Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567530/Gau-21726.inp" -scrdir="/scratch/webmo-5066/567530/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 21727. 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: EM64L-G09RevD.01 24-Apr-2013 28-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ----------------------------------------------- #N M062X/cc-pVTZ IRC=(CalcFC) Geom=Connectivity ----------------------------------------------- 1/10=4,14=-1,18=10,26=3,38=1,44=3,57=2/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=2,74=-55,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=3,44=3/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=2,74=-55,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/14=-1,18=10,26=3,44=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; --------------------------- 8. Endo TState IRC (C9H8O3) --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 4 B6 5 A5 6 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 3 A7 4 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 C 2 B11 3 A10 4 D9 0 C 12 B12 2 A11 3 D10 0 C 13 B13 12 A12 2 D11 0 O 14 B14 13 A13 12 D12 0 C 12 B15 13 A14 14 D13 0 O 16 B16 12 A15 13 D14 0 O 14 B17 13 A16 12 D15 0 H 13 B18 12 A17 16 D16 0 H 12 B19 13 A18 14 D17 0 Variables: B1 1.50255 B2 1.39298 B3 1.39497 B4 1.39298 B5 1.08006 B6 1.07958 B7 1.07958 B8 1.08006 B9 1.09669 B10 1.08603 B11 2.19306 B12 1.38461 B13 1.4769 B14 1.38501 B15 1.4769 B16 1.18839 B17 1.18839 B18 1.07685 B19 1.07685 A1 107.02096 A2 108.93128 A3 108.93128 A4 124.20237 A5 125.09233 A6 125.09233 A7 124.20237 A8 107.72821 A9 116.22296 A10 99.8393 A11 102.03057 A12 107.30776 A13 107.55964 A14 107.30776 A15 130.59024 A16 130.59024 A17 127.41049 A18 127.41049 D1 18.05388 D2 0. D3 -174.26711 D4 13.62833 D5 -169.84157 D6 174.26711 D7 85.24017 D8 -152.88021 D9 -73.55298 D10 68.06012 D11 -103.69336 D12 4.93599 D13 0. D14 176.01766 D15 -176.01766 D16 -153.59886 D17 153.59886 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 = 10 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 = All updating 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.502552 3 6 0 1.331968 0.000000 1.910308 4 6 0 2.131951 0.408931 0.843192 5 6 0 1.318329 0.673896 -0.255997 6 1 0 1.688729 0.922007 -1.239755 7 1 0 3.189206 0.620321 0.898098 8 1 0 1.670908 -0.155795 2.923390 9 1 0 -0.819797 -0.360288 2.106423 10 1 0 0.086681 -1.041012 -0.333946 11 1 0 -0.867141 0.444117 -0.479878 12 6 0 -0.376084 2.159956 1.450788 13 6 0 0.417962 2.565853 0.391593 14 6 0 1.616262 3.212648 0.963404 15 8 0 1.551053 3.070944 2.339598 16 6 0 0.318262 2.549143 2.694835 17 8 0 -0.020319 2.457867 3.830310 18 8 0 2.527332 3.760162 0.431942 19 1 0 0.100280 2.811892 -0.607484 20 1 0 -1.444117 2.022435 1.452622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502552 0.000000 3 C 2.328823 1.392984 0.000000 4 C 2.328823 2.268744 1.394968 0.000000 5 C 1.502552 2.298830 2.268744 1.392984 0.000000 6 H 2.288863 3.349947 3.301556 2.190516 1.080063 7 H 3.370818 3.304724 2.204246 1.079577 2.198860 8 H 3.370818 2.198860 1.079577 2.204246 3.304724 9 H 2.288863 1.080063 2.190516 3.301556 3.349947 10 H 1.096695 2.112804 2.769678 2.769678 2.112804 11 H 1.086028 2.208891 3.278156 3.278156 2.208892 12 C 2.628999 2.193064 2.791775 3.118574 2.827105 13 C 2.628999 2.827105 3.118574 2.791775 2.193064 14 C 3.723111 3.636494 3.361333 2.853281 2.832130 15 O 4.160550 3.540777 3.108534 3.108534 3.540778 16 C 3.723111 2.832130 2.853281 3.361333 3.636494 17 O 4.551131 3.385259 3.399440 4.213464 4.655365 18 O 4.551131 4.655366 4.213464 3.399441 3.385259 19 H 2.878512 3.516965 3.970273 3.465021 2.485601 20 H 2.878512 2.485601 3.465021 3.970273 3.516965 6 7 8 9 10 6 H 0.000000 7 H 2.629232 0.000000 8 H 4.300436 2.647526 0.000000 9 H 4.374230 4.300436 2.629232 0.000000 10 H 2.690816 3.728755 3.728755 2.690816 0.000000 11 H 2.708923 4.287636 4.287636 2.708923 1.771068 12 C 3.610400 3.922657 3.423658 2.641660 3.693998 13 C 2.641660 3.423658 3.922657 3.610400 3.693998 14 C 3.179024 3.032916 3.897556 4.472890 4.702803 15 O 4.177158 3.281314 3.281314 4.177158 5.118632 16 C 4.472890 3.897556 3.032916 3.179024 4.702803 17 O 5.566441 4.719692 3.242527 3.398963 5.440094 18 O 3.398963 3.242527 4.719692 5.566441 5.440094 19 H 2.548450 4.075687 4.872485 4.274875 3.862626 20 H 4.274875 4.872485 4.075687 2.548450 3.862625 11 12 13 14 15 11 H 0.000000 12 C 2.629204 0.000000 13 C 2.629205 1.384614 0.000000 14 C 3.989376 2.305460 1.476900 0.000000 15 O 4.549431 2.309488 2.309488 1.385006 0.000000 16 C 3.989376 1.476900 2.305460 2.263382 1.385006 17 O 4.832186 2.424344 3.468217 3.386331 2.251065 18 O 4.832186 3.468217 2.424344 1.188390 2.251065 19 H 2.560966 2.210979 1.076853 2.219571 3.295018 20 H 2.560966 1.076853 2.210979 3.319919 3.295018 16 17 18 19 20 16 C 0.000000 17 O 1.188390 0.000000 18 O 3.386331 4.442454 0.000000 19 H 3.319919 4.453526 2.805388 0.000000 20 H 2.219571 2.805388 4.453526 2.693036 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Rotational constants (GHZ): 1.4061863 1.1256696 0.8283109 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 715.3211062700 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.25D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.363393397 A.U. after 15 cycles NFock= 15 Conv=0.96D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.20469400D+02 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 3 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 60 vectors produced by pass 0 Test12= 2.93D-14 1.59D-09 XBig12= 1.22D-01 7.17D-02. AX will form 32 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 57 vectors produced by pass 1 Test12= 2.93D-14 1.59D-09 XBig12= 1.65D-02 2.44D-02. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 57 vectors produced by pass 2 Test12= 2.93D-14 1.59D-09 XBig12= 2.97D-04 3.50D-03. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 57 vectors produced by pass 3 Test12= 2.93D-14 1.59D-09 XBig12= 3.74D-06 3.20D-04. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 57 vectors produced by pass 4 Test12= 2.93D-14 1.59D-09 XBig12= 2.89D-08 2.25D-05. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 57 vectors produced by pass 5 Test12= 2.93D-14 1.59D-09 XBig12= 1.86D-10 1.46D-06. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 57 vectors produced by pass 6 Test12= 2.93D-14 1.59D-09 XBig12= 9.60D-13 1.13D-07. PrRfSu: requested number of processors reduced to: 2 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 20 vectors produced by pass 7 Test12= 2.93D-14 1.59D-09 XBig12= 5.48D-15 7.52D-09. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 422 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.68725 -19.62737 -19.62736 -10.68619 -10.68617 Alpha occ. eigenvalues -- -10.59038 -10.59035 -10.58331 -10.58248 -10.57490 Alpha occ. eigenvalues -- -10.56759 -10.56681 -1.26697 -1.19678 -1.15402 Alpha occ. eigenvalues -- -1.01365 -0.92796 -0.83837 -0.83796 -0.78129 Alpha occ. eigenvalues -- -0.71446 -0.67308 -0.66889 -0.63818 -0.62729 Alpha occ. eigenvalues -- -0.59517 -0.58158 -0.55057 -0.54126 -0.52561 Alpha occ. eigenvalues -- -0.51066 -0.48947 -0.48225 -0.47976 -0.47146 Alpha occ. eigenvalues -- -0.46683 -0.44972 -0.41396 -0.39952 -0.38353 Alpha occ. eigenvalues -- -0.35813 -0.32894 -0.31878 Alpha virt. eigenvalues -- -0.03433 -0.01916 0.03883 0.05054 0.07915 Alpha virt. eigenvalues -- 0.08244 0.09316 0.10468 0.11271 0.11274 Alpha virt. eigenvalues -- 0.13357 0.13887 0.16156 0.17610 0.19379 Alpha virt. eigenvalues -- 0.19381 0.20423 0.22582 0.23470 0.24038 Alpha virt. eigenvalues -- 0.25852 0.27677 0.27860 0.28976 0.29732 Alpha virt. eigenvalues -- 0.32093 0.33415 0.34324 0.35089 0.35540 Alpha virt. eigenvalues -- 0.36940 0.38032 0.38713 0.40774 0.41680 Alpha virt. eigenvalues -- 0.41895 0.42141 0.42997 0.43865 0.44834 Alpha virt. eigenvalues -- 0.44886 0.46001 0.46368 0.47003 0.48024 Alpha virt. eigenvalues -- 0.48092 0.49838 0.49874 0.50917 0.51677 Alpha virt. eigenvalues -- 0.53219 0.53476 0.54823 0.55772 0.58894 Alpha virt. eigenvalues -- 0.58956 0.59311 0.60229 0.62047 0.62056 Alpha virt. eigenvalues -- 0.65425 0.65600 0.67372 0.67840 0.69204 Alpha virt. eigenvalues -- 0.70654 0.72248 0.72856 0.73498 0.77214 Alpha virt. eigenvalues -- 0.79112 0.80202 0.81325 0.82121 0.84069 Alpha virt. eigenvalues -- 0.85520 0.88359 0.88454 0.89109 0.89460 Alpha virt. eigenvalues -- 0.90568 0.92850 0.94374 0.94801 0.97870 Alpha virt. eigenvalues -- 0.98047 1.00794 1.01453 1.01971 1.03210 Alpha virt. eigenvalues -- 1.03772 1.04133 1.05621 1.06681 1.07078 Alpha virt. eigenvalues -- 1.07988 1.09852 1.11301 1.12118 1.14291 Alpha virt. eigenvalues -- 1.15113 1.15295 1.16315 1.17304 1.18241 Alpha virt. eigenvalues -- 1.19260 1.20176 1.22551 1.22831 1.24892 Alpha virt. eigenvalues -- 1.25113 1.25475 1.26660 1.26686 1.28080 Alpha virt. eigenvalues -- 1.30225 1.32045 1.32351 1.35302 1.35943 Alpha virt. eigenvalues -- 1.36787 1.37508 1.38009 1.40038 1.40271 Alpha virt. eigenvalues -- 1.41785 1.42503 1.43696 1.44612 1.45403 Alpha virt. eigenvalues -- 1.48642 1.50092 1.52285 1.56076 1.57436 Alpha virt. eigenvalues -- 1.59657 1.61518 1.61527 1.64585 1.65166 Alpha virt. eigenvalues -- 1.68913 1.69886 1.71539 1.73556 1.76924 Alpha virt. eigenvalues -- 1.77040 1.77241 1.79488 1.79735 1.84392 Alpha virt. eigenvalues -- 1.86666 1.89685 1.92858 1.95696 2.03032 Alpha virt. eigenvalues -- 2.04604 2.07020 2.07524 2.10706 2.11730 Alpha virt. eigenvalues -- 2.14965 2.18652 2.19630 2.20504 2.20999 Alpha virt. eigenvalues -- 2.24702 2.24964 2.27634 2.28359 2.31747 Alpha virt. eigenvalues -- 2.33499 2.36921 2.37413 2.38477 2.39612 Alpha virt. eigenvalues -- 2.40913 2.43064 2.44429 2.44730 2.48089 Alpha virt. eigenvalues -- 2.50402 2.51661 2.52200 2.53265 2.53561 Alpha virt. eigenvalues -- 2.55709 2.57052 2.59931 2.60141 2.61873 Alpha virt. eigenvalues -- 2.61925 2.64955 2.65717 2.67003 2.68179 Alpha virt. eigenvalues -- 2.68544 2.71733 2.73139 2.75909 2.77274 Alpha virt. eigenvalues -- 2.77564 2.79376 2.79380 2.80690 2.82692 Alpha virt. eigenvalues -- 2.83507 2.84685 2.86189 2.87909 2.89530 Alpha virt. eigenvalues -- 2.89760 2.90174 2.91715 2.93685 2.93858 Alpha virt. eigenvalues -- 2.94721 2.96257 2.98360 2.99878 3.00430 Alpha virt. eigenvalues -- 3.01460 3.03081 3.04715 3.04910 3.05816 Alpha virt. eigenvalues -- 3.07327 3.07722 3.08715 3.10062 3.11745 Alpha virt. eigenvalues -- 3.11761 3.13185 3.13606 3.16278 3.16909 Alpha virt. eigenvalues -- 3.18114 3.18439 3.20580 3.21031 3.23513 Alpha virt. eigenvalues -- 3.23557 3.24145 3.25017 3.25701 3.27315 Alpha virt. eigenvalues -- 3.29684 3.30522 3.31641 3.32359 3.32836 Alpha virt. eigenvalues -- 3.35336 3.35491 3.36494 3.37121 3.38790 Alpha virt. eigenvalues -- 3.39204 3.40898 3.41360 3.42466 3.43174 Alpha virt. eigenvalues -- 3.46766 3.47198 3.48237 3.50025 3.50181 Alpha virt. eigenvalues -- 3.53761 3.57114 3.57504 3.58630 3.58718 Alpha virt. eigenvalues -- 3.60143 3.61613 3.64141 3.64811 3.65091 Alpha virt. eigenvalues -- 3.66487 3.67648 3.68659 3.70878 3.71708 Alpha virt. eigenvalues -- 3.73423 3.76701 3.77158 3.78296 3.80400 Alpha virt. eigenvalues -- 3.80403 3.82319 3.85740 3.86342 3.87697 Alpha virt. eigenvalues -- 3.87913 3.88736 3.90517 3.93118 3.93683 Alpha virt. eigenvalues -- 3.94446 3.96977 3.98958 3.99767 4.01313 Alpha virt. eigenvalues -- 4.01861 4.02118 4.02380 4.06171 4.08682 Alpha virt. eigenvalues -- 4.09388 4.11892 4.12139 4.12477 4.14660 Alpha virt. eigenvalues -- 4.15912 4.17129 4.20158 4.20212 4.21652 Alpha virt. eigenvalues -- 4.22741 4.24527 4.24676 4.26311 4.26338 Alpha virt. eigenvalues -- 4.27292 4.29319 4.30233 4.31485 4.31556 Alpha virt. eigenvalues -- 4.33322 4.34377 4.37235 4.37628 4.39828 Alpha virt. eigenvalues -- 4.45824 4.46092 4.47265 4.51385 4.52387 Alpha virt. eigenvalues -- 4.52536 4.56286 4.56773 4.60208 4.61498 Alpha virt. eigenvalues -- 4.65641 4.66566 4.67007 4.72442 4.72971 Alpha virt. eigenvalues -- 4.79052 4.79080 4.82411 4.85194 4.88551 Alpha virt. eigenvalues -- 4.91733 4.94589 4.94660 5.00597 5.01062 Alpha virt. eigenvalues -- 5.02173 5.05940 5.08445 5.11340 5.11959 Alpha virt. eigenvalues -- 5.14156 5.14669 5.14833 5.17819 5.18492 Alpha virt. eigenvalues -- 5.20618 5.21028 5.22397 5.28371 5.29226 Alpha virt. eigenvalues -- 5.34152 5.34876 5.35617 5.42291 5.42707 Alpha virt. eigenvalues -- 5.44802 5.48400 5.54769 5.55886 5.62906 Alpha virt. eigenvalues -- 5.63488 5.65059 5.70727 5.71906 5.74182 Alpha virt. eigenvalues -- 5.76216 5.79829 5.84025 5.88536 5.93541 Alpha virt. eigenvalues -- 5.98318 6.02369 6.07363 6.09672 6.25303 Alpha virt. eigenvalues -- 6.25746 6.27689 6.28584 6.33706 6.38051 Alpha virt. eigenvalues -- 6.38528 6.43288 6.44309 6.59189 6.69378 Alpha virt. eigenvalues -- 6.71700 6.76584 6.83078 6.83124 6.88895 Alpha virt. eigenvalues -- 6.96211 7.03952 7.04616 7.11844 7.21751 Alpha virt. eigenvalues -- 7.31178 7.36900 9.18931 10.38923 10.54138 Alpha virt. eigenvalues -- 11.42314 11.62933 12.07405 12.80487 13.20061 Alpha virt. eigenvalues -- 13.47437 13.54996 13.88323 14.35155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106482 0.309379 -0.063237 -0.063311 0.309512 -0.029854 2 C 0.309379 5.233364 0.409381 -0.086921 -0.120914 0.006559 3 C -0.063237 0.409381 5.198156 0.445628 -0.086862 0.005557 4 C -0.063311 -0.086921 0.445628 5.197626 0.409397 -0.037339 5 C 0.309512 -0.120914 -0.086862 0.409397 5.233154 0.399688 6 H -0.029854 0.006559 0.005557 -0.037339 0.399688 0.484566 7 H 0.006094 0.007396 -0.039428 0.404144 -0.041748 -0.002215 8 H 0.006098 -0.041721 0.404183 -0.039467 0.007387 -0.000195 9 H -0.029857 0.399562 -0.037307 0.005567 0.006557 -0.000126 10 H 0.382169 -0.026411 -0.003060 -0.003053 -0.026390 -0.000659 11 H 0.437199 -0.042447 0.007207 0.007205 -0.042453 -0.002102 12 C -0.045612 0.099627 0.028780 -0.068041 -0.025850 0.003189 13 C -0.045623 -0.025820 -0.067944 0.029114 0.099484 -0.015027 14 C 0.003252 0.004629 0.007353 -0.014992 -0.014004 0.000446 15 O -0.000272 -0.001826 0.004119 0.004112 -0.001842 0.000251 16 C 0.003235 -0.013955 -0.014884 0.007332 0.004642 -0.000246 17 O 0.000614 -0.001572 -0.003677 0.000235 -0.000247 0.000001 18 O 0.000615 -0.000247 0.000238 -0.003700 -0.001571 0.001873 19 H -0.005087 0.002312 0.000870 -0.000183 -0.011531 -0.000167 20 H -0.005069 -0.011543 -0.000182 0.000871 0.002304 -0.000162 7 8 9 10 11 12 1 C 0.006094 0.006098 -0.029857 0.382169 0.437199 -0.045612 2 C 0.007396 -0.041721 0.399562 -0.026411 -0.042447 0.099627 3 C -0.039428 0.404183 -0.037307 -0.003060 0.007207 0.028780 4 C 0.404144 -0.039467 0.005567 -0.003053 0.007205 -0.068041 5 C -0.041748 0.007387 0.006557 -0.026390 -0.042453 -0.025850 6 H -0.002215 -0.000195 -0.000126 -0.000659 -0.002102 0.003189 7 H 0.481183 -0.001897 -0.000196 -0.000544 -0.000068 -0.001294 8 H -0.001897 0.480695 -0.002212 -0.000544 -0.000067 -0.000156 9 H -0.000196 -0.002212 0.484797 -0.000658 -0.002100 -0.015017 10 H -0.000544 -0.000544 -0.000658 0.509549 -0.022131 0.005888 11 H -0.000068 -0.000067 -0.002100 -0.022131 0.515443 -0.007266 12 C -0.001294 -0.000156 -0.015017 0.005888 -0.007266 5.921400 13 C -0.000164 -0.001294 0.003188 0.005890 -0.007223 0.045983 14 C 0.002948 -0.000080 -0.000246 -0.000198 0.000603 -0.029382 15 O -0.001310 -0.001307 0.000251 -0.000005 -0.000100 -0.123505 16 C -0.000083 0.002911 0.000443 -0.000198 0.000606 0.234031 17 O 0.000011 0.001618 0.001870 -0.000011 -0.000017 -0.099378 18 O 0.001625 0.000011 0.000001 -0.000011 -0.000017 0.008640 19 H -0.000105 0.000016 -0.000162 0.000198 -0.000155 -0.021425 20 H 0.000016 -0.000105 -0.000164 0.000198 -0.000149 0.356841 13 14 15 16 17 18 1 C -0.045623 0.003252 -0.000272 0.003235 0.000614 0.000615 2 C -0.025820 0.004629 -0.001826 -0.013955 -0.001572 -0.000247 3 C -0.067944 0.007353 0.004119 -0.014884 -0.003677 0.000238 4 C 0.029114 -0.014992 0.004112 0.007332 0.000235 -0.003700 5 C 0.099484 -0.014004 -0.001842 0.004642 -0.000247 -0.001571 6 H -0.015027 0.000446 0.000251 -0.000246 0.000001 0.001873 7 H -0.000164 0.002948 -0.001310 -0.000083 0.000011 0.001625 8 H -0.001294 -0.000080 -0.001307 0.002911 0.001618 0.000011 9 H 0.003188 -0.000246 0.000251 0.000443 0.001870 0.000001 10 H 0.005890 -0.000198 -0.000005 -0.000198 -0.000011 -0.000011 11 H -0.007223 0.000603 -0.000100 0.000606 -0.000017 -0.000017 12 C 0.045983 -0.029382 -0.123505 0.234031 -0.099378 0.008640 13 C 5.922085 0.234139 -0.123359 -0.029367 0.008642 -0.099390 14 C 0.234139 4.342850 0.364279 -0.034166 0.001426 0.793028 15 O -0.123359 0.364279 7.873966 0.364381 -0.088491 -0.088528 16 C -0.029367 -0.034166 0.364381 4.342803 0.792785 0.001415 17 O 0.008642 0.001426 -0.088491 0.792785 7.697259 -0.000075 18 O -0.099390 0.793028 -0.088528 0.001415 -0.000075 7.696929 19 H 0.356988 -0.010844 0.002949 0.003543 -0.000068 -0.000221 20 H -0.021359 0.003544 0.002952 -0.010803 -0.000217 -0.000068 19 20 1 C -0.005087 -0.005069 2 C 0.002312 -0.011543 3 C 0.000870 -0.000182 4 C -0.000183 0.000871 5 C -0.011531 0.002304 6 H -0.000167 -0.000162 7 H -0.000105 0.000016 8 H 0.000016 -0.000105 9 H -0.000162 -0.000164 10 H 0.000198 0.000198 11 H -0.000155 -0.000149 12 C -0.021425 0.356841 13 C 0.356988 -0.021359 14 C -0.010844 0.003544 15 O 0.002949 0.002952 16 C 0.003543 -0.010803 17 O -0.000068 -0.000217 18 O -0.000221 -0.000068 19 H 0.467600 -0.002366 20 H -0.002366 0.468070 Mulliken charges: 1 1 C -0.276727 2 C -0.098832 3 C -0.194893 4 C -0.194226 5 C -0.098715 6 H 0.185961 7 H 0.185635 8 H 0.186127 9 H 0.185810 10 H 0.179976 11 H 0.158031 12 C -0.267451 13 C -0.268944 14 C 0.345415 15 O -0.186714 16 C 0.345575 17 O -0.310708 18 O -0.310546 19 H 0.217837 20 H 0.217389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.061279 2 C 0.086978 3 C -0.008766 4 C -0.008590 5 C 0.087246 12 C -0.050062 13 C -0.051108 14 C 0.345415 15 O -0.186714 16 C 0.345575 17 O -0.310708 18 O -0.310546 APT charges: 1 1 C -0.578021 2 C -0.376898 3 C -0.605752 4 C -0.604543 5 C -0.376765 6 H 0.448278 7 H 0.658162 8 H 0.658730 9 H 0.448125 10 H 0.315595 11 H 0.305475 12 C -0.369453 13 C -0.371280 14 C -0.920931 15 O 0.233704 16 C -0.920493 17 O 0.713713 18 O 0.713562 19 H 0.314518 20 H 0.314276 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.043049 2 C 0.071227 3 C 0.052978 4 C 0.053618 5 C 0.071512 12 C -0.055176 13 C -0.056762 14 C -0.920931 15 O 0.233704 16 C -0.920493 17 O 0.713713 18 O 0.713562 Electronic spatial extent (au): = 3263.3839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5797 Y= -4.0117 Z= -3.4711 Tot= 5.8989 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.0214 YY= -85.6074 ZZ= -83.1967 XY= -12.2739 XZ= -1.4175 YZ= -12.3441 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5871 YY= -4.9989 ZZ= -2.5882 XY= -12.2739 XZ= -1.4175 YZ= -12.3441 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -194.3008 YYY= -405.1484 ZZZ= -339.2245 XYY= -113.7604 XXY= -147.7616 XXZ= -88.6588 XZZ= -58.5823 YZZ= -163.9577 YYZ= -121.6816 XYZ= -9.0682 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -800.6402 YYYY= -2222.2621 ZZZZ= -1653.6849 XXXY= -454.1887 XXXZ= -178.4171 YYYX= -560.0670 YYYZ= -597.4650 ZZZX= -168.8046 ZZZY= -740.0394 XXYY= -615.2365 XXZZ= -351.1551 YYZZ= -680.5536 XXYZ= -196.5391 YYXZ= -94.1446 ZZXY= -136.8237 N-N= 7.153211062700D+02 E-N=-2.768600386543D+03 KE= 5.701995508145D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 143.881 -0.279 147.608 -17.215 -7.526 150.917 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184956 