 3.985302 4.251767 4.625965 4.870298 14 H 2.139710 2.567473 2.483007 4.210305 4.185600 15 C 3.445286 5.444567 4.593751 4.954645 3.991251 16 C 3.202940 4.365160 3.259900 4.003427 2.748191 17 C 2.880643 4.002886 2.746301 4.366460 3.263870 18 C 2.928845 4.955256 3.990725 5.444627 4.596801 19 O 3.313727 5.737457 4.918210 5.736695 4.919741 20 O 4.282435 6.349542 5.629627 5.509217 4.643373 21 O 3.449497 5.510166 4.644085 6.349325 5.632964 22 H 3.865829 4.398478 3.280399 3.628021 2.113020 23 H 3.307807 3.627286 2.112326 4.401176 3.286008 11 12 13 14 15 11 H 0.000000 12 H 2.502874 0.000000 13 H 4.307553 2.470345 0.000000 14 H 4.975239 4.307483 2.502785 0.000000 15 C 3.196777 3.027066 3.846221 4.642363 0.000000 16 C 2.916658 3.472091 3.925298 3.905533 1.493864 17 C 3.905402 3.924148 3.471800 2.916949 2.305481 18 C 4.640544 3.843232 3.027017 3.199039 2.274561 19 O 4.289636 3.338609 3.340995 4.292434 1.409765 20 O 3.296222 3.216117 4.620250 5.746110 1.217970 21 O 5.743901 4.615958 3.214419 3.298781 3.406097 22 H 2.607765 3.947468 4.735113 4.535269 2.262953 23 H 4.536291 4.734193 3.946077 2.606747 3.379151 16 17 18 19 20 16 C 0.000000 17 C 1.355700 0.000000 18 C 2.305486 1.493866 0.000000 19 O 2.354112 2.354106 1.409761 0.000000 20 O 2.505054 3.507974 3.406092 2.242179 0.000000 21 O 3.507984 2.505054 1.217969 2.242183 4.448345 22 H 1.089982 2.222988 3.379164 3.378266 2.921296 23 H 2.223020 1.089984 2.262914 3.378224 4.566219 21 22 23 21 O 0.000000 22 H 4.566245 0.000000 23 H 2.921247 2.768816 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2237080 0.8204788 0.6321945 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.3911929389 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000281 0.000000 0.000060 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.732675218331E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.99D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=9.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.86D-07 Max=7.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.35D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.81D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=3.50D-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 0.000223734 -0.000200128 -0.000192840 2 6 0.006379113 -0.000917979 0.004640185 3 6 0.002260299 -0.000009462 0.001075914 4 6 0.002262774 0.000004027 0.001084846 5 6 0.006380758 0.000917499 0.004636141 6 6 0.000223674 0.000201993 -0.000191900 7 1 0.000287992 -0.000001750 -0.000420445 8 1 -0.000294312 -0.000050640 0.000180881 9 1 0.000288608 -0.000000851 -0.000422426 10 1 -0.000295659 0.000051707 0.000179112 11 1 0.000980709 -0.000105943 0.000700904 12 1 -0.000151580 0.000020900 -0.000133904 13 1 -0.000151577 -0.000020764 -0.000133525 14 1 0.000980994 0.000105688 0.000699935 15 6 -0.002839643 0.000067566 -0.001785941 16 6 -0.005870619 0.000161388 -0.005679082 17 6 -0.005869565 -0.000156182 -0.005673884 18 6 -0.002842500 -0.000066840 -0.001784841 19 8 -0.000675661 -0.000000824 0.001832214 20 8 -0.000333969 -0.000170813 0.000907533 21 8 -0.000342774 0.000170688 0.000900609 22 1 -0.000300738 -0.000008466 -0.000210461 23 1 -0.000300058 0.000009185 -0.000209027 ------------------------------------------------------------------- Cartesian Forces: Max 0.006380758 RMS 0.002101257 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 = 0.000000361 at pt 68 Maximum DWI gradient std dev = 0.004373797 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.84639 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929975 -0.721144 1.411478 2 6 0 1.546588 -1.399748 0.423089 3 6 0 2.509264 -0.762656 -0.509614 4 6 0 2.509461 0.759928 -0.511861 5 6 0 1.548390 1.399956 0.420495 6 6 0 0.931109 0.723951 1.410248 7 1 0 3.535629 1.118660 -0.212182 8 1 0 2.343876 1.136696 -1.557085 9 1 0 3.534835 -1.120784 -0.207144 10 1 0 2.345303 -1.142441 -1.553995 11 1 0 1.435651 -2.491221 0.322485 12 1 0 0.329885 -1.232242 2.180425 13 1 0 0.332144 1.237298 2.178576 14 1 0 1.439087 2.491438 0.318175 15 6 0 -1.433611 -1.137135 -0.280535 16 6 0 -0.341896 -0.677503 -1.191305 17 6 0 -0.341965 0.677312 -1.191518 18 6 0 -1.433485 1.137125 -0.280603 19 8 0 -2.084185 0.000049 0.240156 20 8 0 -1.865858 -2.224419 0.057443 21 8 0 -1.865344 2.224486 0.057615 22 1 0 0.255448 -1.384958 -1.766314 23 1 0 0.255107 1.384696 -1.766897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348194 0.000000 3 C 2.487262 1.484105 0.000000 4 C 2.896132 2.542726 1.522585 0.000000 5 C 2.421476 2.799705 2.542690 1.484109 0.000000 6 C 1.445096 2.421445 2.895936 2.487367 1.348195 7 H 3.579188 3.271427 2.163618 1.127616 2.104406 8 H 3.776645 3.315163 2.175336 1.123328 2.147772 9 H 3.092724 2.104315 1.127625 2.163635 3.270171 10 H 3.312805 2.147793 1.123322 2.175316 3.316243 11 H 2.138875 1.101699 2.198402 3.524084 3.894043 12 H 1.101185 2.143981 3.493782 3.995959 3.392723 13 H 2.186627 3.392731 3.995752 3.493858 2.143960 14 H 3.431499 3.894084 3.524151 2.198360 1.101703 15 C 2.936408 3.073376 3.967238 4.381801 3.977512 16 C 2.897247 2.587330 2.932758 3.264673 3.238351 17 C 3.217001 3.238482 3.266192 2.932472 2.587324 18 C 3.449962 3.976398 4.382566 3.967693 3.074443 19 O 3.313197 3.895563 4.716318 4.716411 3.897162 20 O 3.451076 3.529669 4.647580 5.326711 4.992493 21 O 4.280594 4.990984 5.327473 4.648458 3.530597 22 H 3.315719 2.541799 2.654476 3.354812 3.769559 23 H 3.871960 3.770556 3.357545 2.654725 2.541161 6 7 8 9 10 6 C 0.000000 7 H 3.093800 0.000000 8 H 3.312301 1.797043 0.000000 9 H 3.577484 2.239450 2.887376 0.000000 10 H 3.777579 2.886160 2.279140 1.797070 0.000000 11 H 3.431490 4.210347 4.185623 2.562261 2.483516 12 H 2.186626 4.639839 4.861790 3.998076 4.244510 13 H 1.101187 3.999015 4.244096 4.637827 4.862927 14 H 2.138849 2.561501 2.484063 4.209069 4.187042 15 C 3.451708 5.457713 4.590131 4.969015 3.987722 16 C 3.217561 4.384072 3.261669 4.024191 2.751137 17 C 2.896909 4.023634 2.749258 4.385398 3.265625 18 C 2.936153 4.969620 3.987213 5.457815 4.593168 19 O 3.314385 5.747888 4.912207 5.747150 4.913719 20 O 4.283222 6.358061 5.623669 5.518650 4.636948 21 O 3.449836 5.519615 4.637681 6.357897 5.626992 22 H 3.872281 4.409424 3.280861 3.640766 2.114566 23 H 3.314787 3.640019 2.113879 4.412128 3.286438 11 12 13 14 15 11 H 0.000000 12 H 2.501936 0.000000 13 H 4.308672 2.469541 0.000000 14 H 4.982662 4.308607 2.501856 0.000000 15 C 3.229527 3.029073 3.847473 4.666625 0.000000 16 C 2.956485 3.482468 3.934068 3.936066 1.494191 17 C 3.935953 3.932909 3.482175 2.956750 2.305168 18 C 4.664820 3.844480 3.029033 3.231775 2.274260 19 O 4.313056 3.333304 3.335701 4.315849 1.409806 20 O 3.322859 3.211347 4.616698 5.764542 1.217888 21 O 5.762345 4.612409 3.209668 3.325420 3.406059 22 H 2.641927 3.950393 4.737538 4.557690 2.263156 23 H 4.558721 4.736592 3.948977 2.640873 3.379449 16 17 18 19 20 16 C 0.000000 17 C 1.354815 0.000000 18 C 2.305172 1.494192 0.000000 19 O 2.354513 2.354508 1.409802 0.000000 20 O 2.504951 3.507448 3.406053 2.242612 0.000000 21 O 3.507455 2.504948 1.217887 2.242617 4.448905 22 H 1.089930 2.222667 3.379457 3.379060 2.920739 23 H 2.222698 1.089931 2.263118 3.379023 4.566445 21 22 23 21 O 0.000000 22 H 4.566460 0.000000 23 H 2.920685 2.769654 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2207835 0.8158628 0.6299397 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.8959385410 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000289 0.000000 0.000057 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.745895079627E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.97D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=4.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=9.31D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.69D-07 Max=6.99D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.30D-07 Max=1.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=1.75D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.15D-09 Max=3.42D-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 0.000370936 -0.000151677 -0.000148449 2 6 0.005731742 -0.000714040 0.004094121 3 6 0.002221083 -0.000010451 0.001043579 4 6 0.002223592 0.000005373 0.001051365 5 6 0.005733390 0.000713498 0.004090893 6 6 0.000370642 0.000153208 -0.000147746 7 1 0.000261238 0.000000694 -0.000356306 8 1 -0.000238305 -0.000044699 0.000176038 9 1 0.000261691 -0.000002991 -0.000358041 10 1 -0.000239518 0.000045641 0.000174526 11 1 0.000878929 -0.000072527 0.000628299 12 1 -0.000107783 0.000015025 -0.000111627 13 1 -0.000107866 -0.000014934 -0.000111380 14 1 0.000879161 0.000072318 0.000627466 15 6 -0.002611336 0.000043645 -0.001597963 16 6 -0.005364155 0.000122147 -0.005050550 17 6 -0.005362870 -0.000117307 -0.005045662 18 6 -0.002613735 -0.000042816 -0.001596884 19 8 -0.000715148 -0.000000638 0.001479443 20 8 -0.000471078 -0.000110330 0.000819976 21 8 -0.000480009 0.000110250 0.000813687 22 1 -0.000310629 -0.000001862 -0.000238056 23 1 -0.000309970 0.000002475 -0.000236728 ------------------------------------------------------------------- Cartesian Forces: Max 0.005733390 RMS 0.001894872 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 = 0.000000368 at pt 68 Maximum DWI gradient std dev = 0.004600840 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.10519 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931041 -0.721480 1.411239 2 6 0 1.560089 -1.401269 0.432590 3 6 0 2.514639 -0.762615 -0.507045 4 6 0 2.514842 0.759875 -0.509273 5 6 0 1.561895 1.401475 0.429989 6 6 0 0.932175 0.724292 1.410010 7 1 0 3.544107 1.119047 -0.221475 8 1 0 2.337387 1.135758 -1.553071 9 1 0 3.543329 -1.121236 -0.216480 10 1 0 2.338781 -1.141482 -1.550026 11 1 0 1.459971 -2.494500 0.339720 12 1 0 0.327090 -1.231917 2.177620 13 1 0 0.329346 1.236976 2.175778 14 1 0 1.463415 2.494710 0.335384 15 6 0 -1.439779 -1.137017 -0.284278 16 6 0 -0.354603 -0.677118 -1.203169 17 6 0 -0.354669 0.676938 -1.203369 18 6 0 -1.439659 1.137009 -0.284344 19 8 0 -2.085596 0.000048 0.242640 20 8 0 -1.866871 -2.224626 0.058902 21 8 0 -1.866374 2.224693 0.059063 22 1 0 0.246592 -1.385123 -1.773412 23 1 0 0.246272 1.384880 -1.773960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347429 0.000000 3 C 2.487827 1.483899 0.000000 4 C 2.896758 2.543463 1.522492 0.000000 5 C 2.422347 2.802746 2.543431 1.483904 0.000000 6 C 1.445773 2.422320 2.896582 2.487921 1.347430 7 H 3.589068 3.273549 2.163795 1.127483 2.105548 8 H 3.770182 3.314143 2.174720 1.123517 2.145814 9 H 3.103759 2.105458 1.127493 2.163814 3.272319 10 H 3.305635 2.145838 1.123511 2.174701 3.315214 11 H 2.138111 1.101727 2.197444 3.524841 3.898353 12 H 1.101201 2.143384 3.494716 3.996610 3.393187 13 H 2.186804 3.393194 3.996424 3.494784 2.143366 14 H 3.432894 3.898390 3.524900 2.197406 1.101730 15 C 2.944187 3.095632 3.978344 4.391794 3.995519 16 C 2.913756 2.620333 2.953717 3.283315 3.265076 17 C 3.231841 3.265211 3.284830 2.953429 2.620311 18 C 3.456762 3.994413 4.392566 3.978806 3.096698 19 O 3.314563 3.910344 4.722906 4.723002 3.911942 20 O 3.452039 3.544237 4.653536 5.331930 5.004273 21 O 4.281804 5.002776 5.332706 4.654433 3.545180 22 H 3.324288 2.567485 2.671187 3.368089 3.788156 23 H 3.879581 3.789143 3.370801 2.671418 2.566813 6 7 8 9 10 6 C 0.000000 7 H 3.104797 0.000000 8 H 3.305114 1.797109 0.000000 9 H 3.587418 2.240289 2.887004 0.000000 10 H 3.771136 2.885802 2.277242 1.797134 0.000000 11 H 3.432887 4.209072 4.187038 2.556481 2.484775 12 H 2.186803 4.651010 4.854404 4.011005 4.236795 13 H 1.101203 4.011909 4.236365 4.649059 4.855565 14 H 2.138088 2.555741 2.485325 4.207809 4.188427 15 C 3.458504 5.471096 4.587191 4.983594 3.984929 16 C 3.232406 4.403393 3.264316 4.045326 2.755043 17 C 2.913411 4.044753 2.753175 4.404744 3.268256 18 C 2.943937 4.984195 3.984438 5.471238 4.590216 19 O 3.315754 5.758569 4.906852 5.757853 4.908346 20 O 4.284421 6.366902 5.618400 5.528433 4.631346 21 O 3.450817 5.529417 4.632101 6.366792 5.621711 22 H 3.879927 4.421876 3.282501 3.655427 2.118140 23 H 3.323327 3.654667 2.117455 4.424584 3.288046 11 12 13 14 15 11 H 0.000000 12 H 2.501082 0.000000 13 H 4.309680 2.468895 0.000000 14 H 4.989213 4.309619 2.501011 0.000000 15 C 3.262006 3.031795 3.849354 4.690625 0.000000 16 C 2.996007 3.493171 3.943199 3.966463 1.494481 17 C 3.966366 3.942032 3.492872 2.996245 2.304913 18 C 4.688834 3.846359 3.031760 3.264239 2.274026 19 O 4.336270 3.329106 3.331510 4.339058 1.409837 20 O 3.349562 3.207476 4.613808 5.782679 1.217815 21 O 5.780495 4.609525 3.205815 3.352127 3.406018 22 H 2.677374 3.954821 4.741134 4.580478 2.263388 23 H 4.581517 4.740163 3.953378 2.676283 3.379628 16 17 18 19 20 16 C 0.000000 17 C 1.354057 0.000000 18 C 2.304917 1.494482 0.000000 19 O 2.354836 2.354832 1.409832 0.000000 20 O 2.504906 3.507015 3.406012 2.242939 0.000000 21 O 3.507020 2.504902 1.217814 2.242945 4.449319 22 H 1.089900 2.222287 3.379632 3.379684 2.920422 23 H 2.222317 1.089902 2.263351 3.379651 4.566540 21 22 23 21 O 0.000000 22 H 4.566548 0.000000 23 H 2.920365 2.770003 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2179615 0.8110830 0.6275953 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.3912658639 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000294 0.000000 0.000053 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.757837816267E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.92D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.34D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.53D-07 Max=6.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.26D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.70D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.90D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000518865 -0.000117132 -0.000094071 2 6 0.005166091 -0.000560464 0.003627471 3 6 0.002163580 -0.000012079 0.001012157 4 6 0.002166063 0.000007401 0.001018875 5 6 0.005167629 0.000559844 0.003624742 6 6 0.000518434 0.000118322 -0.000093647 7 1 0.000238186 0.000001926 -0.000300595 8 1 -0.000190464 -0.000039374 0.000169948 9 1 0.000238515 -0.000003947 -0.000302121 10 1 -0.000191563 0.000040207 0.000168665 11 1 0.000783781 -0.000047224 0.000560190 12 1 -0.000071364 0.000011441 -0.000092051 13 1 -0.000071498 -0.000011379 -0.000091910 14 1 0.000783964 0.000047052 0.000559471 15 6 -0.002401102 0.000026643 -0.001427092 16 6 -0.004923344 0.000093056 -0.004518718 17 6 -0.004921846 -0.000088587 -0.004514056 18 6 -0.002403097 -0.000025748 -0.001425970 19 8 -0.000760653 -0.000000484 0.001173770 20 8 -0.000585278 -0.000060296 0.000731140 21 8 -0.000594199 0.000060294 0.000725447 22 1 -0.000315673 0.000002223 -0.000256438 23 1 -0.000315028 -0.000001695 -0.000255202 ------------------------------------------------------------------- Cartesian Forces: Max 0.005167629 RMS 0.001717727 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 = 0.000000345 at pt 68 Maximum DWI gradient std dev = 0.004790870 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.36400 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932606 -0.721757 1.411144 2 6 0 1.573520 -1.402584 0.441872 3 6 0 2.520388 -0.762580 -0.504300 4 6 0 2.520598 0.759829 -0.506512 5 6 0 1.575331 1.402789 0.439264 6 6 0 0.933738 0.724571 1.409916 7 1 0 3.552658 1.119472 -0.230079 8 1 0 2.331653 1.134868 -1.548792 9 1 0 3.551894 -1.121723 -0.225126 10 1 0 2.333014 -1.140571 -1.545791 11 1 0 1.483841 -2.497363 0.356614 12 1 0 0.325123 -1.231641 2.175116 13 1 0 0.327374 1.236703 2.173277 14 1 0 1.487293 2.497566 0.352254 15 6 0 -1.446033 -1.136927 -0.287966 16 6 0 -0.367469 -0.676786 -1.214909 17 6 0 -0.367531 0.676617 -1.215097 18 6 0 -1.445918 1.136921 -0.288028 19 8 0 -2.087239 0.000047 0.244800 20 8 0 -1.868193 -2.224761 0.060327 21 8 0 -1.867714 2.224828 0.060477 22 1 0 0.236652 -1.385095 -1.781652 23 1 0 0.236355 1.384870 -1.782162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346768 0.000000 3 C 2.488302 1.483714 0.000000 4 C 2.897278 2.544095 1.522411 0.000000 5 C 2.423085 2.805375 2.544066 1.483718 0.000000 6 C 1.446329 2.423061 2.897120 2.488386 1.346769 7 H 3.598390 3.275556 2.164000 1.127344 2.106683 8 H 3.763723 3.313031 2.174142 1.123701 2.143869 9 H 3.114165 2.106593 1.127354 2.164021 3.274351 10 H 3.298487 2.143895 1.123694 2.174123 3.314093 11 H 2.137445 1.101750 2.196606 3.525500 3.902101 12 H 1.101214 2.142861 3.495494 3.997148 3.393586 13 H 2.186942 3.393594 3.996982 3.495555 2.142844 14 H 3.434089 3.902133 3.525553 2.196572 1.101752 15 C 2.952501 3.117843 3.989916 4.402228 4.013435 16 C 2.930592 2.653139 2.975238 3.302518 3.291716 17 C 3.246990 3.291855 3.304028 2.974947 2.653102 18 C 3.463993 4.012338 4.403006 3.990387 3.118908 19 O 3.316749 3.925223 4.730009 4.730106 3.926821 20 O 3.453723 3.559065 4.660088 5.337656 5.016032 21 O 4.283510 5.014547 5.338448 4.661007 3.560026 22 H 3.334413 2.594529 2.689721 3.382764 3.807469 23 H 3.888425 3.808444 3.385451 2.689931 2.593822 6 7 8 9 10 6 C 0.000000 7 H 3.115169 0.000000 8 H 3.297949 1.797246 0.000000 9 H 3.596792 2.241200 2.886742 0.000000 10 H 3.764696 2.885554 2.275442 1.797270 0.000000 11 H 3.434082 4.207815 4.188373 2.551011 2.486187 12 H 2.186941 4.661511 4.847064 4.023096 4.229075 13 H 1.101215 4.023968 4.228629 4.659618 4.848246 14 H 2.137424 2.550292 2.486738 4.206566 4.189733 15 C 3.465731 5.484669 4.584937 4.998346 3.982881 16 C 3.247560 4.423102 3.267848 4.066823 2.759926 17 C 2.930238 4.066235 2.758069 4.424473 3.271770 18 C 2.952255 4.998942 3.982408 5.484848 4.587949 19 O 3.317941 5.769494 4.902184 5.768798 4.903659 20 O 4.286114 6.376038 5.613830 5.538549 4.626579 21 O 3.452519 5.539555 4.627359 6.375981 5.617129 22 H 3.888795 4.435778 3.285341 3.671916 2.123713 23 H 3.333422 3.671139 2.123026 4.438487 3.290852 11 12 13 14 15 11 H 0.000000 12 H 2.500326 0.000000 13 H 4.310560 2.468346 0.000000 14 H 4.994932 4.310505 2.500262 0.000000 15 C 3.294000 3.035249 3.851857 4.714215 0.000000 16 C 3.035051 3.504257 3.952726 3.996580 1.494742 17 C 3.996499 3.951552 3.503950 3.035262 2.304708 18 C 4.712439 3.848864 3.035217 3.296216 2.273848 19 O 4.359148 3.326059 3.328467 4.361929 1.409856 20 O 3.376127 3.204568 4.611595 5.800421 1.217749 21 O 5.798251 4.607322 3.202925 3.378697 3.405969 22 H 2.713817 3.960731 4.745894 4.603554 2.263651 23 H 4.604598 4.744899 3.959259 2.712687 3.379721 16 17 18 19 20 16 C 0.000000 17 C 1.353403 0.000000 18 C 2.304711 1.494742 0.000000 19 O 2.355093 2.355089 1.409852 0.000000 20 O 2.504920 3.506664 3.405962 2.243164 0.000000 21 O 3.506666 2.504914 1.217747 2.243171 4.449589 22 H 1.089891 2.221864 3.379722 3.380177 2.920325 23 H 2.221893 1.089892 2.263616 3.380148 4.566545 21 22 23 21 O 0.000000 22 H 4.566546 0.000000 23 H 2.920266 2.769965 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2152263 0.8061468 0.6251632 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8770669379 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000296 0.000000 0.000049 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.768682272526E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.32D-06 Max=4.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.37D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.65D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.90D-09 Max=3.23D-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 0.000660215 -0.000091812 -0.000029279 2 6 0.004673032 -0.000443145 0.003229697 3 6 0.002093821 -0.000013528 0.000980293 4 6 0.002096210 0.000009251 0.000986050 5 6 0.004674385 0.000442457 0.003227270 6 6 0.000659705 0.000092696 -0.000029131 7 1 0.000218314 0.000002595 -0.000253230 8 1 -0.000150439 -0.000034805 0.000163000 9 1 0.000218549 -0.000004369 -0.000254572 10 1 -0.000151436 0.000035540 0.000161917 11 1 0.000697648 -0.000028670 0.000498355 12 1 -0.000040484 0.000009196 -0.000074064 13 1 -0.000040645 -0.000009153 -0.000074004 14 1 0.000697783 0.000028530 0.000497724 15 6 -0.002214562 0.000015045 -0.001280446 16 6 -0.004540554 0.000071123 -0.004069915 17 6 -0.004538884 -0.000067009 -0.004065438 18 6 -0.002216198 -0.000014121 -0.001279267 19 8 -0.000803116 -0.000000366 0.000917674 20 8 -0.000675047 -0.000020801 0.000643543 21 8 -0.000683825 0.000020885 0.000638415 22 1 -0.000317552 0.000004554 -0.000267871 23 1 -0.000316918 -0.000004094 -0.000266720 ------------------------------------------------------------------- Cartesian Forces: Max 0.004674385 RMS 0.001566530 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 = 0.000000308 at pt 68 Maximum DWI gradient std dev = 0.004908791 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.62281 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934722 -0.721985 1.411248 2 6 0 1.586852 -1.403724 0.450936 3 6 0 2.526466 -0.762552 -0.501394 4 6 0 2.526683 0.759788 -0.503589 5 6 0 1.588666 1.403926 0.448321 6 6 0 0.935852 0.724802 1.410021 7 1 0 3.561260 1.119919 -0.237997 8 1 0 2.326662 1.134023 -1.544283 9 1 0 3.560508 -1.122231 -0.233085 10 1 0 2.327990 -1.139707 -1.541322 11 1 0 1.507116 -2.499838 0.373066 12 1 0 0.324009 -1.231395 2.172972 13 1 0 0.326254 1.236458 2.171134 14 1 0 1.510575 2.500034 0.368682 15 6 0 -1.452364 -1.136858 -0.291601 16 6 0 -0.380486 -0.676498 -1.226537 17 6 0 -0.380543 0.676341 -1.226712 18 6 0 -1.452253 1.136856 -0.291659 19 8 0 -2.089122 0.000046 0.246646 20 8 0 -1.869813 -2.224831 0.061693 21 8 0 -1.869354 2.224897 0.061832 22 1 0 0.225686 -1.384921 -1.790951 23 1 0 0.225413 1.384714 -1.791423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346195 0.000000 3 C 2.488673 1.483546 0.000000 4 C 2.897688 2.544639 1.522342 0.000000 5 C 2.423710 2.807652 2.544612 1.483550 0.000000 6 C 1.446787 2.423688 2.897547 2.488749 1.346196 7 H 3.607121 3.277452 2.164226 1.127201 2.107799 8 H 3.757317 3.311854 2.173600 1.123879 2.141951 9 H 3.123905 2.107710 1.127211 2.164247 3.276270 10 H 3.291407 2.141981 1.123872 2.173580 3.312906 11 H 2.136872 1.101766 2.195886 3.526075 3.905341 12 H 1.101223 2.142400 3.496121 3.997570 3.393921 13 H 2.187043 3.393928 3.997421 3.496176 2.142385 14 H 3.435106 3.905369 3.526121 2.195856 1.101768 15 C 2.961417 3.139970 4.001900 4.413051 4.031244 16 C 2.947838 2.685739 2.997267 3.322229 3.318264 17 C 3.262525 3.318406 3.323733 2.996971 2.685684 18 C 3.471719 4.030155 4.413835 4.002378 3.141033 19 O 3.319828 3.940189 4.737591 4.737691 3.941786 20 O 3.456192 3.574110 4.667183 5.343845 5.027767 21 O 4.285776 5.026296 5.344652 4.668124 3.575090 22 H 3.346087 2.622820 2.709961 3.398775 3.827496 23 H 3.898513 3.828456 3.401436 2.710146 2.622076 6 7 8 9 10 6 C 0.000000 7 H 3.124876 0.000000 8 H 3.290855 1.797446 0.000000 9 H 3.605572 2.242156 2.886573 0.000000 10 H 3.758306 2.885398 2.273733 1.797468 0.000000 11 H 3.435101 4.206608 4.189610 2.545906 2.487704 12 H 2.187042 4.671322 4.839815 4.034347 4.221413 13 H 1.101224 4.035190 4.220953 4.669484 4.841016 14 H 2.136854 2.545208 2.488255 4.205372 4.190942 15 C 3.473452 5.498394 4.583356 5.013235 3.981569 16 C 3.263100 4.443162 3.272247 4.088651 2.765773 17 C 2.947474 4.088047 2.763926 4.444552 3.276151 18 C 2.961174 5.013829 3.981115 5.498608 4.586353 19 O 3.321021 5.780641 4.898212 5.779963 4.899668 20 O 4.288365 6.385430 5.609943 5.548965 4.622630 21 O 3.455008 5.549994 4.623436 6.385424 5.613231 22 H 3.898909 4.451061 3.289381 3.690121 2.131227 23 H 3.345064 3.689325 2.130533 4.453768 3.294857 11 12 13 14 15 11 H 0.000000 12 H 2.499670 0.000000 13 H 4.311310 2.467855 0.000000 14 H 4.999875 4.311260 2.499614 0.000000 15 C 3.325360 3.039499 3.855019 4.737294 0.000000 16 C 3.073490 3.515805 3.962707 4.026312 1.494978 17 C 4.026246 3.961528 3.515487 3.073673 2.304544 18 C 4.735532 3.852029 3.039467 3.327560 2.273713 19 O 4.381590 3.324212 3.326622 4.384364 1.409866 20 O 3.402387 3.202697 4.610095 5.817698 1.217689 21 O 5.815543 4.605834 3.201071 3.404963 3.405905 22 H 2.751013 3.968114 4.751827 4.626859 2.263944 23 H 4.627906 4.750808 3.966611 2.749842 3.379752 16 17 18 19 20 16 C 0.000000 17 C 1.352839 0.000000 18 C 2.304546 1.494978 0.000000 19 O 2.355295 2.355291 1.409861 0.000000 20 O 2.504988 3.506381 3.405899 2.243297 0.000000 21 O 3.506382 2.504981 1.217688 2.243305 4.449728 22 H 1.089896 2.221414 3.379751 3.380573 2.920421 23 H 2.221442 1.089897 2.263911 3.380548 4.566489 21 22 23 21 O 0.000000 22 H 4.566485 0.000000 23 H 2.920362 2.769635 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2125600 0.8010657 0.6226486 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3534396600 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000297 0.000000 0.000044 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.778587879810E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=4.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.23D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.30D-06 Max=4.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.23D-07 Max=6.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.61D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=3.14D-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 0.000790489 -0.000072652 0.000044642 2 6 0.004243550 -0.000351887 0.002890928 3 6 0.002015711 -0.000014444 0.000946973 4 6 0.002017947 0.000010539 0.000951876 5 6 0.004244672 0.000351154 0.002888682 6 6 0.000789931 0.000073290 0.000044542 7 1 0.000201055 0.000002989 -0.000213488 8 1 -0.000117397 -0.000030912 0.000155504 9 1 0.000201223 -0.000004545 -0.000214670 10 1 -0.000118301 0.000031559 0.000154593 11 1 0.000621168 -0.000015428 0.000443316 12 1 -0.000013924 0.000007683 -0.000057051 13 1 -0.000014100 -0.000007652 -0.000057055 14 1 0.000621257 0.000015314 0.000442754 15 6 -0.002052244 0.000007373 -0.001158810 16 6 -0.004208464 0.000054347 -0.003691590 17 6 -0.004206662 -0.000050573 -0.003687293 18 6 -0.002053567 -0.000006450 -0.001157568 19 8 -0.000837034 -0.000000276 0.000708298 20 8 -0.000741455 0.000008816 0.000558341 21 8 -0.000749972 -0.000008654 0.000553744 22 1 -0.000317253 0.000005766 -0.000273870 23 1 -0.000316629 -0.000005358 -0.000272800 ------------------------------------------------------------------- Cartesian Forces: Max 0.004244672 RMS 0.001437742 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 = 0.000000264 at pt 68 Maximum DWI gradient std dev = 0.004939550 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.88161 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937425 -0.722173 1.411610 2 6 0 1.600053 -1.404707 0.459784 3 6 0 2.532821 -0.762529 -0.498344 4 6 0 2.533046 0.759754 -0.500525 5 6 0 1.601870 1.404907 0.457161 6 6 0 0.938554 0.724991 1.410382 7 1 0 3.569885 1.120382 -0.245249 8 1 0 2.322383 1.133220 -1.539580 9 1 0 3.569144 -1.122752 -0.240375 10 1 0 2.323679 -1.138886 -1.536657 11 1 0 1.529695 -2.501954 0.389002 12 1 0 0.323778 -1.231169 2.171258 13 1 0 0.326017 1.236234 2.169419 14 1 0 1.533159 2.502143 0.384594 15 6 0 -1.458765 -1.136805 -0.295194 16 6 0 -0.393640 -0.676248 -1.238062 17 6 0 -0.393692 0.676102 -1.238223 18 6 0 -1.458658 1.136806 -0.295248 19 8 0 -2.091237 0.000046 0.248194 20 8 0 -1.871709 -2.224842 0.062974 21 8 0 -1.871270 2.224909 0.063103 22 1 0 0.213762 -1.384645 -1.801217 23 1 0 0.213515 1.384453 -1.801650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345697 0.000000 3 C 2.488943 1.483394 0.000000 4 C 2.897994 2.545106 1.522285 0.000000 5 C 2.424238 2.809617 2.545082 1.483399 0.000000 6 C 1.447165 2.424218 2.897868 2.489011 1.345698 7 H 3.615250 3.279236 2.164466 1.127055 2.108890 8 H 3.751015 3.310634 2.173091 1.124052 2.140077 9 H 3.132964 2.108801 1.127065 2.164488 3.278077 10 H 3.284452 2.140110 1.124045 2.173071 3.311676 11 H 2.136383 1.101776 2.195278 3.526572 3.908123 12 H 1.101229 2.141993 3.496608 3.997882 3.394193 13 H 2.187110 3.394199 3.997749 3.496657 2.141980 14 H 3.435968 3.908147 3.526612 2.195251 1.101778 15 C 2.970997 3.161982 4.014238 4.424212 4.048929 16 C 2.965570 2.718115 3.019735 3.342388 3.344705 17 C 3.278515 3.344849 3.343884 3.019435 2.718042 18 C 3.479997 4.047849 4.425001 4.014724 3.163042 19 O 3.323843 3.955215 4.745604 4.745706 3.956810 20 O 3.459490 3.589319 4.674754 5.350440 5.039466 21 O 4.288651 5.038010 5.351264 4.675719 3.590318 22 H 3.359288 2.652231 2.731765 3.416039 3.848210 23 H 3.909853 3.849154 3.418672 2.731922 2.651448 6 7 8 9 10 6 C 0.000000 7 H 3.133903 0.000000 8 H 3.283886 1.797698 0.000000 9 H 3.613746 2.243140 2.886479 0.000000 10 H 3.752019 2.885317 2.272108 1.797718 0.000000 11 H 3.435963 4.205469 4.190737 2.541194 2.489283 12 H 2.187109 4.680439 4.832709 4.044765 4.213876 13 H 1.101230 4.045581 4.213403 4.678653 4.833926 14 H 2.136367 2.540515 2.489834 4.204247 4.192042 15 C 3.481725 5.512232 4.582422 5.028228 3.980969 16 C 3.279096 4.463529 3.277479 4.110767 2.772547 17 C 2.965194 4.110148 2.770710 4.464935 3.281363 18 C 2.970756 5.028818 3.980534 5.512478 4.585406 19 O 3.325035 5.791972 4.894922 5.791312 4.896360 20 O 4.291224 6.395035 5.606708 5.559632 4.619459 21 O 3.458326 5.560685 4.620292 6.395079 5.609985 22 H 3.910275 4.467634 3.294599 3.709906 2.140593 23 H 3.358231 3.709088 2.139889 4.470336 3.300038 11 12 13 14 15 11 H 0.000000 12 H 2.499113 0.000000 13 H 4.311934 2.467404 0.000000 14 H 5.004101 4.311889 2.499064 0.000000 15 C 3.355987 3.044626 3.858895 4.759797 0.000000 16 C 3.111231 3.527902 3.973213 4.055582 1.495193 17 C 4.055530 3.972028 3.527570 3.111385 2.304413 18 C 4.758049 3.855910 3.044591 3.358169 2.273611 19 O 4.403519 3.323607 3.326016 4.406285 1.409866 20 O 3.428212 3.201939 4.609355 5.834463 1.217634 21 O 5.832324 4.605109 3.200330 3.430794 3.405827 22 H 2.788748 3.976961 4.758945 4.650344 2.264261 23 H 4.651392 4.757902 3.975426 2.787536 3.379744 16 17 18 19 20 16 C 0.000000 17 C 1.352351 0.000000 18 C 2.304415 1.495194 0.000000 19 O 2.355455 2.355451 1.409862 0.000000 20 O 2.505100 3.506156 3.405821 2.243351 0.000000 21 O 3.506156 2.505092 1.217633 2.243359 4.449751 22 H 1.089912 2.220955 3.379741 3.380899 2.920673 23 H 2.220981 1.089912 2.264230 3.380876 4.566398 21 22 23 21 O 0.000000 22 H 4.566391 0.000000 23 H 2.920615 2.769098 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2099427 0.7958545 0.6200596 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.8207228066 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000296 0.000000 0.000040 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.787692399651E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=4.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.28D-06 Max=4.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.09D-07 Max=5.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.15D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.58D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.04D-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 0.000907457 -0.000057680 0.000125319 2 6 0.003868941 -0.000279759 0.002602050 3 6 0.001931932 -0.000014761 0.000911874 4 6 0.001933971 0.000011195 0.000916028 5 6 0.003869808 0.000279005 0.002599910 6 6 0.000906869 0.000058135 0.000125021 7 1 0.000185897 0.000003225 -0.000180383 8 1 -0.000090356 -0.000027559 0.000147713 9 1 0.000186019 -0.000004590 -0.000181422 10 1 -0.000091169 0.000028123 0.000146948 11 1 0.000553970 -0.000006229 0.000394849 12 1 0.000009121 0.000006556 -0.000040755 13 1 0.000008940 -0.000006531 -0.000040807 14 1 0.000554021 0.000006139 0.000394343 15 6 -0.001911878 0.000002443 -0.001059636 16 6 -0.003920054 0.000041355 -0.003372385 17 6 -0.003918177 -0.000037902 -0.003368289 18 6 -0.001912931 -0.000001542 -0.001058359 19 8 -0.000859781 -0.000000211 0.000540106 20 8 -0.000787170 0.000029750 0.000476066 21 8 -0.000795323 -0.000029530 0.000471980 22 1 -0.000315359 0.000006330 -0.000275580 23 1 -0.000314748 -0.000005963 -0.000274591 ------------------------------------------------------------------- Cartesian Forces: Max 0.003920054 RMS 0.001327879 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 = 0.000000220 at pt 68 Maximum DWI gradient std dev = 0.004881779 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 = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 4.14042 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940737 -0.722327 1.412283 2 6 0 1.613092 -1.405552 0.468419 3 6 0 2.539398 -0.762512 -0.495175 4 6 0 2.539630 0.759726 -0.497341 5 6 0 1.614912 1.405749 0.465789 6 6 0 0.941864 0.725148 1.411054 7 1 0 3.578501 1.120853 -0.251867 8 1 0 2.318774 1.132457 -1.534724 9 1 0 3.577771 -1.123278 -0.247029 10 1 0 2.320039 -1.138105 -1.531835 11 1 0 1.551507 -2.503744 0.404374 12 1 0 0.324454 -1.230958 2.170044 13 1 0 0.326685 1.236024 2.168203 14 1 0 1.554975 2.503927 0.399943 15 6 0 -1.465232 -1.136764 -0.298763 16 6 0 -0.406917 -0.676030 -1.249495 17 6 0 -0.406962 0.675896 -1.249642 18 6 0 -1.465129 1.136769 -0.298812 19 8 0 -2.093566 0.000045 0.249472 20 8 0 -1.873854 -2.224806 0.064146 21 8 0 -1.873435 2.224873 0.064264 22 1 0 0.200955 -1.384301 -1.812347 23 1 0 0.200733 1.384125 -1.812740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345264 0.000000 3 C 2.489121 1.483258 0.000000 4 C 2.898207 2.545504 1.522240 0.000000 5 C 2.424680 2.811302 2.545482 1.483263 0.000000 6 C 1.447476 2.424662 2.898095 2.489181 1.345265 7 H 3.622776 3.280909 2.164717 1.126909 2.109947 8 H 3.744871 3.309390 2.172613 1.124219 2.138261 9 H 3.141341 2.109859 1.126919 2.164739 3.279771 10 H 3.277678 2.138298 1.124212 2.172593 3.310423 11 H 2.135970 1.101781 2.194768 3.526998 3.910490 12 H 1.101232 2.141635 3.496971 3.998096 3.394406 13 H 2.187148 3.394412 3.997978 3.497014 2.141623 14 H 3.436690 3.910511 3.527032 2.194745 1.101782 15 C 2.981295 3.183849 4.026872 4.435653 4.066472 16 C 2.983853 2.750248 3.042573 3.362926 3.371023 17 C 3.295021 3.371168 3.364413 3.042266 2.750156 18 C 3.488879 4.065401 4.436447 4.027364 3.184904 19 O 3.328806 3.970259 4.753983 4.754088 3.971852 20 O 3.463645 3.604637 4.682727 5.357382 5.051112 21 O 4.292168 5.049673 5.358221 4.683716 3.605655 22 H 3.373978 2.682625 2.754974 3.434457 3.869568 23 H 3.922438 3.870496 3.437060 2.755102 2.681802 6 7 8 9 10 6 C 0.000000 7 H 3.142251 0.000000 8 H 3.277101 1.797990 0.000000 9 H 3.621314 2.244136 2.886446 0.000000 10 H 3.745887 2.885297 2.270565 1.798009 0.000000 11 H 3.436686 4.204410 4.191749 2.536880 2.490887 12 H 2.187146 4.688869 4.825801 4.054369 4.206529 13 H 1.101233 4.055158 4.206045 4.687132 4.827031 14 H 2.135956 2.536219 2.491437 4.203200 4.193029 15 C 3.490601 5.526144 4.582103 5.043285 3.981048 16 C 3.295607 4.484151 3.283500 4.133123 2.780201 17 C 2.983464 4.132487 2.778373 4.485571 3.287365 18 C 2.981054 5.043873 3.980630 5.526421 4.585073 19 O 3.329997 5.803438 4.892286 5.802795 4.893705 20 O 4.294724 6.404801 5.604082 5.570494 4.617013 21 O 3.462503 5.571571 4.617873 6.404893 5.607350 22 H 3.922886 4.485389 3.300956 3.731118 2.151701 23 H 3.372888 3.730275 2.150983 4.488084 3.306359 11 12 13 14 15 11 H 0.000000 12 H 2.498647 0.000000 13 H 4.312441 2.466984 0.000000 14 H 5.007675 4.312401 2.498603 0.000000 15 C 3.385815 3.050714 3.863548 4.781681 0.000000 16 C 3.148213 3.540635 3.984317 4.084336 1.495392 17 C 4.084297 3.983129 3.540288 3.148337 2.304310 18 C 4.779947 3.860569 3.050674 3.387980 2.273533 19 O 4.424875 3.324273 3.326678 4.427631 1.409859 20 O 3.453499 3.202359 4.609422 5.850688 1.217584 21 O 5.848566 4.605192 3.200766 3.456088 3.405734 22 H 2.826835 3.987256 4.767252 4.673962 2.264595 23 H 4.675009 4.766187 3.985687 2.825579 3.379711 16 17 18 19 20 16 C 0.000000 17 C 1.351927 0.000000 18 C 2.304312 1.495392 0.000000 19 O 2.355582 2.355579 1.409855 0.000000 20 O 2.505247 3.505979 3.405728 2.243342 0.000000 21 O 3.505978 2.505239 1.217583 2.243350 4.449680 22 H 1.089935 2.220499 3.379707 3.381174 2.921045 23 H 2.220523 1.089936 2.264566 3.381154 4.566289 21 22 23 21 O 0.000000 22 H 4.566279 0.000000 23 H 2.920989 2.768426 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2073549 0.7905307 0.6174056 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.2794810373 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000294 0.000000 0.000038 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.796112065107E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.26D-06 Max=4.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.97D-07 Max=5.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.12D-07 Max=1.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.54D-08 Max=1.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.94D-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 0.001010447 -0.000045643 0.000209915 2 6 0.003541038 -0.000222143 0.002354805 3 6 0.001844504 -0.000014578 0.000875224 4 6 0.001846310 0.000011319 0.000878722 5 6 0.003541662 0.000221396 0.002352744 6 6 0.001009835 0.000045968 0.000209456 7 1 0.000172412 0.000003343 -0.000152868 8 1 -0.000068334 -0.000024619 0.000139821 9 1 0.000172506 -0.000004539 -0.000153778 10 1 -0.000069060 0.000025107 0.000139180 11 1 0.000495191 -0.000000051 0.000352365 12 1 0.000029221 0.000005641 -0.000025126 13 1 0.000029042 -0.000005618 -0.000025211 14 1 0.000495207 -0.000000021 0.000351900 15 6 -0.001790105 -0.000000628 -0.000979193 16 6 -0.003668685 0.000031196 -0.003102136 17 6 -0.003666780 -0.000028049 -0.003098263 18 6 -0.001790932 0.000001487 -0.000977893 19 8 -0.000870733 -0.000000164 0.000406687 20 8 -0.000815607 0.000043503 0.000397098 21 8 -0.000823315 -0.000043244 0.000393494 22 1 -0.000312210 0.000006560 -0.000273924 23 1 -0.000311616 -0.000006225 -0.000273019 ------------------------------------------------------------------- Cartesian Forces: Max 0.003668685 RMS 0.001233730 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 = 0.000000179 at pt 68 Maximum DWI gradient std dev = 0.004744568 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.39922 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.944666 -0.722454 1.413317 2 6 0 1.625944 -1.406270 0.476846 3 6 0 2.546142 -0.762499 -0.491910 4 6 0 2.546380 0.759702 -0.494064 5 6 0 1.627766 1.406464 0.474208 6 6 0 0.945790 0.725276 1.412086 7 1 0 3.587076 1.121325 -0.257891 8 1 0 2.315787 1.131734 -1.529753 9 1 0 3.586355 -1.123802 -0.253087 10 1 0 2.317022 -1.137366 -1.526895 11 1 0 1.572508 -2.505241 0.419152 12 1 0 0.326053 -1.230760 2.169397 13 1 0 0.328276 1.235828 2.167551 14 1 0 1.575979 2.505419 0.414699 15 6 0 -1.471759 -1.136732 -0.302322 16 6 0 -0.420302 -0.675841 -1.260843 17 6 0 -0.420339 0.675718 -1.260976 18 6 0 -1.471659 1.136741 -0.302367 19 8 0 -2.096083 0.000045 0.250510 20 8 0 -1.876217 -2.224735 0.065187 21 8 0 -1.875819 2.224802 0.065295 22 1 0 0.187345 -1.383921 -1.824232 23 1 0 0.187150 1.383759 -1.824586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344887 0.000000 3 C 2.489220 1.483136 0.000000 4 C 2.898340 2.545840 1.522202 0.000000 5 C 2.425045 2.812736 2.545820 1.483140 0.000000 6 C 1.447731 2.425030 2.898241 2.489273 1.344888 7 H 3.629709 3.282471 2.164972 1.126764 2.110965 8 H 3.738937 3.308140 2.172165 1.124381 2.136518 9 H 3.149048 2.110877 1.126774 2.164995 3.281353 10 H 3.271141 2.136558 1.124374 2.172145 3.309164 11 H 2.135622 1.101781 2.194344 3.527356 3.912484 12 H 1.101232 2.141319 3.497229 3.998226 3.394565 13 H 2.187161 3.394570 3.998121 3.497267 2.141308 14 H 3.437289 3.912501 3.527384 2.194324 1.101782 15 C 2.992349 3.205545 4.039742 4.447321 4.083859 16 C 3.002740 2.782124 3.065706 3.383775 3.397202 17 C 3.312094 3.397348 3.385253 3.065392 2.782012 18 C 3.498400 4.082796 4.448119 4.040240 3.206595 19 O 3.334708 3.985277 4.762658 4.762765 3.986867 20 O 3.468672 3.620011 4.691028 5.364605 5.062687 21 O 4.296349 5.061265 5.365462 4.692040 3.621048 22 H 3.390103 2.713859 2.779419 3.453912 3.891515 23 H 3.936239 3.892426 3.456485 2.779515 2.712995 6 7 8 9 10 6 C 0.000000 7 H 3.149932 0.000000 8 H 3.270553 1.798310 0.000000 9 H 3.628287 2.245132 2.886462 0.000000 10 H 3.739963 2.885324 2.269102 1.798327 0.000000 11 H 3.437286 4.203434 4.192646 2.532955 2.492485 12 H 2.187160 4.696626 4.819142 4.063180 4.199435 13 H 1.101233 4.063946 4.198939 4.694935 4.820383 14 H 2.135610 2.532313 2.493034 4.202236 4.193902 15 C 3.500116 5.540091 4.582360 5.058370 3.981763 16 C 3.312686 4.504975 3.290261 4.155664 2.788679 17 C 3.002337 4.155012 2.786858 4.506408 3.294106 18 C 2.992108 5.058954 3.981362 5.540396 4.585317 19 O 3.335897 5.814984 4.890260 5.814356 4.891663 20 O 4.298886 6.414676 5.602018 5.581491 4.615230 21 O 3.467550 5.582592 4.616117 6.414815 5.605279 22 H 3.936713 4.504204 3.308399 3.753589 2.164422 23 H 3.388979 3.752720 2.163686 4.506891 3.313766 11 12 13 14 15 11 H 0.000000 12 H 2.498261 0.000000 13 H 4.312843 2.466590 0.000000 14 H 5.010663 4.312808 2.498222 0.000000 15 C 3.414806 3.057837 3.869036 4.802924 0.000000 16 C 3.184396 3.554086 3.996090 4.112540 1.495575 17 C 4.112514 3.994899 3.553723 3.184490 2.304229 18 C 4.801205 3.866063 3.057790 3.416951 2.273472 19 O 4.445611 3.326222 3.328622 4.448358 1.409846 20 O 3.478172 3.204010 4.610338 5.866359 1.217538 21 O 5.864254 4.606125 3.202434 3.480766 3.405630 22 H 2.865101 3.998971 4.776744 4.697667 2.264937 23 H 4.698712 4.775657 3.997369 2.863802 3.379665 16 17 18 19 20 16 C 0.000000 17 C 1.351559 0.000000 18 C 2.304231 1.495576 0.000000 19 O 2.355685 2.355682 1.409842 0.000000 20 O 2.505418 3.505840 3.405624 2.243285 0.000000 21 O 3.505838 2.505409 1.217537 2.243293 4.449536 22 H 1.089963 2.220057 3.379660 3.381414 2.921500 23 H 2.220079 1.089964 2.264910 3.381396 4.566174 21 22 23 21 O 0.000000 22 H 4.566162 0.000000 23 H 2.921446 2.767680 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2047785 0.7851131 0.6146971 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.7304627808 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000292 0.000000 0.000036 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.803943249057E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.23D-06 Max=4.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.86D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.10D-07 Max=9.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.51D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=2.85D-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 0.001099706 -0.000035763 0.000295602 2 6 0.003252519 -0.000175895 0.002141950 3 6 0.001755057 -0.000014022 0.000837512 4 6 0.001756610 0.000011047 0.000840437 5 6 0.003252916 0.000175173 0.002139953 6 6 0.001099081 0.000036007 0.000295026 7 1 0.000160274 0.000003363 -0.000129962 8 1 -0.000050442 -0.000022005 0.000131977 9 1 0.000160352 -0.000004411 -0.000130752 10 1 -0.000051081 0.000022423 0.000131440 11 1 0.000443771 0.000003904 0.000315112 12 1 0.000046790 0.000004852 -0.000010217 13 1 0.000046615 -0.000004828 -0.000010327 14 1 0.000443759 -0.000003960 0.000314682 15 6 -0.001683506 -0.000002429 -0.000913694 16 6 -0.003448212 0.000023194 -0.002871852 17 6 -0.003446331 -0.000020336 -0.002868238 18 6 -0.001684141 0.000003228 -0.000912404 19 8 -0.000870507 -0.000000131 0.000301780 20 8 -0.000830303 0.000051614 0.000321812 21 8 -0.000837507 -0.000051332 0.000318664 22 1 -0.000307995 0.000006640 -0.000269660 23 1 -0.000307425 -0.000006333 -0.000268840 ------------------------------------------------------------------- Cartesian Forces: Max 0.003448212 RMS 0.001152475 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 = 0.000000142 at pt 68 Maximum DWI gradient std dev = 0.004544256 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.65803 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.949209 -0.722557 1.414754 2 6 0 1.638585 -1.406875 0.485071 3 6 0 2.552998 -0.762489 -0.488573 4 6 0 2.553243 0.759681 -0.490717 5 6 0 1.640408 1.407067 0.482425 6 6 0 0.950331 0.725380 1.413520 7 1 0 3.595579 1.121791 -0.263362 8 1 0 2.313371 1.131051 -1.524703 9 1 0 3.594867 -1.124317 -0.258589 10 1 0 2.314578 -1.136669 -1.521875 11 1 0 1.592672 -2.506478 0.433317 12 1 0 0.328582 -1.230576 2.169370 13 1 0 0.330796 1.235646 2.167519 14 1 0 1.596144 2.506650 0.428841 15 6 0 -1.478340 -1.136705 -0.305887 16 6 0 -0.433781 -0.675675 -1.272116 17 6 0 -0.433811 0.675563 -1.272234 18 6 0 -1.478243 1.136718 -0.305926 19 8 0 -2.098757 0.000045 0.251337 20 8 0 -1.878770 -2.224637 0.066077 21 8 0 -1.878393 2.224704 0.066176 22 1 0 0.173018 -1.383526 -1.836763 23 1 0 0.172850 1.383377 -1.837078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344559 0.000000 3 C 2.489255 1.483027 0.000000 4 C 2.898409 2.546120 1.522172 0.000000 5 C 2.425344 2.813944 2.546102 1.483031 0.000000 6 C 1.447938 2.425330 2.898320 2.489302 1.344560 7 H 3.636065 3.283920 2.165227 1.126623 2.111936 8 H 3.733257 3.306902 2.171747 1.124536 2.134860 9 H 3.156104 2.111850 1.126633 2.165251 3.282821 10 H 3.264890 2.134903 1.124529 2.171725 3.307917 11 H 2.135331 1.101777 2.193993 3.527653 3.914145 12 H 1.101230 2.141040 3.497399 3.998287 3.394677 13 H 2.187156 3.394681 3.998194 3.497432 2.141031 14 H 3.437780 3.914160 3.527676 2.193975 1.101778 15 C 3.004184 3.227047 4.052790 4.459160 4.101074 16 C 3.022272 2.813727 3.089065 3.404870 3.423228 17 C 3.329773 3.423375 3.406340 3.088743 2.813594 18 C 3.508585 4.100020 4.459961 4.053293 3.228091 19 O 3.341524 4.000222 4.771556 4.771665 4.001808 20 O 3.474571 3.635393 4.699584 5.372049 5.074174 21 O 4.301203 5.072768 5.372923 4.700619 3.636448 22 H 3.407596 2.745787 2.804925 3.474283 3.913985 23 H 3.951215 3.914878 3.476825 2.804987 2.744883 6 7 8 9 10 6 C 0.000000 7 H 3.156963 0.000000 8 H 3.264292 1.798646 0.000000 9 H 3.634680 2.246113 2.886514 0.000000 10 H 3.734292 2.885388 2.267722 1.798661 0.000000 11 H 3.437777 4.202540 4.193432 2.529405 2.494053 12 H 2.187154 4.703731 4.812780 4.071228 4.192647 13 H 1.101231 4.071972 4.192141 4.702083 4.814031 14 H 2.135320 2.528779 2.494599 4.201354 4.194665 15 C 3.510294 5.554033 4.583155 5.073443 3.983071 16 C 3.330369 4.525949 3.297711 4.178339 2.797923 17 C 3.021855 4.177671 2.796108 4.527393 3.301537 18 C 3.003941 5.074023 3.982686 5.554364 4.586100 19 O 3.342710 5.826551 4.888800 5.825939 4.890186 20 O 4.303721 6.424610 5.600471 5.592568 4.614047 21 O 3.473469 5.593692 4.614960 6.424795 5.603726 22 H 3.951714 4.523951 3.316864 3.777151 2.178617 23 H 3.406439 3.776253 2.177860 4.526627 3.322196 11 12 13 14 15 11 H 0.000000 12 H 2.497945 0.000000 13 H 4.313152 2.466223 0.000000 14 H 5.013132 4.313121 2.497911 0.000000 15 C 3.442937 3.066052 3.875405 4.823517 0.000000 16 C 3.219759 3.568324 4.008592 4.140174 1.495745 17 C 4.140160 4.007399 3.567943 3.219822 2.304167 18 C 4.821813 3.872439 3.065998 3.445062 2.273423 19 O 4.465693 3.329452 3.331845 4.468430 1.409828 20 O 3.502172 3.206931 4.612136 5.881471 1.217496 21 O 5.879385 4.607941 3.205370 3.504772 3.405517 22 H 2.903394 4.012069 4.787403 4.721411 2.265279 23 H 4.722453 4.786296 4.010433 2.902051 3.379614 16 17 18 19 20 16 C 0.000000 17 C 1.351238 0.000000 18 C 2.304168 1.495745 0.000000 19 O 2.355770 2.355767 1.409825 0.000000 20 O 2.505601 3.505730 3.405512 2.243195 0.000000 21 O 3.505728 2.505593 1.217495 2.243202 4.449341 22 H 1.089993 2.219636 3.379609 3.381626 2.922003 23 H 2.219657 1.089994 2.265254 3.381610 4.566061 21 22 23 21 O 0.000000 22 H 4.566048 0.000000 23 H 2.921952 2.766904 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2021978 0.7796205 0.6119444 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.1745513483 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000290 0.000000 0.000037 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.811264925990E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.71D-04 Max=4.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=3.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.76D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.07D-07 Max=9.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.48D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.65D-09 Max=2.77D-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 0.001175959 -0.000027552 0.000379846 2 6 0.002997008 -0.000138748 0.001957306 3 6 0.001664974 -0.000013232 0.000799286 4 6 0.001666267 0.000010519 0.000801709 5 6 0.002997213 0.000138068 0.001955379 6 6 0.001175331 0.000027750 0.000379189 7 1 0.000149234 0.000003293 -0.000110806 8 1 -0.000035907 -0.000019649 0.000124277 9 1 0.000149306 -0.000004210 -0.000111485 10 1 -0.000036461 0.000020003 0.000123827 11 1 0.000398667 0.000006239 0.000282349 12 1 0.000062149 0.000004158 0.000003870 13 1 0.000061983 -0.000004132 0.000003746 14 1 0.000398635 -0.000006281 0.000281951 15 6 -0.001589085 -0.000003373 -0.000859815 16 6 -0.003253127 0.000016866 -0.002673768 17 6 -0.003251315 -0.000014287 -0.002670435 18 6 -0.001589572 0.000004112 -0.000858565 19 8 -0.000860430 -0.000000110 0.000219753 20 8 -0.000834539 0.000055517 0.000250586 21 8 -0.000841191 -0.000055234 0.000247869 22 1 -0.000302819 0.000006667 -0.000263402 23 1 -0.000302281 -0.000006384 -0.000262669 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253127 RMS 0.001081723 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 = 0.000000111 at pt 68 Maximum DWI gradient std dev = 0.004301384 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.91683 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954356 -0.722641 1.416623 2 6 0 1.650998 -1.407380 0.493099 3 6 0 2.559919 -0.762482 -0.485189 4 6 0 2.560169 0.759663 -0.487323 5 6 0 1.652822 1.407569 0.490445 6 6 0 0.955475 0.725465 1.415386 7 1 0 3.603982 1.122246 -0.268322 8 1 0 2.311476 1.130410 -1.519609 9 1 0 3.603278 -1.124817 -0.263577 10 1 0 2.312658 -1.136015 -1.516806 11 1 0 1.611987 -2.507488 0.446860 12 1 0 0.332037 -1.230405 2.170008 13 1 0 0.334243 1.235476 2.168151 14 1 0 1.615459 2.507655 0.442362 15 6 0 -1.484969 -1.136683 -0.309468 16 6 0 -0.447340 -0.675530 -1.283318 17 6 0 -0.447363 0.675429 -1.283423 18 6 0 -1.484873 1.136699 -0.309502 19 8 0 -2.101556 0.000044 0.251985 20 8 0 -1.881488 -2.224522 0.066801 21 8 0 -1.881130 2.224590 0.066892 22 1 0 0.158062 -1.383135 -1.849830 23 1 0 0.157920 1.382998 -1.850108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344274 0.000000 3 C 2.489238 1.482929 0.000000 4 C 2.898425 2.546349 1.522147 0.000000 5 C 2.425583 2.814950 2.546332 1.482933 0.000000 6 C 1.448107 2.425570 2.898346 2.489279 1.344275 7 H 3.641863 3.285258 2.165479 1.126487 2.112856 8 H 3.727872 3.305692 2.171356 1.124685 2.133297 9 H 3.162531 2.112771 1.126497 2.165503 3.284175 10 H 3.258967 2.133343 1.124677 2.171334 3.306699 11 H 2.135087 1.101770 2.193704 3.527892 3.915512 12 H 1.101224 2.140795 3.497497 3.998293 3.394747 13 H 2.187135 3.394751 3.998210 3.497526 2.140786 14 H 3.438176 3.915525 3.527911 2.193688 1.101770 15 C 3.016808 3.248335 4.065959 4.471118 4.118107 16 C 3.042475 2.845046 3.112584 3.426149 3.449089 17 C 3.348084 3.449238 3.427610 3.112253 2.844892 18 C 3.519445 4.117062 4.471924 4.066466 3.249372 19 O 3.349217 4.015051 4.780609 4.780719 4.016632 20 O 3.481333 3.650740 4.708328 5.379658 5.085558 21 O 4.306731 5.084170 5.380550 4.709385 3.651813 22 H 3.426376 2.778266 2.831320 3.495443 3.936905 23 H 3.967311 3.937780 3.497955 2.831348 2.777323 6 7 8 9 10 6 C 0.000000 7 H 3.163368 0.000000 8 H 3.258361 1.798988 0.000000 9 H 3.640511 2.247068 2.886592 0.000000 10 H 3.728914 2.885476 2.266427 1.799002 0.000000 11 H 3.438173 4.201726 4.194113 2.526211 2.495568 12 H 2.187134 4.710206 4.806756 4.078542 4.186212 13 H 1.101225 4.079267 4.185698 4.708596 4.808015 14 H 2.135078 2.525600 2.496112 4.200551 4.195326 15 C 3.521148 5.567933 4.584446 5.088468 3.984926 16 C 3.348684 4.547024 3.305801 4.201100 2.807873 17 C 3.042044 4.200413 2.806062 4.548479 3.309609 18 C 3.016564 5.089043 3.984554 5.568290 4.587380 19 O 3.350399 5.838083 4.887854 5.837486 4.889226 20 O 4.309230 6.434558 5.599394 5.603673 4.613406 21 O 3.480251 5.604818 4.614343 6.434786 5.602645 22 H 3.967833 4.544498 3.326281 3.801636 2.194141 23 H 3.425186 3.800708 2.193362 4.547165 3.331578 11 12 13 14 15 11 H 0.000000 12 H 2.497690 0.000000 13 H 4.313381 2.465883 0.000000 14 H 5.015146 4.313354 2.497659 0.000000 15 C 3.470198 3.075402 3.882689 4.843460 0.000000 16 C 3.254292 3.583404 4.021873 4.167227 1.495901 17 C 4.167225 4.020678 3.583006 3.254324 2.304118 18 C 4.841769 3.879732 3.075339 3.472302 2.273382 19 O 4.485097 3.333946 3.336331 4.487823 1.409808 20 O 3.525462 3.211144 4.614838 5.896031 1.217457 21 O 5.893964 4.610661 3.209597 3.528065 3.405400 22 H 2.941573 4.026499 4.799202 4.745145 2.265613 23 H 4.746183 4.798076 4.024831 2.940186 3.379563 16 17 18 19 20 16 C 0.000000 17 C 1.350958 0.000000 18 C 2.304120 1.495901 0.000000 19 O 2.355841 2.355838 1.409805 0.000000 20 O 2.505789 3.505643 3.405395 2.243083 0.000000 21 O 3.505641 2.505782 1.217456 2.243089 4.449112 22 H 1.090024 2.219243 3.379558 3.381816 2.922528 23 H 2.219263 1.090025 2.265591 3.381802 4.565953 21 22 23 21 O 0.000000 22 H 4.565940 0.000000 23 H 2.922481 2.766133 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1996002 0.7740714 0.6091573 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.6127140804 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000287 0.000000 0.000038 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.818141394936E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.92D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.97D-05 Max=2.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.19D-06 Max=3.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.66D-07 Max=5.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.05D-07 Max=9.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.46D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.72D-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 0.001240110 -0.000020699 0.000460537 2 6 0.002769195 -0.000108975 0.001795787 3 6 0.001575425 -0.000012310 0.000761022 4 6 0.001576455 0.000009843 0.000763001 5 6 0.002769245 0.000108350 0.001793942 6 6 0.001239497 0.000020875 0.000459836 7 1 0.000139114 0.000003146 -0.000094693 8 1 -0.000024095 -0.000017505 0.000116789 9 1 0.000139187 -0.000003944 -0.000095267 10 1 -0.000024565 0.000017800 0.000116411 11 1 0.000358943 0.000007408 0.000253407 12 1 0.000075554 0.000003546 0.000017029 13 1 0.000075398 -0.000003516 0.000016897 14 1 0.000358897 -0.000007439 0.000253039 15 6 -0.001504422 -0.000003747 -0.000814824 16 6 -0.003078651 0.000011859 -0.002501305 17 6 -0.003076945 -0.000009545 -0.002498281 18 6 -0.001504791 0.000004417 -0.000813639 19 8 -0.000842183 -0.000000097 0.000155778 20 8 -0.000831135 0.000056425 0.000183757 21 8 -0.000837215 -0.000056155 0.000181439 22 1 -0.000296759 0.000006678 -0.000255656 23 1 -0.000296257 -0.000006417 -0.000255008 ------------------------------------------------------------------- Cartesian Forces: Max 0.003078651 RMS 0.001019499 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 = 0.000000086 at pt 69 Maximum DWI gradient std dev = 0.004037672 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.17564 # 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 0.960092 -0.722708 1.418946 2 6 0 1.663168 -1.407796 0.500935 3 6 0 2.566861 -0.762476 -0.481776 4 6 0 2.567115 0.759647 -0.483901 5 6 0 1.664992 1.407982 0.498272 6 6 0 0.961208 0.725533 1.417706 7 1 0 3.612260 1.122684 -0.272810 8 1 0 2.310056 1.129811 -1.514499 9 1 0 3.611564 -1.125297 -0.268090 10 1 0 2.311215 -1.135406 -1.511719 11 1 0 1.630454 -2.508301 0.459778 12 1 0 0.336407 -1.230247 2.171342 13 1 0 0.338605 1.235320 2.169478 14 1 0 1.633925 2.508464 0.455260 15 6 0 -1.491636 -1.136663 -0.313076 16 6 0 -0.460965 -0.675402 -1.294456 17 6 0 -0.460981 0.675311 -1.294548 18 6 0 -1.491543 1.136683 -0.313105 19 8 0 -2.104449 0.000044 0.252477 20 8 0 -1.884346 -2.224398 0.067348 21 8 0 -1.884008 2.224466 0.067431 22 1 0 0.142564 -1.382758 -1.863330 23 1 0 0.142447 1.382633 -1.863573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344025 0.000000 3 C 2.489183 1.482842 0.000000 4 C 2.898401 2.546533 1.522125 0.000000 5 C 2.425771 2.815780 2.546518 1.482845 0.000000 6 C 1.448242 2.425759 2.898331 2.489219 1.344026 7 H 3.647122 3.286483 2.165723 1.126358 2.113720 8 H 3.722812 3.304525 2.170995 1.124825 2.131838 9 H 3.168355 2.113635 1.126368 2.165747 3.285416 10 H 3.253406 2.131886 1.124818 2.170972 3.305524 11 H 2.134884 1.101761 2.193465 3.528080 3.916625 12 H 1.101217 2.140578 3.497537 3.998256 3.394782 13 H 2.187103 3.394785 3.998183 3.497563 2.140571 14 H 3.438490 3.916635 3.528095 2.193451 1.101760 15 C 3.030220 3.269391 4.079201 4.483150 4.134949 16 C 3.063363 2.876069 3.136202 3.447555 3.474774 17 C 3.367039 3.474925 3.449008 3.135861 2.875895 18 C 3.530984 4.133913 4.483960 4.079710 3.270420 19 O 3.357742 4.029725 4.789750 4.789861 4.031301 20 O 3.488942 3.666019 4.717202 5.387384 5.096830 21 O 4.312927 5.095460 5.388292 4.718280 3.667107 22 H 3.446353 2.811159 2.858436 3.517267 3.960200 23 H 3.984462 3.961059 3.519750 2.858430 2.810178 6 7 8 9 10 6 C 0.000000 7 H 3.169171 0.000000 8 H 3.252792 1.799327 0.000000 9 H 3.645801 2.247986 2.886688 0.000000 10 H 3.723861 2.885582 2.265219 1.799339 0.000000 11 H 3.438488 4.200987 4.194698 2.523349 2.497014 12 H 2.187102 4.716076 4.801102 4.085156 4.180168 13 H 1.101217 4.085862 4.179646 4.714500 4.802369 14 H 2.134876 2.522752 2.497556 4.199822 4.195893 15 C 3.532680 5.581758 4.586195 5.103411 3.987283 16 C 3.367643 4.568154 3.314479 4.223899 2.818473 17 C 3.062918 4.223195 2.816663 4.569620 3.318272 18 C 3.029973 5.103980 3.986922 5.582139 4.589121 19 O 3.358921 5.849530 4.887375 5.848948 4.888735 20 O 4.315407 6.444481 5.598747 5.614764 4.613252 21 O 3.487879 5.615928 4.614211 6.444750 5.601996 22 H 3.985005 4.565718 3.336571 3.826883 2.210851 23 H 3.445134 3.825925 2.210045 4.568375 3.341837 11 12 13 14 15 11 H 0.000000 12 H 2.497485 0.000000 13 H 4.313543 2.465568 0.000000 14 H 5.016769 4.313519 2.497458 0.000000 15 C 3.496590 3.085909 3.890908 4.862759 0.000000 16 C 3.287992 3.599363 4.035965 4.193695 1.496045 17 C 4.193703 4.034770 3.598947 3.287994 2.304081 18 C 4.861083 3.887960 3.085836 3.498673 2.273347 19 O 4.503807 3.339676 3.342052 4.506521 1.409785 20 O 3.548017 3.216656 4.618454 5.910050 1.217420 21 O 5.908001 4.614296 3.215124 3.550623 3.405280 22 H 2.979513 4.042204 4.812100 4.768818 2.265935 23 H 4.769853 4.810956 4.040505 2.978085 3.379515 16 17 18 19 20 16 C 0.000000 17 C 1.350713 0.000000 18 C 2.304082 1.496046 0.000000 19 O 2.355901 2.355899 1.409782 0.000000 20 O 2.505975 3.505573 3.405276 2.242958 0.000000 21 O 3.505571 2.505968 1.217419 2.242965 4.448865 22 H 1.090054 2.218880 3.379510 3.381989 2.923053 23 H 2.218898 1.090055 2.265914 3.381976 4.565853 21 22 23 21 O 0.000000 22 H 4.565841 0.000000 23 H 2.923009 2.765391 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1969769 0.7684828 0.6063444 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.0459586714 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000285 0.000000 0.000041 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.824624922250E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.97D-05 Max=2.68D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.16D-06 Max=3.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.57D-07 Max=4.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.04D-07 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.44D-08 Max=1.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-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 0.001293097 -0.000014997 0.000536011 2 6 0.002564781 -0.000085197 0.001653329 3 6 0.001487372 -0.000011332 0.000723086 4 6 0.001488147 0.000009101 0.000724674 5 6 0.002564718 0.000084633 0.001651581 6 6 0.001292513 0.000015172 0.000535296 7 1 0.000129785 0.000002933 -0.000081065 8 1 -0.000014498 -0.000015544 0.000109558 9 1 0.000129865 -0.000003625 -0.000081540 10 1 -0.000014885 0.000015786 0.000109238 11 1 0.000323806 0.000007756 0.000227726 12 1 0.000087203 0.000003013 0.000029159 13 1 0.000087060 -0.000002979 0.000029025 14 1 0.000323751 -0.000007779 0.000227387 15 6 -0.001427617 -0.000003743 -0.000776545 16 6 -0.002920773 0.000007906 -0.002349055 17 6 -0.002919207 -0.000005842 -0.002346354 18 6 -0.001427902 0.000004339 -0.000775447 19 8 -0.000817581 -0.000000088 0.000105847 20 8 -0.000822406 0.000055299 0.000121574 21 8 -0.000827905 -0.000055052 0.000119620 22 1 -0.000289891 0.000006678 -0.000246834 23 1 -0.000289433 -0.000006438 -0.000246272 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920773 RMS 0.000964210 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.003773123 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.43445 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966396 -0.722761 1.421735 2 6 0 1.675087 -1.408135 0.508585 3 6 0 2.573787 -0.762472 -0.478352 4 6 0 2.574044 0.759632 -0.480471 5 6 0 1.676910 1.408318 0.505913 6 6 0 0.967510 0.725587 1.420492 7 1 0 3.620392 1.123101 -0.276864 8 1 0 2.309065 1.129257 -1.509399 9 1 0 3.619706 -1.125751 -0.272166 10 1 0 2.310206 -1.134842 -1.506640 11 1 0 1.648082 -2.508947 0.472076 12 1 0 0.341673 -1.230101 2.173389 13 1 0 0.343863 1.235177 2.171518 14 1 0 1.651552 2.509106 0.467537 15 6 0 -1.498335 -1.136645 -0.316717 16 6 0 -0.474641 -0.675290 -1.305529 17 6 0 -0.474650 0.675208 -1.305609 18 6 0 -1.498243 1.136669 -0.316740 19 8 0 -2.107410 0.000044 0.252839 20 8 0 -1.887327 -2.224270 0.067708 21 8 0 -1.887008 2.224339 0.067785 22 1 0 0.126609 -1.382404 -1.877164 23 1 0 0.126515 1.382290 -1.877376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343809 0.000000 3 C 2.489099 1.482764 0.000000 4 C 2.898346 2.546678 1.522106 0.000000 5 C 2.425914 2.816455 2.546664 1.482767 0.000000 6 C 1.448349 2.425904 2.898285 2.489131 1.343810 7 H 3.651868 3.287597 2.165955 1.126237 2.114524 8 H 3.718101 3.303414 2.170661 1.124957 2.130488 9 H 3.173602 2.114440 1.126246 2.165980 3.286544 10 H 3.248233 2.130539 1.124949 2.170638 3.304406 11 H 2.134715 1.101749 2.193267 3.528224 3.917518 12 H 1.101206 2.140388 3.497533 3.998186 3.394788 13 H 2.187063 3.394790 3.998121 3.497556 2.140381 14 H 3.438735 3.917527 3.528235 2.193255 1.101748 15 C 3.044407 3.290203 4.092470 4.495215 4.151595 16 C 3.084933 2.906785 3.159864 3.469035 3.500274 17 C 3.386640 3.500426 3.470482 3.159512 2.906591 18 C 3.543194 4.150567 4.496030 4.092980 3.291223 19 O 3.367053 4.044212 4.798924 4.799034 4.045783 20 O 3.497378 3.681201 4.726159 5.395184 5.107985 21 O 4.319779 5.106632 5.396109 4.727255 3.682303 22 H 3.467435 2.844335 2.886118 3.539635 3.983796 23 H 4.002595 3.984639 3.542091 2.886078 2.843320 6 7 8 9 10 6 C 0.000000 7 H 3.174401 0.000000 8 H 3.247611 1.799655 0.000000 9 H 3.650573 2.248857 2.886795 0.000000 10 H 3.719157 2.885696 2.264101 1.799667 0.000000 11 H 3.438733 4.200320 4.195196 2.520799 2.498377 12 H 2.187062 4.721366 4.795844 4.091103 4.174543 13 H 1.101207 4.091794 4.174013 4.719822 4.797118 14 H 2.134708 2.520214 2.498916 4.199164 4.196374 15 C 3.544883 5.595481 4.588366 5.118246 3.990101 16 C 3.387247 4.589298 3.323698 4.246697 2.829665 17 C 3.084475 4.245973 2.827854 4.590774 3.327479 18 C 3.044158 5.118809 3.989747 5.595885 4.591286 19 O 3.368227 5.860849 4.887315 5.860281 4.888666 20 O 4.322242 6.454347 5.598493 5.625804 4.613535 21 O 3.496333 5.626986 4.614515 6.454655 5.601742 22 H 4.003158 4.587487 3.347657 3.852742 2.228603 23 H 3.466188 3.851752 2.227770 4.590136 3.352894 11 12 13 14 15 11 H 0.000000 12 H 2.497322 0.000000 13 H 4.313648 2.465280 0.000000 14 H 5.018057 4.313628 2.497298 0.000000 15 C 3.522123 3.097579 3.900070 4.881429 0.000000 16 C 3.320863 3.616221 4.050887 4.219578 1.496178 17 C 4.219597 4.049692 3.615789 3.320837 2.304051 18 C 4.879765 3.897131 3.097497 3.524185 2.273314 19 O 4.521816 3.346607 3.348973 4.524520 1.409761 20 O 3.569828 3.223461 4.622986 5.923544 1.217385 21 O 5.921513 4.618846 3.221943 3.572436 3.405161 22 H 3.017103 4.059117 4.826050 4.792382 2.266238 23 H 4.793413 4.824891 4.057391 3.015637 3.379471 16 17 18 19 20 16 C 0.000000 17 C 1.350498 0.000000 18 C 2.304053 1.496178 0.000000 19 O 2.355954 2.355952 1.409759 0.000000 20 O 2.506153 3.505515 3.405158 2.242829 0.000000 21 O 3.505513 2.506147 1.217384 2.242835 4.448609 22 H 1.090082 2.218549 3.379467 3.382146 2.923561 23 H 2.218565 1.090083 2.266220 3.382135 4.565763 21 22 23 21 O 0.000000 22 H 4.565751 0.000000 23 H 2.923521 2.764694 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1943220 0.7628703 0.6035133 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.4752980523 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000282 0.000000 0.000045 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.830758111051E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.69D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.97D-05 Max=2.66D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=3.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.48D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.02D-07 Max=8.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.42D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.62D-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 0.001335806 -0.000010298 0.000605011 2 6 0.002380377 -0.000066289 0.001526771 3 6 0.001401589 -0.000010349 0.000685751 4 6 0.001402117 0.000008343 0.000686991 5 6 0.002380238 0.000065790 0.001525136 6 6 0.001335271 0.000010483 0.000604311 7 1 0.000121152 0.000002669 -0.000069495 8 1 -0.000006722 -0.000013749 0.000102616 9 1 0.000121243 -0.000003266 -0.000069875 10 1 -0.000007029 0.000013941 0.000102344 11 1 0.000292611 0.000007546 0.000204854 12 1 0.000097261 0.000002555 0.000040181 13 1 0.000097134 -0.000002518 0.000040051 14 1 0.000292555 -0.000007563 0.000204546 15 6 -0.001357230 -0.000003501 -0.000743262 16 6 -0.002776237 0.000004810 -0.002212691 17 6 -0.002774830 -0.000002983 -0.002210314 18 6 -0.001357451 0.000004029 -0.000742269 19 8 -0.000788388 -0.000000083 0.000066697 20 8 -0.000810161 0.000052863 0.000064174 21 8 -0.000815089 -0.000052650 0.000062547 22 1 -0.000282314 0.000006661 -0.000237278 23 1 -0.000281903 -0.000006444 -0.000236796 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776237 RMS 0.000914582 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 = 0.000000051 at pt 69 Maximum DWI gradient std dev = 0.003524414 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.69326 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973244 -0.722803 1.424993 2 6 0 1.686749 -1.408408 0.516052 3 6 0 2.580666 -0.762468 -0.474934 4 6 0 2.580925 0.759619 -0.477047 5 6 0 1.688572 1.408589 0.513373 6 6 0 0.974355 0.725629 1.423746 7 1 0 3.628365 1.123491 -0.280522 8 1 0 2.308461 1.128746 -1.504331 9 1 0 3.627687 -1.126176 -0.275841 10 1 0 2.309586 -1.134325 -1.501591 11 1 0 1.664889 -2.509453 0.483761 12 1 0 0.347809 -1.229968 2.176154 13 1 0 0.349991 1.235046 2.174275 14 1 0 1.668357 2.509608 0.479203 15 6 0 -1.505058 -1.136628 -0.320396 16 6 0 -0.488353 -0.675191 -1.316536 17 6 0 -0.488355 0.675118 -1.316604 18 6 0 -1.504967 1.136655 -0.320414 19 8 0 -2.110412 0.000044 0.253087 20 8 0 -1.890417 -2.224143 0.067879 21 8 0 -1.890115 2.224212 0.067950 22 1 0 0.110276 -1.382078 -1.891245 23 1 0 0.110204 1.381973 -1.891426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343620 0.000000 3 C 2.488995 1.482694 0.000000 4 C 2.898270 2.546790 1.522088 0.000000 5 C 2.426020 2.816999 2.546777 1.482697 0.000000 6 C 1.448433 2.426011 2.898215 2.489023 1.343621 7 H 3.656124 3.288604 2.166174 1.126124 2.115265 8 H 3.713755 3.302367 2.170356 1.125080 2.129250 9 H 3.178303 2.115181 1.126133 2.166199 3.287562 10 H 3.243463 2.129303 1.125072 2.170331 3.303354 11 H 2.134575 1.101735 2.193103 3.528329 3.918226 12 H 1.101194 2.140219 3.497495 3.998092 3.394771 13 H 2.187016 3.394772 3.998035 3.497515 2.140213 14 H 3.438921 3.918233 3.528337 2.193093 1.101735 15 C 3.059349 3.310762 4.105730 4.507278 4.168042 16 C 3.107171 2.937185 3.183518 3.490543 3.525579 17 C 3.406877 3.525732 3.491984 3.183155 2.936972 18 C 3.556059 4.167022 4.508097 4.106240 3.311773 19 O 3.377100 4.058487 4.808082 4.808191 4.060053 20 O 3.506613 3.696268 4.735158 5.403025 5.119020 21 O 4.327273 5.117683 5.403967 4.736270 3.697383 22 H 3.489526 2.877680 2.914221 3.562434 4.007622 23 H 4.021636 4.008450 3.564865 2.914148 2.876632 6 7 8 9 10 6 C 0.000000 7 H 3.179086 0.000000 8 H 3.242835 1.799968 0.000000 9 H 3.654853 2.249672 2.886905 0.000000 10 H 3.714817 2.885813 2.263073 1.799978 0.000000 11 H 3.438919 4.199720 4.195616 2.518537 2.499647 12 H 2.187016 4.726105 4.790998 4.096420 4.169356 13 H 1.101195 4.097097 4.168819 4.724588 4.792278 14 H 2.134568 2.517962 2.500184 4.198571 4.196780 15 C 3.557742 5.609078 4.590921 5.132950 3.993337 16 C 3.407486 4.610417 3.333410 4.269452 2.841393 17 C 3.106701 4.268710 2.839577 4.611903 3.337181 18 C 3.059097 5.133504 3.992988 5.609504 4.593838 19 O 3.378270 5.872004 4.887630 5.871450 4.888975 20 O 4.329718 6.464131 5.598597 5.636768 4.614213 21 O 3.505585 5.637964 4.615209 6.464475 5.601850 22 H 4.022217 4.609692 3.359458 3.879072 2.247260 23 H 3.488254 3.878051 2.246397 4.612333 3.364671 11 12 13 14 15 11 H 0.000000 12 H 2.497194 0.000000 13 H 4.313707 2.465015 0.000000 14 H 5.019064 4.313690 2.497172 0.000000 15 C 3.546813 3.110400 3.910170 4.899486 0.000000 16 C 3.352915 3.633982 4.066644 4.244882 1.496299 17 C 4.244911 4.065450 3.633536 3.352862 2.304028 18 C 4.897835 3.907241 3.110309 3.548855 2.273284 19 O 4.539128 3.354693 3.357049 4.541821 1.409737 20 O 3.590900 3.231542 4.628426 5.936536 1.217352 21 O 5.934521 4.624304 3.230036 3.593508 3.405045 22 H 3.054251 4.077167 4.840998 4.815793 2.266521 23 H 4.816820 4.839824 4.075416 3.052750 3.379433 16 17 18 19 20 16 C 0.000000 17 C 1.350309 0.000000 18 C 2.304029 1.496300 0.000000 19 O 2.356000 2.355998 1.409735 0.000000 20 O 2.506320 3.505465 3.405042 2.242701 0.000000 21 O 3.505464 2.506315 1.217352 2.242706 4.448355 22 H 1.090108 2.218249 3.379429 3.382288 2.924040 23 H 2.218263 1.090109 2.266504 3.382278 4.565680 21 22 23 21 O 0.000000 22 H 4.565669 0.000000 23 H 2.924004 2.764052 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1916331 0.7572475 0.6006702 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.9017222351 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000280 0.000000 0.000050 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.836575904975E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.69D-04 Max=4.36D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.12D-06 Max=3.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.41D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.00D-07 Max=8.72D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.40D-08 Max=1.18D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-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 0.001369065 -0.000006498 0.000666658 2 6 0.002213351 -0.000051316 0.001413676 3 6 0.001318661 -0.000009397 0.000649221 4 6 0.001318949 0.000007606 0.000650151 5 6 0.002213175 0.000050885 0.001412170 6 6 0.001368594 0.000006700 0.000665996 7 1 0.000113141 0.000002370 -0.000059660 8 1 -0.000000468 -0.000012109 0.000095996 9 1 0.000113246 -0.000002881 -0.000059950 10 1 -0.000000695 0.000012256 0.000095763 11 1 0.000264849 0.000006980 0.000184447 12 1 0.000105857 0.000002170 0.000050028 13 1 0.000105748 -0.000002129 0.000049907 14 1 0.000264796 -0.000006993 0.000184169 15 6 -0.001292165 -0.000003097 -0.000713674 16 6 -0.002642481 0.000002391 -0.002088831 17 6 -0.002641241 -0.000000785 -0.002086773 18 6 -0.001292348 0.000003554 -0.000712793 19 8 -0.000756208 -0.000000082 0.000035746 20 8 -0.000795770 0.000049627 0.000011616 21 8 -0.000800147 -0.000049451 0.000010272 22 1 -0.000274136 0.000006620 -0.000227271 23 1 -0.000273773 -0.000006423 -0.000226864 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642481 RMS 0.000869612 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 = 0.000000040 at pt 69 Maximum DWI gradient std dev = 0.003303649 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 = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.95207 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980611 -0.722834 1.428715 2 6 0 1.698155 -1.408626 0.523344 3 6 0 2.587472 -0.762464 -0.471535 4 6 0 2.587733 0.759607 -0.473643 5 6 0 1.699977 1.408805 0.520657 6 6 0 0.981720 0.725662 1.427465 7 1 0 3.636166 1.123853 -0.283820 8 1 0 2.308201 1.128281 -1.499314 9 1 0 3.635499 -1.126569 -0.279152 10 1 0 2.309315 -1.133854 -1.496590 11 1 0 1.680901 -2.509842 0.494849 12 1 0 0.354782 -1.229846 2.179632 13 1 0 0.356958 1.234927 2.177746 14 1 0 1.684367 2.509995 0.490273 15 6 0 -1.511798 -1.136612 -0.324113 16 6 0 -0.502085 -0.675103 -1.327473 17 6 0 -0.502081 0.675039 -1.327530 18 6 0 -1.511708 1.136642 -0.324127 19 8 0 -2.113437 0.000043 0.253238 20 8 0 -1.893604 -2.224020 0.067856 21 8 0 -1.893319 2.224089 0.067922 22 1 0 0.093639 -1.381782 -1.905490 23 1 0 0.093588 1.381686 -1.905646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343456 0.000000 3 C 2.488879 1.482631 0.000000 4 C 2.898178 2.546874 1.522072 0.000000 5 C 2.426096 2.817432 2.546861 1.482634 0.000000 6 C 1.448497 2.426087 2.898130 2.488904 1.343457 7 H 3.659918 3.289506 2.166377 1.126020 2.115942 8 H 3.709781 3.301393 2.170078 1.125193 2.128125 9 H 3.182489 2.115859 1.126029 2.166402 3.288474 10 H 3.239105 2.128180 1.125185 2.170053 3.302377 11 H 2.134458 1.101720 2.192966 3.528402 3.918779 12 H 1.101181 2.140070 3.497433 3.997982 3.394734 13 H 2.186966 3.394735 3.997931 3.497449 2.140065 14 H 3.439059 3.918784 3.528408 2.192957 1.101720 15 C 3.075016 3.331062 4.118949 4.519310 4.184290 16 C 3.130053 2.967260 3.207121 3.512035 3.550680 17 C 3.427727 3.550835 3.513471 3.206746 2.967030 18 C 3.569560 4.183278 4.520134 4.119457 3.332064 19 O 3.387836 4.072535 4.817184 4.817291 4.074095 20 O 3.516619 3.711209 4.744169 5.410881 5.129939 21 O 4.335388 5.128617 5.411839 4.745295 3.712335 22 H 3.512528 2.911087 2.942616 3.585559 4.031611 23 H 4.041507 4.032427 3.587968 2.942511 2.910012 6 7 8 9 10 6 C 0.000000 7 H 3.183259 0.000000 8 H 3.238470 1.800260 0.000000 9 H 3.658667 2.250427 2.887016 0.000000 10 H 3.710850 2.885928 2.262136 1.800269 0.000000 11 H 3.439057 4.199182 4.195966 2.516541 2.500816 12 H 2.186965 4.730325 4.786570 4.101145 4.164616 13 H 1.101181 4.101811 4.164072 4.728831 4.787856 14 H 2.134452 2.515975 2.501351 4.198038 4.197120 15 C 3.571236 5.622532 4.593825 5.147503 3.996951 16 C 3.428338 4.631477 3.343565 4.292132 2.853598 17 C 3.129573 4.291369 2.851775 4.632974 3.347330 18 C 3.074762 5.148048 3.996603 5.622978 4.596742 19 O 3.389001 5.882969 4.888276 5.882428 4.889618 20 O 4.337817 6.473816 5.599028 5.647636 4.615245 21 O 3.515607 5.648845 4.616253 6.474194 5.602286 22 H 4.042103 4.632226 3.371895 3.905749 2.266691 23 H 3.511235 3.904697 2.265796 4.634863 3.377087 11 12 13 14 15 11 H 0.000000 12 H 2.497094 0.000000 13 H 4.313730 2.464774 0.000000 14 H 5.019840 4.313715 2.497074 0.000000 15 C 3.570684 3.124348 3.921192 4.916954 0.000000 16 C 3.384162 3.652635 4.083225 4.269615 1.496409 17 C 4.269654 4.082032 3.652175 3.384084 2.304008 18 C 4.915315 3.918272 3.124251 3.572707 2.273254 19 O 4.555755 3.363886 3.366233 4.558438 1.409713 20 O 3.611247 3.240868 4.634758 5.949051 1.217322 21 O 5.947051 4.630652 3.239375 3.613856 3.404932 22 H 3.090881 4.096279 4.856884 4.839010 2.266780 23 H 4.840034 4.855699 4.094508 3.089350 3.379399 16 17 18 19 20 16 C 0.000000 17 C 1.350142 0.000000 18 C 2.304010 1.496410 0.000000 19 O 2.356040 2.356039 1.409711 0.000000 20 O 2.506474 3.505422 3.404929 2.242577 0.000000 21 O 3.505420 2.506469 1.217321 2.242582 4.448109 22 H 1.090132 2.217980 3.379395 3.382416 2.924482 23 H 2.217993 1.090132 2.266765 3.382407 4.565606 21 22 23 21 O 0.000000 22 H 4.565596 0.000000 23 H 2.924451 2.763468 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1889102 0.7516266 0.5978202 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.3261795512 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000279 0.000000 0.000056 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.842107203267E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.68D-04 Max=4.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.10D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.86D-08 Max=8.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.38D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-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 0.001393618 -0.000003492 0.000720382 2 6 0.002061638 -0.000039508 0.001312180 3 6 0.001239021 -0.000008501 0.000613643 4 6 0.001239077 0.000006913 0.000614292 5 6 0.002061454 0.000039143 0.001310816 6 6 0.001393231 0.000003717 0.000719782 7 1 0.000105690 0.000002050 -0.000051315 8 1 0.000004500 -0.000010619 0.000089725 9 1 0.000105811 -0.000002483 -0.000051521 10 1 0.000004350 0.000010725 0.000089523 11 1 0.000240116 0.000006214 0.000166235 12 1 0.000113110 0.000001854 0.000058673 13 1 0.000113023 -0.000001810 0.000058567 14 1 0.000240073 -0.000006224 0.000165989 15 6 -0.001231596 -0.000002596 -0.000686773 16 6 -0.002517530 0.000000521 -0.001974916 17 6 -0.002516461 0.000000881 -0.001973160 18 6 -0.001231758 0.000002987 -0.000686014 19 8 -0.000722418 -0.000000081 0.000010982 20 8 -0.000780222 0.000045955 -0.000036131 21 8 -0.000784077 -0.000045822 -0.000037230 22 1 -0.000265483 0.000006548 -0.000217034 23 1 -0.000265169 -0.000006373 -0.000216696 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517530 RMS 0.000828503 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 = 0.000000031 at pt 69 Maximum DWI gradient std dev = 0.003117905 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 6.21088 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988468 -0.722857 1.432889 2 6 0 1.709309 -1.408797 0.530468 3 6 0 2.594186 -0.762461 -0.468166 4 6 0 2.594446 0.759595 -0.470271 5 6 0 1.711130 1.408974 0.527773 6 6 0 0.989575 0.725687 1.431636 7 1 0 3.643789 1.124184 -0.286796 8 1 0 2.308244 1.127859 -1.494362 9 1 0 3.643132 -1.126927 -0.282137 10 1 0 2.309352 -1.133428 -1.491652 11 1 0 1.696151 -2.510137 0.505361 12 1 0 0.362556 -1.229734 2.183806 13 1 0 0.364727 1.234818 2.181914 14 1 0 1.699616 2.510287 0.500768 15 6 0 -1.518549 -1.136597 -0.327871 16 6 0 -0.515821 -0.675025 -1.338332 17 6 0 -0.515811 0.674969 -1.338380 18 6 0 -1.518460 1.136629 -0.327880 19 8 0 -2.116469 0.000043 0.253303 20 8 0 -1.896882 -2.223903 0.067640 21 8 0 -1.896612 2.223972 0.067701 22 1 0 0.076767 -1.381517 -1.919831 23 1 0 0.076734 1.381429 -1.919964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343313 0.000000 3 C 2.488757 1.482574 0.000000 4 C 2.898078 2.546934 1.522058 0.000000 5 C 2.426145 2.817773 2.546922 1.482577 0.000000 6 C 1.448545 2.426137 2.898035 2.488778 1.343313 7 H 3.663279 3.290308 2.166562 1.125926 2.116554 8 H 3.706179 3.300497 2.169827 1.125296 2.127111 9 H 3.186194 2.116471 1.125935 2.166588 3.289283 10 H 3.235158 2.127169 1.125287 2.169801 3.301479 11 H 2.134360 1.101705 2.192851 3.528448 3.919204 12 H 1.101166 2.139938 3.497352 3.997861 3.394684 13 H 2.186912 3.394684 3.997816 3.497367 2.139933 14 H 3.439157 3.919208 3.528451 2.192843 1.101704 15 C 3.091373 3.351104 4.132100 4.531286 4.200343 16 C 3.153544 2.997004 3.230632 3.533473 3.575572 17 C 3.449161 3.575728 3.534906 3.230245 2.996758 18 C 3.583669 4.199338 4.532116 4.132605 3.352098 19 O 3.399212 4.086346 4.826200 4.826303 4.087901 20 O 3.527363 3.726020 4.753167 5.418731 5.140746 21 O 4.344103 5.139438 5.419705 4.754305 3.727155 22 H 3.536349 2.944470 2.971189 3.608919 4.055706 23 H 4.062131 4.056510 3.611308 2.971054 2.943370 6 7 8 9 10 6 C 0.000000 7 H 3.186952 0.000000 8 H 3.234516 1.800530 0.000000 9 H 3.662044 2.251116 2.887122 0.000000 10 H 3.707255 2.886038 2.261290 1.800538 0.000000 11 H 3.439156 4.198702 4.196256 2.514788 2.501880 12 H 2.186912 4.734057 4.782559 4.105317 4.160323 13 H 1.101166 4.105974 4.159772 4.732582 4.783853 14 H 2.134355 2.514230 2.502415 4.197562 4.197402 15 C 3.585338 5.635827 4.597043 5.161892 4.000903 16 C 3.449773 4.652445 3.354114 4.314702 2.866225 17 C 3.153054 4.313920 2.864390 4.653954 3.357878 18 C 3.091118 5.162427 4.000552 5.636294 4.599964 19 O 3.400373 5.893724 4.889212 5.893197 4.890554 20 O 4.346516 6.483391 5.599754 5.658398 4.616594 21 O 3.526365 5.659616 4.617610 6.483801 5.603022 22 H 4.062740 4.654996 3.384890 3.932660 2.286771 23 H 3.535039 3.931577 2.285842 4.657631 3.390065 11 12 13 14 15 11 H 0.000000 12 H 2.497015 0.000000 13 H 4.313724 2.464554 0.000000 14 H 5.020427 4.313711 2.496998 0.000000 15 C 3.593770 3.139387 3.933110 4.933861 0.000000 16 C 3.414625 3.672152 4.100610 4.293794 1.496510 17 C 4.293840 4.099417 3.671683 3.414525 2.303992 18 C 4.932233 3.930199 3.139284 3.595776 2.273226 19 O 4.571719 3.374131 3.376469 4.574392 1.409689 20 O 3.630898 3.251399 4.641959 5.961120 1.217292 21 O 5.959134 4.637868 3.249919 3.633507 3.404824 22 H 3.126939 4.116377 4.873648 4.862003 2.267015 23 H 4.863024 4.872453 4.114589 3.125382 3.379369 16 17 18 19 20 16 C 0.000000 17 C 1.349994 0.000000 18 C 2.303994 1.496511 0.000000 19 O 2.356075 2.356074 1.409687 0.000000 20 O 2.506613 3.505382 3.404822 2.242460 0.000000 21 O 3.505381 2.506609 1.217292 2.242464 4.447875 22 H 1.090153 2.217739 3.379366 3.382530 2.924885 23 H 2.217751 1.090154 2.267002 3.382522 4.565539 21 22 23 21 O 0.000000 22 H 4.565530 0.000000 23 H 2.924857 2.762945 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861557 0.7460177 0.5949671 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.7495591927 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000277 0.000000 0.000062 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.847376110524E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.54D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.57D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=3.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.26D-07 Max=4.42D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.72D-08 Max=8.51D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.37D-08 Max=1.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=2.47D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001410155 -0.000001201 0.000765893 2 6 0.001923615 -0.000030219 0.001220845 3 6 0.001162988 -0.000007682 0.000579155 4 6 0.001162823 0.000006283 0.000579556 5 6 0.001923455 0.000029917 0.001219632 6 6 0.001409855 0.000001448 0.000765369 7 1 0.000098752 0.000001721 -0.000044279 8 1 0.000008360 -0.000009274 0.000083826 9 1 0.000098891 -0.000002082 -0.000044401 10 1 0.000008286 0.000009344 0.000083648 11 1 0.000218078 0.000005365 0.000149993 12 1 0.000119100 0.000001601 0.000066093 13 1 0.000119036 -0.000001555 0.000066002 14 1 0.000218045 -0.000005372 0.000149780 15 6 -0.001174889 -0.000002049 -0.000661802 16 6 -0.002399898 -0.000000908 -0.001869034 17 6 -0.002398995 0.000002119 -0.001867562 18 6 -0.001175033 0.000002378 -0.000661147 19 8 -0.000688154 -0.000000083 -0.000009150 20 8 -0.000764203 0.000042101 -0.000079154 21 8 -0.000767576 -0.000042006 -0.000080058 22 1 -0.000256480 0.000006446 -0.000206742 23 1 -0.000256210 -0.000006292 -0.000206462 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399898 RMS 0.000790627 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 = 0.000000025 at pt 69 Maximum DWI gradient std dev = 0.002969041 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 6.46970 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996786 -0.722874 1.437499 2 6 0 1.720219 -1.408930 0.537430 3 6 0 2.600793 -0.762457 -0.464837 4 6 0 2.601051 0.759585 -0.466941 5 6 0 1.722039 1.409106 0.534729 6 6 0 0.997891 0.725705 1.436243 7 1 0 3.651231 1.124484 -0.289489 8 1 0 2.308550 1.127481 -1.489485 9 1 0 3.650585 -1.127250 -0.284834 10 1 0 2.309657 -1.133048 -1.486787 11 1 0 1.710681 -2.510356 0.515324 12 1 0 0.371089 -1.229632 2.188652 13 1 0 0.373257 1.234720 2.186754 14 1 0 1.714144 2.510504 0.510716 15 6 0 -1.525304 -1.136581 -0.331667 16 6 0 -0.529547 -0.674956 -1.349106 17 6 0 -0.529532 0.674906 -1.349146 18 6 0 -1.525216 1.136616 -0.331673 19 8 0 -2.119496 0.000043 0.253291 20 8 0 -1.900246 -2.223794 0.067233 21 8 0 -1.899989 2.223862 0.067291 22 1 0 0.059720 -1.381282 -1.934207 23 1 0 0.059701 1.381200 -1.934320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343187 0.000000 3 C 2.488632 1.482524 0.000000 4 C 2.897972 2.546975 1.522044 0.000000 5 C 2.426175 2.818037 2.546964 1.482526 0.000000 6 C 1.448580 2.426167 2.897935 2.488650 1.343188 7 H 3.666238 3.291016 2.166729 1.125841 2.117104 8 H 3.702941 3.299681 2.169602 1.125389 2.126205 9 H 3.189452 2.117021 1.125850 2.166755 3.289996 10 H 3.231614 2.126266 1.125380 2.169575 3.300662 11 H 2.134278 1.101689 2.192752 3.528472 3.919526 12 H 1.101150 2.139820 3.497261 3.997735 3.394623 13 H 2.186857 3.394622 3.997695 3.497273 2.139815 14 H 3.439224 3.919529 3.528473 2.192746 1.101688 15 C 3.108382 3.370893 4.145163 4.543188 4.216207 16 C 3.177602 3.026413 3.254015 3.554823 3.600248 17 C 3.471143 3.600406 3.556255 3.253615 3.026154 18 C 3.598356 4.215209 4.544025 4.145664 3.371879 19 O 3.411183 4.099920 4.835105 4.835205 4.101470 20 O 3.538811 3.740702 4.762137 5.426561 5.151452 21 O 4.353393 5.150157 5.427550 4.763284 3.741846 22 H 3.560899 2.977753 2.999841 3.632430 4.079855 23 H 4.083432 4.080648 3.634803 2.999678 2.976633 6 7 8 9 10 6 C 0.000000 7 H 3.190202 0.000000 8 H 3.230965 1.800775 0.000000 9 H 3.665015 2.251739 2.887222 0.000000 10 H 3.704025 2.886138 2.260530 1.800782 0.000000 11 H 3.439222 4.198275 4.196494 2.513257 2.502838 12 H 2.186857 4.737338 4.778956 4.108979 4.156468 13 H 1.101150 4.109629 4.155911 4.735877 4.780259 14 H 2.134274 2.512705 2.503373 4.197137 4.197633 15 C 3.600018 5.648956 4.600539 5.176110 4.005152 16 C 3.471756 4.673294 3.365008 4.337136 2.879215 17 C 3.177105 4.336332 2.877365 4.674817 3.368774 18 C 3.108126 5.176633 4.004794 5.649443 4.603468 19 O 3.412340 5.904258 4.890396 5.903745 4.891744 20 O 4.355793 6.492850 5.600747 5.669046 4.618223 21 O 3.537827 5.670270 4.619243 6.493290 5.604027 22 H 4.084054 4.677917 3.398368 3.959707 2.307384 23 H 3.559574 3.958592 2.306420 4.680553 3.403532 11 12 13 14 15 11 H 0.000000 12 H 2.496955 0.000000 13 H 4.313696 2.464354 0.000000 14 H 5.020862 4.313685 2.496939 0.000000 15 C 3.616110 3.155467 3.945890 4.950239 0.000000 16 C 3.444330 3.692498 4.118765 4.317435 1.496600 17 C 4.317488 4.117573 3.692020 3.444211 2.303978 18 C 4.948620 3.942987 3.155360 3.618099 2.273197 19 O 4.587049 3.385371 3.387702 4.589714 1.409665 20 O 3.649890 3.263087 4.650000 5.972777 1.217264 21 O 5.970803 4.645922 3.261621 3.652499 3.404723 22 H 3.162386 4.137381 4.891226 4.884748 2.267226 23 H 4.885765 4.890021 4.135580 3.160808 3.379344 16 17 18 19 20 16 C 0.000000 17 C 1.349863 0.000000 18 C 2.303980 1.496601 0.000000 19 O 2.356107 2.356105 1.409663 0.000000 20 O 2.506736 3.505345 3.404721 2.242351 0.000000 21 O 3.505344 2.506733 1.217264 2.242354 4.447656 22 H 1.090172 2.217526 3.379341 3.382630 2.925244 23 H 2.217537 1.090172 2.267215 3.382623 4.565478 21 22 23 21 O 0.000000 22 H 4.565470 0.000000 23 H 2.925220 2.762482 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1833738 0.7404295 0.5921140 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.1726813271 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000276 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.852402871650E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.53D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.06D-06 Max=3.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.20D-07 Max=4.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.59D-08 Max=8.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.39D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=2.42D-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 0.001419304 0.000000471 0.000803129 2 6 0.001797898 -0.000022921 0.001138461 3 6 0.001090757 -0.000006937 0.000545856 4 6 0.001090374 0.000005724 0.000546027 5 6 0.001797786 0.000022679 0.001137416 6 6 0.001419105 -0.000000204 0.000802685 7 1 0.000092280 0.000001393 -0.000038382 8 1 0.000011274 -0.000008074 0.000078315 9 1 0.000092438 -0.000001692 -0.000038425 10 1 0.000011273 0.000008107 0.000078157 11 1 0.000198465 0.000004515 0.000135551 12 1 0.000123927 0.000001407 0.000072311 13 1 0.000123888 -0.000001358 0.000072240 14 1 0.000198446 -0.000004524 0.000135369 15 6 -0.001121553 -0.000001485 -0.000638216 16 6 -0.002288468 -0.000001991 -0.001769776 17 6 -0.002287719 0.000003030 -0.001768558 18 6 -0.001121698 0.000001754 -0.000637682 19 8 -0.000654283 -0.000000085 -0.000025767 20 8 -0.000748154 0.000038232 -0.000117577 21 8 -0.000751085 -0.000038175 -0.000118316 22 1 -0.000247241 0.000006316 -0.000196522 23 1 -0.000247015 -0.000006182 -0.000196296 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288468 RMS 0.000755468 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 = 0.000000021 at pt 69 Maximum DWI gradient std dev = 0.002855669 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.72852 # 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 1.005534 -0.722885 1.442523 2 6 0 1.730896 -1.409032 0.544242 3 6 0 2.607280 -0.762454 -0.461556 4 6 0 2.607536 0.759574 -0.463659 5 6 0 1.732715 1.409207 0.541535 6 6 0 1.006639 0.725717 1.441264 7 1 0 3.658490 1.124752 -0.291936 8 1 0 2.309078 1.127143 -1.484690 9 1 0 3.657857 -1.127538 -0.287280 10 1 0 2.310189 -1.132710 -1.482004 11 1 0 1.724536 -2.510514 0.524771 12 1 0 0.380338 -1.229540 2.194137 13 1 0 0.382503 1.234631 2.192234 14 1 0 1.727999 2.510660 0.520150 15 6 0 -1.532060 -1.136567 -0.335499 16 6 0 -0.543247 -0.674895 -1.359786 17 6 0 -0.543229 0.674851 -1.359820 18 6 0 -1.531973 1.136603 -0.335502 19 8 0 -2.122510 0.000042 0.253210 20 8 0 -1.903691 -2.223693 0.066639 21 8 0 -1.903447 2.223761 0.066693 22 1 0 0.042549 -1.381075 -1.948566 23 1 0 0.042544 1.381000 -1.948661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343077 0.000000 3 C 2.488508 1.482478 0.000000 4 C 2.897866 2.547001 1.522030 0.000000 5 C 2.426188 2.818240 2.546991 1.482480 0.000000 6 C 1.448603 2.426181 2.897833 2.488524 1.343078 7 H 3.668826 3.291637 2.166878 1.125766 2.117592 8 H 3.700055 3.298945 2.169402 1.125472 2.125403 9 H 3.192300 2.117509 1.125775 2.166905 3.290619 10 H 3.228457 2.125466 1.125463 2.169374 3.299928 11 H 2.134210 1.101673 2.192667 3.528478 3.919765 12 H 1.101132 2.139715 3.497162 3.997607 3.394554 13 H 2.186801 3.394553 3.997572 3.497173 2.139710 14 H 3.439265 3.919767 3.528478 2.192662 1.101671 15 C 3.126000 3.390437 4.158123 4.555001 4.231892 16 C 3.202180 3.055488 3.277241 3.576056 3.624708 17 C 3.493631 3.624867 3.577489 3.276827 3.055217 18 C 3.613587 4.230901 4.555845 4.158619 3.391415 19 O 3.423704 4.113262 4.843883 4.843978 4.114807 20 O 3.550925 3.755263 4.771066 5.434360 5.162067 21 O 4.363232 5.160783 5.435364 4.772220 3.756414 22 H 3.586090 3.010878 3.028488 3.656021 4.104015 23 H 4.105339 4.104799 3.658381 3.028297 3.009743 6 7 8 9 10 6 C 0.000000 7 H 3.193044 0.000000 8 H 3.227801 1.800995 0.000000 9 H 3.667612 2.252295 2.887314 0.000000 10 H 3.701148 2.886228 2.259855 1.801000 0.000000 11 H 3.439263 4.197898 4.196685 2.511927 2.503692 12 H 2.186801 4.740203 4.775747 4.112173 4.153036 13 H 1.101133 4.112817 4.152471 4.738752 4.777060 14 H 2.134206 2.511378 2.504227 4.196758 4.197822 15 C 3.615243 5.661914 4.604277 5.190149 4.009659 16 C 3.494244 4.693999 3.376196 4.359407 2.892513 17 C 3.201679 4.358581 2.890642 4.695537 3.379970 18 C 3.125744 5.190660 4.009289 5.662420 4.607218 19 O 3.424858 5.914568 4.891791 5.914069 4.893150 20 O 4.365620 6.502193 5.601977 5.679580 4.620099 21 O 3.549955 5.680808 4.621117 6.502661 5.605273 22 H 4.105971 4.700918 3.412256 3.986804 2.328424 23 H 3.584755 3.985658 2.327421 4.703556 3.417415 11 12 13 14 15 11 H 0.000000 12 H 2.496908 0.000000 13 H 4.313652 2.464172 0.000000 14 H 5.021178 4.313643 2.496894 0.000000 15 C 3.637749 3.172533 3.959490 4.966124 0.000000 16 C 3.473311 3.713624 4.137650 4.340562 1.496681 17 C 4.340621 4.136458 3.713142 3.473177 2.303965 18 C 4.964513 3.956594 3.172425 3.639724 2.273170 19 O 4.601782 3.397546 3.399870 4.604441 1.409641 20 O 3.668267 3.275878 4.658845 5.984058 1.217238 21 O 5.982095 4.654780 3.274427 3.670876 3.404628 22 H 3.197203 4.159213 4.909553 4.907230 2.267413 23 H 4.908243 4.908340 4.157405 3.195609 3.379322 16 17 18 19 20 16 C 0.000000 17 C 1.349746 0.000000 18 C 2.303967 1.496683 0.000000 19 O 2.356134 2.356133 1.409640 0.000000 20 O 2.506844 3.505310 3.404626 2.242251 0.000000 21 O 3.505309 2.506842 1.217237 2.242254 4.447454 22 H 1.090188 2.217338 3.379320 3.382718 2.925560 23 H 2.217348 1.090188 2.267404 3.382712 4.565422 21 22 23 21 O 0.000000 22 H 4.565415 0.000000 23 H 2.925540 2.762075 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1805697 0.7348689 0.5892628 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.5962842877 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000275 0.000000 0.000075 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.857204563220E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.66D-04 Max=4.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.52D-05 Max=8.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.04D-06 Max=3.