0.000081396 0.000082715 2 6 -0.000135748 -0.000195982 -0.000303456 3 6 -0.000148058 0.000011322 0.000195252 4 6 0.000155071 0.000156502 -0.000133977 5 6 -0.000267906 -0.000197341 -0.000038048 6 1 -0.000054987 0.000062690 0.000010694 7 1 -0.000006787 0.000039433 0.000050178 8 1 0.000082872 0.000060188 0.000010786 9 1 -0.000057062 0.000115861 -0.000004398 10 1 -0.000019162 0.000016982 -0.000039524 11 1 0.000033378 -0.000053122 0.000014800 12 6 -0.000042367 0.000079103 0.000017784 13 6 -0.000072860 -0.000218711 0.000008781 14 6 -0.000014697 0.000020021 0.000222493 15 8 -0.000051008 -0.000095946 -0.000105884 16 6 0.000195491 0.000128599 0.000139361 17 8 0.000009829 -0.000067847 -0.000047620 18 8 0.000139989 0.000069479 -0.000083376 19 1 0.000096448 0.000050824 -0.000068763 20 1 -0.000027392 -0.000063453 0.000072203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303456 RMS 0.000112112 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000058( 1) 3 C 2 -0.000202( 2) 1 -0.000868( 20) 4 C 3 0.000003( 3) 2 -0.001319( 21) 1 0.000184( 38) 0 5 C 4 0.000185( 4) 3 -0.000760( 22) 2 -0.000305( 39) 0 6 H 5 -0.000014( 5) 4 0.000108( 23) 3 -0.000201( 40) 0 7 H 4 0.000004( 6) 5 0.000065( 24) 6 0.000093( 41) 0 8 H 3 0.000027( 7) 2 0.000166( 25) 1 -0.000095( 42) 0 9 H 2 0.000002( 8) 3 0.000135( 26) 4 0.000187( 43) 0 10 H 1 -0.000006( 9) 2 0.000090( 27) 3 0.000035( 44) 0 11 H 1 -0.000055( 10) 2 0.000022( 28) 3 -0.000059( 45) 0 12 C 2 -0.000140( 11) 3 -0.001477( 29) 4 -0.000266( 46) 0 13 C 12 0.000025( 12) 2 -0.000237( 30) 3 -0.000018( 47) 0 14 C 13 0.000070( 13) 12 -0.000265( 31) 2 0.000375( 48) 0 15 O 14 -0.000093( 14) 13 -0.000264( 32) 12 0.000161( 49) 0 16 C 12 0.000190( 15) 13 -0.000275( 33) 14 -0.000197( 50) 0 17 O 16 -0.000043( 16) 12 -0.000075( 34) 13 0.000108( 51) 0 18 O 14 0.000177( 17) 13 -0.000009( 35) 12 -0.000022( 52) 0 19 H 13 0.000047( 18) 12 0.000242( 36) 16 0.000029( 53) 0 20 H 12 0.000035( 19) 13 0.000174( 37) 14 0.000060( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.001476799 RMS 0.000344073 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 0.3071 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 -0.913767 -1.783071 -1.368303 2 6 0 -0.918238 -1.763246 0.135307 3 6 0 0.423217 -1.783201 0.540792 4 6 0 1.218880 -1.376321 -0.520525 5 6 0 0.397172 -1.090503 -1.619421 6 1 0 0.772726 -0.855054 -2.604694 7 1 0 2.277386 -1.170286 -0.469036 8 1 0 0.761344 -1.945583 1.553146 9 1 0 -1.733333 -2.136309 0.738281 10 1 0 -0.815888 -2.825164 -1.694352 11 1 0 -1.782802 -1.347217 -1.852595 12 6 0 -1.282978 0.352946 0.085144 13 6 0 -0.482966 0.761661 -0.981980 14 6 0 0.704819 1.425718 -0.405702 15 8 0 0.636920 1.287409 0.970808 16 6 0 -0.594172 0.761842 1.326937 17 8 0 -0.932759 0.674460 2.462776 18 8 0 1.614825 1.976709 -0.935505 19 1 0 -0.815653 1.035125 -1.969848 20 1 0 -2.355552 0.247774 0.084168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503748 0.000000 3 C 2.330701 1.401540 0.000000 4 C 2.330742 2.268722 1.387452 0.000000 5 C 1.503753 2.293896 2.268706 1.401595 0.000000 6 H 2.287824 3.345412 3.298136 2.194205 1.080389 7 H 3.371593 3.305880 2.198490 1.079600 2.205664 8 H 3.371538 2.205562 1.079610 2.198524 3.305898 9 H 2.287829 1.080340 2.194173 3.298141 3.345373 10 H 1.096288 2.117970 2.759880 2.759945 2.118060 11 H 1.086154 2.207331 3.284038 3.284106 2.207388 12 C 2.609864 2.147980 2.771613 3.101047 2.794994 13 C 2.609693 2.795165 3.101020 2.771316 2.147437 14 C 3.720585 3.618908 3.357426 2.851117 2.810539 15 O 4.159798 3.524638 3.107930 3.107766 3.524377 16 C 3.720624 2.810884 2.851376 3.357382 3.618697 17 O 4.551591 3.370420 3.401880 4.211334 4.641997 18 O 4.551597 4.642231 4.211449 3.401734 3.370195 19 H 2.883350 3.503296 3.972540 3.472022 2.472253 20 H 2.883183 2.472386 3.472020 3.972393 3.502955 6 7 8 9 10 6 H 0.000000 7 H 2.631427 0.000000 8 H 4.298490 2.643613 0.000000 9 H 4.370061 4.298451 2.631310 0.000000 10 H 2.689564 3.715960 3.715853 2.689597 0.000000 11 H 2.708986 4.293095 4.292993 2.708829 1.773215 12 C 3.594498 3.911974 3.408448 2.612623 3.672215 13 C 2.612228 3.408090 3.912076 3.594572 3.672006 14 C 3.168928 3.035822 3.899480 4.465571 4.695016 15 O 4.170469 3.287027 3.287375 4.170613 5.111456 16 C 4.465478 3.899293 3.036238 3.169146 4.695099 17 O 5.561236 4.722673 3.249928 3.393409 5.435323 18 O 3.393259 3.249640 4.722942 5.561353 5.435274 19 H 2.549266 4.084503 4.876784 4.270140 3.870107 20 H 4.269934 4.876581 4.084575 2.549289 3.869968 11 12 13 14 15 11 H 0.000000 12 C 2.625873 0.000000 13 C 2.625817 1.394927 0.000000 14 C 3.996365 2.311517 1.477803 0.000000 15 O 4.557183 2.311630 2.311695 1.385106 0.000000 16 C 3.996298 1.477735 2.311593 2.264983 1.385148 17 O 4.840680 2.424698 3.475091 3.387361 2.250681 18 O 4.840807 3.474996 2.424712 1.188441 2.250658 19 H 2.573845 2.215119 1.077658 2.216067 3.289540 20 H 2.573536 1.077719 2.215249 3.315629 3.289660 16 17 18 19 20 16 C 0.000000 17 O 1.188447 0.000000 18 O 3.387361 4.442336 0.000000 19 H 3.315498 4.448814 2.804224 0.000000 20 H 2.216123 2.804315 4.448915 2.685180 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4088410 1.1315921 0.8308731 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 716.2052929251 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.28D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= -1.723968 -3.371733 -2.584493 Rot= 1.000000 -0.000015 -0.000008 0.000018 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.363767213 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0056 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.23337959D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006271 0.000015919 -0.000072425 2 6 -0.001530868 0.003872735 -0.000308147 3 6 0.000742609 0.000218606 -0.000071328 4 6 0.000148195 -0.000064481 0.000791613 5 6 -0.002133504 0.003729713 0.000584935 6 1 -0.000125153 0.000113567 0.000088563 7 1 -0.000008471 -0.000067678 0.000047950 8 1 0.000118220 -0.000028678 -0.000035064 9 1 -0.000036449 0.000207193 -0.000049504 10 1 0.000083199 0.000073792 0.000055150 11 1 0.000004418 -0.000147338 -0.000040997 12 6 0.000307202 -0.004387946 0.000765206 13 6 0.002225513 -0.003741922 -0.001831036 14 6 0.000188506 -0.000325063 0.000021543 15 8 -0.000538045 0.000141039 -0.000382682 16 6 0.000198743 -0.000288537 0.000199125 17 8 -0.000035350 0.000143359 -0.000107541 18 8 0.000006119 0.000224430 -0.000021340 19 1 0.000095549 0.000133818 0.000329777 20 1 0.000295838 0.000177472 0.000036200 ------------------------------------------------------------------- Cartesian Forces: Max 0.004387946 RMS 0.001161828 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000058( 1) 3 C 2 -0.000791( 2) 1 -0.000593( 20) 4 C 3 -0.001285( 3) 2 -0.006572( 21) 1 0.000388( 38) 0 5 C 4 0.001519( 4) 3 -0.003321( 22) 2 0.010282( 39) 0 6 H 5 -0.000097( 5) 4 0.000196( 23) 3 -0.000154( 40) 0 7 H 4 -0.000019( 6) 5 0.000141( 24) 6 -0.000070( 41) 0 8 H 3 0.000008( 7) 2 0.000244( 25) 1 0.000067( 42) 0 9 H 2 -0.000069( 8) 3 0.000218( 26) 4 0.000295( 43) 0 10 H 1 -0.000080( 9) 2 -0.000067( 27) 3 -0.000176( 44) 0 11 H 1 -0.000046( 10) 2 0.000140( 28) 3 -0.000238( 45) 0 12 C 2 -0.008251( 11) 3 -0.007953( 29) 4 0.016538( 46) 0 13 C 12 0.001529( 12) 2 -0.011243( 30) 3 -0.000168( 47) 0 14 C 13 -0.000409( 13) 12 -0.000554( 31) 2 -0.000176( 48) 0 15 O 14 -0.000369( 14) 13 -0.001130( 32) 12 -0.000910( 49) 0 16 C 12 0.000116( 15) 13 -0.000055( 33) 14 -0.000749( 50) 0 17 O 16 -0.000104( 16) 12 -0.000006( 34) 13 -0.000256( 51) 0 18 O 14 0.000118( 17) 13 0.000055( 35) 12 0.000326( 52) 0 19 H 13 -0.000304( 18) 12 0.000067( 36) 16 0.000333( 53) 0 20 H 12 -0.000316( 19) 13 -0.000005( 37) 14 -0.000231( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.016538115 RMS 0.003608023 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 = 0.000003884 at pt 59 Maximum DWI gradient std dev = 0.124693560 at pt 4 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913497 -1.783545 -1.368375 2 6 0 -0.918529 -1.763607 0.134870 3 6 0 0.423149 -1.782978 0.540989 4 6 0 1.218931 -1.376001 -0.520461 5 6 0 0.396728 -1.090590 -1.619543 6 1 0 0.771766 -0.854927 -2.604856 7 1 0 2.277199 -1.168984 -0.468469 8 1 0 0.761777 -1.944022 1.553405 9 1 0 -1.734214 -2.135433 0.737660 10 1 0 -0.816218 -2.825290 -1.695302 11 1 0 -1.782506 -1.347536 -1.852415 12 6 0 -1.283285 0.353083 0.085411 13 6 0 -0.482808 0.761412 -0.982248 14 6 0 0.704868 1.425857 -0.405455 15 8 0 0.637013 1.287380 0.970799 16 6 0 -0.593939 0.762151 1.327065 17 8 0 -0.932650 0.674301 2.462770 18 8 0 1.614906 1.976682 -0.935507 19 1 0 -0.814519 1.035841 -1.969787 20 1 0 -2.355403 0.247622 0.085098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503386 0.000000 3 C 2.330728 1.401929 0.000000 4 C 2.330729 2.269016 1.387651 0.000000 5 C 1.503317 2.293648 2.268920 1.401948 0.000000 6 H 2.287209 3.344981 3.298356 2.194579 1.080293 7 H 3.371654 3.306096 2.198522 1.079578 2.206192 8 H 3.371809 2.206404 1.079625 2.198308 3.305935 9 H 2.287528 1.080255 2.194793 3.298587 3.344999 10 H 1.096165 2.118294 2.761058 2.760891 2.118056 11 H 1.086083 2.206553 3.283734 3.283830 2.206652 12 C 2.610635 2.148458 2.771683 3.101274 2.795265 13 C 2.609864 2.795269 3.100795 2.770867 2.147007 14 C 3.721099 3.619400 3.357342 2.850947 2.810955 15 O 4.160095 3.525196 3.107663 3.107424 3.524535 16 C 3.721301 2.811786 2.851327 3.357312 3.618918 17 O 4.551817 3.370862 3.401419 4.211022 4.641914 18 O 4.551868 4.642604 4.211339 3.401404 3.370463 19 H 2.884516 3.503900 3.972601 3.471664 2.472145 20 H 2.883975 2.472271 3.471530 3.972243 3.502975 6 7 8 9 10 6 H 0.000000 7 H 2.632320 0.000000 8 H 4.298531 2.642946 0.000000 9 H 4.369444 4.298861 2.632879 0.000000 10 H 2.689109 3.717216 3.717634 2.690339 0.000000 11 H 2.707976 4.292830 4.292876 2.707693 