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.13D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.46D-08 Max=8.31D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.40D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-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 0.001421652 0.000001614 0.000832221 2 6 0.001683315 -0.000017184 0.001064022 3 6 0.001022432 -0.000006288 0.000513843 4 6 0.001021839 0.000005237 0.000513801 5 6 0.001683266 0.000016996 0.001063136 6 6 0.001421568 -0.000001327 0.000831883 7 1 0.000086236 0.000001077 -0.000033487 8 1 0.000013377 -0.000007012 0.000073197 9 1 0.000086416 -0.000001314 -0.000033456 10 1 0.000013448 0.000007014 0.000073052 11 1 0.000181030 0.000003724 0.000122737 12 1 0.000127670 0.000001262 0.000077360 13 1 0.000127658 -0.000001213 0.000077310 14 1 0.000181029 -0.000003731 0.000122589 15 6 -0.001071209 -0.000000916 -0.000615630 16 6 -0.002182401 -0.000002801 -0.001676098 17 6 -0.002181786 0.000003679 -0.001675099 18 6 -0.001071349 0.000001134 -0.000615196 19 8 -0.000621445 -0.000000089 -0.000039725 20 8 -0.000732331 0.000034455 -0.000151546 21 8 -0.000734867 -0.000034434 -0.000152161 22 1 -0.000237867 0.000006163 -0.000186468 23 1 -0.000237679 -0.000006047 -0.000186285 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182401 RMS 0.000722605 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 = 0.000000017 at pt 69 Maximum DWI gradient std dev = 0.002772647 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.98733 # 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 1.014682 -0.722891 1.447934 2 6 0 1.741356 -1.409109 0.550912 3 6 0 2.613642 -0.762451 -0.458330 4 6 0 2.613893 0.759565 -0.460434 5 6 0 1.743175 1.409282 0.548200 6 6 0 1.015787 0.725726 1.446673 7 1 0 3.665570 1.124989 -0.294175 8 1 0 2.309789 1.126844 -1.479982 9 1 0 3.664950 -1.127791 -0.289512 10 1 0 2.310910 -1.132414 -1.477305 11 1 0 1.737768 -2.510625 0.533736 12 1 0 0.390255 -1.229455 2.200222 13 1 0 0.392421 1.234550 2.198316 14 1 0 1.741232 2.510770 0.529105 15 6 0 -1.538813 -1.136552 -0.339364 16 6 0 -0.556910 -0.674840 -1.370364 17 6 0 -0.556888 0.674802 -1.370393 18 6 0 -1.538728 1.136590 -0.339365 19 8 0 -2.125507 0.000042 0.253062 20 8 0 -1.907217 -2.223601 0.065862 21 8 0 -1.906984 2.223669 0.065914 22 1 0 0.025300 -1.380896 -1.962865 23 1 0 0.025307 1.380826 -1.962946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342981 0.000000 3 C 2.488389 1.482437 0.000000 4 C 2.897761 2.547015 1.522017 0.000000 5 C 2.426188 2.818393 2.547006 1.482439 0.000000 6 C 1.448618 2.426181 2.897731 2.488402 1.342981 7 H 3.671078 3.292176 2.167009 1.125700 2.118022 8 H 3.697501 3.298288 2.169225 1.125545 2.124698 9 H 3.194775 2.117940 1.125709 2.167036 3.291158 10 H 3.225669 2.124763 1.125536 2.169195 3.299274 11 H 2.134152 1.101656 2.192593 3.528472 3.919938 12 H 1.101114 2.139619 3.497061 3.997481 3.394482 13 H 2.186746 3.394480 3.997449 3.497070 2.139615 14 H 3.439286 3.919940 3.528470 2.192589 1.101655 15 C 3.144183 3.409749 4.170970 4.566715 4.247410 16 C 3.227230 3.084230 3.300285 3.597149 3.648951 17 C 3.516581 3.649111 3.598585 3.299858 3.083950 18 C 3.629326 4.246424 4.567569 4.171458 3.410721 19 O 3.436733 4.126384 4.852525 4.852614 4.127925 20 O 3.563670 3.769715 4.779948 5.442123 5.172606 21 O 4.373594 5.171332 5.443143 4.781106 3.770873 22 H 3.611841 3.043799 3.057060 3.679631 4.128151 23 H 4.127782 4.128927 3.681981 3.056842 3.042652 6 7 8 9 10 6 C 0.000000 7 H 3.195515 0.000000 8 H 3.225004 1.801189 0.000000 9 H 3.669868 2.252785 2.887396 0.000000 10 H 3.698605 2.886307 2.259260 1.801193 0.000000 11 H 3.439285 4.197565 4.196839 2.510777 2.504446 12 H 2.186746 4.742690 4.772908 4.114941 4.150004 13 H 1.101115 4.115583 4.149431 4.741244 4.774234 14 H 2.134148 2.510230 2.504982 4.196422 4.197976 15 C 3.630977 5.674699 4.608222 5.204010 4.014386 16 C 3.517195 4.714541 3.387631 4.381496 2.906063 17 C 3.226726 4.380646 2.904167 4.716095 3.391419 18 C 3.143928 5.204506 4.013998 5.675224 4.611182 19 O 3.437884 5.924655 4.893360 5.924169 4.894734 20 O 4.375970 6.511423 5.603415 5.690003 4.622191 21 O 3.562712 5.691231 4.623202 6.511917 5.606732 22 H 4.128422 4.723933 3.426489 4.013879 2.349792 23 H 3.610500 4.012699 2.348748 4.726578 3.431647 11 12 13 14 15 11 H 0.000000 12 H 2.496870 0.000000 13 H 4.313597 2.464006 0.000000 14 H 5.021399 4.313590 2.496858 0.000000 15 C 3.658738 3.190522 3.973866 4.981556 0.000000 16 C 3.501607 3.735479 4.157220 4.363204 1.496754 17 C 4.363266 4.156027 3.734995 3.501460 2.303953 18 C 4.979951 3.970975 3.190416 3.660702 2.273142 19 O 4.615963 3.410594 3.412914 4.618617 1.409618 20 O 3.686082 3.289710 4.668458 5.995002 1.217212 21 O 5.993047 4.664402 3.288276 3.688692 3.404539 22 H 3.231385 4.181796 4.928566 4.929442 2.267578 23 H 4.930450 4.927344 4.179984 3.229781 3.379302 16 17 18 19 20 16 C 0.000000 17 C 1.349642 0.000000 18 C 2.303955 1.496756 0.000000 19 O 2.356157 2.356156 1.409618 0.000000 20 O 2.506938 3.505276 3.404538 2.242160 0.000000 21 O 3.505275 2.506936 1.217212 2.242163 4.447270 22 H 1.090202 2.217174 3.379301 3.382794 2.925835 23 H 2.217182 1.090202 2.267570 3.382788 4.565371 21 22 23 21 O 0.000000 22 H 4.565365 0.000000 23 H 2.925817 2.761722 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1777497 0.7293416 0.5864148 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.0210191533 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000275 0.000000 0.000081 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.861795606933E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=4.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.51D-05 Max=8.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=3.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.08D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.35D-08 Max=8.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.41D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.31D-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 0.001417762 0.000002305 0.000853468 2 6 0.001578776 -0.000012653 0.000996610 3 6 0.000958055 -0.000005720 0.000483180 4 6 0.000957261 0.000004823 0.000482949 5 6 0.001578805 0.000012516 0.000995888 6 6 0.001417798 -0.000002004 0.000853238 7 1 0.000080589 0.000000777 -0.000029466 8 1 0.000014796 -0.000006078 0.000068472 9 1 0.000080791 -0.000000961 -0.000029360 10 1 0.000014936 0.000006052 0.000068337 11 1 0.000165552 0.000003023 0.000111397 12 1 0.000130403 0.000001160 0.000081291 13 1 0.000130416 -0.000001112 0.000081261 14 1 0.000165569 -0.000003030 0.000111281 15 6 -0.001023535 -0.000000372 -0.000593752 16 6 -0.002081037 -0.000003395 -0.001587205 17 6 -0.002080553 0.000004133 -0.001586410 18 6 -0.001023676 0.000000537 -0.000593409 19 8 -0.000590079 -0.000000088 -0.000051638 20 8 -0.000716863 0.000030853 -0.000181237 21 8 -0.000719047 -0.000030863 -0.000181760 22 1 -0.000228437 0.000005991 -0.000176641 23 1 -0.000228282 -0.000005893 -0.000176496 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081037 RMS 0.000691684 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 = 0.000000015 at pt 69 Maximum DWI gradient std dev = 0.002714904 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 7.24615 # 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 1.024200 -0.722894 1.453704 2 6 0 1.751614 -1.409165 0.557452 3 6 0 2.619875 -0.762447 -0.455162 4 6 0 2.620120 0.759556 -0.457268 5 6 0 1.753434 1.409339 0.554735 6 6 0 1.025306 0.725730 1.452443 7 1 0 3.672474 1.125197 -0.296243 8 1 0 2.310648 1.126582 -1.475361 9 1 0 3.671869 -1.128011 -0.291568 10 1 0 2.311785 -1.132155 -1.472693 11 1 0 1.750429 -2.510700 0.542260 12 1 0 0.400794 -1.229378 2.206865 13 1 0 0.402961 1.234476 2.204958 14 1 0 1.753896 2.510845 0.537620 15 6 0 -1.545561 -1.136538 -0.343259 16 6 0 -0.570523 -0.674791 -1.380833 17 6 0 -0.570498 0.674758 -1.380856 18 6 0 -1.545476 1.136578 -0.343257 19 8 0 -2.128484 0.000041 0.252853 20 8 0 -1.910823 -2.223519 0.064910 21 8 0 -1.910600 2.223587 0.064960 22 1 0 0.008013 -1.380742 -1.977068 23 1 0 0.008030 1.380677 -1.977136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342896 0.000000 3 C 2.488275 1.482399 0.000000 4 C 2.897659 2.547020 1.522004 0.000000 5 C 2.426178 2.818506 2.547011 1.482401 0.000000 6 C 1.448625 2.426172 2.897633 2.488287 1.342896 7 H 3.673024 3.292642 2.167122 1.125642 2.118399 8 H 3.695258 3.297705 2.169069 1.125609 2.124083 9 H 3.196912 2.118316 1.125652 2.167150 3.291621 10 H 3.223223 2.124150 1.125599 2.169039 3.298698 11 H 2.134102 1.101640 2.192527 3.528455 3.920060 12 H 1.101096 2.139533 3.496960 3.997358 3.394406 13 H 2.186691 3.394404 3.997330 3.496968 2.139530 14 H 3.439292 3.920061 3.528452 2.192523 1.101639 15 C 3.162887 3.428844 4.183697 4.578326 4.262775 16 C 3.252699 3.112647 3.323129 3.618083 3.672982 17 C 3.539947 3.673142 3.619523 3.322687 3.112360 18 C 3.645537 4.261794 4.579189 4.184177 3.429810 19 O 3.450231 4.139300 4.861027 4.861108 4.140838 20 O 3.577008 3.784074 4.788782 5.449849 5.183084 21 O 4.384451 5.181819 5.450883 4.789941 3.785238 22 H 3.638075 3.076481 3.085499 3.703210 4.152236 23 H 4.150695 4.153004 3.705552 3.085256 3.075325 6 7 8 9 10 6 C 0.000000 7 H 3.197652 0.000000 8 H 3.222549 1.801358 0.000000 9 H 3.671816 2.253213 2.887469 0.000000 10 H 3.696374 2.886372 2.258739 1.801362 0.000000 11 H 3.439291 4.197272 4.196959 2.509787 2.505104 12 H 2.186691 4.744835 4.770417 4.117327 4.147347 13 H 1.101096 4.117968 4.146764 4.743390 4.771757 14 H 2.134099 2.509240 2.505643 4.196122 4.198100 15 C 3.647183 5.687314 4.612343 5.217694 4.019298 16 C 3.540562 4.734903 3.399268 4.403385 2.919814 17 C 3.252194 4.402509 2.917889 4.736476 3.403075 18 C 3.162634 5.218174 4.018887 5.687858 4.615326 19 O 3.451380 5.934525 4.895069 5.934054 4.896464 20 O 4.386818 6.520547 5.605036 5.700322 4.624469 21 O 3.576063 5.701548 4.625467 6.521065 5.608379 22 H 4.151343 4.746911 3.441003 4.040869 2.371403 23 H 3.636731 4.039655 2.370314 4.749565 3.446167 11 12 13 14 15 11 H 0.000000 12 H 2.496840 0.000000 13 H 4.313534 2.463856 0.000000 14 H 5.021548 4.313529 2.496829 0.000000 15 C 3.679133 3.209369 3.988967 4.996575 0.000000 16 C 3.529259 3.758004 4.177423 4.385392 1.496819 17 C 4.385456 4.176228 3.757521 3.529104 2.303942 18 C 4.994975 3.986080 3.209267 3.681088 2.273116 19 O 4.629638 3.424453 3.426770 4.632289 1.409596 20 O 3.703391 3.304521 4.678796 6.005649 1.217188 21 O 6.003701 4.674747 3.303104 3.706003 3.404458 22 H 3.264940 4.205053 4.948200 4.951384 2.267721 23 H 4.952386 4.946970 4.203243 3.263330 3.379285 16 17 18 19 20 16 C 0.000000 17 C 1.349549 0.000000 18 C 2.303943 1.496821 0.000000 19 O 2.356177 2.356176 1.409596 0.000000 20 O 2.507017 3.505242 3.404457 2.242079 0.000000 21 O 3.505242 2.507016 1.217187 2.242082 4.447105 22 H 1.090214 2.217030 3.379284 3.382858 2.926069 23 H 2.217037 1.090214 2.267714 3.382853 4.565324 21 22 23 21 O 0.000000 22 H 4.565319 0.000000 23 H 2.926055 2.761418 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1749206 0.7238517 0.5835706 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4474461129 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000275 0.000000 0.000087 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.866188166617E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=4.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.50D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.02D-07 Max=4.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.24D-08 Max=8.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.41D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.26D-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 0.001408161 0.000002637 0.000867277 2 6 0.001483265 -0.000009057 0.000935369 3 6 0.000897612 -0.000005232 0.000453937 4 6 0.000896620 0.000004479 0.000453527 5 6 0.001483374 0.000008966 0.000934807 6 6 0.001408325 -0.000002325 0.000867164 7 1 0.000075309 0.000000499 -0.000026190 8 1 0.000015648 -0.000005268 0.000064126 9 1 0.000075534 -0.000000636 -0.000026014 10 1 0.000015858 0.000005214 0.000063997 11 1 0.000151823 0.000002425 0.000101383 12 1 0.000132201 0.000001093 0.000084173 13 1 0.000132239 -0.000001047 0.000084161 14 1 0.000151857 -0.000002433 0.000101294 15 6 -0.000978277 0.000000134 -0.000572352 16 6 -0.001983873 -0.000003822 -0.001502521 17 6 -0.001983478 0.000004428 -0.001501877 18 6 -0.000978417 -0.000000004 -0.000572096 19 8 -0.000560465 -0.000000091 -0.000061943 20 8 -0.000701767 0.000027475 -0.000206859 21 8 -0.000703644 -0.000027515 -0.000207319 22 1 -0.000219017 0.000005806 -0.000167079 23 1 -0.000218888 -0.000005724 -0.000166963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983873 RMS 0.000662402 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 = 0.000000012 at pt 69 Maximum DWI gradient std dev = 0.002676792 at pt 71 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 7.50498 # 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 1.034059 -0.722893 1.459804 2 6 0 1.761690 -1.409206 0.563872 3 6 0 2.625979 -0.762444 -0.452056 4 6 0 2.626216 0.759547 -0.454165 5 6 0 1.763511 1.409379 0.561153 6 6 0 1.035166 0.725732 1.458542 7 1 0 3.679209 1.125377 -0.298174 8 1 0 2.311621 1.126353 -1.470827 9 1 0 3.678622 -1.128199 -0.293481 10 1 0 2.312780 -1.131932 -1.468166 11 1 0 1.762576 -2.510748 0.550382 12 1 0 0.411906 -1.229307 2.214020 13 1 0 0.414079 1.234410 2.212113 14 1 0 1.766047 2.510892 0.545736 15 6 0 -1.552302 -1.136524 -0.347180 16 6 0 -0.584077 -0.674748 -1.391184 17 6 0 -0.584050 0.674718 -1.391203 18 6 0 -1.552218 1.136565 -0.347177 19 8 0 -2.131442 0.000041 0.252584 20 8 0 -1.914511 -2.223446 0.063790 21 8 0 -1.914297 2.223513 0.063837 22 1 0 -0.009279 -1.380610 -1.991144 23 1 0 -0.009253 1.380550 -1.991202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342820 0.000000 3 C 2.488168 1.482365 0.000000 4 C 2.897563 2.547017 1.521992 0.000000 5 C 2.426162 2.818588 2.547009 1.482367 0.000000 6 C 1.448626 2.426156 2.897539 2.488178 1.342821 7 H 3.674699 3.293041 2.167220 1.125593 2.118726 8 H 3.693301 3.297194 2.168932 1.125664 2.123551 9 H 3.198748 2.118643 1.125603 2.167248 3.292014 10 H 3.221095 2.123620 1.125654 2.168901 3.298196 11 H 2.134059 1.101624 2.192468 3.528430 3.920142 12 H 1.101077 2.139455 3.496861 3.997239 3.394330 13 H 2.186637 3.394328 3.997214 3.496868 2.139451 14 H 3.439286 3.920142 3.528426 2.192464 1.101623 15 C 3.182067 3.447741 4.196304 4.589831 4.278003 16 C 3.278539 3.140748 3.345760 3.638844 3.696805 17 C 3.563683 3.696966 3.640290 3.345301 3.140455 18 C 3.662185 4.277026 4.590704 4.196773 3.448702 19 O 3.464161 4.152030 4.869389 4.869461 4.153566 20 O 3.590902 3.798357 4.797569 5.457538 5.193518 21 O 4.395775 5.192260 5.458588 4.798727 3.799527 22 H 3.664722 3.108900 3.113760 3.726716 4.176247 23 H 4.174017 4.177007 3.729053 3.113491 3.107739 6 7 8 9 10 6 C 0.000000 7 H 3.199489 0.000000 8 H 3.220409 1.801503 0.000000 9 H 3.673486 2.253582 2.887532 0.000000 10 H 3.694433 2.886426 2.258287 1.801506 0.000000 11 H 3.439285 4.197015 4.197051 2.508939 2.505673 12 H 2.186637 4.746676 4.768244 4.119370 4.145033 13 H 1.101078 4.120013 4.144441 4.745225 4.769601 14 H 2.134056 2.508391 2.506217 4.195856 4.198200 15 C 3.663826 5.699764 4.616611 5.231206 4.024362 16 C 3.564299 4.755074 3.411066 4.425062 2.933722 17 C 3.278035 4.424159 2.931761 4.756666 3.414898 18 C 3.181818 5.231669 4.023922 5.700327 4.619622 19 O 3.465310 5.944189 4.896890 5.943732 4.898311 20 O 4.398134 6.529574 5.606816 5.710546 4.626908 21 O 3.589970 5.711765 4.627886 6.530114 5.610189 22 H 4.174671 4.769807 3.455744 4.067724 2.393178 23 H 3.663378 4.066474 2.392041 4.772473 3.460920 11 12 13 14 15 11 H 0.000000 12 H 2.496816 0.000000 13 H 4.313467 2.463719 0.000000 14 H 5.021643 4.313463 2.496806 0.000000 15 C 3.698990 3.229004 4.004743 5.011226 0.000000 16 C 3.556312 3.781139 4.198207 4.407157 1.496877 17 C 4.407221 4.197008 3.780662 3.556152 2.303930 18 C 5.009627 4.001858 3.228910 3.700939 2.273089 19 O 4.642857 3.439063 3.441380 4.645506 1.409575 20 O 3.720253 3.320244 4.689817 6.016039 1.217165 21 O 6.014096 4.685774 3.318848 3.722868 3.404383 22 H 3.297884 4.228912 4.968393 4.973060 2.267844 23 H 4.974056 4.967155 4.227106 3.296273 3.379271 16 17 18 19 20 16 C 0.000000 17 C 1.349466 0.000000 18 C 2.303932 1.496878 0.000000 19 O 2.356194 2.356193 1.409574 0.000000 20 O 2.507084 3.505208 3.404383 2.242007 0.000000 21 O 3.505208 2.507083 1.217164 2.242009 4.446959 22 H 1.090224 2.216904 3.379270 3.382911 2.926266 23 H 2.216910 1.090224 2.267838 3.382908 4.565280 21 22 23 21 O 0.000000 22 H 4.565276 0.000000 23 H 2.926254 2.761160 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1720895 0.7184022 0.5807302 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.8760325044 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000275 0.000000 0.000094 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.870392474671E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.64D-04 Max=4.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.49D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.97D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.13D-08 Max=8.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=2.20D-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 0.001393352 0.000002677 0.000874144 2 6 0.001395823 -0.000006175 0.000879518 3 6 0.000841044 -0.000004825 0.000426149 4 6 0.000839849 0.000004200 0.000425568 5 6 0.001396022 0.000006122 0.000879109 6 6 0.001393636 -0.000002358 0.000874146 7 1 0.000070372 0.000000249 -0.000023541 8 1 0.000016045 -0.000004571 0.000060140 9 1 0.000070623 -0.000000338 -0.000023297 10 1 0.000016321 0.000004489 0.000060014 11 1 0.000139636 0.000001934 0.000092536 12 1 0.000133131 0.000001054 0.000086075 13 1 0.000133201 -0.000001011 0.000086088 14 1 0.000139693 -0.000001942 0.000092480 15 6 -0.000935179 0.000000617 -0.000551331 16 6 -0.001890469 -0.000004117 -0.001421543 17 6 -0.001890158 0.000004606 -0.001421039 18 6 -0.000935316 -0.000000539 -0.000551139 19 8 -0.000532758 -0.000000085 -0.000070953 20 8 -0.000687031 0.000024334 -0.000228594 21 8 -0.000688642 -0.000024389 -0.000229011 22 1 -0.000209651 0.000005612 -0.000157804 23 1 -0.000209547 -0.000005544 -0.000157716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890469 RMS 0.000634501 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 = 0.000000011 at pt 69 Maximum DWI gradient std dev = 0.002653824 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 = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 7.76380 # 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 1.044232 -0.722890 1.466204 2 6 0 1.771602 -1.409235 0.570185 3 6 0 2.631956 -0.762440 -0.449012 4 6 0 2.632184 0.759539 -0.451126 5 6 0 1.773424 1.409408 0.567463 6 6 0 1.045341 0.725732 1.464942 7 1 0 3.685784 1.125532 -0.299999 8 1 0 2.312679 1.126154 -1.466376 9 1 0 3.685216 -1.128359 -0.295280 10 1 0 2.313868 -1.131741 -1.463722 11 1 0 1.774262 -2.510775 0.558143 12 1 0 0.423546 -1.229243 2.221642 13 1 0 0.425726 1.234349 2.219737 14 1 0 1.777739 2.510918 0.553492 15 6 0 -1.559036 -1.136511 -0.351123 16 6 0 -0.597564 -0.674709 -1.401411 17 6 0 -0.597535 0.674682 -1.401427 18 6 0 -1.558953 1.136553 -0.351119 19 8 0 -2.134384 0.000041 0.252256 20 8 0 -1.918280 -2.223382 0.062508 21 8 0 -1.918075 2.223448 0.062553 22 1 0 -0.026548 -1.380500 -2.005070 23 1 0 -0.026516 1.380443 -2.005120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342753 0.000000 3 C 2.488068 1.482334 0.000000 4 C 2.897472 2.547009 1.521980 0.000000 5 C 2.426139 2.818644 2.547002 1.482336 0.000000 6 C 1.448623 2.426134 2.897451 2.488077 1.342753 7 H 3.676131 3.293381 2.167302 1.125551 2.119008 8 H 3.691605 3.296747 2.168814 1.125710 2.123094 9 H 3.200317 2.118924 1.125561 2.167331 3.292344 10 H 3.219255 2.123166 1.125700 2.168782 3.297761 11 H 2.134022 1.101609 2.192413 3.528400 3.920194 12 H 1.101058 2.139383 3.496765 3.997126 3.394253 13 H 2.186584 3.394251 3.997104 3.496771 2.139380 14 H 3.439272 3.920193 3.528395 2.192410 1.101608 15 C 3.201681 3.466459 4.208791 4.601231 4.293110 16 C 3.304698 3.168543 3.368169 3.659423 3.720429 17 C 3.587745 3.720588 3.660877 3.367693 3.168248 18 C 3.679234 4.292136 4.602116 4.209248 3.467417 19 O 3.478491 4.164597 4.877617 4.877679 4.166130 20 O 3.605317 3.812585 4.806314 5.465195 5.203924 21 O 4.407540 5.202672 5.466261 4.807468 3.813760 22 H 3.691716 3.141036 3.141808 3.750115 4.200168 23 H 4.197690 4.200919 3.752451 3.141513 3.139874 6 7 8 9 10 6 C 0.000000 7 H 3.201062 0.000000 8 H 3.218557 1.801626 0.000000 9 H 3.674911 2.253896 2.887586 0.000000 10 H 3.692755 2.886466 2.257897 1.801628 0.000000 11 H 3.439271 4.196790 4.197121 2.508216 2.506162 12 H 2.186584 4.748245 4.766361 4.121111 4.143034 13 H 1.101059 4.121758 4.142430 4.746786 4.767739 14 H 2.134019 2.507664 2.506711 4.195619 4.198280 15 C 3.680873 5.712057 4.620998 5.244555 4.029551 16 C 3.588363 4.775045 3.422988 4.446519 2.947745 17 C 3.304197 4.445586 2.945741 4.776659 3.426852 18 C 3.201437 5.244998 4.029075 5.712640 4.624044 19 O 3.479639 5.953661 4.898796 5.953220 4.900251 20 O 4.409892 6.538515 5.608734 5.720687 4.629486 21 O 3.604398 5.721897 4.630438 6.539076 5.612143 22 H 4.198350 4.792586 3.470662 4.094405 2.415054 23 H 3.690374 4.093115 2.413864 4.795267 3.475856 11 12 13 14 15 11 H 0.000000 12 H 2.496795 0.000000 13 H 4.313398 2.463594 0.000000 14 H 5.021696 4.313394 2.496786 0.000000 15 C 3.718366 3.249362 4.021142 5.025548 0.000000 16 C 3.582813 3.804824 4.219519 4.428536 1.496928 17 C 4.428597 4.218313 3.804355 3.582652 2.303919 18 C 5.023951 4.018257 3.249279 3.720311 2.273064 19 O 4.655672 3.454364 3.456684 4.658322 1.409554 20 O 3.736726 3.336813 4.701479 6.026211 1.217143 21 O 6.024270 4.697439 3.335440 3.739345 3.404316 22 H 3.330240 4.253300 4.989087 4.994480 2.267948 23 H 4.995467 4.987838 4.251504 3.328635 3.379257 16 17 18 19 20 16 C 0.000000 17 C 1.349391 0.000000 18 C 2.303921 1.496929 0.000000 19 O 2.356208 2.356208 1.409554 0.000000 20 O 2.507138 3.505175 3.404316 2.241944 0.000000 21 O 3.505175 2.507138 1.217142 2.241946 4.446831 22 H 1.090232 2.216796 3.379257 3.382955 2.926428 23 H 2.216801 1.090232 2.267944 3.382952 4.565240 21 22 23 21 O 0.000000 22 H 4.565236 0.000000 23 H 2.926419 2.760943 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1692635 0.7129951 0.5778932 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3071578654 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000275 0.000000 0.000099 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.874417117989E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.64D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.48D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.97D-06 Max=2.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.03D-08 Max=7.97D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.41D-09 Max=2.15D-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 0.001373800 0.000002495 0.000874607 2 6 0.001315544 -0.000003850 0.000828315 3 6 0.000788250 -0.000004483 0.000399842 4 6 0.000786851 0.000003978 0.000399094 5 6 0.001315849 0.000003831 0.000828067 6 6 0.001374208 -0.000002175 0.000874723 7 1 0.000065754 0.000000024 -0.000021407 8 1 0.000016090 -0.000003974 0.000056487 9 1 0.000066033 -0.000000070 -0.000021095 10 1 0.000016434 0.000003866 0.000056362 11 1 0.000128807 0.000001544 0.000084717 12 1 0.000133267 0.000001038 0.000087090 13 1 0.000133367 -0.000000998 0.000087125 14 1 0.000128888 -0.000001551 0.000084692 15 6 -0.000894044 0.000001085 -0.000530553 16 6 -0.001800472 -0.000004318 -0.001343907 17 6 -0.001800232 0.000004702 -0.001343515 18 6 -0.000894166 -0.000001030 -0.000530426 19 8 -0.000507024 -0.000000087 -0.000078891 20 8 -0.000672575 0.000021442 -0.000246667 21 8 -0.000673960 -0.000021520 -0.000247059 22 1 -0.000200377 0.000005411 -0.000148835 23 1 -0.000200290 -0.000005357 -0.000148764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800472 RMS 0.000607763 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 = 0.000000009 at pt 69 Maximum DWI gradient std dev = 0.002642793 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.02262 # 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 1.054691 -0.722886 1.472873 2 6 0 1.781369 -1.409254 0.576399 3 6 0 2.637812 -0.762436 -0.446031 4 6 0 2.638028 0.759531 -0.448151 5 6 0 1.783194 1.409426 0.573676 6 6 0 1.055805 0.725729 1.471612 7 1 0 3.692209 1.125663 -0.301744 8 1 0 2.313798 1.125983 -1.462004 9 1 0 3.691662 -1.128491 -0.296993 10 1 0 2.315025 -1.131580 -1.459356 11 1 0 1.785540 -2.510786 0.565579 12 1 0 0.435669 -1.229185 2.229682 13 1 0 0.437859 1.234295 2.227782 14 1 0 1.789025 2.510930 0.560928 15 6 0 -1.565764 -1.136498 -0.355085 16 6 0 -0.610979 -0.674674 -1.411509 17 6 0 -0.610947 0.674650 -1.411522 18 6 0 -1.565682 1.136541 -0.355079 19 8 0 -2.137314 0.000040 0.251870 20 8 0 -1.922134 -2.223327 0.061074 21 8 0 -1.921936 2.223392 0.061116 22 1 0 -0.043772 -1.380409 -2.018827 23 1 0 -0.043734 1.380354 -2.018870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342693 0.000000 3 C 2.487976 1.482306 0.000000 4 C 2.897386 2.546997 1.521968 0.000000 5 C 2.426113 2.818682 2.546990 1.482308 0.000000 6 C 1.448616 2.426109 2.897368 2.487984 1.342694 7 H 3.677349 3.293668 2.167369 1.125515 2.119250 8 H 3.690145 3.296361 2.168712 1.125749 2.122705 9 H 3.201648 2.119165 1.125525 2.167399 3.292618 10 H 3.217675 2.122779 1.125738 2.168679 3.297390 11 H 2.133989 1.101594 2.192362 3.528365 3.920222 12 H 1.101039 2.139317 3.496674 3.997020 3.394178 13 H 2.186533 3.394176 3.996999 3.496679 2.139314 14 H 3.439252 3.920221 3.528360 2.192360 1.101592 15 C 3.221690 3.485019 4.221166 4.612533 4.308114 16 C 3.331131 3.196047 3.390352 3.679816 3.743861 17 C 3.612090 3.744017 3.681281 3.389857 3.195751 18 C 3.696651 4.307142 4.613431 4.221608 3.485976 19 O 3.493189 4.177022 4.885721 4.885771 4.178555 20 O 3.620220 3.826776 4.815025 5.472827 5.214319 21 O 4.419720 5.213071 5.473908 4.816173 3.827957 22 H 3.718995 3.172881 3.169617 3.773383 4.223986 23 H 4.221661 4.224729 3.775719 3.169294 3.171720 6 7 8 9 10 6 C 0.000000 7 H 3.202401 0.000000 8 H 3.216964 1.801727 0.000000 9 H 3.676117 2.254159 2.887631 0.000000 10 H 3.691315 2.886494 2.257565 1.801728 0.000000 11 H 3.439251 4.196594 4.197171 2.507602 2.506576 12 H 2.186533 4.749577 4.764739 4.122585 4.141317 13 H 1.101039 4.123239 4.140701 4.748102 4.766141 14 H 2.133987 2.507045 2.507133 4.195406 4.198345 15 C 3.698288 5.724203 4.625483 5.257752 4.034843 16 C 3.612711 4.794811 3.435001 4.467752 2.961849 17 C 3.330636 4.466786 2.959795 4.796450 3.438905 18 C 3.221453 5.258173 4.034323 5.724806 4.628572 19 O 3.494339 5.962957 4.900767 5.962532 4.902263 20 O 4.422067 6.547383 5.610773 5.730758 4.632185 21 O 3.619314 5.731955 4.633104 6.547965 5.614224 22 H 4.222328 4.815218 3.485712 4.120879 2.436975 23 H 3.717658 4.119546 2.435726 4.817919 3.490932 11 12 13 14 15 11 H 0.000000 12 H 2.496776 0.000000 13 H 4.313328 2.463481 0.000000 14 H 5.021719 4.313325 2.496768 0.000000 15 C 3.737315 3.270374 4.038114 5.039585 0.000000 16 C 3.608807 3.828998 4.241304 4.449561 1.496973 17 C 4.449616 4.240090 3.828542 3.608649 2.303908 18 C 5.037985 4.035227 3.270307 3.739261 2.273039 19 O 4.668131 3.470300 3.472626 4.670784 1.409533 20 O 3.752867 3.354164 4.713740 6.036203 1.217121 21 O 6.034262 4.709700 3.352818 3.755492 3.404255 22 H 3.362037 4.278149 5.010223 5.015655 2.268036 23 H 5.016631 5.008963 4.276368 3.360441 3.379246 16 17 18 19 20 16 C 0.000000 17 C 1.349324 0.000000 18 C 2.303909 1.496974 0.000000 19 O 2.356219 2.356219 1.409534 0.000000 20 O 2.507181 3.505142 3.404255 2.241889 0.000000 21 O 3.505142 2.507181 1.217121 2.241890 4.446719 22 H 1.090239 2.216703 3.379245 3.382990 2.926558 23 H 2.216707 1.090239 2.268032 3.382988 4.565202 21 22 23 21 O 0.000000 22 H 4.565199 0.000000 23 H 2.926551 2.760762 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1664495 0.7076313 0.5750585 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.7411172743 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000276 0.000000 0.000105 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.878269300835E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.63D-04 Max=4.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.46D-05 Max=8.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.95D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.87D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.94D-08 Max=7.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=2.09D-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 0.001349960 0.000002153 0.000869244 2 6 0.001241573 -0.000001946 0.000781096 3 6 0.000739108 -0.000004200 0.000375021 4 6 0.000737502 0.000003805 0.000374112 5 6 0.001241991 0.000001957 0.000781002 6 6 0.001350493 -0.000001839 0.000869475 7 1 0.000061441 -0.000000175 -0.000019689 8 1 0.000015874 -0.000003466 0.000053140 9 1 0.000061748 0.000000169 -0.000019307 10 1 0.000016286 0.000003331 0.000053012 11 1 0.000119168 0.000001239 0.000077794 12 1 0.000132675 0.000001037 0.000087295 13 1 0.000132806 -0.000001001 0.000087352 14 1 0.000119268 -0.000001246 0.000077797 15 6 -0.000854678 0.000001490 -0.000509966 16 6 -0.001713593 -0.000004430 -0.001269319 17 6 -0.001713394 0.000004722 -0.001269013 18 6 -0.000854801 -0.000001474 -0.000509885 19 8 -0.000483251 -0.000000077 -0.000085905 20 8 -0.000658308 0.000018819 -0.000261302 21 8 -0.000659493 -0.000018908 -0.000261682 22 1 -0.000191224 0.000005212 -0.000140163 23 1 -0.000191150 -0.000005170 -0.000140108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713593 RMS 0.000582005 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 = 0.000000008 at pt 69 Maximum DWI gradient std dev = 0.002642543 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.28145 # 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 1.065414 -0.722880 1.479781 2 6 0 1.791011 -1.409264 0.582526 3 6 0 2.643555 -0.762432 -0.443111 4 6 0 2.643757 0.759524 -0.445239 5 6 0 1.792840 1.409437 0.579803 6 6 0 1.066532 0.725726 1.478523 7 1 0 3.698494 1.125774 -0.303433 8 1 0 2.314960 1.125836 -1.457706 9 1 0 3.697970 -1.128598 -0.298641 10 1 0 2.316232 -1.131446 -1.455062 11 1 0 1.796459 -2.510787 0.572728 12 1 0 0.448232 -1.229132 2.238096 13 1 0 0.450435 1.234245 2.236203 14 1 0 1.799955 2.510930 0.568078 15 6 0 -1.572487 -1.136486 -0.359061 16 6 0 -0.624315 -0.674642 -1.421473 17 6 0 -0.624282 0.674621 -1.421484 18 6 0 -1.572406 1.136529 -0.359055 19 8 0 -2.140238 0.000040 0.251427 20 8 0 -1.926075 -2.223280 0.059495 21 8 0 -1.925884 2.223345 0.059535 22 1 0 -0.060932 -1.380334 -2.032398 23 1 0 -0.060887 1.380281 -2.032436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342640 0.000000 3 C 2.487892 1.482280 0.000000 4 C 2.897307 2.546982 1.521957 0.000000 5 C 2.426085 2.818704 2.546976 1.482282 0.000000 6 C 1.448607 2.426080 2.897290 2.487899 1.342640 7 H 3.678381 3.293909 2.167424 1.125486 2.119455 8 H 3.688895 3.296028 2.168625 1.125780 2.122376 9 H 3.202772 2.119369 1.125496 2.167455 3.292843 10 H 3.216330 2.122453 1.125769 2.168590 3.297075 11 H 2.133960 1.101579 2.192315 3.528328 3.920232 12 H 1.101020 2.139256 3.496587 3.996920 3.394105 13 H 2.186484 3.394103 3.996901 3.496591 2.139253 14 H 3.439227 3.920231 3.528322 2.192313 1.101578 15 C 3.242057 3.503443 4.233437 4.623742 4.323033 16 C 3.357794 3.223271 3.412312 3.700022 3.767111 17 C 3.636677 3.767263 3.701499 3.411795 3.222977 18 C 3.714406 4.322061 4.624656 4.233862 3.504399 19 O 3.508229 4.189329 4.893712 4.893748 4.190863 20 O 3.635577 3.840952 4.823713 5.480442 5.224718 21 O 4.432290 5.223473 5.481540 4.824851 3.842138 22 H 3.746505 3.204427 3.197168 3.796499 4.247692 23 H 4.245881 4.248425 3.798839 3.196817 3.203271 6 7 8 9 10 6 C 0.000000 7 H 3.203534 0.000000 8 H 3.215603 1.801809 0.000000 9 H 3.677132 2.254378 2.887667 0.000000 10 H 3.690090 2.886510 2.257284 1.801809 0.000000 11 H 3.439226 4.196423 4.197205 2.507084 2.506926 12 H 2.186484 4.750700 4.763349 4.123826 4.139853 13 H 1.101020 4.124488 4.139223 4.749205 4.764780 14 H 2.133957 2.506519 2.507491 4.195215 4.198397 15 C 3.716042 5.736215 4.630050 5.270809 4.040220 16 C 3.637302 4.814374 3.447082 4.488761 2.976007 17 C 3.357306 4.487759 2.973895 4.816040 3.451034 18 C 3.241828 5.271205 4.039648 5.736838 4.633190 19 O 3.509381 5.972097 4.902789 5.971690 4.904334 20 O 4.434633 6.556193 5.612919 5.740773 4.634993 21 O 3.634686 5.741954 4.635871 6.556794 5.616420 22 H 4.246555 4.837684 3.500860 4.147123 2.458896 23 H 3.745176 4.145742 2.457582 4.840406 3.506114 11 12 13 14 15 11 H 0.000000 12 H 2.496759 0.000000 13 H 4.313258 2.463379 0.000000 14 H 5.021720 4.313256 2.496752 0.000000 15 C 3.755893 3.291977 4.055611 5.053375 0.000000 16 C 3.634338 3.853603 4.263511 4.470265 1.497013 17 C 4.470312 4.262286 3.853163 3.634187 2.303897 18 C 5.051770 4.052718 3.291929 3.757842 2.273015 19 O 4.680285 3.486817 3.489153 4.682944 1.409514 20 O 3.768731 3.372235 4.726557 6.046048 1.217101 21 O 6.044105 4.722515 3.370918 3.771365 3.404200 22 H 3.393303 4.303397 5.031747 5.036597 2.268108 23 H 5.037561 5.030475 4.301633 3.391721 3.379235 16 17 18 19 20 16 C 0.000000 17 C 1.349263 0.000000 18 C 2.303898 1.497014 0.000000 19 O 2.356228 2.356228 1.409514 0.000000 20 O 2.507214 3.505109 3.404200 2.241841 0.000000 21 O 3.505109 2.507215 1.217100 2.241842 4.446624 22 H 1.090244 2.216623 3.379235 3.383017 2.926659 23 H 2.216627 1.090244 2.268106 3.383016 4.565167 21 22 23 21 O 0.000000 22 H 4.565165 0.000000 23 H 2.926654 2.760615 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1636543 0.7023113 0.5722250 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.1781302473 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000277 0.000000 0.000111 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.881955091667E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.45D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.83D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.85D-08 Max=7.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=2.02D-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 0.001322254 0.000001714 0.000858633 2 6 0.001173155 -0.000000377 0.000737273 3 6 0.000693469 -0.000003964 0.000351671 4 6 0.000691652 0.000003669 0.000350599 5 6 0.001173679 0.000000412 0.000737323 6 6 0.001322915 -0.000001405 0.000858983 7 1 0.000057412 -0.000000345 -0.000018286 8 1 0.000015481 -0.000003037 0.000050067 9 1 0.000057752 0.000000378 -0.000017838 10 1 0.000015959 0.000002875 0.000049935 11 1 0.000110555 0.000001007 0.000071640 12 1 0.000131426 0.000001045 0.000086784 13 1 0.000131587 -0.000001017 0.000086862 14 1 0.000110678 -0.000001015 0.000071669 15 6 -0.000816933 0.000001859 -0.000489517 16 6 -0.001629580 -0.000004474 -0.001197544 17 6 -0.001629416 0.000004684 -0.001197307 18 6 -0.000817040 -0.000001861 -0.000489482 19 8 -0.000461385 -0.000000080 -0.000092104 20 8 -0.000644127 0.000016453 -0.000272717 21 8 -0.000645139 -0.000016552 -0.000273098 22 1 -0.000182207 0.000005010 -0.000131793 23 1 -0.000182148 -0.000004978 -0.000131753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629580 RMS 0.000557078 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 = 0.000000007 at pt 69 Maximum DWI gradient std dev = 0.002651257 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.54028 # 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 1.076377 -0.722873 1.486900 2 6 0 1.800545 -1.409269 0.588572 3 6 0 2.649193 -0.762427 -0.440250 4 6 0 2.649380 0.759517 -0.442387 5 6 0 1.802378 1.409443 0.585851 6 6 0 1.077501 0.725721 1.485646 7 1 0 3.704652 1.125866 -0.305083 8 1 0 2.316149 1.125711 -1.453474 9 1 0 3.704155 -1.128683 -0.300243 10 1 0 2.317477 -1.131337 -1.450835 11 1 0 1.807067 -2.510779 0.579621 12 1 0 0.461194 -1.229083 2.246838 13 1 0 0.463414 1.234201 2.244954 14 1 0 1.810576 2.510922 0.574976 15 6 0 -1.579207 -1.136475 -0.363050 16 6 0 -0.637570 -0.674614 -1.431298 17 6 0 -0.637536 0.674594 -1.431308 18 6 0 -1.579127 1.136517 -0.363044 19 8 0 -2.143162 0.000039 0.250927 20 8 0 -1.930105 -2.223240 0.057780 21 8 0 -1.929919 2.223304 0.057817 22 1 0 -0.078010 -1.380275 -2.045771 23 1 0 -0.077962 1.380223 -2.045804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342592 0.000000 3 C 2.487816 1.482257 0.000000 4 C 2.897235 2.546965 1.521946 0.000000 5 C 2.426054 2.818714 2.546959 1.482258 0.000000 6 C 1.448595 2.426050 2.897219 2.487822 1.342592 7 H 3.679249 3.294110 2.167468 1.125462 2.119629 8 H 3.687832 3.295744 2.168550 1.125806 2.122101 9 H 3.203714 2.119541 1.125472 2.167499 3.293023 10 H 3.215192 2.122180 1.125794 2.168514 3.296813 11 H 2.133933 1.101565 2.192270 3.528289 3.920229 12 H 1.101001 2.139199 3.496505 3.996826 3.394035 13 H 2.186437 3.394032 3.996809 3.496509 2.139196 14 H 3.439198 3.920228 3.528283 2.192268 1.101564 15 C 3.262746 3.521751 4.245615 4.634871 4.337883 16 C 3.384645 3.250231 3.434050 3.720042 3.790189 17 C 3.661468 3.790335 3.721534 3.433510 3.249941 18 C 3.732469 4.336910 4.635801 4.246021 3.522708 19 O 3.523586 4.201545 4.901607 4.901627 4.203080 20 O 3.651359 3.855132 4.832389 5.488050 5.235139 21 O 4.445228 5.233895 5.489166 4.833514 3.856324 22 H 3.774196 3.235673 3.224449 3.819451 4.271278 23 H 4.270305 4.272001 3.821796 3.224068 3.234523 6 7 8 9 10 6 C 0.000000 7 H 3.204489 0.000000 8 H 3.214447 1.801872 0.000000 9 H 3.677978 2.254555 2.887697 0.000000 10 H 3.689055 2.886515 2.257050 1.801872 0.000000 11 H 3.439197 4.196275 4.197225 2.506650 2.507216 12 H 2.186437 4.751643 4.762166 4.124863 4.138614 13 H 1.101001 4.125537 4.137967 4.750121 4.763631 14 H 2.133931 2.506074 2.507793 4.195042 4.198441 15 C 3.734106 5.748106 4.634686 5.283741 4.045671 16 C 3.662099 4.833734 3.459208 4.509550 2.990197 17 C 3.384167 4.508506 2.988019 4.835431 3.463217 18 C 3.262527 5.284108 4.045039 5.748752 4.637885 19 O 3.524743 5.981101 4.904853 5.980712 4.906455 20 O 4.447569 6.564959 5.615162 5.750750 4.637901 21 O 3.650483 5.751910 4.638730 6.565578 5.618721 22 H 4.270987 4.859967 3.516075 4.173121 2.480782 23 H 3.772877 4.171687 2.479395 4.862715 3.521370 11 12 13 14 15 11 H 0.000000 12 H 2.496743 0.000000 13 H 4.313190 2.463286 0.000000 14 H 5.021704 4.313189 2.496736 0.000000 15 C 3.774148 3.314110 4.073584 5.066955 0.000000 16 C 3.659446 3.878582 4.286091 4.490679 1.497047 17 C 4.490715 4.284851 3.878164 3.659307 2.303886 18 C 5.065343 4.070683 3.314087 3.776104 2.272992 19 O 4.692180 3.503865 3.506214 4.694847 1.409495 20 O 3.784370 3.390964 4.739891 6.055781 1.217081 21 O 6.053832 4.735844 3.389681 3.787015 3.404151 22 H 3.424068 4.328983 5.053607 5.057320 2.268167 23 H 5.058269 5.052320 4.327241 3.422505 3.379226 16 17 18 19 20 16 C 0.000000 17 C 1.349208 0.000000 18 C 2.303887 1.497049 0.000000 19 O 2.356235 2.356236 1.409495 0.000000 20 O 2.507238 3.505077 3.404152 2.241801 0.000000 21 O 3.505077 2.507240 1.217081 2.241801 4.446545 22 H 1.090248 2.216556 3.379225 3.383037 2.926734 23 H 2.216559 1.090248 2.268165 3.383036 4.565134 21 22 23 21 O 0.000000 22 H 4.565132 0.000000 23 H 2.926732 2.760497 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1608843 0.6970345 0.5693914 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.6183485355 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000279 0.000000 0.000116 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.885479655443E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.44D-05 Max=7.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.92D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.78D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.76D-08 Max=7.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.39D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.96D-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 0.001291106 0.000001201 0.000843362 2 6 0.001109587 0.000000928 0.000696331 3 6 0.000651177 -0.000003770 0.000329765 4 6 0.000649144 0.000003568 0.000328538 5 6 0.001110223 -0.000000874 0.000696518 6 6 0.001291891 -0.000000908 0.000843823 7 1 0.000053655 -0.000000489 -0.000017127 8 1 0.000014978 -0.000002677 0.000047239 9 1 0.000054028 0.000000560 -0.000016606 10 1 0.000015526 0.000002488 0.000047101 11 1 0.000102828 0.000000835 0.000066142 12 1 0.000129583 0.000001062 0.000085640 13 1 0.000129771 -0.000001039 0.000085735 14 1 0.000102974 -0.000000842 0.000066200 15 6 -0.000780660 0.000002185 -0.000469184 16 6 -0.001548255 -0.000004469 -0.001128410 17 6 -0.001548106 0.000004606 -0.001128220 18 6 -0.000780747 -0.000002208 -0.000469182 19 8 -0.000441331 -0.000000076 -0.000097564 20 8 -0.000629929 0.000014334 -0.000281146 21 8 -0.000630798 -0.000014436 -0.000281534 22 1 -0.000173349 0.000004810 -0.000123726 23 1 -0.000173296 -0.000004788 -0.000123693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548255 RMS 0.000532868 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 = 0.000000007 at pt 69 Maximum DWI gradient std dev = 0.002668910 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.79911 # 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 1.087559 -0.722865 1.494203 2 6 0 1.809988 -1.409269 0.594547 3 6 0 2.654739 -0.762423 -0.437444 4 6 0 2.654906 0.759510 -0.439593 5 6 0 1.811828 1.409444 0.591828 6 6 0 1.088691 0.725716 1.492953 7 1 0 3.710696 1.125943 -0.306710 8 1 0 2.317358 1.125605 -1.449304 9 1 0 3.710228 -1.128747 -0.301812 10 1 0 2.318751 -1.131250 -1.446668 11 1 0 1.817405 -2.510765 0.586289 12 1 0 0.474518 -1.229040 2.255865 13 1 0 0.476758 1.234161 2.253994 14 1 0 1.820930 2.510909 0.581652 15 6 0 -1.585929 -1.136464 -0.367047 16 6 0 -0.650742 -0.674589 -1.440983 17 6 0 -0.650707 0.674570 -1.440991 18 6 0 -1.585849 1.136506 -0.367041 19 8 0 -2.146093 0.000039 0.250369 20 8 0 -1.934228 -2.223208 0.055937 21 8 0 -1.934047 2.223271 0.055972 22 1 0 -0.094996 -1.380229 -2.058936 23 1 0 -0.094943 1.380177 -2.058965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342548 0.000000 3 C 2.487746 1.482235 0.000000 4 C 2.897168 2.546946 1.521935 0.000000 5 C 2.426023 2.818715 2.546941 1.482236 0.000000 6 C 1.448582 2.426019 2.897154 2.487751 1.342548 7 H 3.679976 3.294276 2.167501 1.125443 2.119774 8 H 3.686933 3.295502 2.168487 1.125825 2.121873 9 H 3.204497 2.119684 1.125453 2.167534 3.293164 10 H 3.214239 2.121955 1.125813 2.168450 3.296598 11 H 2.133909 1.101551 2.192227 3.528249 3.920216 12 H 1.100982 2.139145 3.496428 3.996738 3.393967 13 H 2.186392 3.393964 3.996723 3.496432 2.139143 14 H 3.439168 3.920215 3.528243 2.192226 1.101550 15 C 3.283726 3.539963 4.257714 4.645930 4.352681 16 C 3.411647 3.276939 3.455576 3.739884 3.813104 17 C 3.686429 3.813243 3.741394 3.455009 3.276655 18 C 3.750814 4.351705 4.646879 4.258098 3.540923 19 O 3.539240 4.213691 4.909422 4.909424 4.215229 20 O 3.667538 3.869335 4.841067 5.495663 5.245595 21 O 4.458512 5.244351 5.496798 4.842176 3.870534 22 H 3.802021 3.266616 3.251456 3.842228 4.294741 23 H 4.294893 4.295451 3.844583 3.251040 3.265476 6 7 8 9 10 6 C 0.000000 7 H 3.205289 0.000000 8 H 3.213473 1.801919 0.000000 9 H 3.678678 2.254695 2.887720 0.000000 10 H 3.688189 2.886509 2.256857 1.801919 0.000000 11 H 3.439167 4.196146 4.197234 2.506287 2.507454 12 H 2.186393 4.752429 4.761164 4.125723 4.137573 13 H 1.100982 4.126411 4.136908 4.750874 4.762668 14 H 2.133907 2.505700 2.508045 4.194883 4.198479 15 C 3.752453 5.759892 4.639383 5.296564 4.051189 16 C 3.687066 4.852899 3.471366 4.530124 3.004406 17 C 3.411179 4.529035 3.002150 4.854630 3.475442 18 C 3.283518 5.296899 4.050486 5.760561 4.642652 19 O 3.540403 5.989990 4.906952 5.989621 4.908623 20 O 4.460852 6.573696 5.617497 5.760704 4.640907 21 O 3.666678 5.761839 4.641677 6.574334 5.621123 22 H 4.295583 4.882057 3.531332 4.198864 2.502606 23 H 3.800714 4.197370 2.501137 4.884835 3.536678 11 12 13 14 15 11 H 0.000000 12 H 2.496727 0.000000 13 H 4.313124 2.463202 0.000000 14 H 5.021677 4.313123 2.496721 0.000000 15 C 3.792128 3.336716 4.091991 5.080359 0.000000 16 C 3.684171 3.903883 4.308995 4.510832 1.497077 17 C 4.510853 4.307737 3.903490 3.684048 2.303875 18 C 5.078736 4.089077 3.336721 3.794094 2.272970 19 O 4.703859 3.521399 3.523765 4.706537 1.409476 20 O 3.799830 3.410294 4.753704 6.065430 1.217062 21 O 6.063474 4.749648 3.409050 3.802490 3.404108 22 H 3.454361 4.354850 5.075756 5.077837 2.268213 23 H 5.078767 5.074451 4.353135 3.452822 3.379217 16 17 18 19 20 16 C 0.000000 17 C 1.349159 0.000000 18 C 2.303876 1.497079 0.000000 19 O 2.356240 2.356241 1.409477 0.000000 20 O 2.507255 3.505045 3.404109 2.241766 0.000000 21 O 3.505045 2.507257 1.217062 2.241766 4.446479 22 H 1.090251 2.216499 3.379217 3.383050 2.926786 23 H 2.216502 1.090251 2.268212 3.383050 4.565103 21 22 23 21 O 0.000000 22 H 4.565102 0.000000 23 H 2.926785 2.760406 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1581455 0.6918002 0.5665561 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.0618658795 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000281 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.888847468214E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.43D-05 Max=7.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.74D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.68D-08 Max=7.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=1.94D-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 0.001256907 0.000000656 0.000823992 2 6 0.001050265 0.000002021 0.000657838 3 6 0.000612070 -0.000003608 0.000309278 4 6 0.000609808 0.000003491 0.000307882 5 6 0.001051015 -0.000001952 0.000658159 6 6 0.001257815 -0.000000378 0.000824567 7 1 0.000050153 -0.000000611 -0.000016138 8 1 0.000014423 -0.000002374 0.000044629 9 1 0.000050566 0.000000718 -0.000015548 10 1 0.000015041 0.000002155 0.000044481 11 1 0.000095862 0.000000709 0.000061205 12 1 0.000127203 0.000001082 0.000083941 13 1 0.000127425 -0.000001066 0.000084057 14 1 0.000096034 -0.000000716 0.000061290 15 6 -0.000745725 0.000002459 -0.000448982 16 6 -0.001469469 -0.000004422 -0.001061788 17 6 -0.001469332 0.000004493 -0.001061638 18 6 -0.000745794 -0.000002505 -0.000449002 19 8 -0.000422977 -0.000000067 -0.000102329 20 8 -0.000615636 0.000012458 -0.000286802 21 8 -0.000616375 -0.000012559 -0.000287197 22 1 -0.000164666 0.000004614 -0.000115961 23 1 -0.000164614 -0.000004599 -0.000115933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469469 RMS 0.000509285 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 = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002693868 at pt 36 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.05794 # 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 1.098942 -0.722857 1.501663 2 6 0 1.819358 -1.409266 0.600456 3 6 0 2.660204 -0.762419 -0.434690 4 6 0 2.660349 0.759504 -0.436851 5 6 0 1.821204 1.409441 0.597741 6 6 0 1.100083 0.725710 1.500419 7 1 0 3.716638 1.126006 -0.308322 8 1 0 2.318580 1.125515 -1.445187 9 1 0 3.716203 -1.128792 -0.303356 10 1 0 2.320050 -1.131183 -1.442555 11 1 0 1.827511 -2.510747 0.592758 12 1 0 0.488167 -1.229000 2.265137 13 1 0 0.490431 1.234124 2.263282 14 1 0 1.831057 2.510891 0.588132 15 6 0 -1.592654 -1.136453 -0.371050 16 6 0 -0.663828 -0.674567 -1.450523 17 6 0 -0.663792 0.674548 -1.450530 18 6 0 -1.592575 1.136495 -0.371044 19 8 0 -2.149041 0.000038 0.249752 20 8 0 -1.938445 -2.223182 0.053976 21 8 0 -1.938269 2.223244 0.054008 22 1 0 -0.111878 -1.380194 -2.071886 23 1 0 -0.111820 1.380143 -2.071911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342509 0.000000 3 C 2.487683 1.482214 0.000000 4 C 2.897106 2.546927 1.521924 0.000000 5 C 2.425991 2.818708 2.546921 1.482216 0.000000 6 C 1.448568 2.425987 2.897093 2.487688 1.342509 7 H 3.680580 3.294412 2.167525 1.125428 2.119895 8 H 3.686180 3.295298 2.168434 1.125838 2.121686 9 H 3.205142 2.119803 1.125439 2.167559 3.293270 10 H 3.213449 2.121772 1.125826 2.168396 3.296426 11 H 2.133886 1.101538 2.192186 3.528209 3.920196 12 H 1.100963 2.139095 3.496357 3.996657 3.393902 13 H 2.186350 3.393899 3.996642 3.496359 2.139093 14 H 3.439136 3.920194 3.528202 2.192185 1.101537 15 C 3.304967 3.558100 4.269749 4.656933 4.367443 16 C 3.438764 3.303409 3.476899 3.759554 3.835865 17 C 3.711525 3.835995 3.761084 3.476302 3.303133 18 C 3.769415 4.366463 4.657903 4.270108 3.559064 19 O 3.555173 4.225792 4.917178 4.917159 4.227335 20 O 3.684087 3.883579 4.849763 5.503293 5.256100 21 O 4.472121 5.254854 5.504449 4.850852 3.884786 22 H 3.829939 3.297261 3.278185 3.864828 4.318076 23 H 4.319605 4.318773 3.867193 3.277734 3.296132 6 7 8 9 10 6 C 0.000000 7 H 3.205954 0.000000 8 H 3.212658 1.801951 0.000000 9 H 3.679248 2.254803 2.887738 0.000000 10 H 3.687474 2.886492 2.256700 1.801950 0.000000 11 H 3.439135 4.196035 4.197234 2.505988 2.507646 12 H 2.186350 4.753080 4.760321 4.126429 4.136706 13 H 1.100963 4.127136 4.136020 4.751485 4.761870 14 H 2.133884 2.505385 2.508253 4.194738 4.198512 15 C 3.771058 5.771589 4.644138 5.309295 4.056772 16 C 3.712171 4.871875 3.483544 4.550493 3.018624 17 C 3.438309 4.549353 3.016279 4.873644 3.487698 18 C 3.304773 5.309594 4.055988 5.772282 4.647487 19 O 3.556343 5.998786 4.909089 5.998440 4.910839 20 O 4.474462 6.582422 5.619921 5.770652 4.644011 21 O 3.683245 5.771758 4.644712 6.583078 5.623625 22 H 4.320306 4.903950 3.546612 4.224347 2.524349 23 H 3.828646 4.222786 2.522788 4.906761 3.552019 11 12 13 14 15 11 H 0.000000 12 H 2.496712 0.000000 13 H 4.313061 2.463126 0.000000 14 H 5.021642 4.313060 2.496706 0.000000 15 C 3.809874 3.359741 4.110789 5.093618 0.000000 16 C 3.708548 3.929455 4.332178 4.530751 1.497104 17 C 4.530753 4.330899 3.929091 3.708446 2.303864 18 C 5.091982 4.107859 3.359780 3.811855 2.272948 19 O 4.715365 3.539375 3.541763 4.718057 1.409459 20 O 3.815155 3.430171 4.767960 6.075024 1.217044 21 O 6.073057 4.763893 3.428970 3.817833 3.404070 22 H 3.484209 4.380945 5.098149 5.098160 2.268249 23 H 5.099068 5.096822 4.379261 3.482699 3.379209 16 17 18 19 20 16 C 0.000000 17 C 1.349115 0.000000 18 C 2.303865 1.497105 0.000000 19 O 2.356244 2.356244 1.409460 0.000000 20 O 2.507264 3.505013 3.404071 2.241737 0.000000 21 O 3.505014 2.507266 1.217044 2.241737 4.446426 22 H 1.090253 2.216452 3.379209 3.383058 2.926818 23 H 2.216454 1.090253 2.268248 3.383058 4.565074 21 22 23 21 O 0.000000 22 H 4.565074 0.000000 23 H 2.926818 2.760337 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1554434 0.6866072 0.5637174 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.5087268616 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000283 0.000000 0.000126 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.892062511545E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.42D-05 Max=7.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.10D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.89D-06 Max=2.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.70D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.60D-08 Max=7.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.93D-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 0.001220036 0.000000103 0.000801077 2 6 0.000994670 0.000002939 0.000621441 3 6 0.000575975 -0.000003470 0.000290157 4 6 0.000573474 0.000003436 0.000288590 5 6 0.000995534 -0.000002859 0.000621889 6 6 0.001221077 0.000000154 0.000801768 7 1 0.000046896 -0.000000708 -0.000015267 8 1 0.000013860 -0.000002123 0.000042210 9 1 0.000047351 0.000000851 -0.000014604 10 1 0.000014551 0.000001873 0.000042050 11 1 0.000089553 0.000000620 0.000056746 12 1 0.000124353 0.000001102 0.000081770 13 1 0.000124606 -0.000001094 0.000081904 14 1 0.000089748 -0.000000627 0.000056854 15 6 -0.000712051 0.000002702 -0.000428906 16 6 -0.001393139 -0.000004340 -0.000997605 17 6 -0.001393005 0.000004355 -0.000997486 18 6 -0.000712098 -0.000002758 -0.000428950 19 8 -0.000406181 -0.000000061 -0.000106442 20 8 -0.000601153 0.000010799 -0.000289916 21 8 -0.000601775 -0.000010900 -0.000290316 22 1 -0.000156166 0.000004422 -0.000108493 23 1 -0.000156116 -0.000004413 -0.000108470 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393139 RMS 0.000486271 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 = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002728645 at pt 36 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.31677 # 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 1.110508 -0.722848 1.509255 2 6 0 1.828669 -1.409259 0.606304 3 6 0 2.665602 -0.762414 -0.431981 4 6 0 2.665722 0.759498 -0.434159 5 6 0 1.830523 1.409435 0.603595 6 6 0 1.111660 0.725704 1.508018 7 1 0 3.722493 1.126057 -0.309928 8 1 0 2.319815 1.125439 -1.441118 9 1 0 3.722096 -1.128820 -0.304881 10 1 0 2.321375 -1.131134 -1.438488 11 1 0 1.837423 -2.510726 0.599051 12 1 0 0.502107 -1.228965 2.274614 13 1 0 0.504401 1.234092 2.272778 14 1 0 1.840991 2.510871 0.594439 15 6 0 -1.599388 -1.136443 -0.375056 16 6 0 -0.676829 -0.674547 -1.459918 17 6 0 -0.676792 0.674528 -1.459923 18 6 0 -1.599309 1.136485 -0.375050 19 8 0 -2.152013 0.000038 0.249077 20 8 0 -1.942760 -2.223162 0.051903 21 8 0 -1.942588 2.223223 0.051932 22 1 0 -0.128648 -1.380170 -2.084614 23 1 0 -0.128585 1.380118 -2.084637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342473 0.000000 3 C 2.487626 1.482196 0.000000 4 C 2.897050 2.546906 1.521914 0.000000 5 C 2.425959 2.818696 2.546901 1.482197 0.000000 6 C 1.448553 2.425955 2.897038 2.487630 1.342473 7 H 3.681079 3.294522 2.167541 1.125417 2.119995 8 H 3.685552 3.295127 2.168390 1.125847 2.121536 9 H 3.205666 2.119899 1.125428 2.167576 3.293345 10 H 3.212801 2.121624 1.125834 2.168350 3.296291 11 H 2.133866 1.101525 2.192146 3.528168 3.920170 12 H 1.100945 2.139048 3.496289 3.996581 3.393839 13 H 2.186309 3.393836 3.996567 3.496292 2.139046 14 H 3.439104 3.920168 3.528161 2.192145 1.101524 15 C 3.326443 3.576180 4.281738 4.667895 4.382185 16 C 3.465963 3.329654 3.498031 3.779063 3.858482 17 C 3.736726 3.858601 3.780617 3.497401 3.329388 18 C 3.788250 4.381199 4.668889 4.282068 3.577149 19 O 3.571367 4.237872 4.924895 4.924852 4.239420 20 O 3.700981 3.897881 4.858491 5.510955 5.266668 21 O 4.486037 5.265419 5.512134 4.859557 3.899096 22 H 3.857912 3.327609 3.304641 3.887247 4.341281 23 H 4.344408 4.341962 3.889627 3.304149 3.326493 6 7 8 9 10 6 C 0.000000 7 H 3.206503 0.000000 8 H 3.211983 1.801970 0.000000 9 H 3.679707 2.254882 2.887752 0.000000 10 H 3.686890 2.886466 2.256575 1.801968 0.000000 11 H 3.439103 4.195941 4.197224 2.505744 2.507798 12 H 2.186310 4.753616 4.759616 4.127003 4.135993 13 H 1.100945 4.127730 4.135282 4.751973 4.761217 14 H 2.133864 2.505123 2.508423 4.194602 4.198543 15 C 3.789899 5.783213 4.648952 5.321952 4.062425 16 C 3.737384 4.890673 3.495737 4.570670 3.032847 17 C 3.465524 4.569472 3.030400 4.892484 3.499983 18 C 3.326265 5.322211 4.061546 5.783934 4.652393 19 O 3.572546 6.007514 4.911266 6.007192 4.913108 20 O 4.488380 6.591151 5.622436 5.780612 4.647219 21 O 3.700159 5.781683 4.647839 6.591825 5.626228 22 H 4.345121 4.925644 3.561901 4.249572 2.546000 23 H 3.856635 4.247934 2.544335 4.928494 3.567381 11 12 13 14 15 11 H 0.000000 12 H 2.496696 0.000000 13 H 4.313000 2.463058 0.000000 14 H 5.021600 4.313000 2.496690 0.000000 15 C 3.827428 3.383133 4.129938 5.106763 0.000000 16 C 3.732609 3.955249 4.355597 4.550460 1.497127 17 C 4.550439 4.354292 3.954919 3.732532 2.303853 18 C 5.105110 4.126987 3.383211 3.829428 2.272928 19 O 4.726734 3.557752 3.560167 4.729445 1.409442 20 O 3.830385 3.450543 4.782623 6.084586 1.217027 21 O 6.082606 4.778541 3.449390 3.833084 3.404036 22 H 3.513638 4.407220 5.120741 5.118302 2.268274 23 H 5.119183 5.119390 4.405571 3.512162 3.379202 16 17 18 19 20 16 C 0.000000 17 C 1.349075 0.000000 18 C 2.303854 1.497128 0.000000 19 O 2.356246 2.356247 1.409443 0.000000 20 O 2.507268 3.504982 3.404038 2.241713 0.000000 21 O 3.504983 2.507270 1.217027 2.241713 4.446385 22 H 1.090254 2.216413 3.379202 3.383060 2.926831 23 H 2.216414 1.090254 2.268275 3.383061 4.565047 21 22 23 21 O 0.000000 22 H 4.565047 0.000000 23 H 2.926834 2.760289 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1527833 0.6814541 0.5608736 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.9589350565 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000286 0.000000 0.000130 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.895128443013E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.60D-04 Max=4.88D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.41D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.66D-07 Max=4.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.53D-08 Max=7.52D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=1.97D-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 0.001180873 -0.000000435 0.000775143 2 6 0.000942359 0.000003708 0.000586858 3 6 0.000542726 -0.000003352 0.000272356 4 6 0.000539969 0.000003395 0.000270611 5 6 0.000943338 -0.000003622 0.000587421 6 6 0.001182043 0.000000667 0.000775950 7 1 0.000043871 -0.000000785 -0.000014470 8 1 0.000013326 -0.000001915 0.000039959 9 1 0.000044372 0.000000963 -0.000013727 10 1 0.000014092 0.000001631 0.000039784 11 1 0.000083809 0.000000559 0.000052693 12 1 0.000121089 0.000001122 0.000079201 13 1 0.000121373 -0.000001122 0.000079350 14 1 0.000084026 -0.000000565 0.000052826 15 6 -0.000679550 0.000002892 -0.000409008 16 6 -0.001319219 -0.000004233 -0.000935822 17 6 -0.001319071 0.000004200 -0.000935716 18 6 -0.000679564 -0.000002962 -0.000409050 19 8 -0.000390814 -0.000000057 -0.000109914 20 8 -0.000586421 0.000009356 -0.000290698 21 8 -0.000586938 -0.000009446 -0.000291114 22 1 -0.000147871 0.000004237 -0.000101328 23 1 -0.000147821 -0.000004233 -0.000101306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001319219 RMS 0.000463788 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 = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002771888 at pt 36 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.57560 # 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 1.122240 -0.722840 1.516956 2 6 0 1.837934 -1.409250 0.612097 3 6 0 2.670948 -0.762409 -0.429314 4 6 0 2.671038 0.759493 -0.431510 5 6 0 1.839799 1.409428 0.609395 6 6 0 1.123404 0.725697 1.515728 7 1 0 3.728275 1.126098 -0.311529 8 1 0 2.321067 1.125376 -1.437090 9 1 0 3.727922 -1.128832 -0.306389 10 1 0 2.322733 -1.131102 -1.434462 11 1 0 1.847170 -2.510703 0.605188 12 1 0 0.516308 -1.228933 2.284259 13 1 0 0.518635 1.234063 2.282447 14 1 0 1.850766 2.510849 0.600594 15 6 0 -1.606133 -1.136434 -0.379062 16 6 0 -0.689745 -0.674529 -1.469165 17 6 0 -0.689706 0.674510 -1.469169 18 6 0 -1.606055 1.136475 -0.379057 19 8 0 -2.155019 0.000037 0.248342 20 8 0 -1.947176 -2.223146 0.049727 21 8 0 -1.947007 2.223207 0.049753 22 1 0 -0.145300 -1.380156 -2.097118 23 1 0 -0.145232 1.380102 -2.097136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342441 0.000000 3 C 2.487575 1.482178 0.000000 4 C 2.896999 2.546886 1.521904 0.000000 5 C 2.425927 2.818680 2.546881 1.482180 0.000000 6 C 1.448538 2.425923 2.896988 2.487578 1.342441 7 H 3.681487 3.294612 2.167550 1.125409 2.120076 8 H 3.685034 3.294983 2.168354 1.125852 2.121416 9 H 3.206087 2.119977 1.125420 2.167586 3.293392 10 H 3.212278 2.121509 1.125838 2.168313 3.296190 11 H 2.133846 1.101513 2.192108 3.528128 3.920140 12 H 1.100926 2.139004 3.496226 3.996511 3.393780 13 H 2.186271 3.393777 3.996498 3.496228 2.139001 14 H 3.439072 3.920138 3.528120 2.192107 1.101511 15 C 3.348129 3.594221 4.293698 4.678834 4.396920 16 C 3.493214 3.355686 3.518987 3.798422 3.880963 17 C 3.762005 3.881068 3.800004 3.518318 3.355433 18 C 3.807297 4.395926 4.679855 4.293995 3.595198 19 O 3.587808 4.249951 4.932596 4.932525 4.251507 20 O 3.718198 3.912256 4.867268 5.518662 5.277310 21 O 4.500240 5.276056 5.519866 4.868307 3.913481 22 H 3.885904 3.357664 3.330831 3.909489 4.364356 23 H 4.369270 4.365018 3.911887 3.330292 3.356564 6 7 8 9 10 6 C 0.000000 7 H 3.206952 0.000000 8 H 3.211429 1.801977 0.000000 9 H 3.680068 2.254936 2.887764 0.000000 10 H 3.686423 2.886430 2.256480 1.801974 0.000000 11 H 3.439071 4.195861 4.197207 2.505547 2.507914 12 H 2.186272 4.754053 4.759030 4.127462 4.135412 13 H 1.100926 4.128215 4.134674 4.752353 4.760691 14 H 2.133844 2.504904 2.508561 4.194474 4.198573 15 C 3.808955 5.794784 4.653828 5.334555 4.068155 16 C 3.762676 4.909305 3.507945 4.590667 3.047078 17 C 3.492793 4.589403 3.044514 4.911164 3.512296 18 C 3.347969 5.334767 4.067167 5.795533 4.657376 19 O 3.588998 6.016196 4.913494 6.015901 4.915442 20 O 4.502588 6.599901 5.625045 5.790602 4.650537 21 O 3.717398 5.791632 4.651064 6.600593 5.628940 22 H 4.369998 4.947142 3.577191 4.274543 2.567552 23 H 3.884646 4.272818 2.565771 4.950036 3.582755 11 12 13 14 15 11 H 0.000000 12 H 2.496679 0.000000 13 H 4.312942 2.462997 0.000000 14 H 5.021556 4.312943 2.496674 0.000000 15 C 3.844823 3.406845 4.149400 5.119819 0.000000 16 C 3.756383 3.981221 4.379211 4.569981 1.497146 17 C 4.569932 4.377875 3.980931 3.756336 2.303842 18 C 5.118145 4.146424 3.406968 3.846847 2.272909 19 O 4.738003 3.576495 3.578942 4.740735 1.409425 20 O 3.845554 3.471361 4.797661 6.094139 1.217010 21 O 6.092142 4.793560 3.470262 3.848278 3.404007 22 H 3.542673 4.433628 5.143494 5.138273 2.268292 23 H 5.139124 5.142113 4.432019 3.541235 3.379196 16 17 18 19 20 16 C 0.000000 17 C 1.349038 0.000000 18 C 2.303843 1.497148 0.000000 19 O 2.356246 2.356247 1.409426 0.000000 20 O 2.507266 3.504952 3.404009 2.241694 0.000000 21 O 3.504952 2.507269 1.217010 2.241694 4.446354 22 H 1.090254 2.216381 3.379196 3.383058 2.926830 23 H 2.216382 1.090255 2.268293 3.383060 4.565022 21 22 23 21 O 0.000000 22 H 4.565022 0.000000 23 H 2.926833 2.760258 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1501699 0.6763392 0.5580232 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.4124604262 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000290 0.000000 0.000134 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.898048741457E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.60D-04 Max=4.89D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.40D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.63D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.45D-08 Max=7.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=1.91D-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 0.001139785 -0.000000953 0.000746700 2 6 0.000892962 0.000004351 0.000553868 3 6 0.000512155 -0.000003246 0.000255825 4 6 0.000509125 0.000003362 0.000253885 5 6 0.000894054 -0.000004261 0.000554544 6 6 0.001141083 0.000001159 0.000747617 7 1 0.000041068 -0.000000842 -0.000013711 8 1 0.000012845 -0.000001744 0.000037857 9 1 0.000041622 0.000001056 -0.000012887 10 1 0.000013691 0.000001422 0.000037664 11 1 0.000078549 0.000000517 0.000048986 12 1 0.000117464 0.000001138 0.000076298 13 1 0.000117783 -0.000001148 0.000076467 14 1 0.000078793 -0.000000523 0.000049143 15 6 -0.000648158 0.000003052 -0.000389305 16 6 -0.001247691 -0.000004108 -0.000876418 17 6 -0.001247531 0.000004030 -0.000876324 18 6 -0.000648146 -0.000003128 -0.000389367 19 8 -0.000376726 -0.000000047 -0.000112764 20 8 -0.000571387 0.000008095 -0.000289379 21 8 -0.000571805 -0.000008181 -0.000289793 22 1 -0.000139794 0.000004056 -0.000094464 23 1 -0.000139740 -0.000004057 -0.000094442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247691 RMS 0.000441819 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 = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002822873 at pt 36 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.83443 # 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 1.134123 -0.722831 1.524743 2 6 0 1.847168 -1.409240 0.617837 3 6 0 2.676256 -0.762404 -0.426682 4 6 0 2.676313 0.759488 -0.428899 5 6 0 1.849044 1.409418 0.615144 6 6 0 1.135302 0.725691 1.523525 7 1 0 3.733999 1.126132 -0.313127 8 1 0 2.322343 1.125322 -1.433098 9 1 0 3.733695 -1.128830 -0.307877 10 1 0 2.324130 -1.131085 -1.430471 11 1 0 1.856781 -2.510679 0.611186 12 1 0 0.530738 -1.228905 2.294038 13 1 0 0.533105 1.234037 2.292252 14 1 0 1.860409 2.510826 0.606614 15 6 0 -1.612896 -1.136425 -0.383066 16 6 0 -0.702577 -0.674512 -1.478263 17 6 0 -0.702536 0.674493 -1.478266 18 6 0 -1.612817 1.136466 -0.383062 19 8 0 -2.158068 0.000037 0.247548 20 8 0 -1.951695 -2.223136 0.047457 21 8 0 -1.951529 2.223196 0.047479 22 1 0 -0.161829 -1.380149 -2.109392 23 1 0 -0.161756 1.380094 -2.109408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342411 0.000000 3 C 2.487529 1.482162 0.000000 4 C 2.896953 2.546865 1.521894 0.000000 5 C 2.425895 2.818660 2.546860 1.482163 0.000000 6 C 1.448523 2.425892 2.896942 2.487532 1.342411 7 H 3.681818 3.294683 2.167553 1.125403 2.120141 8 H 3.684611 3.294864 2.168326 1.125852 2.121324 9 H 3.206416 2.120038 1.125415 2.167591 3.293415 10 H 3.211865 2.121421 1.125838 2.168282 3.296120 11 H 2.133828 1.101501 2.192071 3.528088 3.920107 12 H 1.100908 2.138961 3.496167 3.996446 3.393724 13 H 2.186235 3.393720 3.996433 3.496169 2.138959 14 H 3.439039 3.920105 3.528080 2.192070 1.101500 15 C 3.370001 3.612240 4.305649 4.689765 4.411662 16 C 3.520490 3.381517 3.539782 3.817645 3.903317 17 C 3.787334 3.903406 3.819259 3.539070 3.381278 18 C 3.826537 4.410659 4.690816 4.305908 3.613225 19 O 3.604482 4.262053 4.940303 4.940201 4.263617 20 O 3.735715 3.926719 4.876113 5.526429 5.288037 21 O 4.514713 5.286776 5.527661 4.877120 3.927955 22 H 3.913885 3.387432 3.356762 3.931559 4.387299 23 H 4.394161 4.387941 3.933977 3.356173 3.386349 6 7 8 9 10 6 C 0.000000 7 H 3.207316 0.000000 8 H 3.210980 1.801973 0.000000 9 H 3.680343 2.254968 2.887773 0.000000 10 H 3.686058 2.886385 2.256409 1.801970 0.000000 11 H 3.439038 4.195795 4.197183 2.505392 2.507999 12 H 2.186236 4.754407 4.758547 4.127821 4.134947 13 H 1.100908 4.128604 4.134178 4.752640 4.760277 14 H 2.133826 2.504724 2.508671 4.194353 4.198603 15 C 3.828205 5.806319 4.658773 5.347125 4.073973 16 C 3.788020 4.927786 3.520168 4.610501 3.061323 17 C 3.520088 4.609162 3.058624 4.929699 3.524642 18 C 3.369861 5.347283 4.072859 5.807100 4.662446 19 O 3.605687 6.024858 4.915783 6.024592 4.917854 20 O 4.517068 6.608686 5.627754 5.800640 4.653979 21 O 3.734938 5.801622 4.654398 6.609397 5.631767 22 H 4.394906 4.968450 3.592474 4.299271 2.589008 23 H 3.912647 4.297445 2.587094 4.971393 3.598139 11 12 13 14 15 11 H 0.000000 12 H 2.496663 0.000000 13 H 4.312887 2.462943 0.000000 14 H 5.021509 4.312888 2.496658 0.000000 15 C 3.862093 3.430832 4.169141 5.132811 0.000000 16 C 3.779896 4.007327 4.402982 4.589334 1.497164 17 C 4.589252 4.401610 4.007082 3.779885 2.303832 18 C 5.131111 4.166134 3.431006 3.864145 2.272891 19 O 4.749204 3.595567 3.598053 4.751963 1.409409 20 O 3.860694 3.492578 4.813043 6.103703 1.216995 21 O 6.101685 4.808916 3.491540 3.863448 3.403982 22 H 3.571335 4.460126 5.166369 5.158083 2.268302 23 H 5.158898 5.164954 4.458562 3.569941 3.379190 16 17 18 19 20 16 C 0.000000 17 C 1.349005 0.000000 18 C 2.303832 1.497165 0.000000 19 O 2.356246 2.356247 1.409410 0.000000 20 O 2.507260 3.504922 3.403984 2.241679 0.000000 21 O 3.504923 2.507263 1.216994 2.241678 4.446332 22 H 1.090254 2.216356 3.379191 3.383053 2.926814 23 H 2.216357 1.090255 2.268304 3.383055 4.564998 21 22 23 21 O 0.000000 22 H 4.564999 0.000000 23 H 2.926819 2.760242 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1476077 0.6712609 0.5551645 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.8692458695 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000294 0.000000 0.000138 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.900826825421E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.90D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.39D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=1.95D-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 0.001097109 -0.000001428 0.000716217 2 6 0.000846184 0.000004878 0.000522304 3 6 0.000484103 -0.000003150 0.000240507 4 6 0.000480772 0.000003335 0.000238361 5 6 0.000847389 -0.000004788 0.000523084 6 6 0.001098548 0.000001604 0.000717252 7 1 0.000038478 -0.000000882 -0.000012967 8 1 0.000012435 -0.000001604 0.000035883 9 1 0.000039091 0.000001135 -0.000012054 10 1 0.000013368 0.000001241 0.000035670 11 1 0.000073709 0.000000489 0.000045577 12 1 0.000113534 0.000001150 0.000073130 13 1 0.000113890 -0.000001170 0.000073316 14 1 0.000073980 -0.000000495 0.000045760 15 6 -0.000617836 0.000003172 -0.000369868 16 6 -0.001178577 -0.000003969 -0.000819408 17 6 -0.001178396 0.000003853 -0.000819316 18 6 -0.000617796 -0.000003256 -0.000369925 19 8 -0.000363781 -0.000000037 -0.000114996 20 8 -0.000556020 0.000007011 -0.000286163 21 8 -0.000556340 -0.000007086 -0.000286577 22 1 -0.000131951 0.000003881 -0.000087902 23 1 -0.000131893 -0.000003886 -0.000087883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178577 RMS 0.000420362 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 = 0.000000007 at pt 34 Maximum DWI gradient std dev = 0.002881149 at pt 36 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 10.09327 # 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 1.146142 -0.722823 1.532594 2 6 0 1.856381 -1.409228 0.623527 3 6 0 2.681544 -0.762399 -0.424078 4 6 0 2.681561 0.759484 -0.426320 5 6 0 1.858270 1.409408 0.620845 6 6 0 1.147337 0.725684 1.531388 7 1 0 3.739681 1.126161 -0.314718 8 1 0 2.323653 1.125275 -1.429134 9 1 0 3.739433 -1.128814 -0.309341 10 1 0 2.325581 -1.131083 -1.426508 11 1 0 1.866281 -2.510654 0.617059 12 1 0 0.545369 -1.228880 2.303916 13 1 0 0.547781 1.234013 2.302162 14 1 0 1.869946 2.510802 0.612515 15 6 0 -1.619679 -1.136417 -0.387066 16 6 0 -0.715326 -0.674498 -1.487211 17 6 0 -0.715282 0.674477 -1.487214 18 6 0 -1.619600 1.136457 -0.387062 19 8 0 -2.161170 0.000037 0.246693 20 8 0 -1.956319 -2.223129 0.045100 21 8 0 -1.956156 2.223189 0.045119 22 1 0 -0.178233 -1.380149 -2.121437 23 1 0 -0.178153 1.380091 -2.121449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342384 0.000000 3 C 2.487487 1.482146 0.000000 4 C 2.896910 2.546844 1.521884 0.000000 5 C 2.425865 2.818638 2.546839 1.482148 0.000000 6 C 1.448508 2.425862 2.896900 2.487490 1.342384 7 H 3.682084 3.294741 2.167550 1.125400 2.120192 8 H 3.684268 3.294764 2.168303 1.125849 2.121255 9 H 3.206667 2.120085 1.125413 2.167590 3.293416 10 H 3.211548 2.121358 1.125834 2.168257 3.296077 11 H 2.133810 1.101490 2.192035 3.528048 3.920072 12 H 1.100890 2.138921 3.496112 3.996385 3.393670 13 H 2.186202 3.393667 3.996373 3.496114 2.138919 14 H 3.439007 3.920070 3.528040 2.192034 1.101488 15 C 3.392038 3.630251 4.317612 4.700707 4.426425 16 C 3.547763 3.407158 3.560435 3.836747 3.925552 17 C 3.812688 3.925622 3.838398 3.559672 3.406935 18 C 3.845949 4.425409 4.701793 4.317827 3.631248 19 O 3.621379 4.274196 4.948042 4.947904 4.275771 20 O 3.753509 3.941282 4.885042 5.534270 5.298859 21 O 4.529439 5.297589 5.535534 4.886011 3.942531 22 H 3.941825 3.416918 3.382449 3.953462 4.410111 23 H 4.419053 4.410728 3.955906 3.381801 3.415853 6 7 8 9 10 6 C 0.000000 7 H 3.207606 0.000000 8 H 3.210620 1.801960 0.000000 9 H 3.680544 2.254981 2.887783 0.000000 10 H 3.685782 2.886331 2.256360 1.801956 0.000000 11 H 3.439006 4.195743 4.197151 2.505274 2.508055 12 H 2.186203 4.754691 4.758151 4.128095 4.134583 13 H 1.100890 4.128913 4.133778 4.752846 4.759962 14 H 2.133809 2.504577 2.508758 4.194235 4.198636 15 C 3.847631 5.817837 4.663799 5.359681 4.079895 16 C 3.813393 4.946130 3.532414 4.630190 3.075592 17 C 3.547384 4.628765 3.072738 4.948104 3.537030 18 C 3.391921 5.359779 4.078637 5.818653 4.667615 19 O 3.622600 6.033522 4.918150 6.033291 4.920363 20 O 4.531803 6.617525 5.630572 5.810744 4.657560 21 O 3.752758 5.811670 4.657853 6.618255 5.634722 22 H 4.419819 4.989576 3.607750 4.323767 2.610372 23 H 3.940608 4.321826 2.608306 4.992576 3.613533 11 12 13 14 15 11 H 0.000000 12 H 2.496646 0.000000 13 H 4.312836 2.462895 0.000000 14 H 5.021460 4.312837 2.496642 0.000000 15 C 3.879267 3.455050 4.189125 5.145760 0.000000 16 C 3.803172 4.033526 4.426873 4.608537 1.497178 17 C 4.608416 4.425457 4.033334 3.803203 2.303822 18 C 5.144030 4.186080 3.455284 3.881354 2.272873 19 O 4.760368 3.614935 3.617467 4.763157 1.409393 20 O 3.875833 3.514147 4.828736 6.113295 1.216979 21 O 6.111253 4.824580 3.513177 3.878623 3.403961 22 H 3.599644 4.486672 5.189332 5.177743 2.268306 23 H 5.178517 5.187877 4.485159 3.598301 3.379185 16 17 18 19 20 16 C 0.000000 17 C 1.348975 0.000000 18 C 2.303822 1.497180 0.000000 19 O 2.356244 2.356246 1.409395 0.000000 20 O 2.507250 3.504894 3.403963 2.241667 0.000000 21 O 3.504894 2.507253 1.216979 2.241666 4.446318 22 H 1.090254 2.216336 3.379186 3.383044 2.926788 23 H 2.216337 1.090254 2.268309 3.383047 4.564976 21 22 23 21 O 0.000000 22 H 4.564977 0.000000 23 H 2.926794 2.760240 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1451006 0.6662174 0.5522959 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.3292126106 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000298 0.000000 0.000142 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.903466145733E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.38D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.32D-08 Max=7.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=1.98D-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 0.001053196 -0.000001856 0.000684147 2 6 0.000801770 0.000005304 0.000492034 3 6 0.000458417 -0.000003055 0.000226346 4 6 0.000454759 0.000003310 0.000223973 5 6 0.000803101 -0.000005216 0.000492921 6 6 0.001054775 0.000002003 0.000685298 7 1 0.000036089 -0.000000905 -0.000012217 8 1 0.000012108 -0.000001490 0.000034024 9 1 0.000036769 0.000001196 -0.000011209 10 1 0.000013131 0.000001082 0.000033788 11 1 0.000069240 0.000000471 0.000042428 12 1 0.000109348 0.000001159 0.000069757 13 1 0.000109742 -0.000001189 0.000069959 14 1 0.000069537 -0.000000477 0.000042633 15 6 -0.000588559 0.000003255 -0.000350729 16 6 -0.001111913 -0.000003820 -0.000764806 17 6 -0.001111708 0.000003671 -0.000764711 18 6 -0.000588478 -0.000003339 -0.000350783 19 8 -0.000351835 -0.000000026 -0.000116632 20 8 -0.000540302 0.000006085 -0.000281270 21 8 -0.000540531 -0.000006152 -0.000281675 22 1 -0.000124358 0.000003713 -0.000081647 23 1 -0.000124296 -0.000003722 -0.000081628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111913 RMS 0.000399427 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 = 0.000000007 at pt 34 Maximum DWI gradient std dev = 0.002946035 at pt 36 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 10.35210 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.158282 -0.722814 1.540489 2 6 0 1.865586 -1.409215 0.629169 3 6 0 2.686828 -0.762394 -0.421497 4 6 0 2.686799 0.759479 -0.423768 5 6 0 1.867490 1.409396 0.626499 6 6 0 1.159497 0.725677 1.539298 7 1 0 3.745336 1.126185 -0.316297 8 1 0 2.325009 1.125235 -1.425194 9 1 0 3.745152 -1.128785 -0.310772 10 1 0 2.327101 -1.131094 -1.422568 11 1 0 1.875694 -2.510629 0.622821 12 1 0 0.560172 -1.228858 2.313861 13 1 0 0.562636 1.233993 2.312145 14 1 0 1.879401 2.510778 0.618308 15 6 0 -1.626488 -1.136409 -0.391060 16 6 0 -0.727994 -0.674486 -1.496010 17 6 0 -0.727948 0.674462 -1.496011 18 6 0 -1.626408 1.136448 -0.391056 19 8 0 -2.164334 0.000036 0.245777 20 8 0 -1.961051 -2.223126 0.042664 21 8 0 -1.960890 2.223185 0.042679 22 1 0 -0.194508 -1.380154 -2.133250 23 1 0 -0.194420 1.380094 -2.133259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342359 0.000000 3 C 2.487450 1.482132 0.000000 4 C 2.896871 2.546823 1.521875 0.000000 5 C 2.425835 2.818614 2.546818 1.482134 0.000000 6 C 1.448493 2.425832 2.896862 2.487452 1.342359 7 H 3.682296 3.294788 2.167542 1.125399 2.120231 8 H 3.683994 3.294680 2.168286 1.125844 2.121206 9 H 3.206848 2.120118 1.125413 2.167584 3.293396 10 H 3.211314 2.121314 1.125827 2.168237 3.296060 11 H 2.133794 1.101479 2.192000 3.528009 3.920036 12 H 1.100872 2.138883 3.496060 3.996328 3.393620 13 H 2.186170 3.393616 3.996316 3.496062 2.138881 14 H 3.438976 3.920033 3.528001 2.192000 1.101477 15 C 3.414218 3.648270 4.329608 4.711678 4.441220 16 C 3.575010 3.432618 3.580965 3.855745 3.947676 17 C 3.838044 3.947724 3.857438 3.580144 3.432416 18 C 3.865517 4.440189 4.712805 4.329772 3.649280 19 O 3.638485 4.286401 4.955838 4.955657 4.287989 20 O 3.771559 3.955957 4.894074 5.542203 5.309785 21 O 4.544401 5.308504 5.543502 4.894999 3.957220 22 H 3.969697 3.446127 3.407906 3.975210 4.432792 23 H 4.443923 4.433382 3.977684 3.407190 3.445083 6 7 8 9 10 6 C 0.000000 7 H 3.207834 0.000000 8 H 3.210339 1.801939 0.000000 9 H 3.680679 2.254977 2.887793 0.000000 10 H 3.685586 2.886267 2.256331 1.801934 0.000000 11 H 3.438975 4.195703 4.197113 2.505188 2.508087 12 H 2.186171 4.754916 4.757829 4.128295 4.134308 13 H 1.100872 4.129153 4.133459 4.752980 4.759732 14 H 2.133792 2.504456 2.508824 4.194120 4.198672 15 C 3.867216 5.829359 4.668918 5.372246 4.085940 16 C 3.838772 4.964355 3.544691 4.649754 3.089901 17 C 3.574657 4.648231 3.086868 4.966399 3.549472 18 C 3.414127 5.372274 4.084515 5.830213 4.672900 19 O 3.639726 6.042213 4.920611 6.042021 4.922989 20 O 4.546777 6.626432 5.633510 5.820933 4.661297 21 O 3.770837 5.821794 4.661445 6.627182 5.637819 22 H 4.444712 5.010532 3.623021 4.348049 2.631655 23 H 3.968504 4.345975 2.629416 5.013598 3.628941 11 12 13 14 15 11 H 0.000000 12 H 2.496629 0.000000 13 H 4.312787 2.462852 0.000000 14 H 5.021411 4.312788 2.496625 0.000000 15 C 3.896372 3.479457 4.209321 5.158688 0.000000 16 C 3.826232 4.059780 4.450849 4.627608 1.497191 17 C 4.627441 4.449383 4.059647 3.826313 2.303812 18 C 5.156921 4.206231 3.479759 3.898499 2.272857 19 O 4.771523 3.634568 3.637154 4.774348 1.409378 20 O 3.890996 3.536025 4.844710 6.122932 1.216965 21 O 6.120860 4.840518 3.535132 3.893827 3.403942 22 H 3.627621 4.513228 5.212348 5.197261 2.268305 23 H 5.197987 5.210845 4.511773 3.626334 3.379181 16 17 18 19 20 16 C 0.000000 17 C 1.348948 0.000000 18 C 2.303812 1.497193 0.000000 19 O 2.356242 2.356243 1.409380 0.000000 20 O 2.507237 3.504866 3.403944 2.241658 0.000000 21 O 3.504867 2.507240 1.216964 2.241657 4.446311 22 H 1.090253 2.216322 3.379181 3.383033 2.926752 23 H 2.216322 1.090253 2.268308 3.383036 4.564955 21 22 23 21 O 0.000000 22 H 4.564956 0.000000 23 H 2.926759 2.760248 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1426522 0.6612069 0.5494159 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.7922647604 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000303 0.000000 0.000146 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.905970254701E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.26D-08 Max=7.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.02D-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 0.001008365 -0.000002237 0.000650899 2 6 0.000759526 0.000005636 0.000462982 3 6 0.000434948 -0.000002960 0.000213288 4 6 0.000430926 0.000003284 0.000210663 5 6 0.000760983 -0.000005555 0.000463965 6 6 0.001010097 0.000002352 0.000652175 7 1 0.000033895 -0.000000910 -0.000011452 8 1 0.000011869 -0.000001401 0.000032265 9 1 0.000034650 0.000001243 -0.000010341 10 1 0.000012991 0.000000943 0.000032000 11 1 0.000065095 0.000000460 0.000039506 12 1 0.000104954 0.000001159 0.000066231 13 1 0.000105391 -0.000001201 0.000066451 14 1 0.000065420 -0.000000465 0.000039735 15 6 -0.000560307 0.000003304 -0.000331958 16 6 -0.001047744 -0.000003665 -0.000712636 17 6 -0.001047516 0.000003487 -0.000712535 18 6 -0.000560177 -0.000003385 -0.000332004 19 8 -0.000340754 -0.000000020 -0.000117674 20 8 -0.000524244 0.000005301 -0.000274894 21 8 -0.000524379 -0.000005357 -0.000275290 22 1 -0.000117029 0.000003551 -0.000075699 23 1 -0.000116960 -0.000003563 -0.000075679 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047744 RMS 0.000379033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 37 Maximum DWI gradient std dev = 0.003017071 at pt 71 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 10.61093 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170530 -0.722806 1.548407 2 6 0 1.874791 -1.409202 0.634764 3 6 0 2.692126 -0.762389 -0.418930 4 6 0 2.692044 0.759476 -0.421235 5 6 0 1.876713 1.409384 0.632109 6 6 0 1.171767 0.725670 1.547232 7 1 0 3.750981 1.126208 -0.317857 8 1 0 2.326427 1.125198 -1.421273 9 1 0 3.750871 -1.128743 -0.312161 10 1 0 2.328709 -1.131119 -1.418646 11 1 0 1.885039 -2.510604 0.628480 12 1 0 0.575118 -1.228839 2.323842 13 1 0 0.577644 1.233974 2.322169 14 1 0 1.888795 2.510755 0.624005 15 6 0 -1.633329 -1.136402 -0.395044 16 6 0 -0.740583 -0.674474 -1.504659 17 6 0 -0.740535 0.674449 -1.504659 18 6 0 -1.633246 1.136440 -0.395041 19 8 0 -2.167570 0.000036 0.244801 20 8 0 -1.965893 -2.223126 0.040157 21 8 0 -1.965732 2.223184 0.040168 22 1 0 -0.210654 -1.380165 -2.144833 23 1 0 -0.210558 1.380101 -2.144837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342336 0.000000 3 C 2.487416 1.482118 0.000000 4 C 2.896836 2.546802 1.521866 0.000000 5 C 2.425806 2.818588 2.546798 1.482120 0.000000 6 C 1.448478 2.425803 2.896827 2.487419 1.342336 7 H 3.682462 3.294826 2.167530 1.125400 2.120260 8 H 3.683778 3.294609 2.168273 1.125835 2.121174 9 H 3.206970 2.120141 1.125414 2.167575 3.293357 10 H 3.211153 2.121289 1.125817 2.168222 3.296066 11 H 2.133778 1.101468 2.191966 3.527972 3.919999 12 H 1.100855 2.138846 3.496011 3.996276 3.393572 13 H 2.186141 3.393568 3.996264 3.496013 2.138844 14 H 3.438945 3.919996 3.527963 2.191966 1.101466 15 C 3.436522 3.666310 4.341660 4.722699 4.456059 16 C 3.602208 3.457910 3.601392 3.874655 3.969696 17 C 3.863379 3.969718 3.876399 3.600505 3.457729 18 C 3.885222 4.455010 4.723871 4.341765 3.667335 19 O 3.655790 4.298687 4.963715 4.963487 4.300290 20 O 3.789845 3.970754 4.903229 5.550241 5.320823 21 O 4.559581 5.319529 5.551581 4.904102 3.972033 22 H 3.997475 3.475066 3.433150 3.996812 4.455344 23 H 4.468744 4.455903 3.999323 3.432357 3.474044 6 7 8 9 10 6 C 0.000000 7 H 3.208011 0.000000 8 H 3.210123 1.801910 0.000000 9 H 3.680757 2.254959 2.887805 0.000000 10 H 3.685460 2.886194 2.256319 1.801904 0.000000 11 H 3.438944 4.195676 4.197067 2.505130 2.508097 12 H 2.186142 4.755094 4.757568 4.128430 4.134108 13 H 1.100855 4.129336 4.133211 4.753051 4.759579 14 H 2.133777 2.504358 2.508874 4.194005 4.198712 15 C 3.886941 5.840903 4.674146 5.384843 4.092131 16 C 3.864134 4.982480 3.557011 4.669216 3.104268 17 C 3.601883 4.667579 3.101029 4.984604 3.561984 18 C 3.436460 5.384790 4.090512 5.841801 4.678320 19 O 3.657054 6.050958 4.923190 6.050809 4.925758 20 O 4.561972 6.635424 5.636582 5.831225 4.665211 21 O 3.789154 5.832010 4.665191 6.636196 5.641073 22 H 4.469561 5.031331 3.638291 4.372137 2.652873 23 H 3.996308 4.369909 2.650436 5.034473 3.644373 11 12 13 14 15 11 H 0.000000 12 H 2.496611 0.000000 13 H 4.312741 2.462814 0.000000 14 H 5.021362 4.312743 2.496607 0.000000 15 C 3.913431 3.504015 4.229696 5.171611 0.000000 16 C 3.849097 4.086050 4.474876 4.646560 1.497202 17 C 4.646340 4.473350 4.085985 3.849233 2.303802 18 C 5.169802 4.226552 3.504394 3.915605 2.272841 19 O 4.782694 3.654433 3.657084 4.785561 1.409364 20 O 3.906205 3.558168 4.860936 6.132627 1.216950 21 O 6.130521 4.856701 3.557362 3.909084 3.403927 22 H 3.655281 4.539756 5.235384 5.216646 2.268300 23 H 5.217317 5.233827 4.538365 3.654058 3.379177 16 17 18 19 20 16 C 0.000000 17 C 1.348923 0.000000 18 C 2.303803 1.497204 0.000000 19 O 2.356239 2.356241 1.409366 0.000000 20 O 2.507221 3.504839 3.403929 2.241652 0.000000 21 O 3.504840 2.507225 1.216950 2.241651 4.446310 22 H 1.090251 2.216311 3.379177 3.383020 2.926709 23 H 2.216311 1.090252 2.268303 3.383023 4.564936 21 22 23 21 O 0.000000 22 H 4.564937 0.000000 23 H 2.926717 2.760266 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1402660 0.6562277 0.5465231 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2582936676 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000309 0.000000 0.000150 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.908342849551E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.36D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.19D-08 Max=7.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.22D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.05D-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 0.000962932 -0.000002560 0.000616869 2 6 0.000719298 0.000005880 0.000435074 3 6 0.000413557 -0.000002858 0.000201271 4 6 0.000409135 0.000003254 0.000198372 5 6 0.000720884 -0.000005807 0.000436157 6 6 0.000964830 0.000002641 0.000618275 7 1 0.000031887 -0.000000904 -0.000010662 8 1 0.000011720 -0.000001329 0.000030596 9 1 0.000032728 0.000001280 -0.000009438 10 1 0.000012948 0.000000813 0.000030298 11 1 0.000061233 0.000000451 0.000036782 12 1 0.000100395 0.000001154 0.000062602 13 1 0.000100877 -0.000001207 0.000062839 14 1 0.000061587 -0.000000457 0.000037033 15 6 -0.000533056 0.000003320 -0.000313591 16 6 -0.000986135 -0.000003506 -0.000662921 17 6 -0.000985868 0.000003304 -0.000662812 18 6 -0.000532900 -0.000003413 -0.000313628 19 8 -0.000330413 -0.000000009 -0.000118131 20 8 -0.000507868 0.000004644 -0.000267257 21 8 -0.000507893 -0.000004676 -0.000267631 22 1 -0.000109978 0.000003395 -0.000070059 23 1 -0.000109901 -0.000003408 -0.000070037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986135 RMS 0.000359204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 35 Maximum DWI gradient std dev = 0.003090822 at pt 71 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 10.86977 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.182870 -0.722799 1.556329 2 6 0 1.884007 -1.409188 0.640312 3 6 0 2.697457 -0.762383 -0.416371 4 6 0 2.697314 0.759472 -0.418716 5 6 0 1.885949 1.409372 0.637674 6 6 0 1.184134 0.725663 1.555174 7 1 0 3.756631 1.126231 -0.319389 8 1 0 2.327925 1.125163 -1.417366 9 1 0 3.756607 -1.128689 -0.313493 10 1 0 2.330429 -1.131156 -1.414737 11 1 0 1.894334 -2.510580 0.634045 12 1 0 0.590180 -1.228822 2.333828 13 1 0 0.592777 1.233957 2.332206 14 1 0 1.898146 2.510731 0.629614 15 6 0 -1.640204 -1.136395 -0.399018 16 6 0 -0.753099 -0.674464 -1.513158 17 6 0 -0.753046 0.674436 -1.513156 18 6 0 -1.640119 1.136432 -0.399016 19 8 0 -2.170887 0.000036 0.243763 20 8 0 -1.970845 -2.223128 0.037586 21 8 0 -1.970684 2.223185 0.037594 22 1 0 -0.226672 -1.380180 -2.156185 23 1 0 -0.226565 1.380112 -2.156185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342315 0.000000 3 C 2.487385 1.482106 0.000000 4 C 2.896804 2.546782 1.521857 0.000000 5 C 2.425778 2.818562 2.546777 1.482107 0.000000 6 C 1.448463 2.425775 2.896795 2.487388 1.342315 7 H 3.682591 3.294860 2.167515 1.125403 2.120280 8 H 3.683609 3.294547 2.168265 1.125824 2.121157 9 H 3.207040 2.120155 1.125417 2.167562 3.293301 10 H 3.211056 2.121278 1.125805 2.168211 3.296094 11 H 2.133764 1.101458 2.191933 3.527935 3.919962 12 H 1.100838 2.138811 3.495965 3.996226 3.393527 13 H 2.186113 3.393523 3.996214 3.495967 2.138809 14 H 3.438915 3.919959 3.527925 2.191933 1.101456 15 C 3.458929 3.684384 4.353790 4.733790 4.470952 16 C 3.629333 3.483041 3.621740 3.893498 3.991619 17 C 3.888673 3.991612 3.895299 3.620775 3.482886 18 C 3.905046 4.469883 4.735015 4.353828 3.685428 19 O 3.673282 4.311070 4.971703 4.971418 4.312691 20 O 3.808344 3.985682 4.912524 5.558401 5.331981 21 O 4.574962 5.330670 5.559787 4.913337 3.986979 22 H 4.025136 3.503741 3.458201 4.018284 4.477769 23 H 4.493495 4.478292 4.020838 3.457320 3.502744 6 7 8 9 10 6 C 0.000000 7 H 3.208143 0.000000 8 H 3.209961 1.801876 0.000000 9 H 3.680782 2.254928 2.887822 0.000000 10 H 3.685396 2.886111 2.256322 1.801869 0.000000 11 H 3.438914 4.195662 4.197012 2.505097 2.508087 12 H 2.186115 4.755234 4.757358 4.128510 4.133974 13 H 1.100838 4.129471 4.133021 4.753067 4.759493 14 H 2.133762 2.504278 2.508911 4.193889 4.198759 15 C 3.906790 5.852491 4.679501 5.397495 4.098492 16 C 3.889458 5.000525 3.569390 4.688599 3.118717 17 C 3.629041 4.686831 3.115239 5.002742 3.574586 18 C 3.458900 5.397348 4.096650 5.853439 4.683898 19 O 3.674574 6.059779 4.925908 6.059681 4.928698 20 O 4.577372 6.644518 5.639802 5.841641 4.669326 21 O 3.807688 5.842335 4.669111 6.645313 5.644505 22 H 4.494345 5.051992 3.653569 4.396053 2.674046 23 H 4.023998 4.393646 2.671380 5.055221 3.659840 11 12 13 14 15 11 H 0.000000 12 H 2.496593 0.000000 13 H 4.312697 2.462782 0.000000 14 H 5.021314 4.312700 2.496590 0.000000 15 C 3.930466 3.528683 4.250219 5.184548 0.000000 16 C 3.871782 4.112300 4.498920 4.665409 1.497212 17 C 4.665128 4.497325 4.112312 3.871984 2.303793 18 C 5.182689 4.247010 3.529151 3.932696 2.272827 19 O 4.793905 3.674500 3.677226 4.796821 1.409350 20 O 3.921479 3.580533 4.877384 6.142394 1.216937 21 O 6.140248 4.873096 3.579825 3.924413 3.403913 22 H 3.682642 4.566221 5.258409 5.235907 2.268290 23 H 5.236514 5.256788 4.564902 3.681490 3.379174 16 17 18 19 20 16 C 0.000000 17 C 1.348901 0.000000 18 C 2.303794 1.497214 0.000000 19 O 2.356236 2.356237 1.409352 0.000000 20 O 2.507204 3.504813 3.403916 2.241648 0.000000 21 O 3.504814 2.507208 1.216936 2.241646 4.446313 22 H 1.090249 2.216304 3.379174 3.383005 2.926659 23 H 2.216304 1.090250 2.268294 3.383008 4.564918 21 22 23 21 O 0.000000 22 H 4.564919 0.000000 23 H 2.926668 2.760292 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1379448 0.6512780 0.5436163 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.7271811779 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000315 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.910587799760E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.14D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.47D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.13D-08 Max=7.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.08D-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 0.000917188 -0.000002831 0.000582397 2 6 0.000680948 0.000006041 0.000408272 3 6 0.000394113 -0.000002750 0.000190242 4 6 0.000389243 0.000003218 0.000187039 5 6 0.000682677 -0.000005979 0.000409452 6 6 0.000919263 0.000002879 0.000583942 7 1 0.000030058 -0.000000883 -0.000009847 8 1 0.000011656 -0.000001274 0.000029004 9 1 0.000030995 0.000001307 -0.000008496 10 1 0.000013004 0.000000694 0.000028668 11 1 0.000057627 0.000000444 0.000034235 12 1 0.000095715 0.000001141 0.000058917 13 1 0.000096248 -0.000001208 0.000059173 14 1 0.000058015 -0.000000450 0.000034513 15 6 -0.000506814 0.000003311 -0.000295693 16 6 -0.000927128 -0.000003351 -0.000615675 17 6 -0.000926826 0.000003124 -0.000615552 18 6 -0.000506605 -0.000003395 -0.000295717 19 8 -0.000320694 -0.000000001 -0.000118016 20 8 -0.000491212 0.000004093 -0.000258541 21 8 -0.000491128 -0.000004115 -0.000258887 22 1 -0.000103214 0.000003246 -0.000064726 23 1 -0.000103131 -0.000003261 -0.000064703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927128 RMS 0.000339969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 35 Maximum DWI gradient std dev = 0.003166473 at pt 71 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 11.12860 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195289 -0.722792 1.564236 2 6 0 1.893241 -1.409174 0.645813 3 6 0 2.702840 -0.762378 -0.413812 4 6 0 2.702626 0.759469 -0.416203 5 6 0 1.895206 1.409359 0.643194 6 6 0 1.196583 0.725656 1.563103 7 1 0 3.762305 1.126257 -0.320881 8 1 0 2.329524 1.125128 -1.413469 9 1 0 3.762381 -1.128622 -0.314751 10 1 0 2.332285 -1.131206 -1.410837 11 1 0 1.903596 -2.510555 0.639524 12 1 0 0.605330 -1.228809 2.343789 13 1 0 0.608009 1.233942 2.342227 14 1 0 1.907473 2.510707 0.635143 15 6 0 -1.647121 -1.136388 -0.402979 16 6 0 -0.765542 -0.674456 -1.521508 17 6 0 -0.765485 0.674425 -1.521504 18 6 0 -1.647033 1.136425 -0.402977 19 8 0 -2.174293 0.000036 0.242666 20 8 0 -1.975909 -2.223132 0.034960 21 8 0 -1.975746 2.223189 0.034965 22 1 0 -0.242563 -1.380199 -2.167309 23 1 0 -0.242444 1.380125 -2.167303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342296 0.000000 3 C 2.487358 1.482093 0.000000 4 C 2.896774 2.546762 1.521849 0.000000 5 C 2.425751 2.818535 2.546757 1.482095 0.000000 6 C 1.448449 2.425748 2.896765 2.487361 1.342295 7 H 3.682691 3.294891 2.167497 1.125406 2.120294 8 H 3.683479 3.294490 2.168261 1.125811 2.121151 9 H 3.207063 2.120160 1.125422 2.167547 3.293227 10 H 3.211015 2.121281 1.125791 2.168202 3.296142 11 H 2.133750 1.101448 2.191901 3.527898 3.919925 12 H 1.100822 2.138778 3.495922 3.996180 3.393484 13 H 2.186087 3.393480 3.996168 3.495924 2.138775 14 H 3.438886 3.919922 3.527889 2.191902 1.101446 15 C 3.481420 3.702504 4.366024 4.744971 4.485910 16 C 3.656365 3.508022 3.642032 3.912292 4.013453 17 C 3.913903 4.013412 3.914162 3.640978 3.507895 18 C 3.924972 4.484815 4.746258 4.365982 3.703569 19 O 3.690950 4.323568 4.979826 4.979477 4.325210 20 O 3.827035 4.000749 4.921981 5.566700 5.343264 21 O 4.590527 5.341934 5.568139 4.922722 4.002066 22 H 4.052657 3.532160 3.483081 4.039640 4.500069 23 H 4.518154 4.500551 4.042246 3.482098 3.531190 6 7 8 9 10 6 C 0.000000 7 H 3.208240 0.000000 8 H 3.209846 1.801836 0.000000 9 H 3.680761 2.254887 2.887844 0.000000 10 H 3.685387 2.886018 2.256337 1.801828 0.000000 11 H 3.438885 4.195662 4.196949 2.505088 2.508058 12 H 2.186089 4.755343 4.757189 4.128540 4.133899 13 H 1.100821 4.129567 4.132881 4.753031 4.759469 14 H 2.133748 2.504214 2.508938 4.193769 4.198813 15 C 3.926747 5.864145 4.685002 5.410227 4.105055 16 C 3.914725 5.018513 3.581844 4.707931 3.133274 17 C 3.656110 4.706011 3.129519 5.020837 3.587301 18 C 3.481429 5.409970 4.102953 5.865149 4.689659 19 O 3.692274 6.068703 4.928791 6.068664 4.931839 20 O 4.592959 6.653730 5.643185 5.852198 4.673668 21 O 3.826419 5.852787 4.673227 6.654550 5.648136 22 H 4.519042 5.072533 3.668865 4.419823 2.695198 23 H 4.051550 4.417210 2.692269 5.075863 3.675358 11 12 13 14 15 11 H 0.000000 12 H 2.496575 0.000000 13 H 4.312656 2.462753 0.000000 14 H 5.021266 4.312659 2.496572 0.000000 15 C 3.947497 3.553422 4.270858 5.197513 0.000000 16 C 3.894306 4.138492 4.522949 4.684167 1.497221 17 C 4.683816 4.521274 4.138594 3.894582 2.303785 18 C 5.195597 4.267574 3.553992 3.949792 2.272813 19 O 4.805179 3.694737 3.697551 4.808152 1.409337 20 O 3.936835 3.603077 4.894024 6.152244 1.216924 21 O 6.150050 4.889674 3.602479 3.939832 3.403902 22 H 3.709719 4.592586 5.281394 5.255050 2.268278 23 H 5.255584 5.279698 4.591350 3.708648 3.379171 16 17 18 19 20 16 C 0.000000 17 C 1.348880 0.000000 18 C 2.303785 1.497222 0.000000 19 O 2.356232 2.356233 1.409339 0.000000 20 O 2.507185 3.504788 3.403905 2.241646 0.000000 21 O 3.504789 2.507189 1.216923 2.241644 4.446321 22 H 1.090248 2.216301 3.379171 3.382988 2.926604 23 H 2.216300 1.090248 2.268283 3.382992 4.564901 21 22 23 21 O 0.000000 22 H 4.564903 0.000000 23 H 2.926615 2.760324 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1356915 0.6463561 0.5406942 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.1988016411 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000322 0.000000 0.000156 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.912709162565E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=8.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.56D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.45D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.08D-08 Max=7.