1.772612 12 C 3.594449 3.911587 3.407929 2.611796 3.673030 13 C 2.611391 3.407056 3.911254 3.593858 3.672062 14 C 3.169198 3.034698 3.898264 4.465268 4.695706 15 O 4.170485 3.285639 3.285872 4.170457 5.112144 16 C 4.465433 3.898288 3.035222 3.169167 4.696152 17 O 5.560972 4.721545 3.248638 3.393098 5.436015 18 O 3.393468 3.248379 4.721699 5.561078 5.435677 19 H 2.548454 4.083372 4.876185 4.270022 3.870875 20 H 4.269736 4.875880 4.083631 2.547678 3.870620 11 12 13 14 15 11 H 0.000000 12 C 2.626119 0.000000 13 C 2.625656 1.395490 0.000000 14 C 3.996553 2.311827 1.478091 0.000000 15 O 4.557125 2.311788 2.311933 1.384866 0.000000 16 C 3.996569 1.477917 2.311985 2.264736 1.384930 17 O 4.840548 2.424450 3.475356 3.387184 2.250708 18 O 4.840822 3.475321 2.424762 1.188500 2.250648 19 H 2.575124 2.215793 1.077300 2.215352 3.288960 20 H 2.574237 1.077292 2.215811 3.315741 3.289394 16 17 18 19 20 16 C 0.000000 17 O 1.188390 0.000000 18 O 3.387228 4.442356 0.000000 19 H 3.315538 4.448845 2.803038 0.000000 20 H 2.215847 2.803499 4.449116 2.686664 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4088835 1.1315177 0.8308177 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 716.1940816087 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.28D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= -0.000003 0.000043 0.000004 Rot= 1.000000 -0.000004 -0.000003 0.000003 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.363768142 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0056 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.23232545D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271558 0.000090230 -0.000173604 2 6 -0.001224785 0.003975123 -0.000005363 3 6 0.000683376 0.000296454 -0.000334132 4 6 -0.000173169 -0.000094662 0.000812355 5 6 -0.001815596 0.003853842 0.000766859 6 1 -0.000065393 0.000099694 0.000034909 7 1 0.000006426 -0.000079952 0.000012189 8 1 0.000041482 -0.000067924 -0.000031813 9 1 -0.000030216 0.000110460 -0.000013960 10 1 0.000146641 -0.000010929 0.000097121 11 1 -0.000052346 -0.000114037 -0.000078380 12 6 0.000938879 -0.004298860 0.000463655 13 6 0.002216996 -0.003797942 -0.001232457 14 6 0.000164009 -0.000450575 -0.000241177 15 8 -0.000443772 0.000239716 -0.000265361 16 6 -0.000014717 -0.000492039 -0.000022531 17 8 0.000000357 0.000198287 0.000047159 18 8 -0.000051497 0.000216994 0.000065621 19 1 -0.000060711 0.000143408 0.000107014 20 1 0.000005595 0.000182711 -0.000008105 ------------------------------------------------------------------- Cartesian Forces: Max 0.004298860 RMS 0.001147946 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000155( 1) 3 C 2 -0.000896( 2) 1 0.000088( 20) 4 C 3 -0.001311( 3) 2 -0.005560( 21) 1 0.000351( 38) 0 5 C 4 0.001218( 4) 3 -0.002615( 22) 2 0.010568( 39) 0 6 H 5 -0.000031( 5) 4 0.000117( 23) 3 -0.000063( 40) 0 7 H 4 -0.000009( 6) 5 0.000084( 24) 6 -0.000116( 41) 0 8 H 3 -0.000007( 7) 2 0.000086( 25) 1 0.000124( 42) 0 9 H 2 -0.000022( 8) 3 0.000112( 26) 4 0.000168( 43) 0 10 H 1 -0.000008( 9) 2 -0.000206( 27) 3 -0.000287( 44) 0 11 H 1 0.000030( 10) 2 0.000149( 28) 3 -0.000231( 45) 0 12 C 2 -0.008383( 11) 3 -0.007907( 29) 4 0.017025( 46) 0 13 C 12 0.001175( 12) 2 -0.011387( 30) 3 -0.000093( 47) 0 14 C 13 -0.000437( 13) 12 -0.000164( 31) 2 -0.000088( 48) 0 15 O 14 -0.000267( 14) 13 -0.000761( 32) 12 -0.001025( 49) 0 16 C 12 -0.000063( 15) 13 0.000153( 33) 14 -0.000812( 50) 0 17 O 16 0.000030( 16) 12 0.000215( 34) 13 -0.000303( 51) 0 18 O 14 0.000031( 17) 13 0.000173( 35) 12 0.000370( 52) 0 19 H 13 -0.000049( 18) 12 -0.000116( 36) 16 0.000281( 53) 0 20 H 12 -0.000029( 19) 13 -0.000116( 37) 14 -0.000277( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.017025091 RMS 0.003627833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000673 Magnitude of corrector gradient = 0.0088734987 Magnitude of analytic gradient = 0.0088919553 Magnitude of difference = 0.0000739371 Angle between gradients (degrees)= 0.4618 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003765 at pt 58 Maximum DWI gradient std dev = 0.126273611 at pt 4 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 = 0.30661 NET REACTION COORDINATE UP TO THIS POINT = 0.30661 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914961 -1.782931 -1.369226 2 6 0 -0.924795 -1.742708 0.135019 3 6 0 0.426690 -1.781582 0.539205 4 6 0 1.218042 -1.376623 -0.516322 5 6 0 0.387426 -1.070463 -1.615430 6 1 0 0.767782 -0.848500 -2.602399 7 1 0 2.277495 -1.174660 -0.467929 8 1 0 0.764303 -1.948960 1.550988 9 1 0 -1.735508 -2.128259 0.736646 10 1 0 -0.806959 -2.825482 -1.688827 11 1 0 -1.785822 -1.354688 -1.857324 12 6 0 -1.278282 0.330593 0.087675 13 6 0 -0.471345 0.741658 -0.988475 14 6 0 0.705687 1.423491 -0.406788 15 8 0 0.635187 1.288328 0.969729 16 6 0 -0.594100 0.759504 1.326918 17 8 0 -0.932699 0.675145 2.462947 18 8 0 1.614710 1.977537 -0.935260 19 1 0 -0.818564 1.044615 -1.963870 20 1 0 -2.354655 0.258763 0.084425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504814 0.000000 3 C 2.332839 1.411166 0.000000 4 C 2.332860 2.269364 1.379988 0.000000 5 C 1.504806 2.288648 2.269292 1.411275 0.000000 6 H 2.285936 3.340341 3.294945 2.198492 1.080761 7 H 3.372552 3.307700 2.192750 1.079616 2.213589 8 H 3.372706 2.213721 1.079677 2.192537 3.307567 9 H 2.286316 1.080676 2.198696 3.295199 3.340366 10 H 1.095775 2.124312 2.752408 2.752198 2.124156 11 H 1.086292 2.204849 3.289499 3.289676 2.205063 12 C 2.592594 2.103751 2.751743 3.083996 2.763713 13 C 2.591393 2.764042 3.083345 2.750287 2.101034 14 C 3.719399 3.602338 3.353391 2.848710 2.789608 15 O 4.160084 3.509624 3.106955 3.106450 3.508322 16 C 3.719693 2.791245 2.849495 3.353272 3.601331 17 O 4.552801 3.356386 3.403561 4.208502 4.628503 18 O 4.552877 4.629774 4.209087 3.403417 3.355468 19 H 2.891005 3.490815 3.975353 3.479304 2.459548 20 H 2.890386 2.460273 3.479326 3.974865 3.489321 6 7 8 9 10 6 H 0.000000 7 H 2.634687 0.000000 8 H 4.296702 2.639189 0.000000 9 H 4.365027 4.297038 2.635214 0.000000 10 H 2.687542 3.705356 3.705882 2.689097 0.000000 11 H 2.707813 4.298066 4.298010 2.707328 1.774768 12 C 3.579544 3.901029 3.392609 2.583829 3.652248 13 C 2.582400 3.391072 3.900658 3.579186 3.650702 14 C 3.160143 3.037220 3.899968 4.458901 4.688869 15 O 4.164578 3.290949 3.291591 4.165044 5.105991 16 C 4.458691 3.899810 3.038296 3.160761 4.689579 17 O 5.556155 4.724104 3.255367 3.388759 5.432075 18 O 3.388677 3.254847 4.724617 5.556689 5.431514 19 H 2.551097 4.092505 4.880696 4.266228 3.879876 20 H 4.265521 4.880227 4.093012 2.550805 3.879737 11 12 13 14 15 11 H 0.000000 12 C 2.623126 0.000000 13 C 2.622482 1.406492 0.000000 14 C 4.003741 2.318415 1.479412 0.000000 15 O 4.564980 2.314441 2.314698 1.384933 0.000000 16 C 4.003674 1.479119 2.318713 2.266288 1.385058 17 O 4.848998 2.424884 3.482756 3.388173 2.250325 18 O 4.849489 3.482560 2.425254 1.188517 2.250212 19 H 2.589129 2.220362 1.078767 2.211649 3.283107 20 H 2.587892 1.078773 2.220622 3.311129 3.283737 16 17 18 19 20 16 C 0.000000 17 O 1.188415 0.000000 18 O 3.388199 4.442222 0.000000 19 H 3.310734 4.443675 2.801644 0.000000 20 H 2.212258 2.802267 4.444076 2.678181 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4114675 1.1371961 0.8332458 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 717.0358531297 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.32D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= 0.000008 0.000164 0.000072 Rot= 1.000000 -0.000023 -0.000015 0.000023 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.365056100 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0057 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.26255174D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000422376 -0.000252131 -0.000416870 2 6 -0.003139548 0.009104056 -0.000016614 3 6 0.001851640 0.000483434 -0.000499022 4 6 -0.000006609 -0.000362620 0.001944952 5 6 -0.004246281 0.008816633 0.001406943 6 1 -0.000145472 0.000086768 0.000164541 7 1 0.000009045 -0.000229841 0.000008204 8 1 0.000082831 -0.000204343 -0.000096219 9 1 0.000050159 0.000178657 -0.000114757 10 1 0.000233529 0.000088555 0.000202000 11 1 -0.000065767 -0.000221595 -0.000134714 12 6 0.000755608 -0.009999512 0.001642856 13 6 0.005113240 -0.007902478 -0.004137086 14 6 0.000500025 -0.000740184 -0.000394793 15 8 -0.001054165 0.000594948 -0.000588063 16 6 0.000046961 -0.000900475 0.000161987 17 8 -0.000024137 0.000418196 -0.000088397 18 8 -0.000251556 0.000324674 0.000155183 19 1 0.000003013 0.000174948 0.000876276 20 1 0.000709861 0.000542311 -0.000076407 ------------------------------------------------------------------- Cartesian Forces: Max 0.009999512 RMS 0.002625729 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000350( 1) 3 C 2 -0.001490( 2) 1 0.000372( 20) 4 C 3 -0.002777( 3) 2 -0.012137( 21) 1 0.001102( 38) 0 5 C 4 0.003019( 4) 3 -0.005826( 22) 2 0.023678( 39) 0 6 H 5 -0.000180( 5) 4 0.000179( 23) 3 0.000135( 40) 0 7 H 4 -0.000036( 6) 5 0.000190( 24) 6 -0.000346( 41) 0 8 H 3 -0.000035( 7) 2 0.000177( 25) 1 0.000370( 42) 0 9 H 2 -0.000162( 8) 3 0.000189( 26) 4 0.000191( 43) 0 10 H 1 -0.000127( 9) 2 -0.000355( 27) 3 -0.000474( 44) 0 11 H 1 0.000021( 10) 2 0.000287( 28) 3 -0.000418( 45) 0 12 C 2 -0.018160( 11) 3 -0.015561( 29) 4 0.037236( 46) 0 13 C 12 0.003387( 12) 2 -0.024586( 30) 3 -0.000383( 47) 0 14 C 13 -0.000896( 13) 12 -0.000646( 31) 2 -0.001008( 48) 0 15 O 14 -0.000596( 14) 13 -0.001764( 32) 12 -0.002498( 49) 0 16 C 12 -0.000054( 15) 13 0.000264( 33) 14 -0.001493( 50) 0 17 O 16 -0.000110( 16) 12 0.000283( 34) 13 -0.000672( 51) 0 18 O 14 -0.000113( 17) 13 0.000211( 35) 12 0.000706( 52) 0 19 H 13 -0.000774( 18) 12 -0.000377( 36) 16 0.000657( 53) 0 20 H 12 -0.000773( 19) 13 -0.000396( 37) 14 -0.000662( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.037236172 RMS 0.007883170 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 = 0.000013931 at pt 70 Maximum DWI gradient std dev = 0.080724561 at pt 55 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 = 0.30696 NET REACTION COORDINATE UP TO THIS POINT = 0.61358 # 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 -0.916069 -1.783280 -1.370206 2 6 0 -0.931455 -1.721568 0.134984 3 6 0 0.430752 -1.780436 0.537690 4 6 0 1.217649 -1.377544 -0.511921 5 6 0 0.377824 -1.050269 -1.611605 6 1 0 0.764213 -0.844822 -2.600356 7 1 0 2.278377 -1.181256 -0.467635 8 1 0 0.767035 -1.954965 1.548754 9 1 0 -1.736239 -2.123427 0.734741 10 1 0 -0.799088 -2.826039 -1.683353 11 1 0 -1.788377 -1.361383 -1.861734 12 6 0 -1.274238 0.308015 0.090515 13 6 0 -0.459775 0.722670 -0.995622 14 6 0 0.706462 1.421691 -0.407868 15 8 0 0.633360 1.289427 0.968744 16 6 0 -0.594234 0.757380 1.326956 17 8 0 -0.932710 0.675868 2.463082 18 8 0 1.614547 1.978210 -0.935014 19 1 0 -0.823294 1.054673 -1.956371 20 1 0 -2.353143 0.271986 0.083379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506533 0.000000 3 C 2.335380 1.421705 0.000000 4 C 2.335386 2.270569 1.372302 0.000000 5 C 1.506565 2.283730 2.270553 1.421872 0.000000 6 H 2.284145 3.335574 3.291489 2.202488 1.081265 7 H 3.373656 3.310303 2.187101 1.079646 2.222145 8 H 3.373817 2.222180 1.079721 2.186973 3.310261 9 H 2.284552 1.081146 2.202798 3.291802 3.335606 10 H 1.095031 2.131602 2.745692 2.745472 2.131579 11 H 1.086517 2.202484 3.295053 3.295216 2.202677 12 C 2.575948 2.058807 2.732871 3.068150 2.733397 13 C 2.574548 2.734053 3.067510 2.731047 2.055315 14 C 3.718943 3.585740 3.350181 2.847430 2.769038 15 O 4.160883 3.494265 3.106592 3.105881 3.492518 16 C 3.719303 2.771226 2.848517 3.349969 3.584360 17 O 4.554315 3.341817 3.405818 4.206090 4.615206 18 O 4.554362 4.616857 4.206857 3.405528 3.340500 19 H 2.899340 3.477496 3.978795 3.488203 2.447923 20 H 2.898656 2.449105 3.488395 3.978176 3.475558 6 7 8 9 10 6 H 0.000000 7 H 2.637116 0.000000 8 H 4.295059 2.636021 0.000000 9 H 4.360041 4.295408 2.637683 0.000000 10 H 2.685149 3.695142 3.695676 2.686837 0.000000 11 H 2.707049 4.302842 4.302778 2.706495 1.776438 12 C 3.567226 3.892369 3.378511 2.557417 3.632447 13 C 2.555454 3.376563 3.892125 3.567041 3.630625 14 C 3.153953 3.041351 3.903056 4.454234 4.683669 15 O 4.160603 3.297505 3.298539 4.161409 5.101234 16 C 4.453786 3.902661 3.042871 3.154987 4.684530 17 O 5.552517 4.727483 3.262884 3.386573 5.429009 18 O 3.386139 3.262106 4.728345 5.553311 5.428301 19 H 2.557924 4.103178 4.885997 4.263317 3.890379 20 H 4.262346 4.885335 4.103918 2.557899 3.890268 11 12 13 14 15 11 H 0.000000 12 C 2.619639 0.000000 13 C 2.618895 1.419500 0.000000 14 C 4.010418 2.326335 1.481282 0.000000 15 O 4.572004 2.318057 2.318382 1.384882 0.000000 16 C 4.010347 1.480919 2.326726 2.267760 1.385055 17 O 4.856604 2.425085 3.491202 3.389025 2.249906 18 O 4.857117 3.490894 2.425462 1.188366 2.249766 19 H 2.603396 2.224992 1.079542 2.207423 3.276164 20 H 2.601984 1.079529 2.225354 3.305197 3.276928 16 17 18 19 20 16 C 0.000000 17 O 1.188273 0.000000 18 O 3.389049 4.442035 0.000000 19 H 3.304708 4.437008 2.799850 0.000000 20 H 2.208133 2.800668 4.437441 2.667137 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4136672 1.1423647 0.8354536 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 717.7728816600 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.38D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= 0.000022 0.000132 0.000068 Rot= 1.000000 -0.000021 -0.000010 0.000022 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.367447067 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.26651399D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000668952 -0.000376747 -0.000665391 2 6 -0.005017967 0.015006739 0.000034510 3 6 0.002796843 0.000762175 -0.000716351 4 6 0.000007395 -0.000519780 0.002956396 5 6 -0.006826416 0.014355780 0.002397402 6 1 -0.000254299 0.000148297 0.000276148 7 1 0.000027783 -0.000408136 -0.000007560 8 1 0.000137857 -0.000371658 -0.000161813 9 1 0.000084429 0.000306916 -0.000203951 10 1 0.000400493 0.000041388 0.000304050 11 1 -0.000140406 -0.000360418 -0.000241917 12 6 0.001710671 -0.016361088 0.002366980 13 6 0.008238130 -0.013138262 -0.006222392 14 6 0.000751178 -0.001215542 -0.000638535 15 8 -0.001779958 0.001134223 -0.000925173 16 6 0.000068186 -0.001468311 0.000212079 17 8 -0.000032207 0.000689826 -0.000047248 18 8 -0.000298899 0.000560836 0.000256975 19 1 -0.000080443 0.000359962 0.001122276 20 1 0.000876581 0.000853799 -0.000096485 ------------------------------------------------------------------- Cartesian Forces: Max 0.016361088 RMS 0.004278099 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000603( 1) 3 C 2 -0.002542( 2) 1 0.000900( 20) 4 C 3 -0.004362( 3) 2 -0.019788( 21) 1 0.001632( 38) 0 5 C 4 0.004785( 4) 3 -0.009543( 22) 2 0.038713( 39) 0 6 H 5 -0.000305( 5) 4 0.000321( 23) 3 0.000273( 40) 0 7 H 4 -0.000053( 6) 5 0.000295( 24) 6 -0.000633( 41) 0 8 H 3 -0.000055( 7) 2 0.000289( 25) 1 0.000668( 42) 0 9 H 2 -0.000280( 8) 3 0.000337( 26) 4 0.000324( 43) 0 10 H 1 -0.000100( 9) 2 -0.000595( 27) 3 -0.000795( 44) 0 11 H 1 0.000072( 10) 2 0.000481( 28) 3 -0.000708( 45) 0 12 C 2 -0.029680( 11) 3 -0.024748( 29) 4 0.060823( 46) 0 13 C 12 0.005213( 12) 2 -0.040099( 30) 3 -0.000899( 47) 0 14 C 13 -0.001373( 13) 12 -0.001140( 31) 2 -0.002329( 48) 0 15 O 14 -0.000952( 14) 13 -0.002796( 32) 12 -0.004508( 49) 0 16 C 12 -0.000049( 15) 13 0.000408( 33) 14 -0.002418( 50) 0 17 O 16 -0.000089( 16) 12 0.000546( 34) 13 -0.001095( 51) 0 18 O 14 -0.000086( 17) 13 0.000468( 35) 12 0.001104( 52) 0 19 H 13 -0.000935( 18) 12 -0.000592( 36) 16 0.001068( 53) 0 20 H 12 -0.000979( 19) 13 -0.000595( 37) 14 -0.001100( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.060823088 RMS 0.012850356 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 = 0.000011445 at pt 67 Maximum DWI gradient std dev = 0.047557325 at pt 56 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 = 0.30701 NET REACTION COORDINATE UP TO THIS POINT = 0.92059 # 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 -0.917055 -1.783792 -1.371180 2 6 0 -0.938259 -1.700368 0.134945 3 6 0 0.434716 -1.779290 0.536447 4 6 0 1.217455 -1.378352 -0.507663 5 6 0 0.368234 -1.030209 -1.607959 6 1 0 0.760585 -0.841730 -2.598239 7 1 0 2.279501 -1.188236 -0.467775 8 1 0 0.769628 -1.961534 1.546631 9 1 0 -1.736791 -2.118963 0.732440 10 1 0 -0.791913 -2.826586 -1.678330 11 1 0 -1.790726 -1.367679 -1.865919 12 6 0 -1.270497 0.285260 0.093488 13 6 0 -0.448182 0.703840 -1.003072 14 6 0 0.707312 1.419967 -0.408809 15 8 0 0.631494 1.290699 0.967812 16 6 0 -0.594233 0.755335 1.327075 17 8 0 -0.932729 0.676578 2.463162 18 8 0 1.614358 1.978838 -0.934754 19 1 0 -0.827895 1.064048 -1.948111 20 1 0 -2.350618 0.285251 0.082186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508582 0.000000 3 C 2.338021 1.432652 0.000000 4 C 2.337985 2.272387 1.365137 0.000000 5 C 1.508615 2.278980 2.272447 1.432840 0.000000 6 H 2.282023 3.330709 3.288079 2.206173 1.081720 7 H 3.374729 3.313537 2.181981 1.079665 2.231128 8 H 3.374924 2.231130 1.079746 2.181920 3.313596 9 H 2.282438 1.081608 2.206634 3.288454 3.330763 10 H 1.094267 2.139567 2.739833 2.739599 2.139594 11 H 1.086839 2.200191 3.300512 3.300625 2.200350 12 C 2.559521 2.013659 2.714098 3.052686 2.703852 13 C 2.558057 2.704714 3.052140 2.712066 2.009813 14 C 3.718709 3.569323 3.347097 2.846156 2.748871 15 O 4.161896 3.479120 3.106385 3.105513 3.477142 16 C 3.719134 2.751365 2.847482 3.346804 3.567763 17 O 4.555858 3.327237 3.407848 4.203788 4.602135 18 O 4.555864 4.603984 4.204701 3.407442 3.325717 19 H 2.907059 3.463134 3.981430 3.496236 2.435640 20 H 2.906598 2.437259 3.496680 3.980785 3.461096 6 7 8 9 10 6 H 0.000000 7 H 2.639328 0.000000 8 H 4.293482 2.633541 0.000000 9 H 4.354496 4.293876 2.640043 0.000000 10 H 2.682561 3.685542 3.686068 2.684275 0.000000 11 H 2.705938 4.307407 4.307386 2.705330 1.777984 12 C 3.555389 3.884417 3.364791 2.531003 3.612750 13 C 2.528727 3.362552 3.884362 3.555381 3.610821 14 C 3.148287 3.045977 3.906683 4.449732 4.678950 15 O 4.156999 3.304839 3.306226 4.158121 5.097077 16 C 4.449072 3.906060 3.047901 3.149702 4.679925 17 O 5.548906 4.731422 3.270732 3.384814 5.426227 18 O 3.384038 3.269686 4.732586 5.549929 5.425416 19 H 2.564747 4.113404 4.890751 4.259461 3.900142 20 H 4.258445 4.889952 4.114436 2.565124 3.900321 11 12 13 14 15 11 H 0.000000 12 C 2.615745 0.000000 13 C 2.614980 1.433128 0.000000 14 C 4.016756 2.334865 1.483629 0.000000 15 O 4.578663 2.322266 2.322604 1.384755 0.000000 16 C 4.016714 1.483253 2.335288 2.269152 1.384951 17 O 4.863753 2.425401 3.500044 3.389776 2.249446 18 O 4.864241 3.499697 2.425770 1.188144 2.249293 19 H 2.616695 2.229470 1.080292 2.202950 3.268608 20 H 2.615487 1.080180 2.229858 3.298423 3.269290 16 17 18 19 20 16 C 0.000000 17 O 1.188056 0.000000 18 O 3.389794 4.441775 0.000000 19 H 3.297991 4.429498 2.797916 0.000000 20 H 2.203546 2.798677 4.429836 2.654678 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4157635 1.1473801 0.8375626 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 718.4885400269 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.45D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= 0.000031 0.000107 0.000065 Rot= 1.000000 -0.000019 -0.000008 0.000022 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.370994490 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.25753377D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000925969 -0.000460759 -0.000913677 2 6 -0.006798218 0.020883652 0.000083559 3 6 0.003512500 0.001094096 -0.000866845 4 6 -0.000004095 -0.000557928 0.003775228 5 6 -0.009359363 0.019778903 0.003446491 6 1 -0.000353047 0.000232858 0.000332728 7 1 0.000061404 -0.000605458 -0.000036521 8 1 0.000189466 -0.000564780 -0.000215836 9 1 0.000069825 0.000435412 -0.000270869 10 1 0.000568115 0.000020087 0.000422439 11 1 -0.000194292 -0.000512512 -0.000342621 12 6 0.002948648 -0.022626306 0.002959095 13 6 0.011272776 -0.018389030 -0.008015852 14 6 0.001027355 -0.001768680 -0.000850953 15 8 -0.002552328 0.001817661 -0.001239956 16 6 0.000169803 -0.002104456 0.000239032 17 8 -0.000035161 0.000964530 -0.000020818 18 8 -0.000359979 0.000789730 0.000370490 19 1 -0.000165786 0.000490964 0.001275281 20 1 0.000928347 0.001082018 -0.000130395 ------------------------------------------------------------------- Cartesian Forces: Max 0.022626306 RMS 0.005904047 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000834( 1) 3 C 2 -0.003809( 2) 1 0.001384( 20) 4 C 3 -0.005763( 3) 2 -0.027624( 21) 1 0.001906( 38) 0 5 C 4 0.006497( 4) 3 -0.013238( 22) 2 0.053563( 39) 0 6 H 5 -0.000371( 5) 4 0.000484( 23) 3 0.000438( 40) 0 7 H 4 -0.000060( 6) 5 0.000391( 24) 6 -0.000961( 41) 0 8 H 3 -0.000062( 7) 2 0.000382( 25) 1 0.001005( 42) 0 9 H 2 -0.000350( 8) 3 0.000516( 26) 4 0.000482( 43) 0 10 H 1 -0.000103( 9) 2 -0.000851( 27) 3 -0.001121( 44) 0 11 H 1 0.000097( 10) 2 0.000686( 28) 3 -0.001003( 45) 0 12 C 2 -0.041285( 11) 3 -0.034173( 29) 4 0.084353( 46) 0 13 C 12 0.006760( 12) 2 -0.055645( 30) 3 -0.001663( 47) 0 14 C 13 -0.001828( 13) 12 -0.001741( 31) 2 -0.004039( 48) 0 15 O 14 -0.001298( 14) 13 -0.003743( 32) 12 -0.006891( 49) 0 16 C 12 -0.000053( 15) 13 0.000385( 33) 14 -0.003478( 50) 0 17 O 16 -0.000084( 16) 12 0.000812( 34) 13 -0.001520( 51) 0 18 O 14 -0.000078( 17) 13 0.000733( 35) 12 0.001504( 52) 0 19 H 13 -0.001022( 18) 12 -0.000783( 36) 16 0.001354( 53) 0 20 H 12 -0.001059( 19) 13 -0.000784( 37) 14 -0.001427( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.084353455 RMS 0.017823295 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 = 0.000004031 at pt 41 Maximum DWI gradient std dev = 0.028915722 at pt 28 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 = 0.30703 NET REACTION COORDINATE UP TO THIS POINT = 1.22762 # 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 -0.917998 -1.784206 -1.372096 2 6 0 -0.945076 -1.679095 0.134968 3 6 0 0.438312 -1.778093 0.535434 4 6 0 1.217322 -1.378938 -0.503749 5 6 0 0.358712 -1.010199 -1.604353 6 1 0 0.756735 -0.838413 -2.595914 7 1 0 2.280764 -1.195684 -0.468385 8 1 0 0.772005 -1.968711 1.544508 9 1 0 -1.737352 -2.114098 0.729966 10 1 0 -0.784840 -2.826956 -1.673264 11 1 0 -1.793053 -1.373938 -1.870103 12 6 0 -1.266713 0.262365 0.096385 13 6 0 -0.436626 0.684966 -1.010481 14 6 0 0.708273 1.418124 -0.409667 15 8 0 0.629539 1.292179 0.966901 16 6 0 -0.594060 0.753177 1.327222 17 8 0 -0.932755 0.677305 2.463182 18 8 0 1.614123 1.979449 -0.934478 19 1 0 -0.831943 1.071644 -1.939404 20 1 0 -2.346926 0.297344 0.080698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510967 0.000000 3 C 2.340573 1.443584 0.000000 4 C 2.340482 2.274647 1.358706 0.000000 5 C 1.510966 2.274318 2.274794 1.443783 0.000000 6 H 2.279690 3.325752 3.284773 2.209403 1.082186 7 H 3.375667 3.317192 2.177494 1.079695 2.240338 8 H 3.375904 2.240323 1.079776 2.177498 3.317361 9 H 2.280094 1.082105 2.210034 3.285210 3.325826 10 H 1.093509 2.147781 2.733965 2.733711 2.147805 11 H 1.087223 2.198294 3.305895 3.305950 2.198413 12 C 2.542929 1.968301 2.695059 3.037180 2.674683 13 C 2.541514 2.675698 3.036779 2.692957 1.964390 14 C 3.718325 3.552880 3.343935 2.844563 2.728776 15 O 4.162921 3.464100 3.106332 3.105344 3.462027 16 C 3.718812 2.731416 2.846058 3.343572 3.551254 17 O 4.557258 3.312605 3.409547 4.201624 4.589160 18 O 4.557218 4.591095 4.202653 3.409067 3.311009 19 H 2.912923 3.447083 3.982382 3.502277 2.421567 20 H 2.912953 2.423724 3.503108 3.981879 3.445220 6 7 8 9 10 6 H 0.000000 7 H 2.641342 0.000000 8 H 4.291958 2.631665 0.000000 9 H 4.348485 4.292409 2.642250 0.000000 10 H 2.679933 3.675692 3.676195 2.681596 0.000000 11 H 2.704627 4.311911 4.311943 2.703941 1.779467 12 C 3.543237 3.876785 3.351288 2.504097 3.592738 13 C 2.501678 3.348868 3.876952 3.543417 3.590840 14 C 3.142290 3.050929 3.910692 4.444822 4.674053 15 O 4.153221 3.313012 3.314714 4.154640 5.092957 16 C 4.443963 3.909844 3.053198 3.144058 4.675112 17 O 5.544928 4.735913 3.278958 3.382802 5.423275 18 O 3.381690 3.277670 4.737351 5.546159 5.422394 19 H 2.569673 4.122331 4.894287 4.253734 3.907957 20 H 4.252871 4.893479 4.123769 2.570638 3.908676 11 12 13 14 15 11 H 0.000000 12 C 2.611819 0.000000 13 C 2.611117 1.446647 0.000000 14 C 4.023074 2.343595 1.486369 0.000000 15 O 4.585381 2.326819 2.327113 1.384558 0.000000 16 C 4.023070 1.486042 2.343991 2.270465 1.384756 17 O 4.870839 2.425991 3.508923 3.390435 2.248931 18 O 4.871288 3.508599 2.426321 1.187887 2.248774 19 H 2.628575 2.233471 1.081061 2.198274 3.260548 20 H 2.627848 1.080893 2.233869 3.291025 3.261042 16 17 18 19 20 16 C 0.000000 17 O 1.187803 0.000000 18 O 3.390443 4.441425 0.000000 19 H 3.290723 4.421361 2.795930 0.000000 20 H 2.198669 2.796512 4.421534 2.641122 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4179144 1.1524034 0.8396353 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 719.2277594620 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.52D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= 0.000045 0.000071 0.000061 Rot= 1.000000 -0.000016 -0.000006 0.000022 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.375602338 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0059 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.24779210D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001138011 -0.000356252 -0.001054525 2 6 -0.008314498 0.025927207 0.000167601 3 6 0.003845399 0.001450000 -0.000891474 4 6 -0.000043863 -0.000409975 0.004237189 5 6 -0.011472400 0.024387715 0.004341096 6 1 -0.000453677 0.000351616 0.000382306 7 1 0.000090832 -0.000803068 -0.000093922 8 1 0.000214306 -0.000767608 -0.000268569 9 1 0.000041335 0.000590571 -0.000324963 10 1 0.000718523 0.000034946 0.000544170 11 1 -0.000233126 -0.000650942 -0.000425429 12 6 0.004239373 -0.028061711 0.003408027 13 6 0.013881784 -0.023004924 -0.009389029 14 6 0.001339525 -0.002405780 -0.000992340 15 8 -0.003319497 0.002608544 -0.001508905 16 6 0.000384605 -0.002810321 0.000241352 17 8 -0.000050007 0.001224665 -0.000059854 18 8 -0.000474421 0.000983689 0.000478119 19 1 -0.000216919 0.000520814 0.001398615 20 1 0.000960737 0.001190815 -0.000189465 ------------------------------------------------------------------- Cartesian Forces: Max 0.028061711 RMS 0.007303192 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000936( 1) 3 C 2 -0.005221( 2) 1 0.001653( 20) 4 C 3 -0.006699( 3) 2 -0.034749( 21) 1 0.001593( 38) 0 5 C 4 0.007944( 4) 3 -0.016384( 22) 2 0.066381( 39) 0 6 H 5 -0.000423( 5) 4 0.000661( 23) 3 0.000566( 40) 0 7 H 4 -0.000073( 6) 5 0.000433( 24) 6 -0.001305( 41) 0 8 H 3 -0.000074( 7) 2 0.000421( 25) 1 0.001355( 42) 0 9 H 2 -0.000410( 8) 3 0.000706( 26) 4 0.000692( 43) 0 10 H 1 -0.000142( 9) 2 -0.001090( 27) 3 -0.001419( 44) 0 11 H 1 0.000108( 10) 2 0.000864( 28) 3 -0.001262( 45) 0 12 C 2 -0.051719( 11) 3 -0.042899( 29) 4 0.105235( 46) 0 13 C 12 0.007846( 12) 2 -0.069519( 30) 3 -0.002635( 47) 0 14 C 13 -0.002255( 13) 12 -0.002415( 31) 2 -0.005934( 48) 0 15 O 14 -0.001610( 14) 13 -0.004528( 32) 12 -0.009507( 49) 0 16 C 12 -0.000108( 15) 13 0.000185( 33) 14 -0.004682( 50) 0 17 O 16 -0.000137( 16) 12 0.000999( 34) 13 -0.001936( 51) 0 18 O 14 -0.000124( 17) 13 0.000922( 35) 12 0.001897( 52) 0 19 H 13 -0.001115( 18) 12 -0.000934( 36) 16 0.001465( 53) 0 20 H 12 -0.001105( 19) 13 -0.000957( 37) 14 -0.001562( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.105234637 RMS 0.022246887 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 = 0.000007685 at pt 73 Maximum DWI gradient std dev = 0.019848337 at pt 38 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 = 0.30703 NET REACTION COORDINATE UP TO THIS POINT = 1.53466 # 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 -0.918920 -1.784376 -1.372907 2 6 0 -0.951853 -1.657791 0.135076 3 6 0 0.441422 -1.776816 0.534624 4 6 0 1.217176 -1.379241 -0.500263 5 6 0 0.349297 -0.990247 -1.600747 6 1 0 0.752550 -0.834421 -2.593327 7 1 0 2.282101 -1.203661 -0.469551 8 1 0 0.774088 -1.976576 1.542312 9 1 0 -1.738027 -2.108435 0.727424 10 1 0 -0.777647 -2.827016 -1.667942 11 1 0 -1.795406 -1.380269 -1.874325 12 6 0 -1.262705 0.239360 0.099134 13 6 0 -0.425115 0.665946 -1.017681 14 6 0 0.709360 1.416057 -0.410462 15 8 0 0.627460 1.293899 0.965992 16 6 0 -0.593695 0.750795 1.327365 17 8 0 -0.932793 0.678062 2.463134 18 8 0 1.613823 1.980055 -0.934185 19 1 0 -0.835359 1.077377 -1.930293 20 1 0 -2.342128 0.307938 0.078771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513645 0.000000 3 C 2.342917 1.454311 0.000000 4 C 2.342765 2.277265 1.353089 0.000000 5 C 1.513580 2.269733 2.277495 1.454508 0.000000 6 H 2.277202 3.320709 3.281612 2.212153 1.082640 7 H 3.376362 3.321185 2.173700 1.079740 2.249640 8 H 3.376643 2.249625 1.079818 2.173764 3.321462 9 H 2.277574 1.082601 2.212949 3.282098 3.320790 10 H 1.092749 2.155993 2.727699 2.727424 2.155977 11 H 1.087636 2.196883 3.311145 3.311148 2.196979 12 C 2.525985 1.922785 2.675568 3.021416 2.645766 13 C 2.524699 2.646896 3.021196 2.673506 1.919025 14 C 3.717575 3.536352 3.340571 2.842470 2.708639 15 O 4.163834 3.449221 3.106441 3.105374 3.447151 16 C 3.718109 2.711295 2.844068 3.340140 3.534728 17 O 4.558400 3.297943 3.410871 4.199593 4.576258 18 O 4.558311 4.578202 4.200714 3.410350 3.296365 19 H 2.916727 3.429354 3.981508 3.506117 2.405636 20 H 2.917305 2.408345 