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=2.11D-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 0.000871405 -0.000003039 0.000547806 2 6 0.000644378 0.000006123 0.000382540 3 6 0.000376490 -0.000002630 0.000180147 4 6 0.000371115 0.000003173 0.000176599 5 6 0.000646264 -0.000006074 0.000383819 6 6 0.000873681 0.000003053 0.000549508 7 1 0.000028399 -0.000000848 -0.000009004 8 1 0.000011676 -0.000001233 0.000027482 9 1 0.000029448 0.000001324 -0.000007514 10 1 0.000013154 0.000000581 0.000027102 11 1 0.000054250 0.000000437 0.000031848 12 1 0.000090949 0.000001120 0.000055215 13 1 0.000091540 -0.000001202 0.000055491 14 1 0.000054675 -0.000000442 0.000032153 15 6 -0.000481573 0.000003275 -0.000278304 16 6 -0.000870770 -0.000003198 -0.000570905 17 6 -0.000870426 0.000002948 -0.000570764 18 6 -0.000481306 -0.000003351 -0.000278311 19 8 -0.000311480 0.000000009 -0.000117347 20 8 -0.000474329 0.000003639 -0.000248939 21 8 -0.000474129 -0.000003650 -0.000249250 22 1 -0.000096750 0.000003103 -0.000059698 23 1 -0.000096659 -0.000003119 -0.000059673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873681 RMS 0.000321354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 37 Maximum DWI gradient std dev = 0.003241969 at pt 71 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 11.38743 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207772 -0.722785 1.572107 2 6 0 1.902502 -1.409160 0.651265 3 6 0 2.708297 -0.762372 -0.411244 4 6 0 2.707999 0.759467 -0.413690 5 6 0 1.904494 1.409346 0.648669 6 6 0 1.209101 0.725649 1.571001 7 1 0 3.768020 1.126286 -0.322320 8 1 0 2.331245 1.125090 -1.409577 9 1 0 3.768212 -1.128541 -0.315918 10 1 0 2.334308 -1.131270 -1.406941 11 1 0 1.912838 -2.510531 0.644920 12 1 0 0.620538 -1.228797 2.353696 13 1 0 0.623313 1.233929 2.352203 14 1 0 1.916791 2.510684 0.640599 15 6 0 -1.654083 -1.136382 -0.406925 16 6 0 -0.777920 -0.674448 -1.529709 17 6 0 -0.777857 0.674413 -1.529704 18 6 0 -1.653990 1.136418 -0.406922 19 8 0 -2.177799 0.000037 0.241509 20 8 0 -1.981086 -2.223137 0.032287 21 8 0 -1.980920 2.223194 0.032288 22 1 0 -0.258331 -1.380221 -2.178206 23 1 0 -0.258198 1.380141 -2.178194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342278 0.000000 3 C 2.487333 1.482082 0.000000 4 C 2.896747 2.546742 1.521840 0.000000 5 C 2.425726 2.818508 2.546738 1.482084 0.000000 6 C 1.448436 2.425722 2.896738 2.487336 1.342277 7 H 3.682770 3.294923 2.167475 1.125411 2.120301 8 H 3.683379 3.294437 2.168260 1.125796 2.121155 9 H 3.207044 2.120157 1.125428 2.167530 3.293137 10 H 3.211024 2.121295 1.125774 2.168197 3.296211 11 H 2.133736 1.101438 2.191871 3.527863 3.919888 12 H 1.100805 2.138745 3.495881 3.996137 3.393444 13 H 2.186063 3.393439 3.996125 3.495882 2.138743 14 H 3.438858 3.919885 3.527853 2.191871 1.101436 15 C 3.503975 3.720681 4.378386 4.756264 4.500942 16 C 3.683283 3.532861 3.662295 3.931061 4.035205 17 C 3.939051 4.035124 3.933011 3.661136 3.532767 18 C 3.944981 4.499818 4.757623 4.378252 3.721770 19 O 3.708781 4.336195 4.988115 4.987689 4.337862 20 O 3.845896 4.015961 4.931619 5.575154 5.354679 21 O 4.606256 5.353325 5.576655 4.932277 4.017302 22 H 4.080016 3.560329 3.507816 4.060898 4.522247 23 H 4.542700 4.522683 4.063566 3.506713 3.559388 6 7 8 9 10 6 C 0.000000 7 H 3.208309 0.000000 8 H 3.209768 1.801791 0.000000 9 H 3.680698 2.254836 2.887874 0.000000 10 H 3.685428 2.885913 2.256363 1.801782 0.000000 11 H 3.438857 4.195676 4.196875 2.505098 2.508014 12 H 2.186065 4.755431 4.757050 4.128528 4.133874 13 H 1.100805 4.129630 4.132780 4.752949 4.759499 14 H 2.133735 2.504161 2.508957 4.193644 4.198877 15 C 3.946793 5.875886 4.690673 5.423065 4.111852 16 C 3.939915 5.036467 3.594395 4.727241 3.147971 17 C 3.683069 4.725142 3.143892 5.038915 3.600158 18 C 3.504027 5.422680 4.109446 5.876955 4.695633 19 O 3.710142 6.077755 4.931867 6.077785 4.935216 20 O 4.608718 6.663078 5.646751 5.862919 4.678267 21 O 3.845324 5.863384 4.677561 6.663925 5.651991 22 H 4.543633 5.092975 3.684193 4.443479 2.716358 23 H 4.078945 4.440624 2.713123 5.096424 3.690949 11 12 13 14 15 11 H 0.000000 12 H 2.496557 0.000000 13 H 4.312618 2.462728 0.000000 14 H 5.021219 4.312621 2.496554 0.000000 15 C 3.964541 3.578193 4.291584 5.210522 0.000000 16 C 3.916681 4.164592 4.546933 4.702847 1.497228 17 C 4.702414 4.545163 4.164797 3.917044 2.303776 18 C 5.208539 4.288209 3.578881 3.966912 2.272800 19 O 4.816535 3.715112 3.718030 4.819574 1.409324 20 O 3.952285 3.625755 4.910825 6.162188 1.216911 21 O 6.159937 4.906400 3.625283 3.955356 3.403893 22 H 3.736524 4.618817 5.304307 5.274084 2.268264 23 H 5.274533 5.302524 4.617676 3.735545 3.379169 16 17 18 19 20 16 C 0.000000 17 C 1.348861 0.000000 18 C 2.303777 1.497230 0.000000 19 O 2.356227 2.356229 1.409326 0.000000 20 O 2.507165 3.504764 3.403896 2.241645 0.000000 21 O 3.504765 2.507170 1.216910 2.241643 4.446331 22 H 1.090246 2.216300 3.379169 3.382971 2.926546 23 H 2.216299 1.090246 2.268268 3.382975 4.564886 21 22 23 21 O 0.000000 22 H 4.564887 0.000000 23 H 2.926558 2.760362 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1335087 0.6414606 0.5377557 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.6730260083 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000329 0.000000 0.000159 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.914711175831E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.25D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=8.14D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.78D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.02D-08 Max=7.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.15D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.06D-09 Max=2.13D-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 0.000825837 -0.000003187 0.000513378 2 6 0.000609505 0.000006126 0.000357861 3 6 0.000360570 -0.000002493 0.000170930 4 6 0.000354625 0.000003119 0.000166997 5 6 0.000611561 -0.000006093 0.000359247 6 6 0.000828337 0.000003168 0.000515248 7 1 0.000026903 -0.000000802 -0.000008140 8 1 0.000011768 -0.000001203 0.000026022 9 1 0.000028080 0.000001334 -0.000006491 10 1 0.000013395 0.000000469 0.000025588 11 1 0.000051082 0.000000429 0.000029608 12 1 0.000086134 0.000001090 0.000051533 13 1 0.000086787 -0.000001188 0.000051828 14 1 0.000051545 -0.000000434 0.000029939 15 6 -0.000457327 0.000003213 -0.000261460 16 6 -0.000817090 -0.000003050 -0.000528600 17 6 -0.000816710 0.000002780 -0.000528445 18 6 -0.000457005 -0.000003290 -0.000261445 19 8 -0.000302674 0.000000020 -0.000116141 20 8 -0.000457282 0.000003270 -0.000238635 21 8 -0.000456955 -0.000003260 -0.000238905 22 1 -0.000090592 0.000002966 -0.000054971 23 1 -0.000090491 -0.000002983 -0.000054946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828337 RMS 0.000303387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 39 Maximum DWI gradient std dev = 0.003314502 at pt 71 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 = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 11.64627 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220304 -0.722779 1.579926 2 6 0 1.911796 -1.409146 0.656668 3 6 0 2.713849 -0.762365 -0.408658 4 6 0 2.713453 0.759465 -0.411169 5 6 0 1.913819 1.409333 0.654099 6 6 0 1.221674 0.725642 1.578850 7 1 0 3.773795 1.126323 -0.323693 8 1 0 2.333114 1.125048 -1.405689 9 1 0 3.774123 -1.128446 -0.316971 10 1 0 2.336531 -1.131348 -1.403047 11 1 0 1.922075 -2.510508 0.650236 12 1 0 0.635774 -1.228788 2.363518 13 1 0 0.638661 1.233916 2.362106 14 1 0 1.926115 2.510662 0.645985 15 6 0 -1.661096 -1.136377 -0.410853 16 6 0 -0.790235 -0.674442 -1.537764 17 6 0 -0.790166 0.674403 -1.537755 18 6 0 -1.660998 1.136411 -0.410850 19 8 0 -2.181412 0.000037 0.240294 20 8 0 -1.986376 -2.223144 0.029573 21 8 0 -1.986205 2.223201 0.029571 22 1 0 -0.273978 -1.380245 -2.188879 23 1 0 -0.273828 1.380159 -2.188859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342261 0.000000 3 C 2.487310 1.482070 0.000000 4 C 2.896722 2.546723 1.521832 0.000000 5 C 2.425701 2.818481 2.546719 1.482073 0.000000 6 C 1.448423 2.425698 2.896713 2.487313 1.342261 7 H 3.682834 3.294958 2.167452 1.125416 2.120303 8 H 3.683301 3.294382 2.168261 1.125779 2.121167 9 H 3.206989 2.120148 1.125434 2.167510 3.293028 10 H 3.211077 2.121319 1.125756 2.168194 3.296300 11 H 2.133724 1.101429 2.191841 3.527829 3.919852 12 H 1.100789 2.138714 3.495842 3.996096 3.393405 13 H 2.186041 3.393401 3.996084 3.495844 2.138712 14 H 3.438831 3.919848 3.527819 2.191841 1.101427 15 C 3.526574 3.738925 4.390904 4.767693 4.516057 16 C 3.710066 3.557568 3.682556 3.949827 4.056881 17 C 3.964094 4.056755 3.951871 3.681274 3.557510 18 C 3.965057 4.514898 4.769135 4.390662 3.740042 19 O 3.726761 4.348967 4.996597 4.996083 4.350663 20 O 3.864904 4.031325 4.941461 5.583780 5.366231 21 O 4.622131 5.364849 5.585353 4.942020 4.032691 22 H 4.107192 3.588255 3.532432 4.082077 4.544307 23 H 4.567113 4.544689 4.084819 3.531189 3.587347 6 7 8 9 10 6 C 0.000000 7 H 3.208355 0.000000 8 H 3.209719 1.801743 0.000000 9 H 3.680595 2.254779 2.887914 0.000000 10 H 3.685516 2.885794 2.256399 1.801733 0.000000 11 H 3.438830 4.195705 4.196790 2.505129 2.507953 12 H 2.186042 4.755505 4.756934 4.128477 4.133894 13 H 1.100789 4.129669 4.132711 4.752824 4.759581 14 H 2.133722 2.504116 2.508972 4.193510 4.198953 15 C 3.966913 5.887737 4.696536 5.436036 4.118919 16 C 3.965009 5.054413 3.607064 4.746559 3.162843 17 C 3.709900 4.744251 3.158385 5.057007 3.613186 18 C 3.526675 5.435501 4.116158 5.888882 4.701853 19 O 3.728167 6.086961 4.935165 6.087070 4.938867 20 O 4.624628 6.672578 5.650518 5.873824 4.683155 21 O 3.864380 5.874142 4.682139 6.673456 5.656097 22 H 4.568098 5.113342 3.699568 4.467054 2.737561 23 H 4.106161 4.463915 2.733969 5.116931 3.706635 11 12 13 14 15 11 H 0.000000 12 H 2.496539 0.000000 13 H 4.312582 2.462707 0.000000 14 H 5.021173 4.312585 2.496536 0.000000 15 C 3.981614 3.602955 4.312363 5.223588 0.000000 16 C 3.938922 4.190561 4.570838 4.721461 1.497234 17 C 4.720933 4.568958 4.190886 3.939384 2.303769 18 C 5.221525 4.308880 3.603779 3.984073 2.272788 19 O 4.827990 3.735590 3.738630 4.831107 1.409311 20 O 3.967844 3.648522 4.927757 6.172233 1.216899 21 O 6.169917 4.923242 3.648195 3.971001 3.403885 22 H 3.763073 4.644880 5.327121 5.293016 2.268247 23 H 5.293367 5.325235 4.643846 3.762197 3.379167 16 17 18 19 20 16 C 0.000000 17 C 1.348844 0.000000 18 C 2.303769 1.497236 0.000000 19 O 2.356223 2.356225 1.409314 0.000000 20 O 2.507145 3.504741 3.403888 2.241645 0.000000 21 O 3.504742 2.507149 1.216898 2.241644 4.446344 22 H 1.090244 2.216301 3.379167 3.382952 2.926485 23 H 2.216300 1.090244 2.268252 3.382957 4.564871 21 22 23 21 O 0.000000 22 H 4.564873 0.000000 23 H 2.926498 2.760404 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1313986 0.6365898 0.5347998 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.1497238625 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000337 0.000000 0.000162 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=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.916598247755E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=8.26D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.78D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.43D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.97D-08 Max=6.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.15D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.03D-09 Max=2.15D-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 0.000780715 -0.000003284 0.000479361 2 6 0.000576251 0.000006058 0.000334221 3 6 0.000346245 -0.000002339 0.000162539 4 6 0.000339648 0.000003055 0.000158164 5 6 0.000578504 -0.000006042 0.000335725 6 6 0.000783468 0.000003231 0.000481417 7 1 0.000025562 -0.000000743 -0.000007256 8 1 0.000011926 -0.000001185 0.000024616 9 1 0.000026885 0.000001337 -0.000005427 10 1 0.000013720 0.000000357 0.000024123 11 1 0.000048100 0.000000417 0.000027497 12 1 0.000081298 0.000001052 0.000047898 13 1 0.000082026 -0.000001167 0.000048219 14 1 0.000048611 -0.000000423 0.000027862 15 6 -0.000434071 0.000003133 -0.000245201 16 6 -0.000766121 -0.000002909 -0.000488747 17 6 -0.000765684 0.000002617 -0.000488565 18 6 -0.000433691 -0.000003206 -0.000245159 19 8 -0.000294180 0.000000033 -0.000114417 20 8 -0.000440150 0.000002967 -0.000227796 21 8 -0.000439682 -0.000002943 -0.000228018 22 1 -0.000084746 0.000002835 -0.000050542 23 1 -0.000084633 -0.000002853 -0.000050515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783468 RMS 0.000286093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 46 Maximum DWI gradient std dev = 0.003382168 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 11.90510 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232868 -0.722774 1.587671 2 6 0 1.921130 -1.409131 0.662018 3 6 0 2.719520 -0.762359 -0.406045 4 6 0 2.719008 0.759463 -0.408632 5 6 0 1.923188 1.409321 0.659480 6 6 0 1.234287 0.725635 1.586632 7 1 0 3.779649 1.126369 -0.324984 8 1 0 2.335155 1.124998 -1.401799 9 1 0 3.780138 -1.128335 -0.317883 10 1 0 2.338990 -1.131441 -1.399149 11 1 0 1.931315 -2.510485 0.655476 12 1 0 0.651008 -1.228782 2.373226 13 1 0 0.654025 1.233905 2.371910 14 1 0 1.935457 2.510640 0.651305 15 6 0 -1.668164 -1.136372 -0.414761 16 6 0 -0.802494 -0.674436 -1.545672 17 6 0 -0.802417 0.674392 -1.545660 18 6 0 -1.668059 1.136405 -0.414757 19 8 0 -2.185140 0.000038 0.239023 20 8 0 -1.991779 -2.223151 0.026827 21 8 0 -1.991602 2.223208 0.026823 22 1 0 -0.289510 -1.380272 -2.199331 23 1 0 -0.289340 1.380178 -2.199302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342246 0.000000 3 C 2.487289 1.482060 0.000000 4 C 2.896699 2.546704 1.521824 0.000000 5 C 2.425677 2.818454 2.546700 1.482062 0.000000 6 C 1.448410 2.425674 2.896689 2.487292 1.342245 7 H 3.682889 3.295000 2.167426 1.125422 2.120301 8 H 3.683236 3.294323 2.168266 1.125761 2.121186 9 H 3.206899 2.120133 1.125442 2.167490 3.292901 10 H 3.211170 2.121351 1.125736 2.168192 3.296410 11 H 2.133712 1.101420 2.191812 3.527796 3.919816 12 H 1.100774 2.138685 3.495804 3.996058 3.393369 13 H 2.186019 3.393365 3.996045 3.495807 2.138682 14 H 3.438805 3.919812 3.527785 2.191812 1.101418 15 C 3.549195 3.757243 4.403605 4.779279 4.531264 16 C 3.736693 3.582150 3.702845 3.968615 4.078490 17 C 3.989013 4.078311 3.970771 3.701419 3.582135 18 C 3.985178 4.530063 4.780819 4.403235 3.758394 19 O 3.744875 4.361896 5.005303 5.004683 4.363625 20 O 3.884034 4.046845 4.951529 5.592596 5.377924 21 O 4.638132 5.376507 5.594252 4.951971 4.048240 22 H 4.134165 3.615947 3.556958 4.103199 4.566252 23 H 4.591371 4.566572 4.106029 3.555551 3.615075 6 7 8 9 10 6 C 0.000000 7 H 3.208385 0.000000 8 H 3.209692 1.801692 0.000000 9 H 3.680454 2.254715 2.887967 0.000000 10 H 3.685647 2.885660 2.256444 1.801680 0.000000 11 H 3.438804 4.195753 4.196689 2.505177 2.507877 12 H 2.186021 4.755572 4.756832 4.128391 4.133954 13 H 1.100773 4.129688 4.132667 4.752656 4.759712 14 H 2.133710 2.504075 2.508984 4.193365 4.199043 15 C 3.987087 5.899722 4.702616 5.449168 4.126297 16 C 3.989988 5.072377 3.619876 4.765921 3.177931 17 C 3.736582 4.763367 3.173027 5.075142 3.626422 18 C 3.549352 5.448457 4.123118 5.900955 4.708354 19 O 3.746334 6.096346 4.938715 6.096549 4.942834 20 O 4.640671 6.682248 5.654506 5.884936 4.688369 21 O 3.883566 5.885080 4.686988 6.683161 5.660485 22 H 4.592419 5.133661 3.715010 4.490584 2.758843 23 H 4.133178 4.487111 2.754833 5.137414 3.722445 11 12 13 14 15 11 H 0.000000 12 H 2.496521 0.000000 13 H 4.312548 2.462689 0.000000 14 H 5.021128 4.312551 2.496518 0.000000 15 C 3.998730 3.627667 4.333164 5.236724 0.000000 16 C 3.961040 4.216364 4.594634 4.740021 1.497240 17 C 4.739381 4.592623 4.216828 3.961618 2.303762 18 C 5.234567 4.329553 3.628649 4.001292 2.272777 19 O 4.839562 3.756135 3.759321 4.842770 1.409299 20 O 3.983520 3.671333 4.944788 6.182389 1.216888 21 O 6.179994 4.940165 3.671171 3.986777 3.403878 22 H 3.789375 4.670739 5.349805 5.311855 2.268229 23 H 5.312092 5.347798 4.669830 3.788619 3.379166 16 17 18 19 20 16 C 0.000000 17 C 1.348829 0.000000 18 C 2.303762 1.497242 0.000000 19 O 2.356218 2.356220 1.409303 0.000000 20 O 2.507124 3.504719 3.403882 2.241647 0.000000 21 O 3.504720 2.507129 1.216887 2.241645 4.446359 22 H 1.090242 2.216304 3.379166 3.382934 2.926422 23 H 2.216303 1.090242 2.268235 3.382939 4.564858 21 22 23 21 O 0.000000 22 H 4.564860 0.000000 23 H 2.926436 2.760449 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1293635 0.6317425 0.5318258 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.6287667737 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000345 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.918374937519E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.34D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=8.37D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.42D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.92D-08 Max=6.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.14D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-09 Max=2.17D-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 0.000736240 -0.000003317 0.000445969 2 6 0.000544563 0.000005916 0.000311605 3 6 0.000333407 -0.000002162 0.000154926 4 6 0.000326067 0.000002977 0.000150051 5 6 0.000547041 -0.000005920 0.000313237 6 6 0.000739287 0.000003230 0.000448242 7 1 0.000024367 -0.000000670 -0.000006362 8 1 0.000012137 -0.000001177 0.000023260 9 1 0.000025860 0.000001335 -0.000004327 10 1 0.000014123 0.000000241 0.000022696 11 1 0.000045292 0.000000403 0.000025510 12 1 0.000076472 0.000001003 0.000044341 13 1 0.000077281 -0.000001137 0.000044686 14 1 0.000045854 -0.000000409 0.000025910 15 6 -0.000411808 0.000003034 -0.000229552 16 6 -0.000717847 -0.000002776 -0.000451306 17 6 -0.000717365 0.000002463 -0.000451105 18 6 -0.000411350 -0.000003100 -0.000229483 19 8 -0.000285914 0.000000042 -0.000112201 20 8 -0.000423014 0.000002729 -0.000216578 21 8 -0.000422392 -0.000002688 -0.000216742 22 1 -0.000079214 0.000002710 -0.000046403 23 1 -0.000079089 -0.000002728 -0.000046373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739287 RMS 0.000269493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 43 Maximum DWI gradient std dev = 0.003440495 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 12.16394 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245448 -0.722769 1.595324 2 6 0 1.930509 -1.409117 0.667313 3 6 0 2.725335 -0.762352 -0.403396 4 6 0 2.724685 0.759462 -0.406074 5 6 0 1.932609 1.409308 0.664811 6 6 0 1.246923 0.725628 1.594327 7 1 0 3.785601 1.126427 -0.326177 8 1 0 2.337398 1.124937 -1.397907 9 1 0 3.786279 -1.128206 -0.318628 10 1 0 2.341727 -1.131552 -1.395247 11 1 0 1.940569 -2.510463 0.660639 12 1 0 0.666204 -1.228777 2.382789 13 1 0 0.669377 1.233894 2.381585 14 1 0 1.944831 2.510619 0.656563 15 6 0 -1.675292 -1.136367 -0.418647 16 6 0 -0.814702 -0.674432 -1.553435 17 6 0 -0.814616 0.674382 -1.553420 18 6 0 -1.675178 1.136400 -0.418642 19 8 0 -2.188990 0.000038 0.237699 20 8 0 -1.997297 -2.223159 0.024057 21 8 0 -1.997110 2.223216 0.024050 22 1 0 -0.304932 -1.380300 -2.209565 23 1 0 -0.304740 1.380197 -2.209526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342232 0.000000 3 C 2.487270 1.482049 0.000000 4 C 2.896678 2.546686 1.521817 0.000000 5 C 2.425654 2.818427 2.546682 1.482052 0.000000 6 C 1.448398 2.425651 2.896667 2.487273 1.342231 7 H 3.682943 3.295053 2.167398 1.125429 2.120296 8 H 3.683179 3.294256 2.168273 1.125742 2.121209 9 H 3.206776 2.120112 1.125450 2.167469 3.292753 10 H 3.211300 2.121390 1.125714 2.168192 3.296542 11 H 2.133700 1.101411 2.191784 3.527764 3.919781 12 H 1.100758 2.138656 3.495769 3.996022 3.393335 13 H 2.186000 3.393330 3.996008 3.495771 2.138653 14 H 3.438780 3.919777 3.527752 2.191784 1.101410 15 C 3.571816 3.775646 4.416518 4.791046 4.546569 16 C 3.763143 3.606615 3.723195 3.987449 4.100038 17 C 4.013787 4.099797 3.989739 3.721598 3.606648 18 C 4.005325 4.545320 4.792703 4.415997 3.776834 19 O 3.763105 4.374992 5.014262 5.013518 4.376762 20 O 3.903261 4.062524 4.961846 5.601620 5.389762 21 O 4.654236 5.388304 5.603375 4.962149 4.063953 22 H 4.160914 3.643412 3.581427 4.124287 4.588087 23 H 4.615456 4.588334 4.127223 3.579827 3.642580 6 7 8 9 10 6 C 0.000000 7 H 3.208405 0.000000 8 H 3.209681 1.801638 0.000000 9 H 3.680275 2.254646 2.888036 0.000000 10 H 3.685820 2.885508 2.256495 1.801625 0.000000 11 H 3.438779 4.195821 4.196572 2.505243 2.507785 12 H 2.186002 4.755641 4.756734 4.128273 4.134052 13 H 1.100758 4.129694 4.132641 4.752446 4.759889 14 H 2.133699 2.504036 2.508998 4.193206 4.199150 15 C 4.007298 5.911864 4.708941 5.462493 4.134031 16 C 4.014832 5.090388 3.632857 4.785362 3.193278 17 C 3.763095 4.782517 3.187848 5.093356 3.639907 18 C 3.572038 5.461571 4.130358 5.913202 4.715176 19 O 3.764628 6.105935 4.942549 6.106249 4.947161 20 O 4.656829 6.692107 5.658737 5.896279 4.693948 21 O 3.902857 5.896215 4.692136 6.693060 5.665190 22 H 4.616577 5.153959 3.730537 4.514112 2.780250 23 H 4.159978 4.510243 2.775747 5.157908 3.738411 11 12 13 14 15 11 H 0.000000 12 H 2.496503 0.000000 13 H 4.312515 2.462673 0.000000 14 H 5.021085 4.312519 2.496500 0.000000 15 C 4.015899 3.652285 4.353953 5.249940 0.000000 16 C 3.983046 4.241963 4.618288 4.758536 1.497245 17 C 4.757766 4.616123 4.242588 3.983760 2.303755 18 C 5.247673 4.350189 3.653452 4.018583 2.272767 19 O 4.851263 3.776709 3.780067 4.854579 1.409288 20 O 3.999321 3.694137 4.961885 6.192664 1.216877 21 O 6.190176 4.957131 3.694168 4.002695 3.403873 22 H 3.815444 4.696358 5.372332 5.330607 2.268210 23 H 5.330712 5.370180 4.695594 3.814825 3.379165 16 17 18 19 20 16 C 0.000000 17 C 1.348814 0.000000 18 C 2.303755 1.497247 0.000000 19 O 2.356213 2.356215 1.409292 0.000000 20 O 2.507103 3.504698 3.403876 2.241650 0.000000 21 O 3.504699 2.507108 1.216876 2.241648 4.446375 22 H 1.090240 2.216309 3.379166 3.382914 2.926359 23 H 2.216307 1.090240 2.268217 3.382920 4.564846 21 22 23 21 O 0.000000 22 H 4.564848 0.000000 23 H 2.926373 2.760498 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1274054 0.6269173 0.5288327 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.1100316315 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000354 0.000000 0.000168 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.920045930944E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=8.47D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.87D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.14D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.84D-09 Max=2.18D-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 0.000692597 -0.000003298 0.000413383 2 6 0.000514388 0.000005705 0.000290005 3 6 0.000321962 -0.000001967 0.000148043 4 6 0.000313758 0.000002889 0.000142587 5 6 0.000517127 -0.000005729 0.000291780 6 6 0.000695980 0.000003176 0.000415900 7 1 0.000023307 -0.000000586 -0.000005464 8 1 0.000012391 -0.000001177 0.000021950 9 1 0.000024996 0.000001332 -0.000003192 10 1 0.000014596 0.000000118 0.000021305 11 1 0.000042645 0.000000386 0.000023637 12 1 0.000071677 0.000000945 0.000040882 13 1 0.000072585 -0.000001100 0.000041258 14 1 0.000043267 -0.000000392 0.000024078 15 6 -0.000390502 0.000002971 -0.000214534 16 6 -0.000672276 -0.000002654 -0.000416231 17 6 -0.000671741 0.000002320 -0.000416007 18 6 -0.000389976 -0.000003034 -0.000214438 19 8 -0.000277802 0.000000054 -0.000109533 20 8 -0.000405967 0.000002512 -0.000205125 21 8 -0.000405166 -0.000002454 -0.000205219 22 1 -0.000073993 0.000002592 -0.000042548 23 1 -0.000073854 -0.000002609 -0.000042516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695980 RMS 0.000253605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.003487356 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 12.42277 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258026 -0.722765 1.602864 2 6 0 1.939938 -1.409104 0.672549 3 6 0 2.731318 -0.762345 -0.400700 4 6 0 2.730504 0.759462 -0.403486 5 6 0 1.942087 1.409296 0.670090 6 6 0 1.259568 0.725620 1.601918 7 1 0 3.791671 1.126503 -0.327254 8 1 0 2.339869 1.124862 -1.394010 9 1 0 3.792576 -1.128055 -0.319172 10 1 0 2.344786 -1.131683 -1.391337 11 1 0 1.949844 -2.510441 0.665723 12 1 0 0.681328 -1.228774 2.392175 13 1 0 0.684685 1.233883 2.391104 14 1 0 1.954248 2.510598 0.661760 15 6 0 -1.682485 -1.136363 -0.422508 16 6 0 -0.826867 -0.674428 -1.561056 17 6 0 -0.826770 0.674373 -1.561036 18 6 0 -1.682360 1.136394 -0.422500 19 8 0 -2.192968 0.000039 0.236325 20 8 0 -2.002928 -2.223166 0.021269 21 8 0 -2.002728 2.223225 0.021262 22 1 0 -0.320252 -1.380330 -2.219585 23 1 0 -0.320032 1.380217 -2.219534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342219 0.000000 3 C 2.487252 1.482040 0.000000 4 C 2.896658 2.546669 1.521809 0.000000 5 C 2.425632 2.818401 2.546664 1.482042 0.000000 6 C 1.448386 2.425629 2.896647 2.487256 1.342218 7 H 3.683003 3.295121 2.167369 1.125436 2.120289 8 H 3.683119 3.294175 2.168282 1.125723 2.121236 9 H 3.206622 2.120086 1.125459 2.167447 3.292582 10 H 3.211464 2.121436 1.125691 2.168192 3.296698 11 H 2.133689 1.101403 2.191757 3.527733 3.919747 12 H 1.100743 2.138628 3.495735 3.995988 3.393302 13 H 2.185981 3.393298 3.995972 3.495738 2.138625 14 H 3.438756 3.919743 3.527721 2.191758 1.101401 15 C 3.594412 3.794138 4.429675 4.803018 4.561981 16 C 3.789393 3.630970 3.743639 4.006357 4.121531 17 C 4.038395 4.121219 4.008806 3.741839 3.631061 18 C 4.025475 4.560673 4.804814 4.428974 3.795372 19 O 3.781433 4.388267 5.023507 5.022615 4.390084 20 O 3.922559 4.078364 4.972438 5.610870 5.401749 21 O 4.670422 5.400241 5.612742 4.972575 4.079832 22 H 4.187418 3.670658 3.605874 4.145363 4.609817 23 H 4.639346 4.609980 4.148429 3.604045 3.669871 6 7 8 9 10 6 C 0.000000 7 H 3.208420 0.000000 8 H 3.209678 1.801583 0.000000 9 H 3.680058 2.254572 2.888125 0.000000 10 H 3.686034 2.885334 2.256552 1.801568 0.000000 11 H 3.438755 4.195914 4.196433 2.505328 2.507678 12 H 2.185983 4.755718 4.756633 4.128124 4.134184 13 H 1.100743 4.129693 4.132627 4.752192 4.760115 14 H 2.133688 2.503996 2.509016 4.193027 4.199279 15 C 4.027525 5.924189 4.715537 5.476042 4.142169 16 C 4.039523 5.108474 3.646034 4.804925 3.208935 17 C 3.789421 4.801733 3.202880 5.111685 3.653683 18 C 3.594711 5.474869 4.137910 5.925650 4.722365 19 O 3.783030 6.115754 4.946699 6.116200 4.951898 20 O 4.673079 6.702173 5.663232 5.907879 4.699937 21 O 3.922228 5.907565 4.697611 6.703172 5.670249 22 H 4.640554 5.174267 3.746172 4.537683 2.801829 23 H 4.186541 4.533343 2.796743 5.178450 3.754572 11 12 13 14 15 11 H 0.000000 12 H 2.496485 0.000000 13 H 4.312485 2.462659 0.000000 14 H 5.021043 4.312489 2.496482 0.000000 15 C 4.033132 3.676763 4.374696 5.263248 0.000000 16 C 4.004948 4.267315 4.641767 4.777018 1.497250 17 C 4.776095 4.639418 4.268132 4.005821 2.303748 18 C 5.260851 4.370748 3.678148 4.035960 2.272757 19 O 4.863105 3.797269 3.800833 4.866549 1.409277 20 O 4.015253 3.716886 4.979013 6.203063 1.216866 21 O 6.200464 4.974101 3.717141 4.018766 3.403868 22 H 3.841288 4.721701 5.394670 5.349283 2.268190 23 H 5.349231 5.392348 4.721107 3.840829 3.379165 16 17 18 19 20 16 C 0.000000 17 C 1.348801 0.000000 18 C 2.303749 1.497252 0.000000 19 O 2.356208 2.356210 1.409281 0.000000 20 O 2.507082 3.504678 3.403872 2.241653 0.000000 21 O 3.504679 2.507087 1.216865 2.241651 4.446391 22 H 1.090238 2.216315 3.379165 3.382895 2.926295 23 H 2.216313 1.090238 2.268197 3.382901 4.564834 21 22 23 21 O 0.000000 22 H 4.564837 0.000000 23 H 2.926311 2.760548 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1255262 0.6221132 0.5258201 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.5934042440 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000364 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.921616013447E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.40D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.82D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.83D-09 Max=2.19D-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 0.000649941 -0.000003222 0.000381752 2 6 0.000485675 0.000005427 0.000269408 3 6 0.000311811 -0.000001741 0.000141844 4 6 0.000302608 0.000002788 0.000135715 5 6 0.000488719 -0.000005478 0.000271353 6 6 0.000653718 0.000003069 0.000384557 7 1 0.000022376 -0.000000487 -0.000004573 8 1 0.000012674 -0.000001189 0.000020682 9 1 0.000024291 0.000001326 -0.000002027 10 1 0.000015135 -0.000000014 0.000019944 11 1 0.000040146 0.000000366 0.000021869 12 1 0.000066937 0.000000876 0.000037539 13 1 0.000067959 -0.000001055 0.000037951 14 1 0.000040841 -0.000000371 0.000022358 15 6 -0.000370189 0.000002850 -0.000200167 16 6 -0.000629368 -0.000002540 -0.000383471 17 6 -0.000628764 0.000002181 -0.000383214 18 6 -0.000369568 -0.000002907 -0.000200029 19 8 -0.000269786 0.000000065 -0.000106420 20 8 -0.000389063 0.000002361 -0.000193575 21 8 -0.000388073 -0.000002287 -0.000193601 22 1 -0.000069086 0.000002479 -0.000038964 23 1 -0.000068934 -0.000002497 -0.000038931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653718 RMS 0.000238443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.003518679 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 12.68160 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270581 -0.722762 1.610271 2 6 0 1.949421 -1.409090 0.677722 3 6 0 2.737498 -0.762337 -0.397944 4 6 0 2.736488 0.759462 -0.400861 5 6 0 1.951628 1.409283 0.675313 6 6 0 1.272203 0.725612 1.609385 7 1 0 3.797880 1.126599 -0.328200 8 1 0 2.342598 1.124767 -1.390107 9 1 0 3.799055 -1.127879 -0.319479 10 1 0 2.348219 -1.131838 -1.387417 11 1 0 1.959147 -2.510420 0.670728 12 1 0 0.696341 -1.228773 2.401350 13 1 0 0.699918 1.233872 2.400438 14 1 0 1.963719 2.510578 0.666898 15 6 0 -1.689747 -1.136359 -0.426340 16 6 0 -0.838994 -0.674426 -1.568534 17 6 0 -0.838884 0.674363 -1.568509 18 6 0 -1.689609 1.136390 -0.426329 19 8 0 -2.197080 0.000041 0.234904 20 8 0 -2.008672 -2.223174 0.018472 21 8 0 -2.008456 2.223234 0.018465 22 1 0 -0.335477 -1.380362 -2.229396 23 1 0 -0.335225 1.380237 -2.229330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342207 0.000000 3 C 2.487236 1.482030 0.000000 4 C 2.896640 2.546651 1.521802 0.000000 5 C 2.425611 2.818375 2.546646 1.482033 0.000000 6 C 1.448375 2.425608 2.896627 2.487240 1.342205 7 H 3.683076 3.295208 2.167338 1.125443 2.120281 8 H 3.683049 3.294076 2.168293 1.125702 2.121265 9 H 3.206436 2.120055 1.125469 2.167424 3.292384 10 H 3.211663 2.121487 1.125667 2.168193 3.296883 11 H 2.133679 1.101395 2.191731 3.527703 3.919713 12 H 1.100729 2.138602 3.495702 3.995956 3.393272 13 H 2.185964 3.393267 3.995939 3.495705 2.138599 14 H 3.438733 3.919709 3.527690 2.191732 1.101393 15 C 3.616958 3.812726 4.443107 4.815220 4.577504 16 C 3.815422 3.655223 3.764213 4.025365 4.142978 17 C 4.062812 4.142581 4.028006 3.762171 3.655380 18 C 4.045604 4.576127 4.817182 4.442191 3.814013 19 O 3.799835 4.401728 5.033068 5.031999 4.403601 20 O 3.941898 4.094368 4.983330 5.620365 5.413887 21 O 4.686664 5.412319 5.622376 4.983268 4.095880 22 H 4.213656 3.697691 3.630337 4.166456 4.631447 23 H 4.663020 4.631512 4.169679 3.628234 3.696957 6 7 8 9 10 6 C 0.000000 7 H 3.208437 0.000000 8 H 3.209676 1.801525 0.000000 9 H 3.679799 2.254496 2.888239 0.000000 10 H 3.686292 2.885134 2.256614 1.801509 0.000000 11 H 3.438731 4.196034 4.196267 2.505432 2.507554 12 H 2.185966 4.755814 4.756518 4.127944 4.134350 13 H 1.100729 4.129690 4.132618 4.751891 4.760391 14 H 2.133678 2.503949 2.509041 4.192824 4.199434 15 C 4.047747 5.936721 4.722430 5.489848 4.150765 16 C 4.064041 5.126667 3.659434 4.824651 3.224958 17 C 3.815537 4.821044 3.218155 5.130168 3.667803 18 C 3.617347 5.488375 4.145805 5.938330 4.729968 19 O 3.801523 6.125827 4.951197 6.126432 4.957097 20 O 4.689402 6.712467 5.668012 5.919761 4.706383 21 O 3.941652 5.919149 4.703443 6.713520 5.675705 22 H 4.664332 5.194616 3.761936 4.561346 2.823634 23 H 4.212848 4.556444 2.817853 5.199081 3.770969 11 12 13 14 15 11 H 0.000000 12 H 2.496468 0.000000 13 H 4.312456 2.462648 0.000000 14 H 5.021002 4.312461 2.496464 0.000000 15 C 4.050436 3.701052 4.395357 5.276659 0.000000 16 C 4.026755 4.292381 4.665039 4.795477 1.497254 17 C 4.794372 4.662470 4.293425 4.027817 2.303743 18 C 5.274104 4.391187 3.702696 4.053436 2.272748 19 O 4.875097 3.817769 3.821580 4.878695 1.409267 20 O 4.031320 3.739524 4.996138 6.213595 1.216856 21 O 6.210862 4.991034 3.740043 4.034997 3.403864 22 H 3.866917 4.746729 5.416791 5.367889 2.268170 23 H 5.367652 5.414264 4.746335 3.866645 3.379165 16 17 18 19 20 16 C 0.000000 17 C 1.348789 0.000000 18 C 2.303743 1.497256 0.000000 19 O 2.356203 2.356206 1.409271 0.000000 20 O 2.507061 3.504659 3.403868 2.241657 0.000000 21 O 3.504660 2.507067 1.216855 2.241654 4.446408 22 H 1.090236 2.216322 3.379166 3.382876 2.926231 23 H 2.216320 1.090236 2.268178 3.382883 4.564823 21 22 23 21 O 0.000000 22 H 4.564826 0.000000 23 H 2.926248 2.760599 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1237278 0.6173294 0.5227874 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.0787835402 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000374 0.000000 0.000172 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.923090041063E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.39D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.77D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=2.19D-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 0.000608403 -0.000003094 0.000351200 2 6 0.000458382 0.000005089 0.000249803 3 6 0.000302874 -0.000001492 0.000136289 4 6 0.000292496 0.000002676 0.000129375 5 6 0.000461789 -0.000005165 0.000251948 6 6 0.000612647 0.000002906 0.000354338 7 1 0.000021559 -0.000000375 -0.000003700 8 1 0.000012972 -0.000001212 0.000019455 9 1 0.000023736 0.000001323 -0.000000832 10 1 0.000015733 -0.000000158 0.000018610 11 1 0.000037784 0.000000341 0.000020201 12 1 0.000062271 0.000000797 0.000034327 13 1 0.000063425 -0.000001004 0.000034781 14 1 0.000038563 -0.000000347 0.000020745 15 6 -0.000350829 0.000002716 -0.000186450 16 6 -0.000589078 -0.000002435 -0.000352953 17 6 -0.000588402 0.000002049 -0.000352659 18 6 -0.000350114 -0.000002763 -0.000186282 19 8 -0.000261809 0.000000074 -0.000102912 20 8 -0.000372401 0.000002249 -0.000182046 21 8 -0.000371193 -0.000002160 -0.000181989 22 1 -0.000064489 0.000002373 -0.000035645 23 1 -0.000064318 -0.000002390 -0.000035606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612647 RMS 0.000224014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.003532641 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 12.94043 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283092 -0.722760 1.617523 2 6 0 1.958961 -1.409077 0.682827 3 6 0 2.743905 -0.762328 -0.395118 4 6 0 2.742658 0.759463 -0.398191 5 6 0 1.961238 1.409272 0.680477 6 6 0 1.284811 0.725604 1.616709 7 1 0 3.804247 1.126723 -0.328997 8 1 0 2.345613 1.124648 -1.386196 9 1 0 3.805747 -1.127673 -0.319508 10 1 0 2.352080 -1.132021 -1.383486 11 1 0 1.968481 -2.510400 0.675648 12 1 0 0.711202 -1.228774 2.410280 13 1 0 0.715043 1.233860 2.409559 14 1 0 1.973254 2.510559 0.671977 15 6 0 -1.697082 -1.136355 -0.430141 16 6 0 -0.851091 -0.674424 -1.575872 17 6 0 -0.850966 0.674353 -1.575840 18 6 0 -1.696928 1.136385 -0.430125 19 8 0 -2.201329 0.000042 0.233443 20 8 0 -2.014530 -2.223182 0.015673 21 8 0 -2.014292 2.223243 0.015668 22 1 0 -0.350615 -1.380394 -2.239001 23 1 0 -0.350325 1.380256 -2.238918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342195 0.000000 3 C 2.487220 1.482021 0.000000 4 C 2.896623 2.546635 1.521795 0.000000 5 C 2.425592 2.818350 2.546629 1.482024 0.000000 6 C 1.448365 2.425588 2.896609 2.487225 1.342194 7 H 3.683171 3.295322 2.167305 1.125450 2.120272 8 H 3.682960 3.293952 2.168306 1.125681 2.121295 9 H 3.206218 2.120019 1.125479 2.167403 3.292154 10 H 3.211897 2.121544 1.125642 2.168195 3.297100 11 H 2.133669 1.101387 2.191706 3.527674 3.919681 12 H 1.100715 2.138576 3.495671 3.995925 3.393243 13 H 2.185947 3.393237 3.995906 3.495675 2.138573 14 H 3.438711 3.919677 3.527660 2.191707 1.101386 15 C 3.639426 3.831413 4.456847 4.827674 4.593146 16 C 3.841204 3.679379 3.784957 4.044502 4.164384 17 C 4.087016 4.163886 4.047376 3.782622 3.679614 18 C 4.065686 4.591684 4.829837 4.455672 3.832764 19 O 3.818286 4.415380 5.042979 5.041695 4.417321 20 O 3.961250 4.110534 4.994551 5.630124 5.426178 21 O 4.702937 5.424536 5.632301 4.994248 4.112099 22 H 4.239606 3.724519 3.654855 4.187590 4.652983 23 H 4.686455 4.652932 4.191005 3.652424 3.723846 6 7 8 9 10 6 C 0.000000 7 H 3.208462 0.000000 8 H 3.209669 1.801467 0.000000 9 H 3.679496 2.254417 2.888385 0.000000 10 H 3.686597 2.884902 2.256680 1.801449 0.000000 11 H 3.438709 4.196190 4.196070 2.505556 2.507410 12 H 2.185950 4.755937 4.756378 4.127732 4.134550 13 H 1.100715 4.129691 4.132607 4.751537 4.760722 14 H 2.133668 2.503893 2.509078 4.192589 4.199622 15 C 4.067943 5.949485 4.729647 5.503948 4.159879 16 C 4.088365 5.144997 3.673085 4.844588 3.241406 17 C 3.841423 4.840481 3.233705 5.148849 3.682321 18 C 3.639922 5.502112 4.154076 5.951271 4.738040 19 O 3.820083 6.136179 4.956072 6.136975 4.962817 20 O 4.705773 6.723007 5.673099 5.931957 4.713338 21 O 3.961103 5.930982 4.709661 6.724124 5.681605 22 H 4.687893 5.215039 3.777852 4.585158 2.845726 23 H 4.238879 4.579579 2.839111 5.219845 3.787650 11 12 13 14 15 11 H 0.000000 12 H 2.496451 0.000000 13 H 4.312429 2.462638 0.000000 14 H 5.020962 4.312434 2.496447 0.000000 15 C 4.067815 3.725099 4.415899 5.290181 0.000000 16 C 4.048473 4.317114 4.688069 4.813924 1.497258 17 C 4.812601 4.685234 4.318430 4.049759 2.303737 18 C 5.287437 4.411459 3.727051 4.071022 2.272740 19 O 4.887247 3.838157 3.842267 4.891028 1.409257 20 O 4.047522 3.761995 5.013223 6.224263 1.216847 21 O 6.221369 5.007885 3.762827 4.051397 3.403860 22 H 3.892338 4.771400 5.438664 5.386435 2.268150 23 H 5.385978 5.435892 4.771245 3.892289 3.379166 16 17 18 19 20 16 C 0.000000 17 C 1.348778 0.000000 18 C 2.303737 1.497260 0.000000 19 O 2.356198 2.356201 1.409262 0.000000 20 O 2.507041 3.504641 3.403865 2.241660 0.000000 21 O 3.504642 2.507047 1.216845 2.241658 4.446425 22 H 1.090234 2.216331 3.379166 3.382857 2.926168 23 H 2.216328 1.090235 2.268158 3.382865 4.564814 21 22 23 21 O 0.000000 22 H 4.564817 0.000000 23 H 2.926187 2.760651 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1220120 0.6125651 0.5197345 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.5660871786 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000385 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.924472911577E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.70D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.73D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.38D-07 Max=4.32D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.73D-08 Max=6.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.10D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=2.19D-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 0.000568101 -0.000002923 0.000321818 2 6 0.000432455 0.000004692 0.000231171 3 6 0.000295068 -0.000001215 0.000131345 4 6 0.000283308 0.000002553 0.000123504 5 6 0.000436299 -0.000004795 0.000233560 6 6 0.000572894 0.000002699 0.000325351 7 1 0.000020843 -0.000000247 -0.000002856 8 1 0.000013272 -0.000001250 0.000018269 9 1 0.000023323 0.000001325 0.000000389 10 1 0.000016386 -0.000000315 0.000017305 11 1 0.000035552 0.000000314 0.000018625 12 1 0.000057693 0.000000708 0.000031256 13 1 0.000059003 -0.000000945 0.000031760 14 1 0.000036429 -0.000000318 0.000019235 15 6 -0.000332418 0.000002581 -0.000173397 16 6 -0.000551356 -0.000002341 -0.000324599 17 6 -0.000550591 0.000001924 -0.000324261 18 6 -0.000331584 -0.000002622 -0.000173181 19 8 -0.000253837 0.000000083 -0.000099052 20 8 -0.000356048 0.000002162 -0.000170639 21 8 -0.000354594 -0.000002055 -0.000170493 22 1 -0.000060192 0.000002274 -0.000032575 23 1 -0.000060004 -0.000002290 -0.000032536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572894 RMS 0.000210324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 14 Maximum DWI gradient std dev = 0.003527857 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 13.19926 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295536 -0.722759 1.624598 2 6 0 1.968560 -1.409064 0.687857 3 6 0 2.750569 -0.762319 -0.392208 4 6 0 2.749036 0.759465 -0.395472 5 6 0 1.970920 1.409260 0.685579 6 6 0 1.297371 0.725594 1.623870 7 1 0 3.810791 1.126882 -0.329632 8 1 0 2.348941 1.124497 -1.382277 9 1 0 3.812686 -1.127431 -0.319212 10 1 0 2.356431 -1.132238 -1.379541 11 1 0 1.977849 -2.510380 0.680478 12 1 0 0.725865 -1.228778 2.418929 13 1 0 0.730026 1.233848 2.418439 14 1 0 1.982866 2.510540 0.676999 15 6 0 -1.704493 -1.136352 -0.433906 16 6 0 -0.863166 -0.674424 -1.583072 17 6 0 -0.863021 0.674344 -1.583032 18 6 0 -1.704319 1.136381 -0.433885 19 8 0 -2.205718 0.000044 0.231946 20 8 0 -2.020500 -2.223189 0.012880 21 8 0 -2.020235 2.223252 0.012879 22 1 0 -0.365678 -1.380428 -2.248405 23 1 0 -0.365341 1.380275 -2.248301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342185 0.000000 3 C 2.487206 1.482012 0.000000 4 C 2.896607 2.546618 1.521788 0.000000 5 C 2.425573 2.818326 2.546612 1.482016 0.000000 6 C 1.448355 2.425568 2.896591 2.487211 1.342183 7 H 3.683299 3.295470 2.167271 1.125457 2.120264 8 H 3.682840 3.293794 2.168321 1.125659 2.121325 9 H 3.205963 2.119978 1.125490 2.167381 3.291885 10 H 3.212168 2.121606 1.125616 2.168195 3.297355 11 H 2.133660 1.101380 2.191682 3.527646 3.919650 12 H 1.100701 2.138552 3.495641 3.995896 3.393215 13 H 2.185932 3.393209 3.995875 3.495645 2.138548 14 H 3.438690 3.919645 3.527630 2.191683 1.101378 15 C 3.661786 3.850201 4.470930 4.840405 4.608910 16 C 3.866714 3.703443 3.805911 4.063795 4.185756 17 C 4.110980 4.185138 4.066951 3.803223 3.703771 18 C 4.085692 4.607346 4.842811 4.469442 3.851628 19 O 3.836757 4.429226 5.053271 5.051729 4.431250 20 O 3.980580 4.126862 5.006130 5.640164 5.438625 21 O 4.719212 5.436893 5.642543 5.005534 4.128490 22 H 4.265245 3.751150 3.679473 4.208794 4.674432 23 H 4.709629 4.674241 4.212444 3.676646 3.750548 6 7 8 9 10 6 C 0.000000 7 H 3.208502 0.000000 8 H 3.209648 1.801409 0.000000 9 H 3.679141 2.254337 2.888570 0.000000 10 H 3.686954 2.884630 2.256749 1.801388 0.000000 11 H 3.438688 4.196388 4.195832 2.505705 2.507245 12 H 2.185935 4.756101 4.756201 4.127488 4.134785 13 H 1.100701 4.129704 4.132588 4.751122 4.761114 14 H 2.133658 2.503823 2.509131 4.192315 4.199849 15 C 4.088089 5.962505 4.737212 5.518379 4.169575 16 C 4.112474 5.163495 3.687013 4.864786 3.258347 17 C 3.867058 4.860075 3.249560 5.167772 3.697299 18 C 3.662409 5.516103 4.162752 5.964506 4.746640 19 O 3.838686 6.146830 4.961354 6.147859 4.969121 20 O 4.722169 6.733813 5.678510 5.944495 4.720862 21 O 3.980550 5.943081 4.716293 6.735007 5.688001 22 H 4.711218 5.235569 3.793940 4.609177 2.868170 23 H 4.264613 4.602779 2.860550 5.240790 3.804669 11 12 13 14 15 11 H 0.000000 12 H 2.496434 0.000000 13 H 4.312403 2.462630 0.000000 14 H 5.020924 4.312409 2.496430 0.000000 15 C 4.085273 3.748847 4.436282 5.303823 0.000000 16 C 4.070105 4.341467 4.710822 4.832370 1.497261 17 C 4.830785 4.707666 4.343111 4.071661 2.303732 18 C 5.300852 4.431514 3.751171 4.088729 2.272733 19 O 4.899556 3.858377 3.862851 4.903560 1.409248 20 O 4.063860 3.784236 5.030229 6.235076 1.216837 21 O 6.231985 5.024605 3.785442 4.067973 3.403858 22 H 3.917559 4.795672 5.460260 5.404931 2.268129 23 H 5.404210 5.457190 4.795803 3.917774 3.379167 16 17 18 19 20 16 C 0.000000 17 C 1.348767 0.000000 18 C 2.303732 1.497264 0.000000 19 O 2.356193 2.356196 1.409253 0.000000 20 O 2.507022 3.504623 3.403862 2.241665 0.000000 21 O 3.504624 2.507028 1.216836 2.241662 4.446441 22 H 1.090232 2.216339 3.379168 3.382839 2.926106 23 H 2.216336 1.090233 2.268138 3.382847 4.564805 21 22 23 21 O 0.000000 22 H 4.564809 0.000000 23 H 2.926127 2.760703 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1203805 0.6078200 0.5166613 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.0552568089 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000397 0.000000 0.000176 Rot= 1.000000 0.000001 -0.000045 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.925769535992E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.72D-06 Max=2.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.37D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.69D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.12D-08 Max=1.10D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=2.19D-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 0.000529112 -0.000002700 0.000293673 2 6 0.000407863 0.000004242 0.000213497 3 6 0.000288314 -0.000000912 0.000126976 4 6 0.000274925 0.000002426 0.000118043 5 6 0.000412217 -0.000004377 0.000216174 6 6 0.000534575 0.000002442 0.000297682 7 1 0.000020212 -0.000000105 -0.000002057 8 1 0.000013555 -0.000001304 0.000017127 9 1 0.000023041 0.000001335 0.000001638 10 1 0.000017096 -0.000000487 0.000016028 11 1 0.000033437 0.000000284 0.000017136 12 1 0.000053218 0.000000610 0.000028330 13 1 0.000054712 -0.000000880 0.000028898 14 1 0.000034436 -0.000000287 0.000017827 15 6 -0.000314925 0.000002436 -0.000161015 16 6 -0.000516127 -0.000002260 -0.000298320 17 6 -0.000515264 0.000001805 -0.000297937 18 6 -0.000313963 -0.000002477 -0.000160743 19 8 -0.000245841 0.000000101 -0.000094879 20 8 -0.000340077 0.000002101 -0.000159440 21 8 -0.000338346 -0.000001977 -0.000159190 22 1 -0.000056191 0.000002181 -0.000029745 23 1 -0.000055980 -0.000002196 -0.000029704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534575 RMS 0.000197372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 19 Maximum DWI gradient std dev = 0.003503947 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 13.45810 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307887 -0.722759 1.631471 2 6 0 1.978218 -1.409052 0.692807 3 6 0 2.757523 -0.762308 -0.389200 4 6 0 2.755642 0.759468 -0.392696 5 6 0 1.980679 1.409249 0.690615 6 6 0 1.309864 0.725585 1.630848 7 1 0 3.817532 1.127083 -0.330094 8 1 0 2.352604 1.124306 -1.378350 9 1 0 3.819906 -1.127142 -0.318540 10 1 0 2.361342 -1.132497 -1.375582 11 1 0 1.987251 -2.510361 0.685210 12 1 0 0.740280 -1.228783 2.427257 13 1 0 0.744831 1.233835 2.427048 14 1 0 1.992563 2.510522 0.681964 15 6 0 -1.711985 -1.136349 -0.437632 16 6 0 -0.875226 -0.674424 -1.590134 17 6 0 -0.875058 0.674333 -1.590084 18 6 0 -1.711785 1.136377 -0.437603 19 8 0 -2.210250 0.000046 0.230421 20 8 0 -2.026581 -2.223195 0.010101 21 8 0 -2.026282 2.223261 0.010105 22 1 0 -0.380673 -1.380464 -2.257614 23 1 0 -0.380281 1.380292 -2.257485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342175 0.000000 3 C 2.487192 1.482003 0.000000 4 C 2.896592 2.546602 1.521781 0.000000 5 C 2.425555 2.818303 2.546595 1.482007 0.000000 6 C 1.448345 2.425550 2.896574 2.487198 1.342173 7 H 3.683472 3.295661 2.167236 1.125464 2.120257 8 H 3.682677 3.293594 2.168338 1.125638 2.121353 9 H 3.205668 2.119931 1.125502 2.167361 3.291569 10 H 3.212479 2.121673 1.125588 2.168195 3.297658 11 H 2.133651 1.101373 2.191659 3.527619 3.919620 12 H 1.100688 2.138529 3.495612 3.995868 3.393189 13 H 2.185917 3.393182 3.995844 3.495617 2.138525 14 H 3.438669 3.919615 3.527601 2.191660 1.101371 15 C 3.684002 3.869090 4.485393 4.853435 4.624800 16 C 3.891922 3.727417 3.827118 4.083271 4.207102 17 C 4.134675 4.206337 4.086773 3.823999 3.727859 18 C 4.105591 4.623111 4.856137 4.483523 3.870611 19 O 3.855214 4.443267 5.063979 5.062122 4.445393 20 O 3.999854 4.143348 5.018096 5.650503 5.451228 21 O 4.735456 5.449385 5.653128 5.017144 4.145051 22 H 4.290547 3.777588 3.704236 4.230094 4.695800 23 H 4.732517 4.695442 4.234033 3.700929 3.777071 6 7 8 9 10 6 C 0.000000 7 H 3.208566 0.000000 8 H 3.209605 1.801350 0.000000 9 H 3.678726 2.254256 2.888805 0.000000 10 H 3.687370 2.884308 2.256821 1.801327 0.000000 11 H 3.438667 4.196639 4.195542 2.505880 2.507054 12 H 2.185920 4.756319 4.755972 4.127206 4.135057 13 H 1.100688 4.129735 4.132552 4.750637 4.761578 14 H 2.133649 2.503732 2.509206 4.191991 4.200128 15 C 4.108159 5.975804 4.745144 5.533180 4.179922 16 C 4.136347 5.182191 3.701238 4.885301 3.275855 17 C 3.892418 4.879852 3.265748 5.186987 3.712806 18 C 3.684780 5.530369 4.171859 5.978068 4.755833 19 O 3.857305 6.157803 4.967065 6.159114 4.976077 20 O 4.738564 6.744905 5.684261 5.957411 4.729017 21 O 3.999964 5.955459 4.723362 6.746193 5.694952 22 H 4.734289 5.256239 3.810220 4.633470 2.891040 23 H 4.290031 4.626076 2.882198 5.261968 3.822088 11 12 13 14 15 11 H 0.000000 12 H 2.496419 0.000000 13 H 4.312378 2.462622 0.000000 14 H 5.020887 4.312385 2.496414 0.000000 15 C 4.102807 3.772232 4.456467 5.317596 0.000000 16 C 4.091653 4.365388 4.733264 4.850827 1.497265 17 C 4.848924 4.729715 4.367429 4.093537 2.303728 18 C 5.314346 4.451296 3.775008 4.106567 2.272726 19 O 4.912025 3.878368 3.883285 4.916300 1.409240 20 O 4.080328 3.806182 5.047119 6.246038 1.216829 21 O 6.242707 5.041141 3.807840 4.084731 3.403855 22 H 3.942581 4.819498 5.481548 5.423387 2.268108 23 H 5.422347 5.478114 4.819976 3.943116 3.379168 16 17 18 19 20 16 C 0.000000 17 C 1.348758 0.000000 18 C 2.303728 1.497267 0.000000 19 O 2.356188 2.356192 1.409245 0.000000 20 O 2.507003 3.504607 3.403860 2.241669 0.000000 21 O 3.504608 2.507010 1.216827 2.241666 4.446456 22 H 1.090230 2.216349 3.379169 3.382821 2.926045 23 H 2.216345 1.090232 2.268119 3.382830 4.564797 21 22 23 21 O 0.000000 22 H 4.564801 0.000000 23 H 2.926069 2.760756 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1188350 0.6030940 0.5135680 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.5462656888 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000409 0.000000 0.000177 Rot= 1.000000 0.000001 -0.000043 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.926984810821E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.81D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.72D-06 Max=2.