3.507442 3.981268 3.427803 6 7 8 9 10 6 H 0.000000 7 H 2.643159 0.000000 8 H 4.290512 2.630417 0.000000 9 H 4.342058 4.291013 2.644268 0.000000 10 H 2.677363 3.665172 3.665632 2.678892 0.000000 11 H 2.703145 4.316324 4.316399 2.702336 1.780871 12 C 3.530382 3.869284 3.337913 2.476454 3.572183 13 C 2.473996 3.335401 3.869700 3.530768 3.570420 14 C 3.135509 3.056130 3.915032 4.439204 4.668631 15 O 4.148993 3.322111 3.324102 4.150702 5.088602 16 C 4.438143 3.913951 3.058690 3.137614 4.669736 17 O 5.540378 4.740998 3.287622 3.380186 5.419910 18 O 3.378730 3.286111 4.742691 5.541804 5.418990 19 H 2.572167 4.129826 4.896523 4.245901 3.913623 20 H 4.245247 4.895823 4.131799 2.573820 3.914912 11 12 13 14 15 11 H 0.000000 12 C 2.607970 0.000000 13 C 2.607400 1.459729 0.000000 14 C 4.029416 2.352306 1.489434 0.000000 15 O 4.592261 2.331570 2.331780 1.384289 0.000000 16 C 4.029437 1.489192 2.352629 2.271688 1.384476 17 O 4.877949 2.426891 3.517664 3.390996 2.248350 18 O 4.878369 3.517411 2.427163 1.187617 2.248198 19 H 2.639100 2.236844 1.081867 2.193342 3.251952 20 H 2.638851 1.081791 2.237256 3.283116 3.252343 16 17 18 19 20 16 C 0.000000 17 O 1.187539 0.000000 18 O 3.390992 4.440970 0.000000 19 H 3.282894 4.412613 2.793842 0.000000 20 H 2.193656 2.794353 4.412664 2.626543 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4201982 1.1575121 0.8417009 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 720.0134158330 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.58D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= 0.000058 0.000039 0.000058 Rot= 1.000000 -0.000016 -0.000005 0.000023 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.381067254 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.23939025D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001301686 0.000019633 -0.001044797 2 6 -0.009422967 0.029689172 0.000288221 3 6 0.003753115 0.001822688 -0.000829443 4 6 -0.000156911 -0.000068143 0.004310194 5 6 -0.012967773 0.027788389 0.005007892 6 1 -0.000545345 0.000504597 0.000416700 7 1 0.000107356 -0.000984737 -0.000177075 8 1 0.000207038 -0.000962617 -0.000321782 9 1 -0.000001593 0.000765518 -0.000355082 10 1 0.000849870 0.000073108 0.000662057 11 1 -0.000264996 -0.000762149 -0.000489434 12 6 0.005409312 -0.032195106 0.003662353 13 6 0.015873370 -0.026623852 -0.010197566 14 6 0.001676453 -0.003125427 -0.001064919 15 8 -0.004047542 0.003468920 -0.001721805 16 6 0.000692878 -0.003580895 0.000217097 17 8 -0.000082551 0.001460473 -0.000168836 18 8 -0.000646061 0.001136719 0.000570681 19 1 -0.000222149 0.000420302 0.001495872 20 1 0.001090181 0.001153408 -0.000260328 ------------------------------------------------------------------- Cartesian Forces: Max 0.032195106 RMS 0.008359134 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000872( 1) 3 C 2 -0.006721( 2) 1 0.001687( 20) 4 C 3 -0.007104( 3) 2 -0.040587( 21) 1 0.000561( 38) 0 5 C 4 0.008994( 4) 3 -0.018666( 22) 2 0.076094( 39) 0 6 H 5 -0.000451( 5) 4 0.000837( 23) 3 0.000632( 40) 0 7 H 4 -0.000097( 6) 5 0.000414( 24) 6 -0.001637( 41) 0 8 H 3 -0.000098( 7) 2 0.000399( 25) 1 0.001690( 42) 0 9 H 2 -0.000453( 8) 3 0.000888( 26) 4 0.000952( 43) 0 10 H 1 -0.000204( 9) 2 -0.001305( 27) 3 -0.001684( 44) 0 11 H 1 0.000116( 10) 2 0.001002( 28) 3 -0.001471( 45) 0 12 C 2 -0.060221( 11) 3 -0.050317( 29) 4 0.121940( 46) 0 13 C 12 0.008350( 12) 2 -0.080739( 30) 3 -0.003792( 47) 0 14 C 13 -0.002658( 13) 12 -0.003103( 31) 2 -0.007938( 48) 0 15 O 14 -0.001875( 14) 13 -0.005122( 32) 12 -0.012233( 49) 0 16 C 12 -0.000231( 15) 13 -0.000117( 33) 14 -0.005969( 50) 0 17 O 16 -0.000250( 16) 12 0.001084( 34) 13 -0.002334( 51) 0 18 O 14 -0.000227( 17) 13 0.001012( 35) 12 0.002276( 52) 0 19 H 13 -0.001226( 18) 12 -0.001034( 36) 16 0.001354( 53) 0 20 H 12 -0.001229( 19) 13 -0.001065( 37) 14 -0.001448( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.121939984 RMS 0.025795093 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 = 0.000013167 at pt 36 Maximum DWI gradient std dev = 0.015699393 at pt 38 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 = 0.30703 NET REACTION COORDINATE UP TO THIS POINT = 1.84169 # 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 -0.919840 -1.784178 -1.373574 2 6 0 -0.958571 -1.636515 0.135276 3 6 0 0.443996 -1.775416 0.533973 4 6 0 1.216949 -1.379211 -0.497227 5 6 0 0.340027 -0.970391 -1.597147 6 1 0 0.747994 -0.829515 -2.590509 7 1 0 2.283448 -1.212227 -0.471351 8 1 0 0.775814 -1.985199 1.539964 9 1 0 -1.738899 -2.101781 0.724902 10 1 0 -0.770183 -2.826668 -1.662211 11 1 0 -1.797829 -1.386728 -1.878612 12 6 0 -1.258377 0.216295 0.101721 13 6 0 -0.413626 0.646728 -1.024574 14 6 0 0.710589 1.413684 -0.411204 15 8 0 0.625226 1.295901 0.965077 16 6 0 -0.593124 0.748107 1.327482 17 8 0 -0.932848 0.678858 2.463011 18 8 0 1.613445 1.980665 -0.933878 19 1 0 -0.838111 1.081052 -1.920843 20 1 0 -2.336081 0.316627 0.076394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516553 0.000000 3 C 2.344965 1.464734 0.000000 4 C 2.344749 2.280164 1.348260 0.000000 5 C 1.516410 2.265252 2.280471 1.464906 0.000000 6 H 2.274638 3.315647 3.278647 2.214479 1.083075 7 H 3.376713 3.325463 2.170586 1.079803 2.258935 8 H 3.377034 2.258942 1.079875 2.170707 3.325840 9 H 2.274935 1.083071 2.215400 3.279137 3.315703 10 H 1.092014 2.164004 2.720769 2.720480 2.163923 11 H 1.088069 2.196017 3.316236 3.316197 2.196130 12 C 2.508585 1.877209 2.655527 3.005264 2.617111 13 C 2.507461 2.618285 3.005223 2.653545 1.873742 14 C 3.716285 3.519723 3.336883 2.839729 2.688418 15 O 4.164542 3.434538 3.106716 3.105591 3.432552 16 C 3.716842 2.690972 2.841380 3.336376 3.518162 17 O 4.559178 3.283286 3.411796 4.197653 4.563455 18 O 4.559047 4.565342 4.198849 3.411252 3.281806 19 H 2.918172 3.409883 3.978608 3.507541 2.387720 20 H 2.919166 2.390767 3.509252 3.978559 3.408623 6 7 8 9 10 6 H 0.000000 7 H 2.644791 0.000000 8 H 4.289194 2.629798 0.000000 9 H 4.335348 4.289709 2.646072 0.000000 10 H 2.674924 3.653660 3.654052 2.676225 0.000000 11 H 2.701573 4.320608 4.320702 2.700566 1.782222 12 C 3.516724 3.861814 3.324612 2.448005 3.550974 13 C 2.445569 3.322045 3.862469 3.517288 3.549394 14 C 3.127733 3.061522 3.919658 4.432744 4.662434 15 O 4.144232 3.332227 3.334486 4.146205 5.083836 16 C 4.431494 3.918338 3.064327 3.130138 4.663543 17 O 5.535205 4.746710 3.296778 3.376788 5.415961 18 O 3.374988 3.295056 4.748642 5.536797 5.415035 19 H 2.571856 4.135733 4.897329 4.235777 3.916859 20 H 4.235272 4.896680 4.138156 2.574079 3.918557 11 12 13 14 15 11 H 0.000000 12 C 2.604306 0.000000 13 C 2.603908 1.472215 0.000000 14 C 4.035808 2.360859 1.492750 0.000000 15 O 4.599376 2.336427 2.336526 1.383947 0.000000 16 C 4.035823 1.492607 2.361073 2.272815 1.384122 17 O 4.885133 2.428091 3.526171 3.391455 2.247698 18 O 4.885554 3.526021 2.428298 1.187352 2.247556 19 H 2.648165 2.239463 1.082645 2.188178 3.242846 20 H 2.648240 1.082661 2.239851 3.274673 3.243159 16 17 18 19 20 16 C 0.000000 17 O 1.187281 0.000000 18 O 3.391444 4.440402 0.000000 19 H 3.274521 4.403285 2.791689 0.000000 20 H 2.188447 2.792171 4.403229 2.610980 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4226693 1.1627603 0.8437766 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 720.8624149890 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.64D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= 0.000071 0.000004 0.000054 Rot= 1.000000 -0.000016 -0.000005 0.000025 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.387129752 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.23262855D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001422327 0.000635156 -0.000896077 2 6 -0.010040404 0.031924340 0.000434564 3 6 0.003273700 0.002191066 -0.000727866 4 6 -0.000354192 0.000422680 0.004036452 5 6 -0.013746147 0.029794470 0.005407992 6 1 -0.000620180 0.000673957 0.000435420 7 1 0.000104028 -0.001136312 -0.000277098 8 1 0.000168828 -0.001131897 -0.000377177 9 1 -0.000057033 0.000941390 -0.000356745 10 1 0.000953056 0.000137586 0.000770695 11 1 -0.000285996 -0.000840560 -0.000531005 12 6 0.006510967 -0.034753223 0.003730877 13 6 0.017170981 -0.029054347 -0.010336308 14 6 0.002014538 -0.003894746 -0.001086144 15 8 -0.004716613 0.004344517 -0.001883639 16 6 0.001058260 -0.004386073 0.000163380 17 8 -0.000133434 0.001660027 -0.000331552 18 8 -0.000860285 0.001245664 0.000641442 19 1 -0.000217042 0.000243056 0.001514434 20 1 0.001199295 0.000983248 -0.000331644 ------------------------------------------------------------------- Cartesian Forces: Max 0.034753223 RMS 0.009014169 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000656( 1) 3 C 2 -0.008197( 2) 1 0.001477( 20) 4 C 3 -0.007006( 3) 2 -0.044690( 21) 1 -0.000992( 38) 0 5 C 4 0.009576( 4) 3 -0.019908( 22) 2 0.082126( 39) 0 6 H 5 -0.000454( 5) 4 0.000993( 23) 3 0.000636( 40) 0 7 H 4 -0.000135( 6) 5 0.000338( 24) 6 -0.001927( 41) 0 8 H 3 -0.000138( 7) 2 0.000324( 25) 1 0.001981( 42) 0 9 H 2 -0.000470( 8) 3 0.001045( 26) 4 0.001233( 43) 0 10 H 1 -0.000290( 9) 2 -0.001485( 27) 3 -0.001897( 44) 0 11 H 1 0.000119( 10) 2 0.001094( 28) 3 -0.001617( 45) 0 12 C 2 -0.066242( 11) 3 -0.055969( 29) 4 0.133355( 46) 0 13 C 12 0.008260( 12) 2 -0.088575( 30) 3 -0.004999( 47) 0 14 C 13 -0.003049( 13) 12 -0.003750( 31) 2 -0.009848( 48) 0 15 O 14 -0.002094( 14) 13 -0.005550( 32) 12 -0.014928( 49) 0 16 C 12 -0.000425( 15) 13 -0.000442( 33) 14 -0.007325( 50) 0 17 O 16 -0.000406( 16) 12 0.001064( 34) 13 -0.002693( 51) 0 18 O 14 -0.000372( 17) 13 0.001000( 35) 12 0.002623( 52) 0 19 H 13 -0.001285( 18) 12 -0.001104( 36) 16 0.001088( 53) 0 20 H 12 -0.001316( 19) 13 -0.001103( 37) 14 -0.001132( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.133354542 RMS 0.028242294 