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=4.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.64D-08 Max=6.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.12D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-09 Max=2.19D-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 0.000491518 -0.000002447 0.000266811 2 6 0.000384540 0.000003749 0.000196752 3 6 0.000282554 -0.000000585 0.000123160 4 6 0.000267212 0.000002292 0.000112922 5 6 0.000389527 -0.000003917 0.000199795 6 6 0.000497773 0.000002150 0.000271386 7 1 0.000019647 0.000000056 -0.000001316 8 1 0.000013809 -0.000001380 0.000016033 9 1 0.000022877 0.000001362 0.000002914 10 1 0.000017859 -0.000000677 0.000014788 11 1 0.000031433 0.000000253 0.000015728 12 1 0.000048859 0.000000503 0.000025554 13 1 0.000050570 -0.000000811 0.000026199 14 1 0.000032577 -0.000000252 0.000016515 15 6 -0.000298338 0.000002296 -0.000149288 16 6 -0.000483303 -0.000002190 -0.000274027 17 6 -0.000482335 0.000001692 -0.000273591 18 6 -0.000297224 -0.000002328 -0.000148964 19 8 -0.000237809 0.000000108 -0.000090446 20 8 -0.000324542 0.000002060 -0.000148523 21 8 -0.000322490 -0.000001920 -0.000148160 22 1 -0.000052474 0.000002095 -0.000027143 23 1 -0.000052238 -0.000002108 -0.000027098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497773 RMS 0.000185154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 12 Maximum DWI gradient std dev = 0.003465102 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 13.71692 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320118 -0.722760 1.638119 2 6 0 1.987935 -1.409040 0.697667 3 6 0 2.764804 -0.762296 -0.386079 4 6 0 2.762495 0.759472 -0.389860 5 6 0 1.990520 1.409238 0.695581 6 6 0 1.322268 0.725574 1.637624 7 1 0 3.824483 1.127340 -0.330377 8 1 0 2.356620 1.124063 -1.374417 9 1 0 3.827446 -1.126797 -0.317431 10 1 0 2.366886 -1.132808 -1.371608 11 1 0 1.996682 -2.510343 0.689836 12 1 0 0.754395 -1.228791 2.435224 13 1 0 0.759425 1.233820 2.435358 14 1 0 2.002358 2.510504 0.686873 15 6 0 -1.719558 -1.136346 -0.441314 16 6 0 -0.887278 -0.674427 -1.597061 17 6 0 -0.887083 0.674322 -1.596999 18 6 0 -1.719327 1.136374 -0.441276 19 8 0 -2.214922 0.000049 0.228875 20 8 0 -2.032772 -2.223201 0.007344 21 8 0 -2.032429 2.223270 0.007356 22 1 0 -0.395612 -1.380500 -2.266631 23 1 0 -0.395154 1.380307 -2.266472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342166 0.000000 3 C 2.487178 1.481995 0.000000 4 C 2.896578 2.546587 1.521775 0.000000 5 C 2.425538 2.818280 2.546579 1.481999 0.000000 6 C 1.448336 2.425532 2.896557 2.487186 1.342164 7 H 3.683706 3.295907 2.167198 1.125470 2.120254 8 H 3.682453 3.293337 2.168358 1.125617 2.121378 9 H 3.205326 2.119879 1.125514 2.167343 3.291195 10 H 3.212836 2.121746 1.125560 2.168193 3.298017 11 H 2.133643 1.101366 2.191637 3.527592 3.919590 12 H 1.100675 2.138507 3.495584 3.995842 3.393164 13 H 2.185903 3.393156 3.995814 3.495590 2.138502 14 H 3.438650 3.919585 3.527573 2.191637 1.101364 15 C 3.706038 3.888077 4.500274 4.866782 4.640819 16 C 3.916800 3.751304 3.848623 4.102955 4.228426 17 C 4.158072 4.227484 4.106882 3.844978 3.751883 18 C 4.125347 4.638977 4.869848 4.497936 3.889713 19 O 3.873620 4.457500 5.075137 5.072893 4.459751 20 O 4.019032 4.159987 5.030483 5.661157 5.463988 21 O 4.751637 5.462008 5.664083 5.029094 4.161781 22 H 4.315487 3.803837 3.729194 4.251517 4.717093 23 H 4.755090 4.716534 4.255815 3.725300 3.803424 6 7 8 9 10 6 C 0.000000 7 H 3.208664 0.000000 8 H 3.209528 1.801292 0.000000 9 H 3.678238 2.254176 2.889103 0.000000 10 H 3.687857 2.883924 2.256896 1.801266 0.000000 11 H 3.438647 4.196955 4.195188 2.506089 2.506832 12 H 2.185906 4.756610 4.755671 4.126882 4.135373 13 H 1.100675 4.129795 4.132489 4.750064 4.762126 14 H 2.133641 2.503614 2.509310 4.191602 4.200470 15 C 4.128127 5.989405 4.753457 5.548395 4.191000 16 C 4.159962 5.201110 3.715778 4.906191 3.294014 17 C 3.917480 4.899838 3.282289 5.206545 3.728919 18 C 3.707004 5.544927 4.181417 5.991992 4.765694 19 O 3.875910 6.169114 4.973224 6.170773 4.983762 20 O 4.754933 6.756302 5.690360 5.970740 4.737875 21 O 4.019311 5.968128 4.730889 6.757704 5.702524 22 H 4.757087 5.277078 3.826704 4.658107 2.914415 23 H 4.315111 4.649494 2.904081 5.283434 3.839973 11 12 13 14 15 11 H 0.000000 12 H 2.496404 0.000000 13 H 4.312355 2.462616 0.000000 14 H 5.020851 4.312362 2.496398 0.000000 15 C 4.120414 3.795189 4.476414 5.331508 0.000000 16 C 4.113115 4.388819 4.755358 4.869305 1.497268 17 C 4.867013 4.751328 4.391347 4.115399 2.303723 18 C 5.327916 4.470744 3.798516 4.124548 2.272720 19 O 4.924649 3.898060 3.903524 4.929259 1.409232 20 O 4.096919 3.827761 5.063853 6.257156 1.216820 21 O 6.253528 5.057436 3.829968 4.101677 3.403852 22 H 3.967407 4.842827 5.502498 5.441816 2.268088 23 H 5.440386 5.498618 4.843729 3.968332 3.379170 16 17 18 19 20 16 C 0.000000 17 C 1.348749 0.000000 18 C 2.303724 1.497270 0.000000 19 O 2.356184 2.356187 1.409238 0.000000 20 O 2.506985 3.504592 3.403858 2.241673 0.000000 21 O 3.504593 2.506993 1.216818 2.241670 4.446471 22 H 1.090229 2.216359 3.379171 3.382803 2.925986 23 H 2.216354 1.090230 2.268100 3.382813 4.564789 21 22 23 21 O 0.000000 22 H 4.564794 0.000000 23 H 2.926012 2.760808 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1173772 0.5983875 0.5104553 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.0391258817 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000421 0.000000 0.000178 Rot= 1.000000 0.000001 -0.000040 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.928123592349E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.60D-08 Max=6.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.11D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.79D-09 Max=2.18D-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 0.000455360 -0.000002163 0.000241246 2 6 0.000362438 0.000003225 0.000180909 3 6 0.000277725 -0.000000238 0.000119881 4 6 0.000260043 0.000002157 0.000108072 5 6 0.000368184 -0.000003426 0.000184405 6 6 0.000462588 0.000001823 0.000246517 7 1 0.000019126 0.000000234 -0.000000652 8 1 0.000014014 -0.000001485 0.000014991 9 1 0.000022812 0.000001414 0.000004221 10 1 0.000018686 -0.000000884 0.000013594 11 1 0.000029531 0.000000221 0.000014395 12 1 0.000044622 0.000000391 0.000022922 13 1 0.000046596 -0.000000739 0.000023670 14 1 0.000030850 -0.000000215 0.000015300 15 6 -0.000282622 0.000002140 -0.000138225 16 6 -0.000452800 -0.000002135 -0.000251619 17 6 -0.000451698 0.000001581 -0.000251125 18 6 -0.000281344 -0.000002192 -0.000137815 19 8 -0.000229743 0.000000137 -0.000085809 20 8 -0.000309494 0.000002040 -0.000137956 21 8 -0.000307074 -0.000001875 -0.000137462 22 1 -0.000049031 0.000002016 -0.000024752 23 1 -0.000048767 -0.000002025 -0.000024707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462588 RMS 0.000173662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.003417427 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 13.97575 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332196 -0.722763 1.644514 2 6 0 1.997706 -1.409028 0.702430 3 6 0 2.772447 -0.762282 -0.382826 4 6 0 2.769611 0.759478 -0.386960 5 6 0 2.000446 1.409228 0.700473 6 6 0 1.334562 0.725562 1.644178 7 1 0 3.831658 1.127667 -0.330480 8 1 0 2.361000 1.123753 -1.370478 9 1 0 3.835345 -1.126379 -0.315818 10 1 0 2.373151 -1.133184 -1.367617 11 1 0 2.006138 -2.510325 0.694344 12 1 0 0.768150 -1.228801 2.442784 13 1 0 0.773771 1.233802 2.443343 14 1 0 2.012263 2.510487 0.691731 15 6 0 -1.727214 -1.136344 -0.444948 16 6 0 -0.899329 -0.674430 -1.603853 17 6 0 -0.899102 0.674311 -1.603777 18 6 0 -1.726946 1.136371 -0.444897 19 8 0 -2.219735 0.000053 0.227316 20 8 0 -2.039071 -2.223206 0.004615 21 8 0 -2.038674 2.223278 0.004640 22 1 0 -0.410506 -1.380539 -2.275462 23 1 0 -0.409968 1.380320 -2.275267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342157 0.000000 3 C 2.487165 1.481986 0.000000 4 C 2.896564 2.546571 1.521768 0.000000 5 C 2.425522 2.818258 2.546562 1.481992 0.000000 6 C 1.448327 2.425515 2.896540 2.487175 1.342155 7 H 3.684020 3.296225 2.167158 1.125476 2.120255 8 H 3.682150 3.293008 2.168380 1.125596 2.121398 9 H 3.204928 2.119820 1.125526 2.167327 3.290746 10 H 3.213248 2.121825 1.125531 2.168188 3.298448 11 H 2.133635 1.101359 2.191616 3.527566 3.919562 12 H 1.100663 2.138486 3.495557 3.995817 3.393140 13 H 2.185889 3.393132 3.995784 3.495565 2.138481 14 H 3.438632 3.919556 3.527544 2.191616 1.101357 15 C 3.727854 3.907155 4.515610 4.880465 4.656970 16 C 3.941311 3.775102 3.870474 4.122869 4.249735 17 C 4.181136 4.248575 4.127323 3.866181 3.775851 18 C 4.144920 4.654938 4.883981 4.512697 3.908935 19 O 3.891932 4.471918 5.086778 5.084058 4.474325 20 O 4.038074 4.176770 5.043324 5.672139 5.476905 21 O 4.767716 5.474754 5.675437 5.041396 4.178678 22 H 4.340034 3.829900 3.754398 4.273085 4.738320 23 H 4.777319 4.737513 4.277831 3.749783 3.829616 6 7 8 9 10 6 C 0.000000 7 H 3.208809 0.000000 8 H 3.209405 1.801235 0.000000 9 H 3.677661 2.254097 2.889480 0.000000 10 H 3.688430 2.883460 2.256971 1.801205 0.000000 11 H 3.438629 4.197353 4.194751 2.506339 2.506571 12 H 2.185894 4.756997 4.755276 4.126508 4.135738 13 H 1.100662 4.129895 4.132388 4.749385 4.762778 14 H 2.133633 2.503459 2.509452 4.191131 4.200892 15 C 4.147965 6.003325 4.762156 5.564067 4.202894 16 C 4.183295 5.220275 3.730640 4.927519 3.312912 17 C 3.942219 4.920052 3.299195 5.226501 3.745724 18 C 3.729052 5.559788 4.191438 6.006312 4.776304 19 O 3.894469 6.180778 4.979837 6.182867 4.992258 20 O 4.771247 6.768020 5.696809 5.984520 4.747512 21 O 4.038559 5.981093 4.738885 6.769565 5.710790 22 H 4.779592 5.298113 3.843399 4.683167 2.938386 23 H 4.339832 4.673053 2.926215 5.305249 3.858404 11 12 13 14 15 11 H 0.000000 12 H 2.496390 0.000000 13 H 4.312333 2.462610 0.000000 14 H 5.020816 4.312340 2.496383 0.000000 15 C 4.138083 3.817642 4.496081 5.345568 0.000000 16 C 4.134485 4.411700 4.777071 4.887819 1.497270 17 C 4.885047 4.772444 4.414829 4.137263 2.303720 18 C 5.341552 4.489793 3.821650 4.142680 2.272714 19 O 4.937420 3.917377 3.923518 4.942446 1.409224 20 O 4.113621 3.848896 5.080392 6.268435 1.216812 21 O 6.264439 5.073428 3.851777 4.118819 3.403850 22 H 3.992034 4.865604 5.523079 5.460231 2.268068 23 H 5.458322 5.518649 4.867030 3.993438 3.379172 16 17 18 19 20 16 C 0.000000 17 C 1.348741 0.000000 18 C 2.303720 1.497273 0.000000 19 O 2.356179 2.356183 1.409231 0.000000 20 O 2.506968 3.504577 3.403857 2.241677 0.000000 21 O 3.504579 2.506976 1.216810 2.241674 4.446485 22 H 1.090228 2.216369 3.379173 3.382786 2.925930 23 H 2.216364 1.090229 2.268081 3.382797 4.564783 21 22 23 21 O 0.000000 22 H 4.564788 0.000000 23 H 2.925959 2.760859 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1160087 0.5937013 0.5073240 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 440.5338969295 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000434 0.000000 0.000179 Rot= 1.000000 0.000001 -0.000037 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.929190672021E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.89D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.70D-06 Max=2.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.56D-08 Max=6.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.11D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.79D-09 Max=2.18D-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 0.000420675 -0.000001855 0.000216991 2 6 0.000341498 0.000002680 0.000165927 3 6 0.000273781 0.000000124 0.000117125 4 6 0.000253267 0.000002023 0.000103420 5 6 0.000348175 -0.000002914 0.000170004 6 6 0.000429082 0.000001470 0.000223099 7 1 0.000018622 0.000000432 -0.000000087 8 1 0.000014150 -0.000001628 0.000014014 9 1 0.000022824 0.000001501 0.000005566 10 1 0.000019586 -0.000001109 0.000012464 11 1 0.000027720 0.000000189 0.000013128 12 1 0.000040520 0.000000275 0.000020428 13 1 0.000042805 -0.000000668 0.000021311 14 1 0.000029254 -0.000000179 0.000014180 15 6 -0.000267770 0.000002009 -0.000127787 16 6 -0.000424498 -0.000002091 -0.000231000 17 6 -0.000423258 0.000001477 -0.000230429 18 6 -0.000266282 -0.000002032 -0.000127330 19 8 -0.000221645 0.000000131 -0.000081021 20 8 -0.000294977 0.000002026 -0.000127784 21 8 -0.000292127 -0.000001855 -0.000127140 22 1 -0.000045849 0.000001943 -0.000022565 23 1 -0.000045553 -0.000001950 -0.000022514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429082 RMS 0.000162884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.003371883 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 14.23458 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.344090 -0.722767 1.650630 2 6 0 2.007528 -1.409016 0.707084 3 6 0 2.780493 -0.762266 -0.379423 4 6 0 2.777003 0.759485 -0.383996 5 6 0 2.010460 1.409218 0.705288 6 6 0 1.346723 0.725549 1.650491 7 1 0 3.839063 1.128082 -0.330417 8 1 0 2.365740 1.123357 -1.366535 9 1 0 3.843649 -1.125871 -0.313621 10 1 0 2.380231 -1.133643 -1.363609 11 1 0 2.015606 -2.510308 0.698719 12 1 0 0.781480 -1.228814 2.449892 13 1 0 0.787839 1.233782 2.450977 14 1 0 2.022291 2.510470 0.696539 15 6 0 -1.734955 -1.136342 -0.448528 16 6 0 -0.911387 -0.674435 -1.610512 17 6 0 -0.911119 0.674298 -1.610418 18 6 0 -1.734639 1.136368 -0.448462 19 8 0 -2.224685 0.000057 0.225753 20 8 0 -2.045476 -2.223211 0.001924 21 8 0 -2.045010 2.223287 0.001965 22 1 0 -0.425363 -1.380579 -2.284111 23 1 0 -0.424729 1.380330 -2.283872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342149 0.000000 3 C 2.487153 1.481978 0.000000 4 C 2.896552 2.546556 1.521762 0.000000 5 C 2.425506 2.818236 2.546545 1.481985 0.000000 6 C 1.448319 2.425499 2.896522 2.487164 1.342147 7 H 3.684438 3.296635 2.167116 1.125481 2.120262 8 H 3.681742 3.292586 2.168405 1.125577 2.121412 9 H 3.204461 2.119753 1.125540 2.167315 3.290202 10 H 3.213727 2.121912 1.125501 2.168180 3.298970 11 H 2.133628 1.101353 2.191596 3.527541 3.919534 12 H 1.100651 2.138467 3.495532 3.995793 3.393118 13 H 2.185877 3.393108 3.995753 3.495540 2.138460 14 H 3.438614 3.919528 3.527516 2.191596 1.101350 15 C 3.749403 3.926317 4.531443 4.894495 4.673253 16 C 3.965420 3.798806 3.892720 4.143029 4.271034 17 C 4.203831 4.269604 4.148140 3.887623 3.799767 18 C 4.164270 4.670983 4.898571 4.527815 3.928276 19 O 3.910102 4.486512 5.098939 5.095626 4.489114 20 O 4.056934 4.193686 5.056654 5.683459 5.489979 21 O 4.783652 5.487612 5.687219 5.054057 4.195737 22 H 4.364157 3.855777 3.779902 4.294818 4.759486 23 H 4.799171 4.758376 4.300127 3.774396 3.855653 6 7 8 9 10 6 C 0.000000 7 H 3.209017 0.000000 8 H 3.209219 1.801179 0.000000 9 H 3.676973 2.254020 2.889960 0.000000 10 H 3.689110 2.882894 2.257049 1.801146 0.000000 11 H 3.438611 4.197857 4.194208 2.506639 2.506263 12 H 2.185881 4.757509 4.754755 4.126073 4.136163 13 H 1.100650 4.130048 4.132234 4.748572 4.763558 14 H 2.133626 2.503257 2.509644 4.190554 4.201416 15 C 4.167644 6.017578 4.771234 5.580245 4.215701 16 C 4.206324 5.239704 3.745817 4.949353 3.332654 17 C 3.966612 4.940502 3.316465 5.246915 3.763317 18 C 3.750889 5.574959 4.201921 6.021064 4.787755 19 O 3.912950 6.192803 4.986901 6.195427 5.001660 20 O 4.787481 6.780075 5.703597 5.998793 4.758016 21 O 4.057673 5.994354 4.747352 6.781796 5.719837 22 H 4.801787 5.319364 3.860298 4.708734 2.963049 23 H 4.364171 4.696759 2.948603 5.327475 3.877467 11 12 13 14 15 11 H 0.000000 12 H 2.496377 0.000000 13 H 4.312311 2.462605 0.000000 14 H 5.020783 4.312320 2.496369 0.000000 15 C 4.155798 3.839510 4.515429 5.359787 0.000000 16 C 4.155750 4.433961 4.798370 4.906382 1.497273 17 C 4.903014 4.793000 4.437839 4.159144 2.303716 18 C 5.355241 4.508370 3.844364 4.160975 2.272709 19 O 4.950322 3.936235 3.943222 4.955868 1.409217 20 O 4.130415 3.869503 5.096698 6.279885 1.216805 21 O 6.275427 5.089047 3.873218 4.136164 3.403848 22 H 4.016452 4.887769 5.543266 5.478645 2.268049 23 H 5.476143 5.538149 4.889846 4.018455 3.379174 16 17 18 19 20 16 C 0.000000 17 C 1.348733 0.000000 18 C 2.303717 1.497276 0.000000 19 O 2.356175 2.356180 1.409224 0.000000 20 O 2.506952 3.504563 3.403855 2.241681 0.000000 21 O 3.504565 2.506961 1.216802 2.241677 4.446497 22 H 1.090226 2.216380 3.379176 3.382770 2.925875 23 H 2.216374 1.090228 2.268064 3.382782 4.564777 21 22 23 21 O 0.000000 22 H 4.564783 0.000000 23 H 2.925908 2.760909 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1147311 0.5890368 0.5041756 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 440.0306959986 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000447 0.000000 0.000180 Rot= 1.000000 0.000001 -0.000034 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.930190754187E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.92D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=2.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.32D-07 Max=4.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.52D-08 Max=6.77D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.11D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.78D-09 Max=2.17D-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 0.000387474 -0.000001539 0.000194016 2 6 0.000321652 0.000002131 0.000151757 3 6 0.000270681 0.000000488 0.000114895 4 6 0.000246734 0.000001894 0.000098875 5 6 0.000329470 -0.000002397 0.000156582 6 6 0.000397332 0.000001097 0.000201159 7 1 0.000018101 0.000000653 0.000000359 8 1 0.000014196 -0.000001821 0.000013112 9 1 0.000022878 0.000001642 0.000006958 10 1 0.000020582 -0.000001348 0.000011426 11 1 0.000025992 0.000000163 0.000011924 12 1 0.000036561 0.000000162 0.000018062 13 1 0.000039218 -0.000000599 0.000019121 14 1 0.000027791 -0.000000143 0.000013159 15 6 -0.000253748 0.000001873 -0.000118003 16 6 -0.000398294 -0.000002060 -0.000212057 17 6 -0.000396884 0.000001373 -0.000211405 18 6 -0.000252028 -0.000001900 -0.000117449 19 8 -0.000213531 0.000000143 -0.000076133 20 8 -0.000281017 0.000002028 -0.000118050 21 8 -0.000277670 -0.000001838 -0.000117238 22 1 -0.000042911 0.000001877 -0.000020561 23 1 -0.000042579 -0.000001879 -0.000020509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398294 RMS 0.000152804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 20 Maximum DWI gradient std dev = 0.003343122 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 14.49340 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.355761 -0.722774 1.656436 2 6 0 2.017390 -1.409005 0.711619 3 6 0 2.788982 -0.762247 -0.375850 4 6 0 2.784676 0.759494 -0.380970 5 6 0 2.020566 1.409208 0.710023 6 6 0 1.358731 0.725534 1.656544 7 1 0 3.846698 1.128612 -0.330212 8 1 0 2.370821 1.122850 -1.362591 9 1 0 3.852404 -1.125245 -0.310747 10 1 0 2.388237 -1.134208 -1.359582 11 1 0 2.025069 -2.510290 0.702942 12 1 0 0.794315 -1.228831 2.456494 13 1 0 0.801598 1.233758 2.458240 14 1 0 2.032460 2.510454 0.701306 15 6 0 -1.742779 -1.136340 -0.452050 16 6 0 -0.923456 -0.674443 -1.617038 17 6 0 -0.923140 0.674283 -1.616923 18 6 0 -1.742406 1.136365 -0.451964 19 8 0 -2.229767 0.000061 0.224195 20 8 0 -2.051983 -2.223214 -0.000723 21 8 0 -2.051432 2.223295 -0.000660 22 1 0 -0.440193 -1.380621 -2.292582 23 1 0 -0.439443 1.380337 -2.292291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342142 0.000000 3 C 2.487140 1.481971 0.000000 4 C 2.896540 2.546540 1.521756 0.000000 5 C 2.425492 2.818215 2.546527 1.481978 0.000000 6 C 1.448311 2.425484 2.896504 2.487154 1.342139 7 H 3.684992 3.297162 2.167070 1.125485 2.120279 8 H 3.681195 3.292043 2.168435 1.125558 2.121416 9 H 3.203908 2.119677 1.125555 2.167307 3.289538 10 H 3.214288 2.122007 1.125469 2.168168 3.299608 11 H 2.133621 1.101347 2.191577 3.527515 3.919508 12 H 1.100640 2.138449 3.495507 3.995770 3.393096 13 H 2.185864 3.393086 3.995722 3.495517 2.138441 14 H 3.438598 3.919501 3.527487 2.191577 1.101344 15 C 3.770636 3.945547 4.547813 4.908878 4.689669 16 C 3.989084 3.822407 3.915412 4.163446 4.292328 17 C 4.226113 4.290560 4.169380 3.909314 3.823636 18 C 4.183346 4.687099 4.913654 4.543296 3.947735 19 O 3.928080 4.501265 5.111654 5.107602 4.504115 20 O 4.075563 4.210720 5.070511 5.695121 5.503208 21 O 4.799401 5.500569 5.699459 5.067079 4.212953 22 H 4.387819 3.881462 3.805762 4.316728 4.780599 23 H 4.820609 4.779113 4.322747 3.799149 3.881541 6 7 8 9 10 6 C 0.000000 7 H 3.209307 0.000000 8 H 3.208950 1.801125 0.000000 9 H 3.676143 2.253948 2.890570 0.000000 10 H 3.689924 2.882198 2.257127 1.801089 0.000000 11 H 3.438593 4.198494 4.193529 2.507005 2.505893 12 H 2.185870 4.758184 4.754070 4.125563 4.136663 13 H 1.100639 4.130273 4.132011 4.747590 4.764499 14 H 2.133619 2.502993 2.509901 4.189839 4.202070 15 C 4.187136 6.032172 4.780662 5.596978 4.229528 16 C 4.229025 5.259401 3.761286 4.971766 3.353353 17 C 3.990632 4.961188 3.334078 5.267847 3.781809 18 C 3.772484 5.590435 4.212845 6.036284 4.800154 19 O 3.931317 6.205193 4.994392 6.208485 5.012073 20 O 4.803605 6.792476 5.710694 6.013604 4.769484 21 O 4.076619 6.007901 4.756276 6.794421 5.729760 22 H 4.823652 5.340841 3.877378 4.734901 2.988516 23 H 4.388108 4.720606 2.971233 5.350178 3.897262 11 12 13 14 15 11 H 0.000000 12 H 2.496365 0.000000 13 H 4.312291 2.462600 0.000000 14 H 5.020750 4.312301 2.496356 0.000000 15 C 4.173538 3.860703 4.534425 5.374176 0.000000 16 C 4.176894 4.455530 4.819226 4.925011 1.497276 17 C 4.920896 4.812922 4.460346 4.181062 2.303713 18 C 5.368964 4.526393 3.866618 4.179446 2.272705 19 O 4.963335 3.954543 3.962593 4.969536 1.409210 20 O 4.147277 3.889490 5.112737 6.291513 1.216798 21 O 6.286473 5.104220 3.894247 4.153721 3.403846 22 H 4.040648 4.909255 5.563034 5.497077 2.268030 23 H 5.493834 5.557056 4.912150 4.043401 3.379176 16 17 18 19 20 16 C 0.000000 17 C 1.348726 0.000000 18 C 2.303714 1.497279 0.000000 19 O 2.356171 2.356176 1.409219 0.000000 20 O 2.506937 3.504551 3.403854 2.241684 0.000000 21 O 3.504553 2.506947 1.216795 2.241680 4.446509 22 H 1.090225 2.216390 3.379179 3.382754 2.925824 23 H 2.216383 1.090227 2.268047 3.382768 4.564772 21 22 23 21 O 0.000000 22 H 4.564779 0.000000 23 H 2.925860 2.760958 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1135459 0.5843959 0.5010118 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.5297086549 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000460 0.000000 0.000180 Rot= 1.000000 0.000002 -0.000031 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.931128436294E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=2.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.30D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.49D-08 Max=6.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.10D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=2.16D-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 0.000355754 -0.000001229 0.000172282 2 6 0.000302834 0.000001602 0.000138354 3 6 0.000268418 0.000000841 0.000113195 4 6 0.000240266 0.000001763 0.000094339 5 6 0.000312045 -0.000001893 0.000144139 6 6 0.000367414 0.000000722 0.000180716 7 1 0.000017525 0.000000895 0.000000652 8 1 0.000014128 -0.000002078 0.000012304 9 1 0.000022926 0.000001862 0.000008411 10 1 0.000021701 -0.000001597 0.000010525 11 1 0.000024331 0.000000144 0.000010767 12 1 0.000032749 0.000000056 0.000015802 13 1 0.000035852 -0.000000536 0.000017099 14 1 0.000026455 -0.000000111 0.000012233 15 6 -0.000240523 0.000001745 -0.000108838 16 6 -0.000374056 -0.000002044 -0.000194685 17 6 -0.000372453 0.000001267 -0.000193939 18 6 -0.000238537 -0.000001777 -0.000108180 19 8 -0.000205428 0.000000160 -0.000071204 20 8 -0.000267647 0.000002033 -0.000108788 21 8 -0.000263719 -0.000001830 -0.000107778 22 1 -0.000040204 0.000001818 -0.000018729 23 1 -0.000039832 -0.000001815 -0.000018678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374056 RMS 0.000143405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 20 Maximum DWI gradient std dev = 0.003345258 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 14.75223 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367169 -0.722782 1.661902 2 6 0 2.027281 -1.408993 0.716019 3 6 0 2.797960 -0.762224 -0.372080 4 6 0 2.792628 0.759506 -0.377892 5 6 0 2.030767 1.409200 0.714677 6 6 0 1.370565 0.725517 1.662322 7 1 0 3.854550 1.129288 -0.329914 8 1 0 2.376201 1.122201 -1.358649 9 1 0 3.861663 -1.124468 -0.307088 10 1 0 2.397294 -1.134907 -1.355534 11 1 0 2.034503 -2.510273 0.706991 12 1 0 0.806576 -1.228850 2.462537 13 1 0 0.815028 1.233729 2.465117 14 1 0 2.042790 2.510438 0.706041 15 6 0 -1.750684 -1.136339 -0.455508 16 6 0 -0.935540 -0.674453 -1.623430 17 6 0 -0.935164 0.674267 -1.623289 18 6 0 -1.750241 1.136362 -0.455397 19 8 0 -2.234974 0.000067 0.222652 20 8 0 -2.058588 -2.223216 -0.003318 21 8 0 -2.057931 2.223303 -0.003226 22 1 0 -0.455004 -1.380667 -2.300879 23 1 0 -0.454113 1.380339 -2.300524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342136 0.000000 3 C 2.487127 1.481963 0.000000 4 C 2.896528 2.546524 1.521750 0.000000 5 C 2.425479 2.818195 2.546508 1.481971 0.000000 6 C 1.448304 2.425469 2.896484 2.487144 1.342132 7 H 3.685724 3.297842 2.167021 1.125487 2.120308 8 H 3.680468 3.291343 2.168469 1.125542 2.121408 9 H 3.203245 2.119590 1.125571 2.167304 3.288717 10 H 3.214954 2.122113 1.125437 2.168150 3.300393 11 H 2.133616 1.101341 2.191560 3.527489 3.919482 12 H 1.100629 2.138433 3.495483 3.995747 3.393076 13 H 2.185853 3.393064 3.995689 3.495495 2.138423 14 H 3.438582 3.919475 3.527456 2.191559 1.101338 15 C 3.791499 3.964825 4.564766 4.923610 4.706217 16 C 4.012258 3.845891 3.938604 4.184117 4.313621 17 C 4.247937 4.311428 4.191091 3.931248 3.847461 18 C 4.202097 4.703267 4.929270 4.559132 3.967308 19 O 3.945806 4.516157 5.124960 5.119978 4.519324 20 O 4.093907 4.227852 5.084933 5.707121 5.516592 21 O 4.814912 5.513605 5.712189 5.080452 4.230319 22 H 4.410982 3.906944 3.832038 4.338817 4.801665 23 H 4.841591 4.799710 4.345739 3.824039 3.907287 6 7 8 9 10 6 C 0.000000 7 H 3.209706 0.000000 8 H 3.208571 1.801073 0.000000 9 H 3.675131 2.253883 2.891349 0.000000 10 H 3.690909 2.881332 2.257209 1.801034 0.000000 11 H 3.438577 4.199303 4.192671 2.507454 2.505446 12 H 2.185859 4.759069 4.753170 4.124958 4.137255 13 H 1.100628 4.130593 4.131693 4.746388 4.765646 14 H 2.133612 2.502649 2.510242 4.188947 4.202893 15 C 4.206413 6.047106 4.790392 5.614322 4.244499 16 C 4.251377 5.279359 3.776996 4.994840 3.375140 17 C 4.014256 4.982091 3.351987 5.289365 3.801326 18 C 3.793805 5.606200 4.224167 6.052009 4.813622 19 O 3.949537 6.217940 5.002263 6.222073 5.023619 20 O 4.819593 6.805230 5.718049 6.029005 4.782028 21 O 4.095363 6.021713 4.765619 6.807459 5.740674 22 H 4.845170 5.362540 3.894594 4.761770 3.014909 23 H 4.411619 4.744566 2.994068 5.373432 3.917907 11 12 13 14 15 11 H 0.000000 12 H 2.496356 0.000000 13 H 4.312271 2.462596 0.000000 14 H 5.020718 4.312282 2.496344 0.000000 15 C 4.191270 3.881124 4.553038 5.388750 0.000000 16 C 4.197887 4.476321 4.839614 4.943725 1.497278 17 C 4.938666 4.832131 4.482324 4.203036 2.303710 18 C 5.382693 4.543775 3.888378 4.198107 2.272702 19 O 4.976427 3.972197 3.981593 4.983462 1.409204 20 O 4.164173 3.908756 5.128480 6.303330 1.216791 21 O 6.297552 5.118862 3.914826 4.171501 3.403844 22 H 4.064595 4.929986 5.582362 5.515545 2.268012 23 H 5.511371 5.575298 4.933917 4.068302 3.379179 16 17 18 19 20 16 C 0.000000 17 C 1.348720 0.000000 18 C 2.303712 1.497282 0.000000 19 O 2.356167 2.356173 1.409214 0.000000 20 O 2.506924 3.504539 3.403853 2.241687 0.000000 21 O 3.504542 2.506935 1.216788 2.241683 4.446519 22 H 1.090225 2.216401 3.379183 3.382740 2.925775 23 H 2.216393 1.090227 2.268030 3.382755 4.564767 21 22 23 21 O 0.000000 22 H 4.564776 0.000000 23 H 2.925815 2.761006 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1124547 0.5797814 0.4978353 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.0312019331 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000474 0.000000 0.000180 Rot= 1.000000 0.000002 -0.000027 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.932008193552E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.29D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.45D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.10D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=2.15D-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 0.000325495 -0.000000932 0.000151737 2 6 0.000284958 0.000001114 0.000125628 3 6 0.000266993 0.000001164 0.000112049 4 6 0.000233670 0.000001628 0.000089689 5 6 0.000295895 -0.000001418 0.000132684 6 6 0.000339387 0.000000342 0.000161772 7 1 0.000016841 0.000001157 0.000000757 8 1 0.000013919 -0.000002426 0.000011616 9 1 0.000022898 0.000002195 0.000009945 10 1 0.000022995 -0.000001840 0.000009823 11 1 0.000022729 0.000000139 0.000009651 12 1 0.000029094 -0.000000032 0.000013622 13 1 0.000032731 -0.000000481 0.000015245 14 1 0.000025257 -0.000000087 0.000011410 15 6 -0.000228077 0.000001623 -0.000100268 16 6 -0.000351656 -0.000002038 -0.000178776 17 6 -0.000349827 0.000001160 -0.000177918 18 6 -0.000225767 -0.000001659 -0.000099496 19 8 -0.000197370 0.000000167 -0.000066294 20 8 -0.000254882 0.000002045 -0.000100024 21 8 -0.000250277 -0.000001831 -0.000098788 22 1 -0.000037710 0.000001764 -0.000017057 23 1 -0.000037294 -0.000001754 -0.000017006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351656 RMS 0.000134665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 22 Maximum DWI gradient std dev = 0.003393825 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 15.01105 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.378269 -0.722794 1.666996 2 6 0 2.037183 -1.408981 0.720269 3 6 0 2.807475 -0.762196 -0.368085 4 6 0 2.800846 0.759519 -0.374774 5 6 0 2.041068 1.409192 0.719249 6 6 0 1.382210 0.725498 1.667812 7 1 0 3.862595 1.130152 -0.329596 8 1 0 2.381804 1.121364 -1.354715 9 1 0 3.871482 -1.123496 -0.302511 10 1 0 2.407552 -1.135781 -1.351462 11 1 0 2.043874 -2.510256 0.710836 12 1 0 0.818177 -1.228874 2.467959 13 1 0 0.828115 1.233695 2.471598 14 1 0 2.053306 2.510423 0.710760 15 6 0 -1.758668 -1.136339 -0.458896 16 6 0 -0.947640 -0.674466 -1.629688 17 6 0 -0.947192 0.674248 -1.629516 18 6 0 -1.758137 1.136360 -0.458755 19 8 0 -2.240298 0.000074 0.221133 20 8 0 -2.065287 -2.223216 -0.005854 21 8 0 -2.064497 2.223311 -0.005724 22 1 0 -0.469800 -1.380716 -2.309003 23 1 0 -0.468738 1.380336 -2.308571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342130 0.000000 3 C 2.487114 1.481956 0.000000 4 C 2.896515 2.546506 1.521745 0.000000 5 C 2.425467 2.818176 2.546487 1.481966 0.000000 6 C 1.448297 2.425454 2.896461 2.487135 1.342126 7 H 3.686687 3.298718 2.166966 1.125487 2.120353 8 H 3.679503 3.290436 2.168509 1.125528 2.121385 9 H 3.202441 2.119489 1.125589 2.167310 3.287692 10 H 3.215754 2.122235 1.125404 2.168125 3.301370 11 H 2.133610 1.101335 2.191545 3.527461 3.919458 12 H 1.100619 2.138419 3.495460 3.995724 3.393058 13 H 2.185841 3.393043 3.995653 3.495474 2.138406 14 H 3.438568 3.919449 3.527423 2.191543 1.101332 15 C 3.811931 3.984125 4.582346 4.938676 4.722896 16 C 4.034888 3.869235 3.962351 4.205029 4.334918 17 C 4.269249 4.332185 4.213324 3.953408 3.871245 18 C 4.220464 4.719461 4.945457 4.575302 3.986990 19 O 3.963217 4.531161 5.138895 5.132737 4.534736 20 O 4.111907 4.245056 5.099961 5.719446 5.530128 21 O 4.830131 5.526698 5.725440 5.094157 4.247827 22 H 4.433598 3.932207 3.858789 4.361074 4.822691 23 H 4.862070 4.820145 4.369153 3.849047 3.932894 6 7 8 9 10 6 C 0.000000 7 H 3.210248 0.000000 8 H 3.208047 1.801024 0.000000 9 H 3.673884 2.253828 2.892347 0.000000 10 H 3.692113 2.880245 2.257294 1.800983 0.000000 11 H 3.438561 4.200335 4.191582 2.508012 2.504898 12 H 2.185850 4.760231 4.751988 4.124231 4.137965 13 H 1.100617 4.131038 4.131252 4.744904 4.767056 14 H 2.133606 2.502201 2.510694 4.187821 4.203933 15 C 4.225451 6.062367 4.800336 5.632337 4.260759 16 C 4.273359 5.299551 3.792863 5.018662 3.398166 17 C 4.037463 5.003168 3.370110 5.311539 3.822019 18 C 3.814822 5.622219 4.235810 6.068276 4.828304 19 O 3.967579 6.231025 5.010431 6.236223 5.036441 20 O 4.835422 6.818334 5.725580 6.045049 4.795776 21 O 4.113873 6.035752 4.775317 6.820927 5.752715 22 H 4.866326 5.384436 3.911868 4.789457 3.042372 23 H 4.434685 4.768582 3.017034 5.397311 3.939536 11 12 13 14 15 11 H 0.000000 12 H 2.496348 0.000000 13 H 4.312253 2.462592 0.000000 14 H 5.020688 4.312266 2.496333 0.000000 15 C 4.208949 3.900663 4.571248 5.403528 0.000000 16 C 4.218689 4.496242 4.859520 4.962549 1.497281 17 C 4.956288 4.850536 4.503757 4.225093 2.303708 18 C 5.396391 4.560414 3.909622 4.216979 2.272699 19 O 4.989559 3.989086 4.000197 4.997662 1.409199 20 O 4.181058 3.927191 5.143907 6.315353 1.216785 21 O 6.308631 5.132884 3.934929 4.189520 3.403842 22 H 4.088257 4.949879 5.601238 5.534075 2.267995 23 H 5.528719 5.592795 4.955133 4.093184 3.379182 16 17 18 19 20 16 C 0.000000 17 C 1.348714 0.000000 18 C 2.303710 1.497285 0.000000 19 O 2.356164 2.356170 1.409210 0.000000 20 O 2.506911 3.504528 3.403853 2.241689 0.000000 21 O 3.504531 2.506924 1.216781 2.241685 4.446527 22 H 1.090224 2.216412 3.379186 3.382726 2.925728 23 H 2.216402 1.090226 2.268015 3.382743 4.564763 21 22 23 21 O 0.000000 22 H 4.564774 0.000000 23 H 2.925774 2.761051 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1114587 0.5751967 0.4946491 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.5355410873 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000487 -0.000001 0.000179 Rot= 1.000000 0.000002 -0.000023 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.932834370056E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.28D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.41D-08 Max=6.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.10D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.76D-09 Max=2.15D-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 0.000296650 -0.000000667 0.000132299 2 6 0.000267943 0.000000697 0.000113487 3 6 0.000266453 0.000001433 0.000111485 4 6 0.000226734 0.000001466 0.000084764 5 6 0.000281008 -0.000000993 0.000122220 6 6 0.000313341 -0.000000031 0.000144349 7 1 0.000015979 0.000001435 0.000000628 8 1 0.000013539 -0.000002898 0.000011089 9 1 0.000022688 0.000002693 0.000011586 10 1 0.000024533 -0.000002060 0.000009425 11 1 0.000021168 0.000000155 0.000008559 12 1 0.000025603 -0.000000089 0.000011491 13 1 0.000029877 -0.000000441 0.000013560 14 1 0.000024199 -0.000000076 0.000010693 15 6 -0.000216368 0.000001512 -0.000092287 16 6 -0.000330954 -0.000002049 -0.000164218 17 6 -0.000328860 0.000001045 -0.000163227 18 6 -0.000213688 -0.000001551 -0.000091377 19 8 -0.000189398 0.000000178 -0.000061456 20 8 -0.000242745 0.000002058 -0.000091777 21 8 -0.000237345 -0.000001837 -0.000090276 22 1 -0.000035413 0.000001716 -0.000015530 23 1 -0.000034947 -0.000001695 -0.000015482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330954 RMS 0.000126561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 26 Maximum DWI gradient std dev = 0.003506647 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 15.26986 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389013 -0.722808 1.671682 2 6 0 2.047073 -1.408969 0.724349 3 6 0 2.817578 -0.762161 -0.363831 4 6 0 2.809300 0.759535 -0.371639 5 6 0 2.051474 1.409184 0.723744 6 6 0 1.393651 0.725475 1.673005 7 1 0 3.870785 1.131259 -0.329371 8 1 0 2.387511 1.120282 -1.350794 9 1 0 3.881925 -1.122268 -0.296853 10 1 0 2.419188 -1.136881 -1.347359 11 1 0 2.053136 -2.510238 0.714440 12 1 0 0.829019 -1.228902 2.472692 13 1 0 0.840861 1.233653 2.477687 14 1 0 2.064042 2.510408 0.715484 15 6 0 -1.766725 -1.136339 -0.462209 16 6 0 -0.959753 -0.674483 -1.635810 17 6 0 -0.959218 0.674226 -1.635599 18 6 0 -1.766086 1.136357 -0.462029 19 8 0 -2.245730 0.000082 0.219648 20 8 0 -2.072074 -2.223216 -0.008323 21 8 0 -2.071118 2.223318 -0.008145 22 1 0 -0.484580 -1.380769 -2.316955 23 1 0 -0.483312 1.380326 -2.316429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342125 0.000000 3 C 2.487099 1.481950 0.000000 4 C 2.896501 2.546487 1.521739 0.000000 5 C 2.425455 2.818157 2.546463 1.481961 0.000000 6 C 1.448291 2.425440 2.896434 2.487125 1.342120 7 H 3.687949 3.299850 2.166904 1.125484 2.120421 8 H 3.678225 3.289260 2.168558 1.125517 2.121342 9 H 3.201454 2.119371 1.125609 2.167325 3.286399 10 H 3.216726 2.122375 1.125370 2.168089 3.302594 11 H 2.133606 1.101330 2.191532 3.527431 3.919434 12 H 1.100610 2.138406 3.495437 3.995700 3.393040 13 H 2.185830 3.393022 3.995611 3.495454 2.138391 14 H 3.438555 3.919424 3.527385 2.191529 1.101326 15 C 3.831864 4.003411 4.600600 4.954044 4.739707 16 C 4.056913 3.892406 3.986709 4.226145 4.356220 17 C 4.289988 4.352797 4.236128 3.975751 3.894987 18 C 4.238381 4.735648 4.962257 4.591767 4.006777 19 O 3.980242 4.546241 5.153498 5.145845 4.550346 20 O 4.129500 4.262297 5.115639 5.732070 5.543817 21 O 4.844996 5.539816 5.739246 5.108157 4.265471 22 H 4.455613 3.957220 3.886080 4.383470 4.843682 23 H 4.881988 4.840387 4.393036 3.874130 3.958361 6 7 8 9 10 6 C 0.000000 7 H 3.210975 0.000000 8 H 3.207334 1.800980 0.000000 9 H 3.672329 2.253789 2.893629 0.000000 10 H 3.693602 2.878870 2.257387 1.800937 0.000000 11 H 3.438547 4.201653 4.190188 2.508713 2.504221 12 H 2.185841 4.761750 4.750433 4.123346 4.138828 13 H 1.100607 4.131646 4.130648 4.743048 4.768808 14 H 2.133601 2.501618 2.511292 4.186389 4.205254 15 C 4.244227 6.077925 4.810364 5.651087 4.278476 16 C 4.294956 5.319924 3.808752 5.043329 3.422610 17 C 4.060231 5.024344 3.388314 5.334443 3.844062 18 C 3.835509 5.638434 4.247650 6.085121 4.844372 19 O 3.985415 6.244417 5.018770 6.250967 5.050708 20 O 4.851071 6.831775 5.733158 6.061801 4.810881 21 O 4.132120 6.049958 4.785266 6.834838 5.766045 22 H 4.887104 5.406476 3.929075 4.818091 3.071070 23 H 4.457286 4.792556 3.040016 5.421895 3.962314 11 12 13 14 15 11 H 0.000000 12 H 2.496344 0.000000 13 H 4.312235 2.462589 0.000000 14 H 5.020657 4.312250 2.496324 0.000000 15 C 4.226516 3.919196 4.589048 5.418533 0.000000 16 C 4.239243 4.515183 4.878940 4.981510 1.497283 17 C 4.973708 4.868033 4.524640 4.247264 2.303706 18 C 5.410009 4.576200 3.930340 4.236087 2.272697 19 O 5.002676 4.005083 4.018394 5.012157 1.409193 20 O 4.197872 3.944672 5.159010 6.327602 1.216779 21 O 6.319664 5.146180 3.954544 4.207803 3.403840 22 H 4.111577 4.968835 5.619661 5.552694 2.267978 23 H 5.545829 5.609453 4.975791 4.118081 3.379184 16 17 18 19 20 16 C 0.000000 17 C 1.348709 0.000000 18 C 2.303709 1.497287 0.000000 19 O 2.356161 2.356167 1.409206 0.000000 20 O 2.506900 3.504518 3.403852 2.241691 0.000000 21 O 3.504522 2.506914 1.216774 2.241687 4.446534 22 H 1.090224 2.216423 3.379191 3.382713 2.925685 23 H 2.216411 1.090226 2.268001 3.382732 4.564760 21 22 23 21 O 0.000000 22 H 4.564773 0.000000 23 H 2.925737 2.761095 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1105595 0.5706466 0.4914572 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.0432141278 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000500 -0.000001 0.000178 Rot= 1.000000 0.000003 -0.000019 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.933611182631E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.38D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.76D-09 Max=2.14D-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 0.000269151 -0.000000439 0.000113875 2 6 0.000251704 0.000000382 0.000101793 3 6 0.000266896 0.000001610 0.000111546 4 6 0.000219217 0.000001248 0.000079363 5 6 0.000267404 -0.000000639 0.000112765 6 6 0.000289364 -0.000000398 0.000128468 7 1 0.000014834 0.000001714 0.000000205 8 1 0.000012964 -0.000003548 0.000010788 9 1 0.000022134 0.000003433 0.000013361 10 1 0.000026417 -0.000002208 0.000009488 11 1 0.000019633 0.000000204 0.000007472 12 1 0.000022280 -0.000000097 0.000009356 13 1 0.000027318 -0.000000418 0.000012046 14 1 0.000023294 -0.000000088 0.000010092 15 6 -0.000205366 0.000001400 -0.000084881 16 6 -0.000311796 -0.000002071 -0.000150895 17 6 -0.000309407 0.000000925 -0.000149758 18 6 -0.000202248 -0.000001447 -0.000083809 19 8 -0.000181555 0.000000181 -0.000056736 20 8 -0.000231252 0.000002077 -0.000084056 21 8 -0.000224921 -0.000001851 -0.000082248 22 1 -0.000033292 0.000001672 -0.000014137 23 1 -0.000032771 -0.000001639 -0.000014094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311796 RMS 0.000119073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 28 Maximum DWI gradient std dev = 0.003750217 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 15.52868 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399344 -0.722825 1.675922 2 6 0 2.056918 -1.408957 0.728235 3 6 0 2.828328 -0.762116 -0.359278 4 6 0 2.817943 0.759553 -0.368522 5 6 0 2.061993 1.409178 0.728165 6 6 0 1.404883 0.725448 1.677898 7 1 0 3.879050 1.132680 -0.329403 8 1 0 2.393146 1.118877 -1.346892 9 1 0 3.893060 -1.120704 -0.289917 10 1 0 2.432417 -1.138273 -1.343217 11 1 0 2.062225 -2.510218 0.717756 12 1 0 0.838992 -1.228935 2.476660 13 1 0 0.853288 1.233602 2.483402 14 1 0 2.075042 2.510392 0.720244 15 6 0 -1.774847 -1.136341 -0.465440 16 6 0 -0.971874 -0.674504 -1.641791 17 6 0 -0.971231 0.674200 -1.641533 18 6 0 -1.774075 1.136354 -0.465212 19 8 0 -2.251257 0.000091 0.218204 20 8 0 -2.078941 -2.223214 -0.010720 21 8 0 -2.077779 2.223325 -0.010479 22 1 0 -0.499341 -1.380828 -2.324731 23 1 0 -0.497822 1.380309 -2.324093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342121 0.000000 3 C 2.487082 1.481945 0.000000 4 C 2.896484 2.546462 1.521733 0.000000 5 C 2.425446 2.818139 2.546433 1.481957 0.000000 6 C 1.448286 2.425427 2.896400 2.487114 1.342115 7 H 3.689603 3.301315 2.166833 1.125479 2.120518 8 H 3.676536 3.287727 2.168618 1.125511 2.121273 9 H 3.200226 2.119231 1.125634 2.167354 3.284752 10 H 3.217924 2.122542 1.125334 2.168042 3.304141 11 H 2.133604 1.101324 2.191523 3.527395 3.919410 12 H 1.100601 2.138397 3.495414 3.995672 3.393023 13 H 2.185820 3.393001 3.995561 3.495435 2.138377 14 H 3.438544 3.919399 3.527339 2.191518 1.101320 15 C 3.851223 4.022637 4.619581 4.969661 4.756648 16 C 4.078264 3.915358 4.011739 4.247405 4.377531 17 C 4.310083 4.373218 4.259558 3.998210 3.918688 18 C 4.255772 4.751782 4.979711 4.608466 4.026662 19 O 3.996803 4.561351 5.168813 5.159246 4.566149 20 O 4.146613 4.279534 5.132016 5.744946 5.557659 21 O 4.859439 5.552918 5.753643 5.122394 4.283240 22 H 4.476964 3.981942 3.913974 4.405946 4.864642 23 H 4.901279 4.860392 4.417438 3.899217 3.983688 6 7 8 9 10 6 C 0.000000 7 H 3.211947 0.000000 8 H 3.206370 1.800940 0.000000 9 H 3.670368 2.253773 2.895283 0.000000 10 H 3.695459 2.877116 2.257495 1.800897 0.000000 11 H 3.438533 4.203344 4.188391 2.509604 2.503375 12 H 2.185833 4.763735 4.748386 4.122256 4.139889 13 H 1.100597 4.132469 4.129829 4.740703 4.771002 14 H 2.133598 2.500859 2.512082 4.184552 4.206941 15 C 4.262727 6.093727 4.820284 5.670646 4.297856 16 C 4.316153 5.340388 3.824466 5.068949 3.448684 17 C 4.082545 5.045505 3.406404 5.358160 3.867670 18 C 3.855845 5.654758 4.259507 6.102578 4.862036 19 O 4.003025 6.258059 5.027096 6.266338 5.066627 20 O 4.866526 6.845528 5.740601 6.079333 4.827525 21 O 4.150083 6.064242 4.795308 6.849200 5.780865 22 H 4.907495 5.428570 3.946033 4.847817 3.101195 23 H 4.479404 4.816339 3.062836 5.447273 3.986436 11 12 13 14 15 11 H 0.000000 12 H 2.496343 0.000000 13 H 4.312218 2.462588 0.000000 14 H 5.020627 4.312237 2.496318 0.000000 15 C 4.243891 3.936582 4.606451 5.433797 0.000000 16 C 4.259468 4.533020 4.897888 5.000647 1.497285 17 C 4.990854 4.884500 4.544986 4.269587 2.303704 18 C 5.423477 4.591004 3.950547 4.255466 2.272695 19 O 5.015708 4.020045 4.036195 5.026979 1.409188 20 O 4.214535 3.961059 5.173799 6.340104 1.216773 21 O 6.330592 5.158635 3.973683 4.226380 3.403838 22 H 4.134474 4.986739 5.637641 5.571438 2.267962 23 H 5.562633 5.625162 4.995901 4.143031 3.379187 16 17 18 19 20 16 C 0.000000 17 C 1.348704 0.000000 18 C 2.303708 1.497290 0.000000 19 O 2.356158 2.356165 1.409204 0.000000 20 O 2.506890 3.504509 3.403852 2.241692 0.000000 21 O 3.504514 2.506905 1.216768 2.241688 4.446540 22 H 1.090223 2.216433 3.379195 3.382701 2.925645 23 H 2.216419 1.090226 2.267988 3.382722 4.564757 21 22 23 21 O 0.000000 22 H 4.564772 0.000000 23 H 2.925705 2.761137 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1097583 0.5661368 0.4882648 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 437.5548715161 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000513 -0.000001 0.000177 Rot= 1.000000 0.000004 -0.000015 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.934342744787E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.25D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.35D-08 Max=6.87D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-09 Max=2.13D-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 0.000242896 -0.000000254 0.000096342 2 6 0.000236163 0.000000207 0.000090364 3 6 0.000268488 0.000001646 0.000112265 4 6 0.000210853 0.000000918 0.000073209 5 6 0.000255125 -0.000000373 0.000104329 6 6 0.000267566 -0.000000771 0.000114174 7 1 0.000013247 0.000001955 -0.000000587 8 1 0.000012178 -0.000004456 0.000010825 9 1 0.000020977 0.000004538 0.000015311 10 1 0.000028806 -0.000002214 0.000010264 11 1 0.000018100 0.000000306 0.000006366 12 1 0.000019140 -0.000000029 0.000007159 13 1 0.000025086 -0.000000418 0.000010714 14 1 0.000022553 -0.000000139 0.000009619 15 6 -0.000195038 0.000001297 -0.000078012 16 6 -0.000294042 -0.000002107 -0.000138705 17 6 -0.000291306 0.000000793 -0.000137396 18 6 -0.000191417 -0.000001352 -0.000076762 19 8 -0.000173892 0.000000185 -0.000052185 20 8 -0.000220415 0.000002087 -0.000076889 21 8 -0.000212992 -0.000001867 -0.000074709 22 1 -0.000031325 0.000001629 -0.000012865 23 1 -0.000030750 -0.000001581 -0.000012831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294042 RMS 0.000112181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 28 Maximum DWI gradient std dev = 0.004620103 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 15.78748 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409199 -0.722847 1.679673 2 6 0 2.066676 -1.408943 0.731898 3 6 0 2.839788 -0.762059 -0.354374 4 6 0 2.826697 0.759572 -0.365472 5 6 0 2.072635 1.409173 0.732524 6 6 0 1.415908 0.725417 1.682497 7 1 0 3.887282 1.134507 -0.329924 8 1 0 2.398457 1.117047 -1.343018 9 1 0 3.904968 -1.118697 -0.281449 10 1 0 2.447503 -1.140046 -1.339022 11 1 0 2.071055 -2.510196 0.720719 12 1 0 0.847966 -1.228972 2.479773 13 1 0 0.865441 1.233539 2.488781 14 1 0 2.086364 2.510376 0.725084 15 6 0 -1.783022 -1.136343 -0.468584 16 6 0 -0.983987 -0.674530 -1.647626 17 6 0 -0.983214 0.674169 -1.647310 18 6 0 -1.782087 1.136351 -0.468296 19 8 0 -2.256865 0.000101 0.216811 20 8 0 -2.085880 -2.223211 -0.013040 21 8 0 -2.084462 2.223332 -0.012720 22 1 0 -0.514068 -1.380893 -2.332326 23 1 0 -0.512246 1.380282 -2.331552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342118 0.000000 3 C 2.487061 1.481941 0.000000 4 C 2.896461 2.546430 1.521728 0.000000 5 C 2.425438 2.818122 2.546394 1.481954 0.000000 6 C 1.448282 2.425413 2.896354 2.487101 1.342111 7 H 3.691766 3.303212 2.166750 1.125469 2.120656 8 H 3.674303 3.285723 2.168693 1.125511 2.121172 9 H 3.198681 2.119064 1.125663 2.167399 3.282638 10 H 3.219417 2.122744 1.125296 2.167979 3.306107 11 H 2.133603 1.101318 2.191520 3.527348 3.919387 12 H 1.100593 2.138390 3.495391 3.995636 3.393008 13 H 2.185811 3.392979 3.995495 3.495415 2.138364 14 H 3.438535 3.919374 3.527281 2.191511 1.101314 15 C 3.869918 4.041737 4.639343 4.985442 4.773720 16 C 4.098852 3.938024 4.037501 4.268709 4.398849 17 C 4.329447 4.393383 4.283664 4.020675 3.942342 18 C 4.272552 4.767805 4.997866 4.625303 4.046639 19 O 4.012811 4.576432 5.184883 5.172858 4.582141 20 O 4.163166 4.296706 5.149144 5.758005 5.571654 21 O 4.873380 5.565952 5.768668 5.136781 4.301128 22 H 4.497568 4.006307 3.942537 4.428410 4.885572 23 H 4.919861 4.880096 4.442408 3.924193 4.008866 6 7 8 9 10 6 C 0.000000 7 H 3.213236 0.000000 8 H 3.205077 1.800907 0.000000 9 H 3.667869 2.253795 2.897422 0.000000 10 H 3.697798 2.874862 2.257629 1.800866 0.000000 11 H 3.438521 4.205519 4.186059 2.510747 2.502310 12 H 2.185828 4.766327 4.745688 4.120895 4.141210 13 H 1.100588 4.133573 4.128727 4.737711 4.773771 14 H 2.133596 2.499873 2.513128 4.182177 4.209101 15 C 4.280941 6.109692 4.829820 5.691095 4.319145 16 C 4.336942 5.360804 3.839721 5.095645 3.476645 17 C 4.104392 5.066473 3.424096 5.382775 3.893101 18 C 3.875817 5.671058 4.271119 6.120682 4.881554 19 O 4.020396 6.271869 5.035142 6.282369 5.084450 20 O 4.881780 6.859545 5.747647 6.097725 4.845930 21 O 4.167746 6.078478 4.805218 6.864011 5.797421 22 H 4.927490 5.450572 3.962478 4.878803 3.132980 23 H 4.501024 4.839707 3.085236 5.473535 4.012141 11 12 13 14 15 11 H 0.000000 12 H 2.496348 0.000000 13 H 4.312203 2.462589 0.000000 14 H 5.020597 4.312226 2.496316 0.000000 15 C 4.260965 3.952655 4.623494 5.449363 0.000000 16 C 4.279253 4.549602 4.916398 5.020004 1.497287 17 C 5.007624 4.899794 4.564830 4.292112 2.303702 18 C 5.436705 4.604676 3.970284 4.275163 2.272694 19 O 5.028559 4.033807 4.053642 5.042169 1.409183 20 O 4.230942 3.976190 5.188307 6.352897 1.216769 21 O 6.341336 5.170112 3.992384 4.245297 3.403835 22 H 4.156834 5.003450 5.655207 5.590347 2.267948 23 H 5.579034 5.639790 5.015492 4.168082 3.379190 16 17 18 19 20 16 C 0.000000 17 C 1.348699 0.000000 18 C 2.303708 1.497292 0.000000 19 O 2.356156 2.356163 1.409202 0.000000 20 O 2.506881 3.504500 3.403852 2.241692 0.000000 21 O 3.504507 2.506899 1.216762 2.241688 4.446544 22 H 1.090224 2.216444 3.379200 3.382689 2.925608 23 H 2.216427 1.090226 2.267977 3.382713 4.564755 21 22 23 21 O 0.000000 22 H 4.564773 0.000000 23 H 2.925676 2.761176 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1090566 0.5616751 0.4850784 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 437.0713932980 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000525 -0.000001 0.000176 Rot= 1.000000 0.000005 -0.000011 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.935033126899E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.07D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=2.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.23D-07 Max=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.31D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.74D-09 Max=2.12D-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 0.000217759 -0.000000104 0.000079571 2 6 0.000221253 0.000000212 0.000078929 3 6 0.000271508 0.000001480 0.000113682 4 6 0.000201372 0.000000388 0.000065915 5 6 0.000244270 -0.000000208 0.000096935 6 6 0.000248078 -0.000001176 0.000101524 7 1 0.000010949 0.000002086 -0.000001847 8 1 0.000011189 -0.000005758 0.000011405 9 1 0.000018800 0.000006189 0.000017467 10 1 0.000031923 -0.000001939 0.000012156 11 1 0.000016550 0.000000493 0.000005205 12 1 0.000016198 0.000000161 0.000004816 13 1 0.000023218 -0.000000453 0.000009575 14 1 0.000021997 -0.000000255 0.000009285 15 6 -0.000185357 0.000001192 -0.000071677 16 6 -0.000277535 -0.000002150 -0.000127539 17 6 -0.000274401 0.000000647 -0.000126033 18 6 -0.000181146 -0.000001263 -0.000070202 19 8 -0.000166460 0.000000186 -0.000047843 20 8 -0.000210250 0.000002090 -0.000070274 21 8 -0.000201560 -0.000001885 -0.000067662 22 1 -0.000029497 0.000001586 -0.000011706 23 1 -0.000028859 -0.000001520 -0.000011682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277535 RMS 0.000105879 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 8 Maximum DWI gradient std dev = 0.006864405 at pt 52 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 16.04628 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418502 -0.722872 1.682887 2 6 0 2.076286 -1.408927 0.735298 3 6 0 2.852028 -0.761983 -0.349059 4 6 0 2.835450 0.759588 -0.362559 5 6 0 2.083412 1.409169 0.736836 6 6 0 1.426738 0.725380 1.686817 7 1 0 3.895325 1.136856 -0.331250 8 1 0 2.403092 1.114652 -1.339179 9 1 0 3.917732 -1.116106 -0.271139 10 1 0 2.464770 -1.142310 -1.334750 11 1 0 2.079510 -2.510169 0.723248 12 1 0 0.855789 -1.229012 2.481929 13 1 0 0.877401 1.233459 2.493884 14 1 0 2.098085 2.510358 0.730062 15 6 0 -1.791233 -1.136346 -0.471633 16 6 0 -0.996068 -0.674563 -1.653302 17 6 0 -0.995138 0.674132 -1.652917 18 6 0 -1.790098 1.136347 -0.471272 19 8 0 -2.262539 0.000113 0.215474 20 8 0 -2.092878 -2.223207 -0.015278 21 8 0 -2.091144 2.223339 -0.014856 22 1 0 -0.528732 -1.380966 -2.339727 23 1 0 -0.526545 1.380245 -2.338789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342117 0.000000 3 C 2.487033 1.481939 0.000000 4 C 2.896425 2.546386 1.521722 0.000000 5 C 2.425431 2.818106 2.546339 1.481953 0.000000 6 C 1.448280 2.425400 2.896289 2.487083 1.342108 7 H 3.694589 3.305668 2.166651 1.125454 2.120847 8 H 3.671348 3.283095 2.168788 1.125518 2.121031 9 H 3.196717 2.118864 1.125699 2.167468 3.279902 10 H 3.221295 2.122994 1.125257 2.167896 3.308617 11 H 2.133605 1.101313 2.191525 3.527285 3.919364 12 H 1.100587 2.138388 3.495365 3.995585 3.392994 13 H 2.185803 3.392957 3.995406 3.495394 2.138354 14 H 3.438529 3.919350 3.527202 2.191512 1.101307 15 C 3.887843 4.060626 4.659941 5.001266 4.790921 16 C 4.118573 3.960310 4.064054 4.289911 4.420169 17 C 4.347973 4.413202 4.308498 4.042985 3.965938 18 C 4.288614 4.783634 5.016765 4.642140 4.066698 19 O 4.028160 4.591406 5.201757 5.186561 4.598320 20 O 4.179062 4.313738 5.167076 5.771142 5.585806 21 O 4.886728 5.578849 5.784357 5.151193 4.319124 22 H 4.517326 4.030221 3.971831 4.450718 4.906464 23 H 4.937630 4.899410 4.467988 3.948887 4.033878 6 7 8 9 10 6 C 0.000000 7 H 3.214938 0.000000 8 H 3.203350 1.800882 0.000000 9 H 3.664656 2.253875 2.900194 0.000000 10 H 3.700762 2.871950 2.257809 1.800847 0.000000 11 H 3.438510 4.208318 4.183018 2.512226 2.500964 12 H 2.185825 4.769705 4.742127 4.119177 4.142870 13 H 1.100579 4.135043 4.127254 4.733859 4.777286 14 H 2.133596 2.498593 2.514515 4.179086 4.211875 15 C 4.298868 6.125692 4.838594 5.712520 4.342646 16 C 4.357318 5.380965 3.854121 5.123550 3.506802 17 C 4.125765 5.086998 3.440996 5.408378 3.920670 18 C 3.895417 5.687148 4.282123 6.139456 4.903241 19 O 4.037527 6.285729 5.042544 6.299085 5.104486 20 O 4.896834 6.873750 5.753934 6.117071 4.866364 21 O 4.185101 6.092485 4.814683 6.879256 5.816018 22 H 4.947081 5.472266 3.978040 4.911237 3.166701 23 H 4.522130 4.862344 3.106852 5.500776 4.039720 11 12 13 14 15 11 H 0.000000 12 H 2.496360 0.000000 13 H 4.312189 2.462595 0.000000 14 H 5.020566 4.312218 2.496319 0.000000 15 C 4.277591 3.967221 4.640245 5.465283 0.000000 16 C 4.298444 4.564747 4.934530 5.039635 1.497289 17 C 5.023882 4.913740 4.584235 4.314898 2.303700 18 C 5.449571 4.617037 3.989628 4.295239 2.272693 19 O 5.041104 4.046175 4.070812 5.057783 1.409179 20 O 4.246950 3.989875 5.202594 6.366030 1.216764 21 O 6.351791 5.180451 4.010723 4.264613 3.403832 22 H 4.178497 5.018800 5.672409 5.609472 2.267934 23 H 5.594900 5.653175 5.034614 4.193290 3.379192 16 17 18 19 20 16 C 0.000000 17 C 1.348695 0.000000 18 C 2.303708 1.497294 0.000000 19 O 2.356154 2.356161 1.409201 0.000000 20 O 2.506873 3.504493 3.403852 2.241692 0.000000 21 O 3.504501 2.506893 1.216756 2.241687 4.446546 22 H 1.090224 2.216454 3.379206 3.382679 2.925574 23 H 2.216434 1.090227 2.267967 3.382706 4.564752 21 22 23 21 O 0.000000 22 H 4.564775 0.000000 23 H 2.925652 2.761212 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1084561 0.5572720 0.4819068 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 436.5940054782 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000535 -0.000001 0.000174 Rot= 1.000000 0.000006 -0.000007 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.935686473602E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.65D-06 Max=2.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.22D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.28D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.08D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.74D-09 Max=2.11D-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 0.000193561 0.000000051 0.000063408 2 6 0.000206965 0.000000446 0.000067110 3 6 0.000276378 0.000001034 0.000115775 4 6 0.000190500 -0.000000472 0.000056947 5 6 0.000234987 -0.000000154 0.000090546 6 6 0.000231073 -0.000001676 0.000090634 7 1 0.000007494 0.000001956 -0.000003694 8 1 0.000010072 -0.000007668 0.000012892 9 1 0.000014940 0.000008669 0.000019847 10 1 0.000036098 -0.000001152 0.000015806 11 1 0.000014960 0.000000816 0.000003951 12 1 0.000013478 0.000000533 0.000002207 13 1 0.000021760 -0.000000539 0.000008645 14 1 0.000021660 -0.000000486 0.000009114 15 6 -0.000176302 0.000001093 -0.000065842 16 6 -0.000262127 -0.000002200 -0.000117306 17 6 -0.000258529 0.000000481 -0.000115563 18 6 -0.000171401 -0.000001180 -0.000064106 19 8 -0.000159322 0.000000178 -0.000043745 20 8 -0.000200770 0.000002074 -0.000064229 21 8 -0.000190615 -0.000001893 -0.000061107 22 1 -0.000027779 0.000001539 -0.000010648 23 1 -0.000027080 -0.000001451 -0.000010642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276378 RMS 0.000100179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 39 Maximum DWI gradient std dev = 0.011617844 at pt 53 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 16.30507 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427164 -0.722900 1.685509 2 6 0 2.085668 -1.408909 0.738386 3 6 0 2.865121 -0.761881 -0.343258 4 6 0 2.844042 0.759598 -0.359877 5 6 0 2.094335 1.409167 0.741119 6 6 0 1.437395 0.725335 1.690882 7 1 0 3.902963 1.139870 -0.333803 8 1 0 2.406581 1.111511 -1.335385 9 1 0 3.931437 -1.112743 -0.258601 10 1 0 2.484611 -1.145203 -1.330369 11 1 0 2.087437 -2.510136 0.725233 12 1 0 0.862281 -1.229052 2.483003 13 1 0 0.889283 1.233357 2.498806 14 1 0 2.110298 2.510336 0.735253 15 6 0 -1.799455 -1.136351 -0.474579 16 6 0 -1.008076 -0.674603 -1.658803 17 6 0 -1.006956 0.674089 -1.658335 18 6 0 -1.798076 1.136342 -0.474127 19 8 0 -2.268254 0.000126 0.214201 20 8 0 -2.099915 -2.223201 -0.017429 21 8 0 -2.097794 2.223345 -0.016880 22 1 0 -0.543286 -1.381048 -2.346912 23 1 0 -0.540660 1.380195 -2.345778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342117 0.000000 3 C 2.486993 1.481940 0.000000 4 C 2.896368 2.546318 1.521716 0.000000 5 C 2.425428 2.818091 2.546259 1.481956 0.000000 6 C 1.448281 2.425388 2.896194 2.487055 1.342106 7 H 3.698258 3.308841 2.166533 1.125433 2.121111 8 H 3.667441 3.279639 2.168911 1.125536 2.120841 9 H 3.194202 2.118622 1.125745 2.167567 3.276342 10 H 3.223671 2.123310 1.125216 2.167789 3.311825 11 H 2.133612 1.101306 2.191542 3.527190 3.919341 12 H 1.100581 2.138390 3.495335 3.995506 3.392980 13 H 2.185797 3.392932 3.995277 3.495368 2.138346 14 H 3.438528 3.919324 3.527088 2.191523 1.101300 15 C 3.904867 4.079185 4.681425 5.016956 4.808242 16 C 4.137287 3.982082 4.091446 4.310795 4.441473 17 C 4.365525 4.432547 4.334099 4.064910 3.989452 18 C 4.303833 4.799163 5.036446 4.658782 4.086823 19 O 4.042726 4.606169 5.219479 5.200186 4.614676 20 O 4.194185 4.330524 5.185866 5.784209 5.600110 21 O 4.899369 5.591517 5.800744 5.165457 4.337211 22 H 4.536106 4.053547 4.001905 4.472658 4.927300 23 H 4.954454 4.918208 4.494210 3.973053 4.058691 6 7 8 9 10 6 C 0.000000 7 H 3.217175 0.000000 8 H 3.201055 1.800869 0.000000 9 H 3.660500 2.254049 2.903784 0.000000 10 H 3.704529 2.868174 2.258068 1.800846 0.000000 11 H 3.438503 4.211915 4.179034 2.514154 2.499257 12 H 2.185826 4.774090 4.737424 4.116994 4.144972 13 H 1.100570 4.136989 4.125296 4.728867 4.781757 14 H 2.133601 2.496939 2.516354 4.175045 4.215432 15 C 4.316514 6.141545 4.846093 5.735009 4.368716 16 C 4.377276 5.400578 3.867129 5.152798 3.539520 17 C 4.146653 5.106725 3.456569 5.435049 3.950750 18 C 3.914648 5.702767 4.292031 6.158909 4.927475 19 O 4.054424 6.299464 5.048810 6.316502 5.127105 20 O 4.911696 6.888025 5.758978 6.137466 4.889149 21 O 4.202148 6.106017 4.823280 6.894893 5.837020 22 H 4.966259 5.493339 3.992212 4.945320 3.202678 23 H 4.542705 4.883809 3.127190 5.529079 4.069516 11 12 13 14 15 11 H 0.000000 12 H 2.496385 0.000000 13 H 4.312177 2.462608 0.000000 14 H 5.020533 4.312215 2.496332 0.000000 15 C 4.293572 3.980040 4.656806 5.481622 0.000000 16 C 4.316829 4.578232 4.952373 5.059604 1.497290 17 C 5.039439 4.926121 4.603295 4.338010 2.303698 18 C 5.461911 4.627872 4.008696 4.315767 2.272693 19 O 5.053179 4.056919 4.087826 5.073891 1.409174 20 O 4.262370 4.001887 5.216756 6.379561 1.216760 21 O 6.361818 5.189461 4.028819 4.284403 3.403829 22 H 4.199240 5.032574 5.689319 5.628865 2.267922 23 H 5.610051 5.665115 5.053344 4.218714 3.379194 16 17 18 19 20 16 C 0.000000 17 C 1.348692 0.000000 18 C 2.303709 1.497297 0.000000 19 O 2.356152 2.356159 1.409201 0.000000 20 O 2.506866 3.504486 3.403852 2.241690 0.000000 21 O 3.504496 2.506889 1.216750 2.241686 4.446547 22 H 1.090224 2.216465 3.379212 3.382670 2.925544 23 H 2.216440 1.090227 2.267959 3.382700 4.564751 21 22 23 21 O 0.000000 22 H 4.564777 0.000000 23 H 2.925633 2.761245 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1079592 0.5529425 0.4787622 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 436.1244717301 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000543 -0.000001 0.000172 Rot= 1.000000 0.000008 -0.000003 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.936307209574E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=2.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.25D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.08D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.73D-09 Max=2.11D-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 0.000170095 0.000000286 0.000047691 2 6 0.000193378 0.000000958 0.000054395 3 6 0.000283702 0.000000222 0.000118434 4 6 0.000178025 -0.000001845 0.000045543 5 6 0.000227533 -0.000000217 0.000085075 6 6 0.000216740 -0.000002378 0.000081648 7 1 0.000002126 0.000001283 -0.000006270 8 1 0.000009028 -0.000010527 0.000015930 9 1 0.000008348 0.000012400 0.000022428 10 1 0.000041795 0.000000536 0.000022211 11 1 0.000013306 0.000001361 0.000002540 12 1 0.000011032 0.000001185 -0.000000817 13 1 0.000020779 -0.000000711 0.000007937 14 1 0.000021580 -0.000000909 0.000009123 15 6 -0.000167832 0.000000985 -0.000060494 16 6 -0.000247661 -0.000002249 -0.000107905 17 6 -0.000243546 0.000000295 -0.000105903 18 6 -0.000162159 -0.000001098 -0.000058453 19 8 -0.000152548 0.000000166 -0.000039919 20 8 -0.000192018 0.000002038 -0.000058765 21 8 -0.000180159 -0.000001893 -0.000055035 22 1 -0.000026153 0.000001483 -0.000009692 23 1 -0.000025392 -0.000001369 -0.000009704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283702 RMS 0.000095141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.020500562 at pt 53 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 16.56384 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435076 -0.722931 1.687474 2 6 0 2.094716 -1.408888 0.741100 3 6 0 2.879133 -0.761740 -0.336887 4 6 0 2.852257 0.759591 -0.357550 5 6 0 2.105414 1.409166 0.745398 6 6 0 1.447910 0.725280 1.694732 7 1 0 3.909900 1.143715 -0.338119 8 1 0 2.408321 1.107394 -1.331643 9 1 0 3.946156 -1.108375 -0.243381 10 1 0 2.507476 -1.148885 -1.325829 11 1 0 2.094641 -2.510090 0.726537 12 1 0 0.867231 -1.229086 2.482854 13 1 0 0.901246 1.233225 2.503673 14 1 0 2.123113 2.510305 0.740745 15 6 0 -1.807647 -1.136358 -0.477411 16 6 0 -1.019946 -0.674651 -1.664103 17 6 0 -1.018599 0.674037 -1.663534 18 6 0 -1.805973 1.136335 -0.476847 19 8 0 -2.273982 0.000140 0.212994 20 8 0 -2.106964 -2.223195 -0.019489 21 8 0 -2.104372 2.223350 -0.018781 22 1 0 -0.557652 -1.381140 -2.353847 23 1 0 -0.554504 1.380132 -2.352479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342120 0.000000 3 C 2.486935 1.481947 0.000000 4 C 2.896273 2.546213 1.521709 0.000000 5 C 2.425428 2.818078 2.546137 1.481963 0.000000 6 C 1.448286 2.425375 2.896050 2.487012 1.342106 7 H 3.702992 3.312913 2.166389 1.125406 2.121472 8 H 3.662290 3.275101 2.169070 1.125568 2.120594 9 H 3.190970 2.118334 1.125804 2.167706 3.271701 10 H 3.226681 2.123715 1.125174 2.167653 3.315909 11 H 2.133627 1.101298 2.191581 3.527045 3.919316 12 H 1.100577 2.138400 3.495297 3.995380 3.392967 13 H 2.185795 3.392904 3.995085 3.495335 2.138342 14 H 3.438533 3.919296 3.526916 2.191552 1.101291 15 C 3.920829 4.097253 4.703827 5.032265 4.825660 16 C 4.154821 4.003153 4.119698 4.331061 4.462720 17 C 4.381928 4.451244 4.360478 4.086127 4.012833 18 C 4.318050 4.814243 5.056926 4.674963 4.106979 19 O 4.056358 4.620583 5.238075 5.213503 4.631190 20 O 4.208391 4.346919 5.205550 5.796996 5.614555 21 O 4.911168 5.603830 5.817841 5.179336 4.355360 22 H 4.553733 4.076092 4.032776 4.493930 4.948035 23 H 4.970163 4.936317 4.521072 3.996352 4.083240 6 7 8 9 10 6 C 0.000000 7 H 3.220088 0.000000 8 H 3.198023 1.800874 0.000000 9 H 3.655107 2.254374 2.908415 0.000000 10 H 3.709307 2.863281 2.258464 1.800870 0.000000 11 H 3.438500 4.216510 4.173810 2.516675 2.497102 12 H 2.185834 4.779739 4.731225 4.114208 4.147638 13 H 1.100561 4.139540 4.122713 4.722380 4.787432 14 H 2.133613 2.494819 2.518789 4.169753 4.219968 15 C 4.333884 6.156986 4.851651 5.758628 4.397755 16 C 4.396805 5.419232 3.878045 5.183506 3.575197 17 C 4.167042 5.125176 3.470120 5.462840 3.983754 18 C 3.933507 5.717561 4.300209 6.179014 4.954679 19 O 4.071100 6.312835 5.053304 6.334603 5.152725 20 O 4.926376 6.902192 5.762150 6.158994 4.914643 21 O 4.218892 6.118746 4.830462 6.910841 5.860843 22 H 4.985005 5.513354 4.004335 4.981240 3.241261 23 H 4.562719 4.903513 3.145604 5.558498 4.101909 11 12 13 14 15 11 H 0.000000 12 H 2.496429 0.000000 13 H 4.312170 2.462634 0.000000 14 H 5.020496 4.312218 2.496358 0.000000 15 C 4.308651 3.990832 4.673316 5.498448 0.000000 16 C 4.334126 4.589782 4.970043 5.079967 1.497292 17 C 5.054045 4.936676 4.622132 4.361513 2.303696 18 C 5.473513 4.636925 4.027644 4.336825 2.272694 19 O 5.064568 4.065770 4.104848 5.090570 1.409169 20 O 4.276955 4.011958 5.230918 6.393554 1.216757 21 O 6.371237 5.196914 4.046833 4.304748 3.403825 22 H 4.218762 5.044512 5.706031 5.648571 2.267911 23 H 5.624245 5.675367 5.071784 4.244404 3.379196 16 17 18 19 20 16 C 0.000000 17 C 1.348689 0.000000 18 C 2.303711 1.497299 0.000000 19 O 2.356150 2.356158 1.409202 0.000000 20 O 2.506861 3.504479 3.403853 2.241687 0.000000 21 O 3.504493 2.506887 1.216744 2.241684 4.446546 22 H 1.090225 2.216475 3.379219 3.382662 2.925518 23 H 2.216445 1.090228 2.267952 3.382695 4.564749 21 22 23 21 O 0.000000 22 H 4.564781 0.000000 23 H 2.925620 2.761274 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1075693 0.5487080 0.4756618 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.6653738090 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000547 -0.000002 0.000169 Rot= 1.000000 0.000011 0.000002 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.936900357901E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.11D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=2.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.08D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.73D-09 Max=2.10D-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 0.000147157 0.000000745 0.000032295 2 6 0.000180696 0.000001810 0.000040087 3 6 0.000294297 -0.000001027 0.000121374 4 6 0.000163868 -0.000003954 0.000030708 5 6 0.000222291 -0.000000399 0.000080274 6 6 0.000205294 -0.000003459 0.000074764 7 1 -0.000006359 -0.000000427 -0.000009711 8 1 0.000008483 -0.000014851 0.000021580 9 1 -0.000002523 0.000017978 0.000025079 10 1 0.000049599 0.000003738 0.000032838 11 1 0.000011571 0.000002255 0.000000905 12 1 0.000008932 0.000002248 -0.000004450 13 1 0.000020358 -0.000001032 0.000007436 14 1 0.000021802 -0.000001655 0.000009323 15 6 -0.000159952 0.000000876 -0.000055621 16 6 -0.000234017 -0.000002291 -0.000099273 17 6 -0.000229295 0.000000082 -0.000096962 18 6 -0.000153383 -0.000001012 -0.000053219 19 8 -0.000146220 0.000000145 -0.000036386 20 8 -0.000184007 0.000001963 -0.000053896 21 8 -0.000170227 -0.000001872 -0.000049446 22 1 -0.000024594 0.000001411 -0.000008835 23 1 -0.000023770 -0.000001271 -0.000008864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294297 RMS 0.000090911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.035867065 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 16.82258 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442115 -0.722962 1.688716 2 6 0 2.103293 -1.408862 0.743364 3 6 0 2.894102 -0.761543 -0.329859 4 6 0 2.859816 0.759552 -0.355727 5 6 0 2.116643 1.409166 0.749694 6 6 0 1.458317 0.725213 1.698415 7 1 0 3.915759 1.148559 -0.344830 8 1 0 2.407595 1.102023 -1.327953 9 1 0 3.961908 -1.102722 -0.225000 10 1 0 2.533824 -1.153519 -1.321056 11 1 0 2.100883 -2.510026 0.726997 12 1 0 0.870413 -1.229103 2.481333 13 1 0 0.913479 1.233051 2.508642 14 1 0 2.136644 2.510260 0.746636 15 6 0 -1.815748 -1.136367 -0.480114 16 6 0 -1.031581 -0.674708 -1.669165 17 6 0 -1.029965 0.673978 -1.668475 18 6 0 -1.813723 1.136327 -0.479414 19 8 0 -2.279679 0.000156 0.211858 20 8 0 -2.113979 -2.223188 -0.021452 21 8 0 -2.110821 2.223354 -0.020548 22 1 0 -0.571709 -1.381243 -2.360481 23 1 0 -0.567948 1.380053 -2.358836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342127 0.000000 3 C 2.486846 1.481961 0.000000 4 C 2.896114 2.546046 1.521702 0.000000 5 C 2.425432 2.818066 2.545949 1.481978 0.000000 6 C 1.448298 2.425364 2.895828 2.486941 1.342109 7 H 3.709018 3.318071 2.166216 1.125371 2.121960 8 H 3.655546 3.269174 2.169276 1.125617 2.120285 9 H 3.186830 2.117994 1.125881 2.167894 3.265672 10 H 3.230471 2.124238 1.125130 2.167481 3.321054 11 H 2.133653 1.101288 2.191652 3.526814 3.919289 12 H 1.100574 2.138421 3.495245 3.995171 3.392952 13 H 2.185800 3.392870 3.994792 3.495288 2.138345 14 H 3.438547 3.919265 3.526653 2.191611 1.101280 15 C 3.935531 4.114613 4.727131 5.046869 4.843126 16 C 4.170955 4.023271 4.148768 4.350309 4.483829 17 C 4.396971 4.469059 4.387587 4.106218 4.035986 18 C 4.331077 4.828684 5.078179 4.690333 4.127097 19 O 4.068877 4.634466 5.257534 5.226208 4.647820 20 O 4.221511 4.362735 5.226127 5.809227 5.629105 21 O 4.921963 5.615631 5.835627 5.192522 4.373514 22 H 4.569991 4.097591 4.064395 4.514134 4.968582 23 H 4.984546 4.953506 4.548513 4.018337 4.107412 6 7 8 9 10 6 C 0.000000 7 H 3.223831 0.000000 8 H 3.194060 1.800904 0.000000 9 H 3.648128 2.254940 2.914327 0.000000 10 H 3.715313 2.856978 2.259082 1.800929 0.000000 11 H 3.438504 4.222301 4.166988 2.519964 2.494408 12 H 2.185850 4.786920 4.723107 4.110664 4.151002 13 H 1.100553 4.142840 4.119346 4.713974 4.794562 14 H 2.133636 2.492143 2.521996 4.162848 4.225681 15 C 4.350974 6.171658 4.854467 5.783384 4.430153 16 C 4.415876 5.436390 3.886017 5.215721 3.614216 17 C 4.186899 5.141736 3.480804 5.491729 4.020079 18 C 3.951987 5.731075 4.305893 6.199677 4.985271 19 O 4.087564 6.325518 5.055261 6.353314 5.181757 20 O 4.940881 6.915994 5.762690 6.181689 4.943201 21 O 4.235329 6.130253 4.835573 6.926949 5.887896 22 H 5.003279 5.531737 4.013599 5.019118 3.282773 23 H 4.582123 4.920715 3.161309 5.589010 4.137266 11 12 13 14 15 11 H 0.000000 12 H 2.496500 0.000000 13 H 4.312169 2.462682 0.000000 14 H 5.020451 4.312232 2.496409 0.000000 15 C 4.322506 3.999279 4.689934 5.515814 0.000000 16 C 4.349979 4.599084 4.987672 5.100761 1.497294 17 C 5.067383 4.945104 4.640888 4.385442 2.303693 18 C 5.484109 4.643907 4.046661 4.358473 2.272695 19 O 5.075008 4.072429 4.122076 5.107888 1.409163 20 O 4.290397 4.019793 5.245232 6.408063 1.216755 21 O 6.379824 5.202560 4.064959 4.325718 3.403821 22 H 4.236675 5.054308 5.722646 5.668611 2.267901 23 H 5.637175 5.683644 5.090046 4.270380 3.379196 16 17 18 19 20 16 C 0.000000 17 C 1.348686 0.000000 18 C 2.303714 1.497300 0.000000 19 O 2.356148 2.356156 1.409205 0.000000 20 O 2.506857 3.504474 3.403854 2.241684 0.000000 21 O 3.504491 2.506886 1.216739 2.241682 4.446543 22 H 1.090226 2.216485 3.379226 3.382654 2.925495 23 H 2.216448 1.090230 2.267947 3.382692 4.564747 21 22 23 21 O 0.000000 22 H 4.564786 0.000000 23 H 2.925611 2.761300 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1072907 0.5445991 0.4726302 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.2204300192 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000547 -0.000002 0.000167 Rot= 1.000000 0.000014 0.000005 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.937471953415E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.63D-06 Max=2.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.20D-08 Max=6.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.08D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.73D-09 Max=2.09D-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 0.000124556 0.000001651 0.000017124 2 6 0.000169353 0.000003044 0.000023440 3 6 0.000309076 -0.000002692 0.000124063 4 6 0.000148199 -0.000007027 0.000011261 5 6 0.000219726 -0.000000703 0.000075668 6 6 0.000196900 -0.000005158 0.000070184 7 1 -0.000019674 -0.000003921 -0.000014070 8 1 0.000009191 -0.000021317 0.000031396 9 1 -0.000019678 0.000026104 0.000027478 10 1 0.000060111 0.000009308 0.000049562 11 1 0.000009763 0.000003675 -0.000001027 12 1 0.000007288 0.000003891 -0.000008896 13 1 0.000020604 -0.000001615 0.000007083 14 1 0.000022390 -0.000002907 0.000009709 15 6 -0.000152645 0.000000749 -0.000051209 16 6 -0.000221054 -0.000002313 -0.000091334 17 6 -0.000215662 -0.000000158 -0.000088694 18 6 -0.000145090 -0.000000916 -0.000048387 19 8 -0.000140434 0.000000124 -0.000033167 20 8 -0.000176793 0.000001847 -0.000049646 21 8 -0.000160849 -0.000001825 -0.000044335 22 1 -0.000023081 0.000001313 -0.000008080 23 1 -0.000022197 -0.000001151 -0.000008122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309076 RMS 0.000087786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 9 Maximum DWI gradient std dev = 0.060580164 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25870 NET REACTION COORDINATE UP TO THIS POINT = 17.08127 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448155 -0.722989 1.689174 2 6 0 2.111241 -1.408828 0.745097 3 6 0 2.910003 -0.761263 -0.322107 4 6 0 2.866400 0.759456 -0.354567 5 6 0 2.127989 1.409165 0.754021 6 6 0 1.468644 0.725129 1.701985 7 1 0 3.920099 1.154527 -0.354571 8 1 0 2.403659 1.095110 -1.324300 9 1 0 3.978621 -1.095493 -0.203046 10 1 0 2.564018 -1.159230 -1.315955 11 1 0 2.105912 -2.509932 0.726442 12 1 0 0.871617 -1.229085 2.478308 13 1 0 0.926177 1.232816 2.513884 14 1 0 2.150974 2.510189 0.753006 15 6 0 -1.823677 -1.136378 -0.482670 16 6 0 -1.042847 -0.674773 -1.673937 17 6 0 -1.040918 0.673909 -1.673106 18 6 0 -1.821238 1.136317 -0.481807 19 8 0 -2.285289 0.000171 0.210795 20 8 0 -2.120897 -2.223180 -0.023312 21 8 0 -2.117070 2.223357 -0.022170 22 1 0 -0.585293 -1.381357 -2.366743 23 1 0 -0.580825 1.379960 -2.364777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342140 0.000000 3 C 2.486709 1.481988 0.000000 4 C 2.895849 2.545778 1.521691 0.000000 5 C 2.425441 2.818057 2.545654 1.482005 0.000000 6 C 1.448320 2.425353 2.895484 2.486827 1.342116 7 H 3.716513 3.324459 2.166010 1.125328 2.122610 8 H 3.646848 3.261536 2.169538 1.125688 2.119916 9 H 3.181590 2.117608 1.125979 2.168140 3.257933 10 H 3.235160 2.124910 1.125085 2.167270 3.327397 11 H 2.133697 1.101275 2.191771 3.526446 3.919256 12 H 1.100573 2.138456 3.495168 3.994826 3.392934 13 H 2.185813 3.392826 3.994342 3.495218 2.138356 14 H 3.438576 3.919227 3.526244 2.191716 1.101265 15 C 3.948756 4.131007 4.751233 5.060377 4.860541 16 C 4.185443 4.042132 4.178510 4.368061 4.504662 17 C 4.410412 4.485711 4.415280 4.124681 4.058758 18 C 4.342708 4.842256 5.100094 4.704483 4.147061 19 O 4.080094 4.647605 5.277768 5.237943 4.664481 20 O 4.233357 4.377740 5.247517 5.820565 5.643687 21 O 4.931580 5.626729 5.854006 5.204658 4.391572 22 H 4.584629 4.117718 4.096602 4.532782 4.988795 23 H 4.997367 4.969495 4.576376 4.038481 4.131032 6 7 8 9 10 6 C 0.000000 7 H 3.228535 0.000000 8 H 3.188972 1.800970 0.000000 9 H 3.639203 2.255875 2.921721 0.000000 10 H 3.722716 2.848980 2.260051 1.801035 0.000000 11 H 3.438519 4.229435 4.158187 2.524207 2.491113 12 H 2.185880 4.795836 4.712628 4.106212 4.155181 13 H 1.100543 4.147014 4.115042 4.703206 4.803340 14 H 2.133676 2.488845 2.526164 4.153947 4.232711 15 C 4.367756 6.185112 4.853684 5.809175 4.466179 16 C 4.434429 5.451412 3.890133 5.249349 3.656819 17 C 4.206157 5.155698 3.487720 5.521561 4.059991 18 C 3.970055 5.742776 4.308277 6.220695 5.019543 19 O 4.103805 6.337114 5.053874 6.372465 5.214495 20 O 4.955197 6.929088 5.759794 6.205489 4.975072 21 O 4.251439 6.140057 4.837921 6.942977 5.918476 22 H 5.021004 5.547801 4.019130 5.058914 3.327410 23 H 4.600834 4.934578 3.173465 5.620453 4.175829 11 12 13 14 15 11 H 0.000000 12 H 2.496615 0.000000 13 H 4.312179 2.462763 0.000000 14 H 5.020394 4.312261 2.496497 0.000000 15 C 4.334775 4.005070 4.706815 5.533732 0.000000 16 C 4.363979 4.605819 5.005377 5.121966 1.497295 17 C 5.079096 4.951102 4.659691 4.409775 2.303690 18 C 5.493406 4.648535 4.065928 4.380725 2.272697 19 O 5.084207 4.076609 4.139704 5.125877 1.409157 20 O 4.302357 4.025104 5.259842 6.423109 1.216753 21 O 6.387333 5.206150 4.083393 4.347340 3.403816 22 H 4.252536 5.061649 5.739247 5.688947 2.267894 23 H 5.648491 5.689655 5.108233 4.296594 3.379196 16 17 18 19 20 16 C 0.000000 17 C 1.348684 0.000000 18 C 2.303718 1.497302 0.000000 19 O 2.356147 2.356154 1.409208 0.000000 20 O 2.506854 3.504468 3.403856 2.241679 0.000000 21 O 3.504490 2.506886 1.216733 2.241679 4.446539 22 H 1.090227 2.216494 3.379235 3.382648 2.925476 23 H 2.216451 1.090231 2.267943 3.382690 4.564745 21 22 23 21 O 0.000000 22 H 4.564792 0.000000 23 H 2.925607 2.761321 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1071294 0.5406561 0.4696997 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.7946247287 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000538 -0.000003 0.000164 Rot= 1.000000 0.000017 0.000009 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.938029367065E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.63D-06 Max=2.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.17D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.72D-09 Max=2.05D-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 0.000102297 0.000003285 0.000002262 2 6 0.000159909 0.000004671 0.000003905 3 6 0.000328663 -0.000004565 0.000125795 4 6 0.000131513 -0.000011178 -0.000013738 5 6 0.000220261 -0.000001130 0.000070508 6 6 0.000191565 -0.000007748 0.000068009 7 1 -0.000039676 -0.000010113 -0.000019181 8 1 0.000012223 -0.000030564 0.000047128 9 1 -0.000044986 0.000037329 0.000029036 10 1 0.000073584 0.000018150 0.000074096 11 1 0.000007921 0.000005798 -0.000003296 12 1 0.000006220 0.000006255 -0.000014280 13 1 0.000021626 -0.000002607 0.000006744 14 1 0.000023371 -0.000004870 0.000010240 15 6 -0.000145922 0.000000620 -0.000047249 16 6 -0.000208692 -0.000002303 -0.000084050 17 6 -0.000202545 -0.000000419 -0.000081027 18 6 -0.000137290 -0.000000812 -0.000043948 19 8 -0.000135290 0.000000081 -0.000030292 20 8 -0.000170405 0.000001675 -0.000046029 21 8 -0.000152095 -0.000001728 -0.000039727 22 1 -0.000021601 0.000001181 -0.000007434 23 1 -0.000020653 -0.000001008 -0.000007473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328663 RMS 0.000086265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 13 Maximum DWI gradient std dev = 0.096295181 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25865 NET REACTION COORDINATE UP TO THIS POINT = 17.33992 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453102 -0.723006 1.688816 2 6 0 2.118413 -1.408785 0.746233 3 6 0 2.926714 -0.760869 -0.313610 4 6 0 2.871703 0.759268 -0.354201 5 6 0 2.139385 1.409161 0.758372 6 6 0 1.478897 0.725026 1.705489 7 1 0 3.922492 1.161639 -0.367818 8 1 0 2.395938 1.086411 -1.320643 9 1 0 3.996070 -1.086449 -0.177342 10 1 0 2.598161 -1.166038 -1.310403 11 1 0 2.109529 -2.509794 0.724734 12 1 0 0.870726 -1.229007 2.473711 13 1 0 0.939495 1.232499 2.519547 14 1 0 2.166121 2.510079 0.759888 15 6 0 -1.831333 -1.136391 -0.485058 16 6 0 -1.053587 -0.674847 -1.678366 17 6 0 -1.051304 0.673833 -1.677372 18 6 0 -1.828420 1.136305 -0.484005 19 8 0 -2.290746 0.000187 0.209805 20 8 0 -2.127640 -2.223173 -0.025065 21 8 0 -2.123042 2.223359 -0.023638 22 1 0 -0.598210 -1.381479 -2.372558 23 1 0 -0.592944 1.379853 -2.370228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342160 0.000000 3 C 2.486498 1.482030 0.000000 4 C 2.895424 2.545360 1.521674 0.000000 5 C 2.425458 2.818051 2.545204 1.482049 0.000000 6 C 1.448357 2.425345 2.894964 2.486645 1.342131 7 H 3.725521 3.332100 2.165767 1.125275 2.123450 8 H 3.635900 3.251923 2.169857 1.125782 2.119502 9 H 3.175109 2.117188 1.126097 2.168445 3.248216 10 H 3.240795 2.125756 1.125036 2.167015 3.334960 11 H 2.133767 1.101255 2.191961 3.525873 3.919214 12 H 1.100572 2.138509 3.495053 3.994275 3.392906 13 H 2.185842 3.392767 3.993661 3.495111 2.138383 14 H 3.438625 3.919178 3.525620 2.191889 1.101243 15 C 3.960319 4.146175 4.775921 5.072396 4.877762 16 C 4.198062 4.059425 4.208653 4.383834 4.525026 17 C 4.422039 4.500918 4.443292 4.141022 4.080938 18 C 4.352766 4.854736 5.122461 4.717008 4.166705 19 O 4.089851 4.659789 5.298590 5.248351 4.681046 20 O 4.243772 4.391707 5.269543 5.830670 5.658191 21 O 4.939875 5.636941 5.872796 5.215391 4.409392 22 H 4.597415 4.136138 4.129105 4.549380 5.008475 23 H 5.008409 4.984004 4.604385 4.056263 4.153869 6 7 8 9 10 6 C 0.000000 7 H 3.234252 0.000000 8 H 3.182614 1.801083 0.000000 9 H 3.628036 2.257342 2.930679 0.000000 10 H 3.731552 2.839084 2.261532 1.801198 0.000000 11 H 3.438551 4.237915 4.147082 2.529563 2.487213 12 H 2.185928 4.806531 4.699420 4.100753 4.160230 13 H 1.100534 4.152128 4.109698 4.689709 4.813800 14 H 2.133742 2.484924 2.531452 4.142720 4.241061 15 C 4.384175 6.196869 4.848595 5.835735 4.505828 16 C 4.452370 5.463660 3.889630 5.284082 3.702962 17 C 4.224723 5.166384 3.490122 5.551997 4.103460 18 C 3.987653 5.752141 4.306698 6.241743 5.057503 19 O 4.119790 6.347199 5.048481 6.391769 5.250954 20 O 4.969285 6.941075 5.752792 6.230180 5.010271 21 O 4.267182 6.147697 4.836946 6.958590 5.952607 22 H 5.038075 5.560860 4.020190 5.100335 3.375110 23 H 4.618744 4.944333 3.181376 5.652473 4.217576 11 12 13 14 15 11 H 0.000000 12 H 2.496792 0.000000 13 H 4.312202 2.462892 0.000000 14 H 5.020315 4.312308 2.496642 0.000000 15 C 4.345138 4.007993 4.724064 5.552141 0.000000 16 C 4.375754 4.609752 5.023228 5.143477 1.497296 17 C 5.088857 4.954441 4.678623 4.434394 2.303687 18 C 5.501139 4.650609 4.085575 4.403507 2.272699 19 O 5.091912 4.078123 4.157878 5.144493 1.409150 20 O 4.312533 4.027709 5.274848 6.438649 1.216752 21 O 6.393548 5.207516 4.102283 4.369558 3.403810 22 H 4.265930 5.066294 5.755875 5.709462 2.267888 23 H 5.657872 5.693174 5.126401 4.322901 3.379195 16 17 18 19 20 16 C 0.000000 17 C 1.348683 0.000000 18 C 2.303723 1.497303 0.000000 19 O 2.356146 2.356153 1.409214 0.000000 20 O 2.506852 3.504463 3.403859 2.241672 0.000000 21 O 3.504491 2.506888 1.216727 2.241677 4.446534 22 H 1.090229 2.216503 3.379244 3.382644 2.925462 23 H 2.216452 1.090233 2.267941 3.382689 4.564743 21 22 23 21 O 0.000000 22 H 4.564799 0.000000 23 H 2.925609 2.761338 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1070912 0.5369238 0.4669067 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.3936545969 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000521 -0.000003 0.000161 Rot= 1.000000 0.000021 0.000012 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.938581112758E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.40D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.63D-06 Max=2.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.14D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.15D-08 Max=6.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.72D-09 Max=1.56D-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 0.000080701 0.000005855 -0.000012027 2 6 0.000152902 0.000006610 -0.000018213 3 6 0.000352610 -0.000006118 0.000126001 4 6 0.000114554 -0.000016273 -0.000044110 5 6 0.000223848 -0.000001695 0.000063981 6 6 0.000188958 -0.000011363 0.000068059 7 1 -0.000067207 -0.000019631 -0.000024471 8 1 0.000018611 -0.000042679 0.000069690 9 1 -0.000078766 0.000051462 0.000028949 10 1 0.000089309 0.000030668 0.000106651 11 1 0.000006119 0.000008690 -0.000005859 12 1 0.000005795 0.000009348 -0.000020482 13 1 0.000023452 -0.000004132 0.000006223 14 1 0.000024717 -0.000007653 0.000010815 15 6 -0.000139764 0.000000476 -0.000043747 16 6 -0.000196849 -0.000002254 -0.000077340 17 6 -0.000189900 -0.000000687 -0.000073933 18 6 -0.000130011 -0.000000702 -0.000039907 19 8 -0.000130861 0.000000039 -0.000027794 20 8 -0.000164874 0.000001458 -0.000043066 21 8 -0.000144054 -0.000001584 -0.000035624 22 1 -0.000020160 0.000001014 -0.000006897 23 1 -0.000019131 -0.000000849 -0.000006899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352610 RMS 0.000086922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 15 Maximum DWI gradient std dev = 0.140290765 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25861 NET REACTION COORDINATE UP TO THIS POINT = 17.59853 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456946 -0.723004 1.687660 2 6 0 2.124730 -1.408730 0.746746 3 6 0 2.944014 -0.760323 -0.304415 4 6 0 2.875530 0.758948 -0.354679 5 6 0 2.150737 1.409152 0.762717 6 6 0 1.489068 0.724896 1.708956 7 1 0 3.922639 1.169751 -0.384680 8 1 0 2.384254 1.075816 -1.316904 9 1 0 4.013884 -1.075485 -0.148084 10 1 0 2.635959 -1.173807 -1.304268 11 1 0 2.111668 -2.509597 0.721824 12 1 0 0.867793 -1.228836 2.467590 13 1 0 0.953496 1.232072 2.525708 14 1 0 2.182008 2.509911 0.767234 15 6 0 -1.838631 -1.136407 -0.487267 16 6 0 -1.063668 -0.674927 -1.682410 17 6 0 -1.060991 0.673752 -1.681234 18 6 0 -1.835188 1.136292 -0.485995 19 8 0 -2.295994 0.000201 0.208884 20 8 0 -2.134139 -2.223166 -0.026709 21 8 0 -2.128674 2.223358 -0.024951 22 1 0 -0.610290 -1.381606 -2.377865 23 1 0 -0.604151 1.379736 -2.375132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342190 0.000000 3 C 2.486188 1.482093 0.000000 4 C 2.894774 2.544733 1.521644 0.000000 5 C 2.425481 2.818047 2.544539 1.482114 0.000000 6 C 1.448414 2.425340 2.894202 2.486368 1.342155 7 H 3.735875 3.340833 2.165487 1.125209 2.124492 8 H 3.622577 3.240212 2.170224 1.125893 2.119072 9 H 3.167354 2.116761 1.126227 2.168796 3.236401 10 H 3.247296 2.126782 1.124977 2.166716 3.343582 11 H 2.133873 1.101226 2.192242 3.525015 3.919157 12 H 1.100571 2.138587 3.494883 3.993432 3.392863 13 H 2.185889 3.392688 3.992668 3.494953 2.138430 14 H 3.438697 3.919113 3.524701 2.192153 1.101213 15 C 3.970144 4.159950 4.800893 5.082644 4.894629 16 C 4.208703 4.074942 4.238831 4.397290 4.544715 17 C 4.431747 4.514492 4.471272 4.154902 4.102306 18 C 4.361182 4.865977 5.144987 4.727631 4.185849 19 O 4.098092 4.670886 5.319733 5.257182 4.697371 20 O 4.252698 4.404487 5.291945 5.839295 5.672486 21 O 4.946793 5.646152 5.891742 5.224489 4.426818 22 H 4.608222 4.152621 4.161522 4.563573 5.027410 23 H 5.017561 4.996844 4.632191 4.071337 4.175688 6 7 8 9 10 6 C 0.000000 7 H 3.240906 0.000000 8 H 3.174953 1.801247 0.000000 9 H 3.614507 2.259510 2.941076 0.000000 10 H 3.741651 2.827269 2.263696 1.801417 0.000000 11 H 3.438605 4.247536 4.133509 2.536107 2.482793 12 H 2.185996 4.818791 4.683318 4.094283 4.166095 13 H 1.100522 4.158131 4.103310 4.673324 4.825729 14 H 2.133842 2.480470 2.537945 4.129000 4.250526 15 C 4.400163 6.206539 4.838904 5.862652 4.548720 16 C 4.469601 5.472677 3.884182 5.319411 3.752215 17 C 4.242500 5.173359 3.487709 5.582539 4.150063 18 C 4.004714 5.758815 4.300902 6.262410 5.098753 19 O 4.135468 6.355435 5.038819 6.410856 5.290755 20 O 4.983095 6.951589 5.741408 6.255405 5.048480 21 O 4.282509 6.152876 4.832445 6.973417 5.989918 22 H 5.054381 5.570427 4.016449 5.142822 3.425482 23 H 4.635748 4.949527 3.184773 5.684549 4.262117 11 12 13 14 15 11 H 0.000000 12 H 2.497053 0.000000 13 H 4.312244 2.463086 0.000000 14 H 5.020206 4.312377 2.496867 0.000000 15 C 4.353438 4.008049 4.741697 5.570902 0.000000 16 C 4.385102 4.610841 5.041216 5.165110 1.497298 17 C 5.096486 4.955077 4.697685 4.459094 2.303683 18 C 5.507178 4.650118 4.105641 4.426655 2.272702 19 O 5.098007 4.076988 4.176645 5.163613 1.409143 20 O 4.320790 4.027631 5.290274 6.454571 1.216752 21 O 6.398362 5.206651 4.121685 4.392226 3.403804 22 H 4.276621 5.068184 5.772501 5.729963 2.267885 23 H 5.665132 5.694139 5.144541 4.349074 3.379194 16 17 18 19 20 16 C 0.000000 17 C 1.348682 0.000000 18 C 2.303729 1.497304 0.000000 19 O 2.356145 2.356151 1.409220 0.000000 20 O 2.506851 3.504459 3.403862 2.241665 0.000000 21 O 3.504492 2.506890 1.216720 2.241674 4.446528 22 H 1.090231 2.216511 3.379254 3.382640 2.925453 23 H 2.216452 1.090235 2.267941 3.382689 4.564741 21 22 23 21 O 0.000000 22 H 4.564807 0.000000 23 H 2.925615 2.761350 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1071810 0.5334377 0.4642813 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.0223376320 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000496 -0.000003 0.000159 Rot= 1.000000 0.000025 0.000015 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.939135480654E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.71D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.12D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.13D-08 Max=6.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=2.00D-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 0.000060638 0.000009274 -0.000025214 2 6 0.000148439 0.000008663 -0.000041214 3 6 0.000378480 -0.000006611 0.000124711 4 6 0.000098149 -0.000021912 -0.000077523 5 6 0.000229425 -0.000002365 0.000055669 6 6 0.000188254 -0.000015787 0.000069664 7 1 -0.000100410 -0.000032106 -0.000028934 8 1 0.000028596 -0.000056562 0.000097640 9 1 -0.000118172 0.000066992 0.000026485 10 1 0.000105143 0.000046059 0.000144402 11 1 0.000004479 0.000012140 -0.000008543 12 1 0.000005946 0.000012921 -0.000027015 13 1 0.000025900 -0.000006180 0.000005354 14 1 0.000026275 -0.000011100 0.000011290 15 6 -0.000134156 0.000000321 -0.000040678 16 6 -0.000185484 -0.000002170 -0.000071139 17 6 -0.000177708 -0.000000947 -0.000067335 18 6 -0.000123286 -0.000000593 -0.000036268 19 8 -0.000127168 0.000000026 -0.000025747 20 8 -0.000160155 0.000001214 -0.000040764 21 8 -0.000136780 -0.000001409 -0.000032027 22 1 -0.000018768 0.000000821 -0.000006439 23 1 -0.000017638 -0.000000686 -0.000006374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378480 RMS 0.000089877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000115 at pt 15 Maximum DWI gradient std dev = 0.184423957 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25862 NET REACTION COORDINATE UP TO THIS POINT = 17.85715 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459790 -0.722977 1.685790 2 6 0 2.130232 -1.408661 0.746677 3 6 0 2.961643 -0.759594 -0.294628 4 6 0 2.877885 0.758458 -0.355937 5 6 0 2.161959 1.409132 0.767007 6 6 0 1.499143 0.724737 1.712391 7 1 0 3.920490 1.178562 -0.404791 8 1 0 2.368980 1.063393 -1.312978 9 1 0 4.031626 -1.062677 -0.115866 10 1 0 2.676746 -1.182245 -1.297422 11 1 0 2.112470 -2.509323 0.717788 12 1 0 0.863075 -1.228544 2.460117 13 1 0 0.968138 1.231513 2.532350 14 1 0 2.198477 2.509668 0.774922 15 6 0 -1.845538 -1.136424 -0.489302 16 6 0 -1.073031 -0.675011 -1.686062 17 6 0 -1.069929 0.673666 -1.684686 18 6 0 -1.841514 1.136277 -0.487786 19 8 0 -2.301015 0.000214 0.208018 20 8 0 -2.140371 -2.223160 -0.028256 21 8 0 -2.133951 2.223355 -0.026121 22 1 0 -0.621458 -1.381737 -2.382647 23 1 0 -0.614383 1.379611 -2.379478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342233 0.000000 3 C 2.485751 1.482177 0.000000 4 C 2.893837 2.543844 1.521596 0.000000 5 C 2.425509 2.818045 2.543607 1.482205 0.000000 6 C 1.448493 2.425338 2.893142 2.485971 1.342190 7 H 3.747189 3.350317 2.165172 1.125122 2.125724 8 H 3.606986 3.226488 2.170614 1.126009 2.118662 9 H 3.158433 2.116360 1.126356 2.169167 3.222570 10 H 3.254453 2.127976 1.124898 2.166374 3.352925 11 H 2.134023 1.101185 2.192632 3.523796 3.919077 12 H 1.100567 2.138693 3.494642 3.992217 3.392795 13 H 2.185959 3.392581 3.991287 3.494727 2.138503 14 H 3.438797 3.919024 3.523412 2.192527 1.101169 15 C 3.978336 4.172350 4.825856 5.091079 4.911029 16 C 4.217448 4.088686 4.268705 4.408379 4.563591 17 C 4.439616 4.526438 4.498896 4.166293 4.122719 18 C 4.368050 4.875999 5.167393 4.736333 4.204373 19 O 4.104932 4.680922 5.340930 5.264408 4.713349 20 O 4.260242 4.416104 5.314464 5.846393 5.686479 21 O 4.952422 5.654380 5.910598 5.231941 4.443744 22 H 4.617113 4.167156 4.193507 4.575302 5.045462 23 H 5.024885 5.008015 4.659481 4.083685 4.196345 6 7 8 9 10 6 C 0.000000 7 H 3.248283 0.000000 8 H 3.166095 1.801458 0.000000 9 H 3.598728 2.262517 2.952565 0.000000 10 H 3.752640 2.813734 2.266683 1.801686 0.000000 11 H 3.438685 4.257889 4.117536 2.543801 2.478026 12 H 2.186088 4.832147 4.664436 4.086919 4.172606 13 H 1.100509 4.164851 4.095994 4.654171 4.838669 14 H 2.133985 2.475660 2.545606 4.112856 4.260701 15 C 4.415684 6.213967 4.824914 5.889477 4.594149 16 C 4.486074 5.478379 3.874103 5.354747 3.803834 17 C 4.259445 5.176614 3.480825 5.612659 4.199042 18 C 4.021210 5.762756 4.291213 6.282315 5.142540 19 O 4.150817 6.361695 5.025199 6.429384 5.333166 20 O 4.996600 6.960426 5.725922 6.280759 5.089096 21 O 4.297401 6.155586 4.824717 6.987160 6.029687 22 H 5.069864 5.576409 4.008188 5.185681 3.477881 23 H 4.651800 4.950241 3.184002 5.716127 4.308768 11 12 13 14 15 11 H 0.000000 12 H 2.497418 0.000000 13 H 4.312306 2.463358 0.000000 14 H 5.020053 4.312471 2.497192 0.000000 15 C 4.359787 4.005514 4.759651 5.589839 0.000000 16 C 4.392108 4.609307 5.059269 5.186655 1.497299 17 C 5.102055 4.953211 4.716810 4.483643 2.303679 18 C 5.511605 4.647290 4.126067 4.449962 2.272705 19 O 5.102597 4.073483 4.195948 5.183066 1.409135 20 O 4.327253 4.025165 5.306062 6.470731 1.216752 21 O 6.401854 5.203763 4.141555 4.415154 3.403797 22 H 4.284683 5.067511 5.789048 5.750244 2.267885 23 H 5.670325 5.692717 5.162592 4.374866 3.379192 16 17 18 19 20 16 C 0.000000 17 C 1.348682 0.000000 18 C 2.303736 1.497305 0.000000 19 O 2.356144 2.356149 1.409228 0.000000 20 O 2.506851 3.504455 3.403866 2.241657 0.000000 21 O 3.504495 2.506894 1.216714 2.241671 4.446521 22 H 1.090233 2.216519 3.379265 3.382638 2.925447 23 H 2.216451 1.090237 2.267942 3.382691 4.564739 21 22 23 21 O 0.000000 22 H 4.564815 0.000000 23 H 2.925625 2.761358 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1074001 0.5302060 0.4618332 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.6824780680 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000466 -0.000004 0.000159 Rot= 1.000000 0.000028 0.000017 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.939697819003E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.11D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.11D-08 Max=7.01D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.07D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.92D-09 Max=2.04D-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 0.000043385 0.000013052 -0.000036582 2 6 0.000146189 0.000010599 -0.000062167 3 6 0.000401814 -0.000005509 0.000122477 4 6 0.000083218 -0.000027599 -0.000109476 5 6 0.000234756 -0.000003105 0.000045925 6 6 0.000188049 -0.000020412 0.000071611 7 1 -0.000134274 -0.000045857 -0.000031390 8 1 0.000041152 -0.000069883 0.000126685 9 1 -0.000157358 0.000081267 0.000021363 10 1 0.000117957 0.000062210 0.000181665 11 1 0.000003177 0.000015651 -0.000011036 12 1 0.000006542 0.000016492 -0.000033084 13 1 0.000028518 -0.000008507 0.000004108 14 1 0.000027741 -0.000014719 0.000011509 15 6 -0.000129009 0.000000184 -0.000038018 16 6 -0.000174547 -0.000002059 -0.000065319 17 6 -0.000165992 -0.000001162 -0.000061148 18 6 -0.000117085 -0.000000479 -0.000033019 19 8 -0.000124131 0.000000004 -0.000024206 20 8 -0.000156179 0.000000981 -0.000039072 21 8 -0.000130277 -0.000001235 -0.000028936 22 1 -0.000017450 0.000000630 -0.000006025 23 1 -0.000016195 -0.000000543 -0.000005865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401814 RMS 0.000094215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 15 Maximum DWI gradient std dev = 0.220178050 at pt 74 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25867 NET REACTION COORDINATE UP TO THIS POINT = 18.11582 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461851 -0.722918 1.683333 2 6 0 2.135095 -1.408575 0.746127 3 6 0 2.979383 -0.758661 -0.284385 4 6 0 2.878988 0.757771 -0.357808 5 6 0 2.173007 1.409100 0.771190 6 6 0 1.509122 0.724545 1.715777 7 1 0 3.916280 1.187688 -0.427383 8 1 0 2.350969 1.049375 -1.308755 9 1 0 4.048919 -1.048270 -0.081529 10 1 0 2.719652 -1.190978 -1.289771 11 1 0 2.112268 -2.508964 0.712817 12 1 0 0.856993 -1.228108 2.451552 13 1 0 0.983295 1.230802 2.539362 14 1 0 2.215343 2.509336 0.782779 15 6 0 -1.852095 -1.136442 -0.491190 16 6 0 -1.081728 -0.675097 -1.689356 17 6 0 -1.078173 0.673579 -1.687763 18 6 0 -1.847444 1.136262 -0.489401 19 8 0 -2.305849 0.000225 0.207188 20 8 0 -2.146376 -2.223155 -0.029734 21 8 0 -2.138917 2.223351 -0.027170 22 1 0 -0.631771 -1.381867 -2.386945 23 1 0 -0.623710 1.379482 -2.383310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342288 0.000000 3 C 2.485175 1.482284 0.000000 4 C 2.892572 2.542657 1.521524 0.000000 5 C 2.425540 2.818041 2.542374 1.482321 0.000000 6 C 1.448598 2.425338 2.891749 2.485436 1.342238 7 H 3.758957 3.360108 2.164832 1.125008 2.127111 8 H 3.589449 3.211022 2.170998 1.126116 2.118311 9 H 3.148573 2.116024 1.126469 2.169528 3.206998 10 H 3.261976 2.129304 1.124793 2.166002 3.362556 11 H 2.134222 1.101130 2.193140 3.522167 3.918970 12 H 1.100559 2.138829 3.494319 3.990574 3.392694 13 H 2.186051 3.392439 3.989470 3.494424 2.138606 14 H 3.438926 3.918904 3.521704 2.193022 1.101111 15 C 3.985196 4.183622 4.850635 5.097939 4.926950 16 C 4.224584 4.100917 4.298086 4.417398 4.581644 17 C 4.445921 4.536990 4.525985 4.175523 4.142175 18 C 4.373643 4.885012 5.189511 4.743389 4.222270 19 O 4.110657 4.690112 5.362016 5.270259 4.728972 20 O 4.266686 4.426793 5.336946 5.852166 5.700160 21 O 4.957000 5.661806 5.929211 5.237998 4.460166 22 H 4.624352 4.180000 4.224876 4.584853 5.062617 23 H 5.030630 5.017733 4.686088 4.093664 4.215848 6 7 8 9 10 6 C 0.000000 7 H 3.256079 0.000000 8 H 3.156266 1.801706 0.000000 9 H 3.581026 2.266432 2.964664 0.000000 10 H 3.764031 2.798871 2.270566 1.801989 0.000000 11 H 3.438792 4.268460 4.099453 2.552495 2.473128 12 H 2.186204 4.845985 4.643146 4.078876 4.179518 13 H 1.100492 4.172030 4.087964 4.632632 4.852031 14 H 2.134177 2.470715 2.554290 4.094580 4.271079 15 C 4.430774 6.219309 4.807490 5.915874 4.641291 16 C 4.501826 5.481115 3.860320 5.389611 3.856980 17 C 4.275603 5.176623 3.470430 5.641970 4.249523 18 C 4.037185 5.764287 4.278501 6.301241 5.187967 19 O 4.165871 6.366132 5.008468 6.447152 5.377314 20 O 5.009832 6.967623 5.707142 6.305927 5.131405 21 O 4.311899 6.156150 4.814537 6.999698 6.071038 22 H 5.084557 5.579181 3.996270 5.228297 3.531610 23 H 4.666951 4.947115 3.179993 5.746794 4.356738 11 12 13 14 15 11 H 0.000000 12 H 2.497900 0.000000 13 H 4.312388 2.463717 0.000000 14 H 5.019846 4.312587 2.497633 0.000000 15 C 4.364587 4.000912 4.777816 5.608810 0.000000 16 C 4.397171 4.605604 5.077285 5.207950 1.497300 17 C 5.105906 4.949264 4.735898 4.507863 2.303675 18 C 5.514737 4.642568 4.146737 4.473256 2.272709 19 O 5.106021 4.068113 4.215663 5.202703 1.409126 20 O 4.332334 4.020837 5.322116 6.487006 1.216753 21 O 6.404292 5.199241 4.161784 4.438174 3.403790 22 H 4.290528 5.064694 5.805426 5.770154 2.267888 23 H 5.673764 5.689280 5.180470 4.400104 3.379190 16 17 18 19 20 16 C 0.000000 17 C 1.348682 0.000000 18 C 2.303743 1.497306 0.000000 19 O 2.356143 2.356147 1.409237 0.000000 20 O 2.506852 3.504452 3.403871 2.241648 0.000000 21 O 3.504498 2.506898 1.216707 2.241668 4.446513 22 H 1.090237 2.216526 3.379276 3.382638 2.925447 23 H 2.216449 1.090240 2.267945 3.382694 4.564738 21 22 23 21 O 0.000000 22 H 4.564824 0.000000 23 H 2.925639 2.761363 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1077459 0.5271996 0.4595436 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.3715306950 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000438 -0.000004 0.000161 Rot= 1.000000 0.000031 0.000019 -0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.940267416980E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=9.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.09D-08 Max=7.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.07D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=2.04D-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 0.000030439 0.000016447 -0.000045232 2 6 0.000145699 0.000012240 -0.000077994 3 6 0.000417390 -0.000002894 0.000119548 4 6 0.000071183 -0.000032962 -0.000134733 5 6 0.000236956 -0.000003812 0.000035631 6 6 0.000186523 -0.000024461 0.000072421 7 1 -0.000162510 -0.000058546 -0.000030954 8 1 0.000054404 -0.000079991 0.000151336 9 1 -0.000190060 0.000091588 0.000013806 10 1 0.000124934 0.000076630 0.000212337 11 1 0.000002407 0.000018616 -0.000012981 12 1 0.000007499 0.000019556 -0.000037911 13 1 0.000030645 -0.000010704 0.000002603 14 1 0.000028698 -0.000017880 0.000011336 15 6 -0.000124233 0.000000093 -0.000035707 16 6 -0.000163964 -0.000001931 -0.000059759 17 6 -0.000154755 -0.000001315 -0.000055278 18 6 -0.000111378 -0.000000405 -0.000030134 19 8 -0.000121605 -0.000000010 -0.000023168 20 8 -0.000152771 0.000000771 -0.000037903 21 8 -0.000124457 -0.000001068 -0.000026307 22 1 -0.000016214 0.000000465 -0.000005613 23 1 -0.000014830 -0.000000426 -0.000005345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417390 RMS 0.000098169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000212 at pt 15 Maximum DWI gradient std dev = 0.250325236 at pt 273 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 18.37456 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463422 -0.722826 1.680441 2 6 0 2.139604 -1.408473 0.745247 3 6 0 2.997115 -0.757519 -0.273813 4 6 0 2.879242 0.756881 -0.360053 5 6 0 2.183895 1.409052 0.775225 6 6 0 1.519030 0.724317 1.719080 7 1 0 3.910494 1.196750 -0.451453 8 1 0 2.331390 1.034117 -1.304153 9 1 0 4.065542 -1.032620 -0.045979 10 1 0 2.763806 -1.199634 -1.281262 11 1 0 2.111538 -2.508517 0.707188 12 1 0 0.850053 -1.227522 2.442190 13 1 0 0.998794 1.229933 2.546570 14 1 0 2.232430 2.508912 0.790625 15 6 0 -1.858424 -1.136460 -0.492974 16 6 0 -1.089915 -0.675183 -1.692361 17 6 0 -1.085880 0.673492 -1.690534 18 6 0 -1.853098 1.136246 -0.490884 19 8 0 -2.310589 0.000236 0.206368 20 8 0 -2.152270 -2.223150 -0.031183 21 8 0 -2.143677 2.223345 -0.028131 22 1 0 -0.641408 -1.381995 -2.390847 23 1 0 -0.632316 1.379352 -2.386717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342357 0.000000 3 C 2.484457 1.482413 0.000000 4 C 2.890968 2.541164 1.521427 0.000000 5 C 2.425572 2.818033 2.540834 1.482461 0.000000 6 C 1.448727 2.425337 2.890017 2.484760 1.342300 7 H 3.770663 3.369767 2.164483 1.124863 2.128604 8 H 3.570437 3.194224 2.171347 1.126200 2.118052 9 H 3.138077 2.115784 1.126555 2.169853 3.190099 10 H 3.269561 2.130723 1.124656 2.165619 3.372044 11 H 2.134471 1.101059 2.193764 3.520113 3.918827 12 H 1.100546 2.138995 3.493916 3.988487 3.392555 13 H 2.186167 3.392256 3.987207 3.494041 2.138740 14 H 3.439080 3.918747 3.519566 2.193635 1.101038 15 C 3.991176 4.194211 4.875232 5.103714 4.942499 16 C 4.230554 4.112108 4.326993 4.424936 4.599004 17 C 4.451080 4.546576 4.552553 4.183220 4.160822 18 C 4.378368 4.893392 5.211337 4.749324 4.239666 19 O 4.115686 4.698837 5.382981 5.275197 4.744338 20 O 4.272453 4.436972 5.359393 5.857035 5.713624 21 O 4.960878 5.668749 5.947576 5.243130 4.476196 22 H 4.630356 4.191635 4.255661 4.592809 5.079004 23 H 5.035180 5.026400 4.712043 4.101936 4.234359 6 7 8 9 10 6 C 0.000000 7 H 3.263971 0.000000 8 H 3.145766 1.801976 0.000000 9 H 3.561879 2.271241 2.976858 0.000000 10 H 3.775329 2.783187 2.275335 1.802314 0.000000 11 H 3.438925 4.278749 4.079716 2.561965 2.468312 12 H 2.186343 4.859687 4.620006 4.070422 4.186565 13 H 1.100469 4.179383 4.079489 4.609273 4.865220 14 H 2.134419 2.465852 2.563769 4.074635 4.281167 15 C 4.445545 6.223022 4.787897 5.941713 4.689392 16 C 4.516981 5.481612 3.844182 5.423750 3.910910 17 C 4.291108 5.174251 3.457900 5.670319 4.300719 18 C 4.052761 5.764045 4.264010 6.319195 5.234199 19 O 4.180739 6.369164 4.989846 6.464172 5.422382 20 O 5.022890 6.973481 5.686250 6.330779 5.174754 21 O 4.326113 6.155168 4.802991 7.011136 6.113143 22 H 5.098582 5.579515 3.981963 5.270279 3.586072 23 H 4.681338 4.941225 3.174064 5.776376 4.405320 11 12 13 14 15 11 H 0.000000 12 H 2.498504 0.000000 13 H 4.312486 2.464165 0.000000 14 H 5.019578 4.312722 2.498197 0.000000 15 C 4.368470 3.994913 4.796075 5.627739 0.000000 16 C 4.400937 4.600333 5.095165 5.228925 1.497301 17 C 5.108594 4.943794 4.754844 4.531677 2.303671 18 C 5.517066 4.636524 4.167516 4.496445 2.272714 19 O 5.108803 4.061521 4.235648 5.222436 1.409117 20 O 4.336667 4.015319 5.338332 6.503335 1.216754 21 O 6.406096 5.193592 4.182233 4.461191 3.403783 22 H 4.294832 5.060292 5.821556 5.789634 2.267892 23 H 5.675958 5.684325 5.198092 4.424723 3.379188 16 17 18 19 20 16 C 0.000000 17 C 1.348682 0.000000 18 C 2.303752 1.497307 0.000000 19 O 2.356143 2.356146 1.409247 0.000000 20 O 2.506853 3.504450 3.403876 2.241638 0.000000 21 O 3.504503 2.506903 1.216700 2.241665 4.446504 22 H 1.090240 2.216533 3.379289 3.382640 2.925450 23 H 2.216448 1.090243 2.267949 3.382699 4.564737 21 22 23 21 O 0.000000 22 H 4.564834 0.000000 23 H 2.925656 2.761365 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1082122 0.5243552 0.4573666 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.0827222012 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000418 -0.000005 0.000166 Rot= 1.000000 0.000033 0.000020 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.940835685632E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=9.06D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.08D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.07D-08 Max=7.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.06D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=2.04D-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 0.000023119 0.000018710 -0.000050188 2 6 0.000146743 0.000013505 -0.000086432 3 6 0.000420663 0.000000417 0.000115138 4 6 0.000064232 -0.000037696 -0.000149020 5 6 0.000233362 -0.000004375 0.000025701 6 6 0.000181712 -0.000027233 0.000070684 7 1 -0.000180000 -0.000068136 -0.000027321 8 1 0.000066448 -0.000084920 0.000167120 9 1 -0.000212015 0.000096190 0.000004391 10 1 0.000124567 0.000087436 0.000232179 11 1 0.000002363 0.000020557 -0.000014048 12 1 0.000008871 0.000021749 -0.000040939 13 1 0.000031567 -0.000012335 0.000001007 14 1 0.000028721 -0.000020032 0.000010682 15 6 -0.000119659 0.000000027 -0.000033635 16 6 -0.000153647 -0.000001787 -0.000054371 17 6 -0.000144009 -0.000001396 -0.000049667 18 6 -0.000106057 -0.000000325 -0.000027547 19 8 -0.000119437 -0.000000027 -0.000022563 20 8 -0.000149733 0.000000615 -0.000037128 21 8 -0.000119208 -0.000000950 -0.000024061 22 1 -0.000015050 0.000000342 -0.000005170 23 1 -0.000013553 -0.000000339 -0.000004811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420663 RMS 0.000099963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000245 at pt 15 Maximum DWI gradient std dev = 0.276248498 at pt 271 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 18.63336 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464845 -0.722704 1.677275 2 6 0 2.144126 -1.408357 0.744218 3 6 0 3.014826 -0.756185 -0.263029 4 6 0 2.879193 0.755804 -0.362394 5 6 0 2.194683 1.408988 0.779080 6 6 0 1.528901 0.724057 1.722249 7 1 0 3.903838 1.205418 -0.475856 8 1 0 2.311605 1.018067 -1.299148 9 1 0 4.081446 -1.016181 -0.010112 10 1 0 2.808398 -1.207885 -1.271906 11 1 0 2.110855 -2.507989 0.701234 12 1 0 0.842807 -1.226799 2.432335 13 1 0 1.014409 1.228918 2.553746 14 1 0 2.249576 2.508402 0.798282 15 6 0 -1.864709 -1.136478 -0.494713 16 6 0 -1.097822 -0.675269 -1.695165 17 6 0 -1.093278 0.673405 -1.693088 18 6 0 -1.858651 1.136231 -0.492285 19 8 0 -2.315387 0.000247 0.205524 20 8 0 -2.158229 -2.223144 -0.032655 21 8 0 -2.148383 2.223339 -0.029042 22 1 0 -0.650635 -1.382121 -2.394462 23 1 0 -0.640463 1.379222 -2.389807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342437 0.000000 3 C 2.483615 1.482563 0.000000 4 C 2.889051 2.539390 1.521309 0.000000 5 C 2.425599 2.818014 2.539016 1.482622 0.000000 6 C 1.448877 2.425332 2.887979 2.483955 1.342372 7 H 3.781840 3.378903 2.164145 1.124689 2.130145 8 H 3.550547 3.176622 2.171643 1.126253 2.117906 9 H 3.127299 2.115661 1.126606 2.170125 3.172403 10 H 3.276920 2.132182 1.124490 2.165248 3.381008 11 H 2.134766 1.100975 2.194489 3.517668 3.918648 12 H 1.100526 2.139190 3.493441 3.985987 3.392373 13 H 2.186303 3.392030 3.984535 3.493584 2.138904 14 H 3.439256 3.918551 3.517032 2.194353 1.100950 15 C 3.996833 4.204715 4.899813 5.109094 4.957884 16 C 4.235902 4.122891 4.355621 4.431804 4.615908 17 C 4.455610 4.555762 4.578790 4.190233 4.178921 18 C 4.382723 4.901641 5.233028 4.754867 4.256792 19 O 4.120542 4.707612 5.403971 5.279873 4.759648 20 O 4.278066 4.447209 5.381965 5.861611 5.727054 21 O 4.964485 5.675630 5.965823 5.247981 4.492043 22 H 4.635637 4.202700 4.286072 4.599968 5.094850 23 H 5.039005 5.034545 4.737541 4.109383 4.252150 6 7 8 9 10 6 C 0.000000 7 H 3.271651 0.000000 8 H 3.134950 1.802253 0.000000 9 H 3.541890 2.276832 2.988664 0.000000 10 H 3.786090 2.767258 2.280879 1.802644 0.000000 11 H 3.439079 4.288324 4.058929 2.571912 2.463761 12 H 2.186501 4.872696 4.595733 4.061857 4.193484 13 H 1.100442 4.186626 4.070868 4.584817 4.877706 14 H 2.134707 2.461255 2.573744 4.053631 4.290542 15 C 4.460169 6.225831 4.767681 5.967082 4.737833 16 C 4.531722 5.480903 3.827324 5.457145 3.965020 17 C 4.306149 5.170673 3.444881 5.697795 4.351979 18 C 4.068115 5.762928 4.249238 6.336412 5.280534 19 O 4.195582 6.371458 4.970820 6.480671 5.467683 20 O 5.035933 6.978548 5.664705 6.355377 5.218609 21 O 4.340194 6.153470 4.791383 7.021796 6.155298 22 H 5.112111 5.578497 3.966798 5.311462 3.640797 23 H 4.695145 4.933973 3.167756 5.804940 4.453927 11 12 13 14 15 11 H 0.000000 12 H 2.499220 0.000000 13 H 4.312594 2.464698 0.000000 14 H 5.019247 4.312871 2.498874 0.000000 15 C 4.372236 3.988284 4.814304 5.646621 0.000000 16 C 4.404225 4.594179 5.112796 5.249582 1.497303 17 C 5.110823 4.937440 4.773524 4.555086 2.303668 18 C 5.519221 4.629815 4.188242 4.519507 2.272719 19 O 5.111614 4.054444 4.255739 5.242241 1.409108 20 O 4.341061 4.009376 5.354609 6.519719 1.216756 21 O 6.407798 5.187393 4.202728 4.484170 3.403776 22 H 4.298458 5.054944 5.837350 5.808701 2.267898 23 H 5.677561 5.678423 5.215353 4.448740 3.379187 16 17 18 19 20 16 C 0.000000 17 C 1.348683 0.000000 18 C 2.303760 1.497308 0.000000 19 O 2.356142 2.356146 1.409257 0.000000 20 O 2.506855 3.504448 3.403881 2.241628 0.000000 21 O 3.504507 2.506909 1.216693 2.241662 4.446495 22 H 1.090244 2.216539 3.379301 3.382642 2.925456 23 H 2.216447 1.090246 2.267954 3.382704 4.564737 21 22 23 21 O 0.000000 22 H 4.564844 0.000000 23 H 2.925674 2.761366 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1087896 0.5215829 0.4552350 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.8058581263 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000413 -0.000005 0.000173 Rot= 1.000000 0.000033 0.000022 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.941386777649E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=9.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=2.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.07D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=7.06D-08 Max=7.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.09D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.94D-09 Max=2.04D-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 0.000022294 0.000019202 -0.000050620 2 6 0.000148975 0.000014366 -0.000086207 3 6 0.000408505 0.000003197 0.000107927 4 6 0.000064668 -0.000041401 -0.000149548 5 6 0.000222106 -0.000004665 0.000017021 6 6 0.000171866 -0.000028181 0.000065319 7 1 -0.000183333 -0.000073035 -0.000020845 8 1 0.000075477 -0.000083615 0.000171035 9 1 -0.000220819 0.000094301 -0.000005963 10 1 0.000116630 0.000093345 0.000238761 11 1 0.000003157 0.000021122 -0.000013978 12 1 0.000010724 0.000022816 -0.000041808 13 1 0.000030669 -0.000012997 -0.000000469 14 1 0.000027453 -0.000020752 0.000009525 15 6 -0.000115132 -0.000000006 -0.000031699 16 6 -0.000143503 -0.000001616 -0.000049082 17 6 -0.000133757 -0.000001401 -0.000044297 18 6 -0.000101047 -0.000000256 -0.000025199 19 8 -0.000117423 -0.000000044 -0.000022248 20 8 -0.000146798 0.000000505 -0.000036567 21 8 -0.000114397 -0.000000876 -0.000022098 22 1 -0.000013937 0.000000265 -0.000004689 23 1 -0.000012378 -0.000000274 -0.000004272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408505 RMS 0.000098330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000256 at pt 15 Maximum DWI gradient std dev = 0.295282116 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 18.89218 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466516 -0.722563 1.674014 2 6 0 2.149106 -1.408230 0.743259 3 6 0 3.032576 -0.754700 -0.252159 4 6 0 2.879544 0.754581 -0.364508 5 6 0 2.205457 1.408914 0.782724 6 6 0 1.538754 0.723773 1.725205 7 1 0 3.897287 1.213399 -0.499252 8 1 0 2.293234 1.001821 -1.293802 9 1 0 4.096736 -0.999547 0.025118 10 1 0 2.852590 -1.215439 -1.261798 11 1 0 2.110907 -2.507404 0.695377 12 1 0 0.835885 -1.225977 2.422333 13 1 0 1.029810 1.227790 2.560574 14 1 0 2.266582 2.507830 0.805554 15 6 0 -1.871190 -1.136497 -0.496472 16 6 0 -1.105734 -0.675355 -1.697865 17 6 0 -1.100649 0.673317 -1.695518 18 6 0 -1.864326 1.136215 -0.493661 19 8 0 -2.320440 0.000258 0.204619 20 8 0 -2.164493 -2.223138 -0.034214 21 8 0 -2.153231 2.223331 -0.029939 22 1 0 -0.659774 -1.382246 -2.397912 23 1 0 -0.648472 1.379092 -2.392699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342525 0.000000 3 C 2.482683 1.482726 0.000000 4 C 2.886896 2.537408 1.521175 0.000000 5 C 2.425618 2.817983 2.536993 1.482796 0.000000 6 C 1.449043 2.425321 2.885715 2.483055 1.342453 7 H 3.792054 3.387168 2.163838 1.124487 2.131661 8 H 3.530565 3.158914 2.171869 1.126266 2.117874 9 H 3.116670 2.115658 1.126618 2.170330 3.154613 10 H 3.283766 2.133615 1.124298 2.164910 3.389111 11 H 2.135094 1.100879 2.195283 3.514926 3.918432 12 H 1.100501 2.139405 3.492915 3.983168 3.392151 13 H 2.186453 3.391763 3.981558 3.493071 2.139090 14 H 3.439442 3.918316 3.514200 2.195141 1.100851 15 C 4.002828 4.215869 4.924670 5.114984 4.973380 16 C 4.241258 4.134026 4.384287 4.439031 4.632654 17 C 4.460108 4.565235 4.605004 4.197633 4.196799 18 C 4.387297 4.910377 5.254858 4.760947 4.273951 19 O 4.125849 4.717076 5.425254 5.285143 4.775171 20 O 4.284157 4.458215 5.404936 5.866704 5.740701 21 O 4.968332 5.682972 5.984200 5.253378 4.507977 22 H 4.640784 4.213958 4.316425 4.607335 5.110437 23 H 5.042646 5.042801 4.762887 4.117095 4.269557 6 7 8 9 10 6 C 0.000000 7 H 3.278814 0.000000 8 H 3.124252 1.802515 0.000000 9 H 3.521845 2.282953 2.999607 0.000000 10 H 3.795904 2.751749 2.286950 1.802959 0.000000 11 H 3.439245 4.296820 4.037912 2.581936 2.459635 12 H 2.186672 4.884505 4.571280 4.053523 4.200003 13 H 1.100409 4.193467 4.062452 4.560219 4.889010 14 H 2.135029 2.457085 2.583809 4.032398 4.298846 15 C 4.474837 6.228751 4.748744 5.992241 4.786027 16 C 4.546238 5.480354 3.811715 5.489942 4.018728 17 C 4.320918 5.167408 3.433327 5.724672 4.402682 18 C 4.083433 5.762132 4.235987 6.353335 5.326312 19 O 4.210586 6.373952 4.953219 6.497074 5.512579 20 O 5.049146 6.983640 5.644312 6.379944 5.262465 21 O 4.354304 6.152153 4.781264 7.032216 6.196842 22 H 5.125323 5.577552 3.952606 5.351815 3.695305 23 H 4.708560 4.927121 3.162838 5.832732 4.501995 11 12 13 14 15 11 H 0.000000 12 H 2.500022 0.000000 13 H 4.312702 2.465296 0.000000 14 H 5.018858 4.313024 2.499641 0.000000 15 C 4.376869 3.981919 4.832306 5.665469 0.000000 16 C 4.408037 4.587930 5.129991 5.269941 1.497304 17 C 5.113458 4.930940 4.791723 4.578104 2.303665 18 C 5.521978 4.623214 4.208653 4.542431 2.272724 19 O 5.115275 4.047751 4.275690 5.262110 1.409100 20 O 4.346511 4.003901 5.370791 6.536183 1.216757 21 O 6.410055 5.181330 4.222986 4.507076 3.403769 22 H 4.302452 5.049374 5.852655 5.827387 2.267906 23 H 5.679369 5.672233 5.232059 4.472182 3.379187 16 17 18 19 20 16 C 0.000000 17 C 1.348683 0.000000 18 C 2.303769 1.497310 0.000000 19 O 2.356142 2.356145 1.409268 0.000000 20 O 2.506858 3.504447 3.403887 2.241617 0.000000 21 O 3.504512 2.506915 1.216686 2.241659 4.446485 22 H 1.090249 2.216544 3.379314 3.382646 2.925465 23 H 2.216446 1.090249 2.267958 3.382709 4.564737 21 22 23 21 O 0.000000 22 H 4.564855 0.000000 23 H 2.925692 2.761366 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1094641 0.5187721 0.4530644 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.5277885848 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000427 -0.000005 0.000183 Rot= 1.000000 0.000033 0.000024 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.941900876639E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=9.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=2.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.06D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=7.04D-08 Max=7.08D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.11D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.95D-09 Max=2.03D-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 0.000028083 0.000017275 -0.000046302 2 6 0.000151232 0.000014771 -0.000076726 3 6 0.000379241 0.000004198 0.000097413 4 6 0.000073631 -0.000043473 -0.000134587 5 6 0.000202336 -0.000004559 0.000010874 6 6 0.000156000 -0.000026743 0.000055700 7 1 -0.000169726 -0.000071536 -0.000012686 8 1 0.000079011 -0.000075601 0.000160512 9 1 -0.000214048 0.000085654 -0.000015547 10 1 0.000101805 0.000092901 0.000229794 11 1 0.000004729 0.000019958 -0.000012606 12 1 0.000012879 0.000022439 -0.000040196 13 1 0.000027488 -0.000012270 -0.000001488 14 1 0.000024701 -0.000019607 0.000007970 15 6 -0.000110479 0.000000010 -0.000029762 16 6 -0.000133487 -0.000001401 -0.000043874 17 6 -0.000124062 -0.000001330 -0.000039191 18 6 -0.000096294 -0.000000195 -0.000023008 19 8 -0.000115332 -0.000000074 -0.000022040 20 8 -0.000143626 0.000000421 -0.000036009 21 8 -0.000109902 -0.000000843 -0.000020320 22 1 -0.000012863 0.000000228 -0.000004174 23 1 -0.000011316 -0.000000223 -0.000003746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379241 RMS 0.000092480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000238 at pt 15 Maximum DWI gradient std dev = 0.308248738 at pt 178 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 19.15096 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468900 -0.722420 1.670879 2 6 0 2.155068 -1.408103 0.742642 3 6 0 3.050416 -0.753151 -0.241406 4 6 0 2.881224 0.753300 -0.365990 5 6 0 2.216280 1.408835 0.786104 6 6 0 1.548527 0.723481 1.727804 7 1 0 3.892220 1.220387 -0.519892 8 1 0 2.278362 0.986253 -1.288317 9 1 0 4.111622 -0.983598 0.058478 10 1 0 2.895258 -1.221992 -1.251199 11 1 0 2.112538 -2.506807 0.690183 12 1 0 0.830074 -1.225132 2.412645 13 1 0 1.044424 1.226624 2.566579 14 1 0 2.283102 2.507243 0.812180 15 6 0 -1.878146 -1.136515 -0.498319 16 6 0 -1.113971 -0.675439 -1.700553 17 6 0 -1.108312 0.673231 -1.697916 18 6 0 -1.870385 1.136200 -0.495068 19 8 0 -2.325989 0.000269 0.203609 20 8 0 -2.171346 -2.223130 -0.035933 21 8 0 -2.158452 2.223324 -0.030861 22 1 0 -0.669176 -1.382367 -2.401312 23 1 0 -0.656699 1.378965 -2.395510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342614 0.000000 3 C 2.481728 1.482890 0.000000 4 C 2.884656 2.535356 1.521033 0.000000 5 C 2.425624 2.817938 2.534905 1.482969 0.000000 6 C 1.449210 2.425301 2.883383 2.482125 1.342536 7 H 3.800849 3.394208 2.163571 1.124264 2.133052 8 H 3.511643 3.142123 2.172007 1.126231 2.117936 9 H 3.106772 2.115748 1.126585 2.170453 3.137753 10 H 3.289773 2.134929 1.124085 2.164617 3.396007 11 H 2.135433 1.100778 2.196084 3.512076 3.918191 12 H 1.100470 2.139625 3.492373 3.980228 3.391899 13 H 2.186603 3.391469 3.978479 3.492539 2.139284 14 H 3.439624 3.918056 3.511265 2.195940 1.100747 15 C 4.009938 4.228541 4.950121 5.122549 4.989276 16 C 4.247350 4.146398 4.413306 4.447913 4.649542 17 C 4.465271 4.575798 4.631523 4.206760 4.214782 18 C 4.392792 4.920333 5.277147 4.768759 4.291453 19 O 4.132353 4.727996 5.447147 5.292123 4.791197 20 O 4.291472 4.470829 5.428615 5.873375 5.754840 21 O 4.973028 5.691399 6.003002 5.260381 4.524279 22 H 4.646465 4.226283 4.347007 4.616161 5.126040 23 H 5.046732 5.051909 4.788401 4.126416 4.286907 6 7 8 9 10 6 C 0.000000 7 H 3.285110 0.000000 8 H 3.114273 1.802729 0.000000 9 H 3.502887 2.289148 3.009155 0.000000 10 H 3.804340 2.737509 2.293094 1.803227 0.000000 11 H 3.439408 4.303896 4.017889 2.591439 2.456088 12 H 2.186840 4.894596 4.548063 4.045862 4.205799 13 H 1.100371 4.199557 4.054702 4.536888 4.898646 14 H 2.135363 2.453503 2.593362 4.012172 4.305747 15 C 4.489688 6.233183 4.733582 6.017535 4.833169 16 C 4.560648 5.481794 3.799879 5.522316 4.071186 17 C 4.335537 5.166472 3.425684 5.751323 4.451965 18 C 4.098837 5.763273 4.226563 6.370586 5.370676 19 O 4.225883 6.377951 4.939439 6.513977 5.556241 20 O 5.062681 6.989911 5.627478 6.404768 5.305623 21 O 4.368538 6.152695 4.774605 7.043164 6.236939 22 H 5.138327 5.578566 3.941713 5.391254 3.748823 23 H 4.721695 4.922982 3.161437 5.860090 4.548717 11 12 13 14 15 11 H 0.000000 12 H 2.500856 0.000000 13 H 4.312800 2.465917 0.000000 14 H 5.018434 4.313165 2.500444 0.000000 15 C 4.383583 3.976935 4.849684 5.684220 0.000000 16 C 4.413603 4.582561 5.146351 5.289933 1.497305 17 C 5.117572 4.925224 4.808995 4.600638 2.303662 18 C 5.526301 4.617701 4.228235 4.565097 2.272730 19 O 5.120812 4.042546 4.295027 5.281950 1.409093 20 O 4.354238 4.000007 5.386562 6.552696 1.216758 21 O 6.413689 5.176278 4.242466 4.529760 3.403763 22 H 4.308090 5.044467 5.867129 5.845643 2.267914 23 H 5.682377 5.666583 5.247795 4.494966 3.379187 16 17 18 19 20 16 C 0.000000 17 C 1.348684 0.000000 18 C 2.303777 1.497311 0.000000 19 O 2.356142 2.356144 1.409278 0.000000 20 O 2.506861 3.504445 3.403892 2.241606 0.000000 21 O 3.504517 2.506921 1.216680 2.241655 4.446475 22 H 1.090254 2.216549 3.379326 3.382650 2.925477 23 H 2.216447 1.090253 2.267961 3.382713 4.564739 21 22 23 21 O 0.000000 22 H 4.564864 0.000000 23 H 2.925708 2.761366 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1102128 0.5157980 0.4507576 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.2327982228 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000467 -0.000005 0.000193 Rot= 1.000000 0.000031 0.000026 -0.000022 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.942360167616E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=9.12D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=2.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.04D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=7.03D-08 Max=7.08D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.96D-09 Max=2.03D-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 0.000039370 0.000012333 -0.000038293 2 6 0.000150832 0.000014602 -0.000058081 3 6 0.000333074 0.000002689 0.000085491 4 6 0.000089430 -0.000043053 -0.000103354 5 6 0.000174754 -0.000004002 0.000009231 6 6 0.000134637 -0.000022316 0.000041854 7 1 -0.000136490 -0.000061400 -0.000005001 8 1 0.000073259 -0.000060851 0.000132762 9 1 -0.000187716 0.000070264 -0.000021241 10 1 0.000081631 0.000083789 0.000201835 11 1 0.000006730 0.000016648 -0.000009930 12 1 0.000014607 0.000020121 -0.000035759 13 1 0.000021887 -0.000009756 -0.000001536 14 1 0.000020579 -0.000016121 0.000006277 15 6 -0.000105534 0.000000057 -0.000027702 16 6 -0.000123664 -0.000001127 -0.000038795 17 6 -0.000115070 -0.000001166 -0.000034428 18 6 -0.000091766 -0.000000128 -0.000020932 19 8 -0.000112898 -0.000000132 -0.000021702 20 8 -0.000139780 0.000000362 -0.000035165 21 8 -0.000105672 -0.000000861 -0.000018635 22 1 -0.000011824 0.000000226 -0.000003643 23 1 -0.000010377 -0.000000178 -0.000003253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333074 RMS 0.000082080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 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 48 Maximum DWI gradient std dev = 0.309711585 at pt 266 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25862 NET REACTION COORDINATE UP TO THIS POINT = 19.40958 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472473 -0.722307 1.668146 2 6 0 2.162528 -1.407994 0.742682 3 6 0 3.068245 -0.751689 -0.231138 4 6 0 2.885358 0.752101 -0.366357 5 6 0 2.227100 1.408767 0.789124 6 6 0 1.557978 0.723213 1.729814 7 1 0 3.890466 1.226032 -0.535490 8 1 0 2.269609 0.972651 -1.283104 9 1 0 4.126317 -0.969632 0.088241 10 1 0 2.934686 -1.227211 -1.240646 11 1 0 2.116683 -2.506280 0.686392 12 1 0 0.826317 -1.224392 2.403909 13 1 0 1.057292 1.225557 2.571060 14 1 0 2.298513 2.506723 0.817795 15 6 0 -1.885815 -1.136532 -0.500300 16 6 0 -1.122797 -0.675516 -1.703292 17 6 0 -1.116548 0.673151 -1.700351 18 6 0 -1.877071 1.136185 -0.496546 19 8 0 -2.332256 0.000281 0.202465 20 8 0 -2.179033 -2.223120 -0.037862 21 8 0 -2.164266 2.223316 -0.031832 22 1 0 -0.679120 -1.382477 -2.404733 23 1 0 -0.665464 1.378850 -2.398327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342694 0.000000 3 C 2.480853 1.483032 0.000000 4 C 2.882590 2.533468 1.520893 0.000000 5 C 2.425617 2.817884 2.532989 1.483122 0.000000 6 C 1.449359 2.425274 2.881245 2.481271 1.342612 7 H 3.807720 3.399645 2.163344 1.124037 2.134194 8 H 3.495452 3.127738 2.172050 1.126150 2.118050 9 H 3.098412 2.115873 1.126507 2.170485 3.123307 10 H 3.294551 2.136001 1.123862 2.164369 3.401327 11 H 2.135744 1.100683 2.196798 3.509443 3.917951 12 H 1.100434 2.139824 3.491871 3.977505 3.391644 13 H 2.186734 3.391181 3.975645 3.492049 2.139466 14 H 3.439779 3.917798 3.508561 2.196657 1.100649 15 C 4.018935 4.243558 4.976270 5.133125 5.005720 16 C 4.254905 4.160850 4.442733 4.459910 4.666711 17 C 4.471812 4.588236 4.658460 4.219126 4.233036 18 C 4.399924 4.932230 5.300062 4.779665 4.309463 19 O 4.140812 4.741114 5.469816 5.302102 4.807882 20 O 4.300744 4.485848 5.453109 5.882849 5.769621 21 O 4.979206 5.701529 6.022421 5.270207 4.541096 22 H 4.653334 4.240500 4.377803 4.627840 5.141779 23 H 5.051914 5.062605 4.814196 4.138847 4.304378 6 7 8 9 10 6 C 0.000000 7 H 3.290126 0.000000 8 H 3.105851 1.802860 0.000000 9 H 3.486668 2.294692 3.016689 0.000000 10 H 3.810920 2.725649 2.298592 1.803405 0.000000 11 H 3.439550 4.309229 4.000657 2.599557 2.453288 12 H 2.186984 4.902414 4.528151 4.039458 4.210464 13 H 1.100333 4.204466 4.048241 4.516876 4.906097 14 H 2.135668 2.450687 2.601536 3.994767 4.310935 15 C 4.504638 6.240863 4.725356 6.043175 4.877865 16 C 4.574846 5.487482 3.794922 5.554214 4.120871 17 C 4.349899 5.170373 3.424887 5.778012 4.498355 18 C 4.114218 5.768368 4.223787 6.388827 5.412239 19 O 4.241385 6.385085 4.932503 6.531994 5.597320 20 O 5.076496 6.998793 5.617295 6.429975 5.346835 21 O 4.382785 6.156950 4.773793 7.055549 6.274288 22 H 5.151021 5.583861 3.936964 5.429326 3.799843 23 H 4.734459 4.924430 3.165971 5.887236 4.592696 11 12 13 14 15 11 H 0.000000 12 H 2.501628 0.000000 13 H 4.312875 2.466484 0.000000 14 H 5.018020 4.313275 2.501191 0.000000 15 C 4.393682 3.974646 4.865654 5.702568 0.000000 16 C 4.422276 4.579237 5.161100 5.309227 1.497306 17 C 5.124364 4.921417 4.824488 4.622303 2.303660 18 C 5.533260 4.614463 4.246019 4.587087 2.272736 19 O 5.129337 4.040144 4.312839 5.301406 1.409088 20 O 4.365536 3.998979 5.401264 6.569017 1.216758 21 O 6.419615 5.173308 4.260165 4.551767 3.403759 22 H 4.316770 5.041267 5.880093 5.863179 2.267922 23 H 5.687712 5.662486 5.261767 4.516713 3.379188 16 17 18 19 20 16 C 0.000000 17 C 1.348685 0.000000 18 C 2.303784 1.497311 0.000000 19 O 2.356141 2.356143 1.409286 0.000000 20 O 2.506865 3.504445 3.403895 2.241595 0.000000 21 O 3.504520 2.506927 1.216674 2.241651 4.446465 22 H 1.090258 2.216552 3.379337 3.382655 2.925491 23 H 2.216449 1.090256 2.267961 3.382716 4.564743 21 22 23 21 O 0.000000 22 H 4.564873 0.000000 23 H 2.925719 2.761368 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1109968 0.5125543 0.4482298 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 431.9057713602 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000533 -0.000004 0.000202 Rot= 1.000000 0.000028 0.000028 -0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 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(RAM1) = -0.942757092253E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.51D-04 Max=5.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=9.14D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=2.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.03D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=7.01D-08 Max=7.08D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.15D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.96D-09 Max=2.03D-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 0.000053068 0.000004633 -0.000029435 2 6 0.000144145 0.000013703 -0.000032232 3 6 0.000274407 -0.000000780 0.000076555 4 6 0.000106580 -0.000038810 -0.000058257 5 6 0.000142999 -0.000003233 0.000013282 6 6 0.000110655 -0.000014860 0.000025052 7 1 -0.000084995 -0.000041671 -0.000000356 8 1 0.000055393 -0.000040851 0.000088256 9 1 -0.000139028 0.000049369 -0.000019185 10 1 0.000059120 0.000064088 0.000152926 11 1 0.000008496 0.000011212 -0.000006288 12 1 0.000014647 0.000015491 -0.000028480 13 1 0.000014633 -0.000005606 -0.000000451 14 1 0.000015735 -0.000010350 0.000004783 15 6 -0.000100215 0.000000124 -0.000025433 16 6 -0.000114316 -0.000000795 -0.000034013 17 6 -0.000107011 -0.000000898 -0.000030153 18 6 -0.000087508 -0.000000046 -0.000018926 19 8 -0.000109854 -0.000000214 -0.000020982 20 8 -0.000134780 0.000000311 -0.000033721 21 8 -0.000101752 -0.000000924 -0.000016991 22 1 -0.000010846 0.000000243 -0.000003136 23 1 -0.000009573 -0.000000135 -0.000002815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274407 RMS 0.000068267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000125 at pt 11 Maximum DWI gradient std dev = 0.281360215 at pt 266 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25830 NET REACTION COORDINATE UP TO THIS POINT = 19.66787 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001416 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.051505 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04277 -19.66787 2 -0.04273 -19.40958 3 -0.04269 -19.15096 4 -0.04263 -18.89218 5 -0.04258 -18.63336 6 -0.04252 -18.37456 7 -0.04247 -18.11582 8 -0.04241 -17.85715 9 -0.04235 -17.59853 10 -0.04230 -17.33992 11 -0.04224 -17.08127 12 -0.04219 -16.82258 13 -0.04213 -16.56384 14 -0.04206 -16.30507 15 -0.04200 -16.04628 16 -0.04193 -15.78748 17 -0.04186 -15.52868 18 -0.04178 -15.26986 19 -0.04170 -15.01105 20 -0.04161 -14.75223 21 -0.04151 -14.49340 22 -0.04141 -14.23458 23 -0.04131 -13.97575 24 -0.04119 -13.71692 25 -0.04107 -13.45810 26 -0.04094 -13.19926 27 -0.04080 -12.94043 28 -0.04066 -12.68160 29 -0.04050 -12.42277 30 -0.04033 -12.16394 31 -0.04016 -11.90510 32 -0.03997 -11.64627 33 -0.03977 -11.38743 34 -0.03955 -11.12860 35 -0.03933 -10.86977 36 -0.03909 -10.61093 37 -0.03884 -10.35210 38 -0.03858 -10.09327 39 -0.03830 -9.83443 40 -0.03801 -9.57560 41 -0.03770 -9.31677 42 -0.03738 -9.05794 43 -0.03704 -8.79911 44 -0.03669 -8.54028 45 -0.03632 -8.28145 46 -0.03594 -8.02262 47 -0.03553 -7.76380 48 -0.03511 -7.50498 49 -0.03467 -7.24615 50 -0.03422 -6.98733 51 -0.03374 -6.72852 52 -0.03323 -6.46970 53 -0.03271 -6.21088 54 -0.03215 -5.95207 55 -0.03157 -5.69326 56 -0.03096 -5.43445 57 -0.03031 -5.17564 58 -0.02962 -4.91683 59 -0.02889 -4.65803 60 -0.02811 -4.39922 61 -0.02726 -4.14042 62 -0.02635 -3.88161 63 -0.02536 -3.62281 64 -0.02428 -3.36400 65 -0.02308 -3.10519 66 -0.02176 -2.84639 67 -0.02029 -2.58758 68 -0.01866 -2.32877 69 -0.01684 -2.06997 70 -0.01482 -1.81119 71 -0.01259 -1.55243 72 -0.01017 -1.29369 73 -0.00760 -1.03496 74 -0.00500 -0.77624 75 -0.00258 -0.51752 76 -0.00074 -0.25880 77 0.00000 0.00000 78 -0.00088 0.25886 79 -0.00360 0.51764 80 -0.00797 0.77642 81 -0.01365 1.03521 82 -0.02032 1.29399 83 -0.02773 1.55278 84 -0.03573 1.81158 85 -0.04416 2.07038 86 -0.05290 2.32919 87 -0.06179 2.58801 88 -0.07061 2.84682 89 -0.07911 3.10563 90 -0.08699 3.36443 91 -0.09389 3.62319 92 -0.09944 3.88182 93 -0.10336 4.13989 94 -0.10564 4.39581 95 -0.10677 4.64815 96 -0.10737 4.90159 97 -0.10778 5.15848 98 -0.10810 5.41669 99 -0.10834 5.67541 100 -0.10852 5.93421 101 -0.10862 6.19296 102 -0.10867 6.45078 -------------------------------------------------------------------------- Total number of points: 101 Total number of gradient calculations: 102 Total number of Hessian calculations: 102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472473 -0.722307 1.668146 2 6 0 2.162528 -1.407994 0.742682 3 6 0 3.068245 -0.751689 -0.231138 4 6 0 2.885358 0.752101 -0.366357 5 6 0 2.227100 1.408767 0.789124 6 6 0 1.557978 0.723213 1.729814 7 1 0 3.890466 1.226032 -0.535490 8 1 0 2.269609 0.972651 -1.283104 9 1 0 4.126317 -0.969632 0.088241 10 1 0 2.934686 -1.227211 -1.240646 11 1 0 2.116683 -2.506280 0.686392 12 1 0 0.826317 -1.224392 2.403909 13 1 0 1.057292 1.225557 2.571060 14 1 0 2.298513 2.506723 0.817795 15 6 0 -1.885815 -1.136532 -0.500300 16 6 0 -1.122797 -0.675516 -1.703292 17 6 0 -1.116548 0.673151 -1.700351 18 6 0 -1.877071 1.136185 -0.496546 19 8 0 -2.332256 0.000281 0.202465 20 8 0 -2.179033 -2.223120 -0.037862 21 8 0 -2.164266 2.223316 -0.031832 22 1 0 -0.679120 -1.382477 -2.404733 23 1 0 -0.665464 1.378850 -2.398327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342694 0.000000 3 C 2.480853 1.483032 0.000000 4 C 2.882590 2.533468 1.520893 0.000000 5 C 2.425617 2.817884 2.532989 1.483122 0.000000 6 C 1.449359 2.425274 2.881245 2.481271 1.342612 7 H 3.807720 3.399645 2.163344 1.124037 2.134194 8 H 3.495452 3.127738 2.172050 1.126150 2.118050 9 H 3.098412 2.115873 1.126507 2.170485 3.123307 10 H 3.294551 2.136001 1.123862 2.164369 3.401327 11 H 2.135744 1.100683 2.196798 3.509443 3.917951 12 H 1.100434 2.139824 3.491871 3.977505 3.391644 13 H 2.186734 3.391181 3.975645 3.492049 2.139466 14 H 3.439779 3.917798 3.508561 2.196657 1.100649 15 C 4.018935 4.243558 4.976270 5.133125 5.005720 16 C 4.254905 4.160850 4.442733 4.459910 4.666711 17 C 4.471812 4.588236 4.658460 4.219126 4.233036 18 C 4.399924 4.932230 5.300062 4.779665 4.309463 19 O 4.140812 4.741114 5.469816 5.302102 4.807882 20 O 4.300744 4.485848 5.453109 5.882849 5.769621 21 O 4.979206 5.701529 6.022421 5.270207 4.541096 22 H 4.653334 4.240500 4.377803 4.627840 5.141779 23 H 5.051914 5.062605 4.814196 4.138847 4.304378 6 7 8 9 10 6 C 0.000000 7 H 3.290126 0.000000 8 H 3.105851 1.802860 0.000000 9 H 3.486668 2.294692 3.016689 0.000000 10 H 3.810920 2.725649 2.298592 1.803405 0.000000 11 H 3.439550 4.309229 4.000657 2.599557 2.453288 12 H 2.186984 4.902414 4.528151 4.039458 4.210464 13 H 1.100333 4.204466 4.048241 4.516876 4.906097 14 H 2.135668 2.450687 2.601536 3.994767 4.310935 15 C 4.504638 6.240863 4.725356 6.043175 4.877865 16 C 4.574846 5.487482 3.794922 5.554214 4.120871 17 C 4.349899 5.170373 3.424887 5.778012 4.498355 18 C 4.114218 5.768368 4.223787 6.388827 5.412239 19 O 4.241385 6.385085 4.932503 6.531994 5.597320 20 O 5.076496 6.998793 5.617295 6.429975 5.346835 21 O 4.382785 6.156950 4.773793 7.055549 6.274288 22 H 5.151021 5.583861 3.936964 5.429326 3.799843 23 H 4.734459 4.924430 3.165971 5.887236 4.592696 11 12 13 14 15 11 H 0.000000 12 H 2.501628 0.000000 13 H 4.312875 2.466484 0.000000 14 H 5.018020 4.313275 2.501191 0.000000 15 C 4.393682 3.974646 4.865654 5.702568 0.000000 16 C 4.422276 4.579237 5.161100 5.309227 1.497306 17 C 5.124364 4.921417 4.824488 4.622303 2.303660 18 C 5.533260 4.614463 4.246019 4.587087 2.272736 19 O 5.129337 4.040144 4.312839 5.301406 1.409088 20 O 4.365536 3.998979 5.401264 6.569017 1.216758 21 O 6.419615 5.173308 4.260165 4.551767 3.403759 22 H 4.316770 5.041267 5.880093 5.863179 2.267922 23 H 5.687712 5.662486 5.261767 4.516713 3.379188 16 17 18 19 20 16 C 0.000000 17 C 1.348685 0.000000 18 C 2.303784 1.497311 0.000000 19 O 2.356141 2.356143 1.409286 0.000000 20 O 2.506865 3.504445 3.403895 2.241595 0.000000 21 O 3.504520 2.506927 1.216674 2.241651 4.446465 22 H 1.090258 2.216552 3.379337 3.382655 2.925491 23 H 2.216449 1.090256 2.267961 3.382716 4.564743 21 22 23 21 O 0.000000 22 H 4.564873 0.000000 23 H 2.925719 2.761368 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1109968 0.5125543 0.4482298 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55754 -1.46051 -1.42688 -1.39078 -1.27760 Alpha occ. eigenvalues -- -1.16483 -1.16419 -0.98722 -0.88500 -0.84729 Alpha occ. eigenvalues -- -0.83785 -0.83651 -0.69092 -0.65215 -0.65044 Alpha occ. eigenvalues -- -0.64391 -0.62248 -0.60957 -0.57616 -0.57038 Alpha occ. eigenvalues -- -0.56566 -0.56043 -0.55629 -0.51912 -0.49774 Alpha occ. eigenvalues -- -0.47324 -0.46909 -0.44851 -0.43983 -0.43765 Alpha occ. eigenvalues -- -0.43711 -0.42603 -0.42362 -0.32876 Alpha virt. eigenvalues -- -0.05534 0.00987 0.03872 0.03906 0.04824 Alpha virt. eigenvalues -- 0.06685 0.07623 0.08512 0.12303 0.12904 Alpha virt. eigenvalues -- 0.13311 0.13611 0.13697 0.13906 0.15119 Alpha virt. eigenvalues -- 0.15553 0.15702 0.16605 0.16911 0.17263 Alpha virt. eigenvalues -- 0.18052 0.18588 0.18610 0.20765 0.20862 Alpha virt. eigenvalues -- 0.21154 0.21402 0.21989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140418 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.162928 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130479 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.127227 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.162912 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137590 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.910551 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.924269 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.908009 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.918623 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.873956 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864367 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.864966 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.873672 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.684283 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.150576 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.151512 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684189 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.251971 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.228309 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.227487 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.810742 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.810963 Mulliken charges: 1 1 C -0.140418 2 C -0.162928 3 C -0.130479 4 C -0.127227 5 C -0.162912 6 C -0.137590 7 H 0.089449 8 H 0.075731 9 H 0.091991 10 H 0.081377 11 H 0.126044 12 H 0.135633 13 H 0.135034 14 H 0.126328 15 C 0.315717 16 C -0.150576 17 C -0.151512 18 C 0.315811 19 O -0.251971 20 O -0.228309 21 O -0.227487 22 H 0.189258 23 H 0.189037 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004785 2 C -0.036884 3 C 0.042888 4 C 0.037953 5 C -0.036585 6 C -0.002556 15 C 0.315717 16 C 0.038682 17 C 0.037525 18 C 0.315811 19 O -0.251971 20 O -0.228309 21 O -0.227487 APT charges: 1 1 C -0.140418 2 C -0.162928 3 C -0.130479 4 C -0.127227 5 C -0.162912 6 C -0.137590 7 H 0.089449 8 H 0.075731 9 H 0.091991 10 H 0.081377 11 H 0.126044 12 H 0.135633 13 H 0.135034 14 H 0.126328 15 C 0.315717 16 C -0.150576 17 C -0.151512 18 C 0.315811 19 O -0.251971 20 O -0.228309 21 O -0.227487 22 H 0.189258 23 H 0.189037 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004785 2 C -0.036884 3 C 0.042888 4 C 0.037953 5 C -0.036585 6 C -0.002556 15 C 0.315717 16 C 0.038682 17 C 0.037525 18 C 0.315811 19 O -0.251971 20 O -0.228309 21 O -0.227487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7322 Y= -0.0064 Z= -3.9701 Tot= 4.8194 N-N= 4.319057713602D+02 E-N=-7.667254606984D+02 KE=-4.640405774853D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.599 0.670 113.442 -25.587 0.435 59.111 This type of calculation cannot be archived. GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 11 minutes 5.4 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 5 11:28:37 2013.