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 = 0.000016122 at pt 71 Maximum DWI gradient std dev = 0.012260153 at pt 38 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 = 0.30703 NET REACTION COORDINATE UP TO THIS POINT = 2.14872 # 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 -0.920774 -1.783520 -1.374068 2 6 0 -0.965208 -1.615353 0.135573 3 6 0 0.446004 -1.773857 0.533436 4 6 0 1.216583 -1.378820 -0.494636 5 6 0 0.330945 -0.950669 -1.593571 6 1 0 0.743088 -0.823578 -2.587514 7 1 0 2.284727 -1.221391 -0.473851 8 1 0 0.777099 -1.994592 1.537395 9 1 0 -1.740026 -2.094064 0.722483 10 1 0 -0.762410 -2.825814 -1.656002 11 1 0 -1.800327 -1.393293 -1.882953 12 6 0 -1.253647 0.193222 0.104169 13 6 0 -0.402122 0.627297 -1.031085 14 6 0 0.711982 1.410927 -0.411908 15 8 0 0.622796 1.298226 0.964140 16 6 0 -0.592327 0.745028 1.327560 17 8 0 -0.932931 0.679702 2.462803 18 8 0 1.612972 1.981285 -0.933557 19 1 0 -0.840363 1.082719 -1.911151 20 1 0 -2.328853 0.323211 0.073589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519629 0.000000 3 C 2.346646 1.474766 0.000000 4 C 2.346375 2.283270 1.344165 0.000000 5 C 1.519415 2.260920 2.283645 1.474898 0.000000 6 H 2.272086 3.310647 3.275915 2.216445 1.083483 7 H 3.376628 3.329967 2.168121 1.079883 2.268111 8 H 3.376972 2.268162 1.079945 2.168288 3.330432 9 H 2.272254 1.083499 2.217431 3.276353 3.310647 10 H 1.091303 2.171655 2.713027 2.712743 2.171518 11 H 1.088511 2.195719 3.321110 3.321051 2.195901 12 C 2.490683 1.831701 2.634859 2.988632 2.588772 13 C 2.489714 2.589910 2.988743 2.632962 1.828594 14 C 3.714315 3.503009 3.332757 2.836222 2.668080 15 O 4.164971 3.420120 3.107162 3.105992 3.418273 16 C 3.714866 2.670444 2.837877 3.332160 3.501546 17 O 4.559517 3.268688 3.412311 4.195757 4.550787 18 O 4.559351 4.552566 4.197020 3.411756 3.267348 19 H 2.917233 3.388843 3.973760 3.506667 2.368013 20 H 2.918341 2.370950 3.508416 3.973652 3.387731 6 7 8 9 10 6 H 0.000000 7 H 2.646220 0.000000 8 H 4.288042 2.629808 0.000000 9 H 4.328518 4.288521 2.647621 0.000000 10 H 2.672674 3.640975 3.641263 2.673646 0.000000 11 H 2.699989 4.324672 4.324750 2.698706 1.783507 12 C 3.502283 3.854261 3.311283 2.418792 3.529036 13 C 2.416405 3.308673 3.855120 3.502969 3.527649 14 C 3.118852 3.066995 3.924484 4.425398 4.655274 15 O 4.138933 3.343397 3.345905 4.141130 5.078548 16 C 4.423987 3.922923 3.069996 3.121502 4.656338 17 O 5.529429 4.753042 3.306423 3.372521 5.411310 18 O 3.370390 3.304500 4.755195 5.531142 5.410413 19 H 2.568803 4.140162 4.896784 4.223431 3.917628 20 H 4.222963 4.895979 4.142689 2.571186 3.919386 11 12 13 14 15 11 H 0.000000 12 C 2.600874 0.000000 13 C 2.600662 1.484020 0.000000 14 C 4.042192 2.369143 1.496223 0.000000 15 O 4.606706 2.341286 2.341266 1.383533 0.000000 16 C 4.042162 1.496168 2.369228 2.273850 1.383700 17 O 4.892370 2.429542 3.534368 3.391813 2.246964 18 O 4.892825 3.534338 2.429691 1.187101 2.246836 19 H 2.655741 2.241321 1.083504 2.182940 3.233354 20 H 2.655896 1.083467 2.241666 3.265810 3.233569 16 17 18 19 20 16 C 0.000000 17 O 1.187037 0.000000 18 O 3.391803 4.439707 0.000000 19 H 3.265701 4.393457 2.789617 0.000000 20 H 2.183092 2.789987 4.393352 2.594542 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4253635 1.1681866 0.8458728 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 721.7864083290 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.68D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= 0.000080 -0.000029 0.000050 Rot= 1.000000 -0.000018 -0.000007 0.000027 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.393499591 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.22740621D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001506137 0.001410992 -0.000648319 2 6 -0.010131638 0.032470866 0.000596290 3 6 0.002499503 0.002546299 -0.000635075 4 6 -0.000636529 0.000999592 0.003503168 5 6 -0.013762127 0.030315803 0.005514886 6 1 -0.000670931 0.000836297 0.000437097 7 1 0.000079741 -0.001248139 -0.000381497 8 1 0.000106283 -0.001262014 -0.000433448 9 1 -0.000120335 0.001096599 -0.000330945 10 1 0.001023235 0.000216483 0.000860607 11 1 -0.000296701 -0.000882104 -0.000552111 12 6 0.007487363 -0.035575847 0.003646339 13 6 0.017664633 -0.030092436 -0.009862597 14 6 0.002330256 -0.004660771 -0.001068264 15 8 -0.005305688 0.005188433 -0.001998012 16 6 0.001444863 -0.005169673 0.000090666 17 8 -0.000200434 0.001809171 -0.000525027 18 8 -0.001094045 0.001307497 0.000683462 19 1 -0.000170492 -0.000017341 0.001502346 20 1 0.001259179 0.000710291 -0.000399567 ------------------------------------------------------------------- Cartesian Forces: Max 0.035575847 RMS 0.009232573 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000340( 1) 3 C 2 -0.009498( 2) 1 0.001157( 20) 4 C 3 -0.006478( 3) 2 -0.046686( 21) 1 -0.002811( 38) 0 5 C 4 0.009659( 4) 3 -0.020000( 22) 2 0.084142( 39) 0 6 H 5 -0.000436( 5) 4 0.001113( 23) 3 0.000594( 40) 0 7 H 4 -0.000186( 6) 5 0.000224( 24) 6 -0.002153( 41) 0 8 H 3 -0.000191( 7) 2 0.000211( 25) 1 0.002205( 42) 0 9 H 2 -0.000460( 8) 3 0.001160( 26) 4 0.001502( 43) 0 10 H 1 -0.000387( 9) 2 -0.001616( 27) 3 -0.002048( 44) 0 11 H 1 0.000120( 10) 2 0.001142( 28) 3 -0.001694( 45) 0 12 C 2 -0.069325( 11) 3 -0.059335( 29) 4 0.138672( 46) 0 13 C 12 0.007628( 12) 2 -0.092483( 30) 3 -0.006182( 47) 0 14 C 13 -0.003421( 13) 12 -0.004291( 31) 2 -0.011624( 48) 0 15 O 14 -0.002266( 14) 13 -0.005826( 32) 12 -0.017462( 49) 0 16 C 12 -0.000666( 15) 13 -0.000720( 33) 14 -0.008630( 50) 0 17 O 16 -0.000583( 16) 12 0.000946( 34) 13 -0.002989( 51) 0 18 O 14 -0.000542( 17) 13 0.000894( 35) 12 0.002915( 52) 0 19 H 13 -0.001348( 18) 12 -0.001111( 36) 16 0.000672( 53) 0 20 H 12 -0.001340( 19) 13 -0.001081( 37) 14 -0.000669( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.138672048 RMS 0.029419711 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 = 0.000018016 at pt 71 Maximum DWI gradient std dev = 0.010021263 at pt 29 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 = 0.30703 NET REACTION COORDINATE UP TO THIS POINT = 2.45574 # 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 -0.921744 -1.782322 -1.374372 2 6 0 -0.971744 -1.594413 0.135980 3 6 0 0.447416 -1.772087 0.532960 4 6 0 1.216014 -1.378036 -0.492482 5 6 0 0.322103 -0.931108 -1.590037 6 1 0 0.737850 -0.816508 -2.584392 7 1 0 2.285859 -1.231217 -0.477116 8 1 0 0.777877 -2.004813 1.534508 9 1 0 -1.741484 -2.085220 0.720250 10 1 0 -0.754240 -2.824375 -1.649230 11 1 0 -1.802924 -1.399993 -1.887394 12 6 0 -1.248424 0.170195 0.106510 13 6 0 -0.390583 0.607679 -1.037128 14 6 0 0.713572 1.407696 -0.412588 15 8 0 0.620109 1.300943 0.963162 16 6 0 -0.591280 0.741471 1.327592 17 8 0 -0.933047 0.680602 2.462499 18 8 0 1.612387 1.981920 -0.933224 19 1 0 -0.842006 1.082058 -1.901327 20 1 0 -2.320541 0.327477 0.070313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522818 0.000000 3 C 2.347897 1.484310 0.000000 4 C 2.347591 2.286497 1.340728 0.000000 5 C 1.522574 2.256801 2.286934 1.484402 0.000000 6 H 2.269624 3.305794 3.273434 2.218117 1.083845 7 H 3.376018 3.334633 2.166257 1.079982 2.277059 8 H 3.376359 2.277166 1.080030 2.166449 3.335169 9 H 2.269617 1.083864 2.219102 3.273778 3.305721 10 H 1.090632 2.178782 2.704301 2.704046 2.178642 11 H 1.088965 2.196064 3.325747 3.325695 2.196364 12 C 2.472257 1.786410 2.613463 2.971408 2.560799 13 C 2.471431 2.561862 2.971650 2.611677 1.783674 14 C 3.711536 3.486241 3.328050 2.831808 2.647572 15 O 4.165081 3.406070 3.107798 3.106595 3.404363 16 C 3.712055 2.649726 2.833426 3.327355 3.484874 17 O 4.559354 3.254210 3.412401 4.193849 4.538289 18 O 4.559161 4.539944 4.195167 3.411843 3.252994 19 H 2.913539 3.366147 3.966674 3.503192 2.346250 20 H 2.914619 2.348877 3.504824 3.966451 3.365170 6 7 8 9 10 6 H 0.000000 7 H 2.647439 0.000000 8 H 4.287075 2.630416 0.000000 9 H 4.321734 4.287481 2.648898 0.000000 10 H 2.670653 3.626873 3.627017 2.671224 0.000000 11 H 2.698479 4.328454 4.328481 2.696871 1.784747 12 C 3.487093 3.846521 3.297838 2.388866 3.506321 13 C 2.386566 3.295222 3.847561 3.487838 3.505126 14 C 3.108764 3.072477 3.929445 4.417135 4.646954 15 O 4.133111 3.355735 3.358474 4.135484 5.072640 16 C 4.415598 3.927645 3.075627 3.111594 4.647934 17 O 5.523075 4.760015 3.316607 3.367310 5.405845 18 O 3.364874 3.314491 4.762368 5.524858 5.405004 19 H 2.562631 4.142844 4.894666 4.208726 3.915542 20 H 4.208315 4.893682 4.145315 2.564923 3.917180 11 12 13 14 15 11 H 0.000000 12 C 2.597809 0.000000 13 C 2.597770 1.495055 0.000000 14 C 4.048570 2.377035 1.499745 0.000000 15 O 4.614305 2.346030 2.345905 1.383047 0.000000 16 C 4.048467 1.499746 2.376990 2.274801 1.383214 17 O 4.899707 2.431186 3.542171 3.392071 2.246136 18 O 4.900217 3.542264 2.431301 1.186872 2.246025 19 H 2.661604 2.242337 1.084278 2.177661 3.223506 20 H 2.661710 1.084197 2.242694 3.256671 3.223699 16 17 18 19 20 16 C 0.000000 17 O 1.186812 0.000000 18 O 3.392072 4.438874 0.000000 19 H 3.256499 4.383199 2.787656 0.000000 20 H 2.177725 2.787900 4.383171 2.577367 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4283221 1.1738296 0.8479972 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 722.7979531924 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.71D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= 0.000088 -0.000067 0.000043 Rot= 1.000000 -0.000021 -0.000009 0.000027 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.399868526 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.22348339D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001553492 0.002224224 -0.000359820 2 6 -0.009686470 0.031241755 0.000764446 3 6 0.001547265 0.002862320 -0.000569446 4 6 -0.000978514 0.001598637 0.002798837 5 6 -0.012999105 0.029256581 0.005311166 6 1 -0.000685924 0.000968350 0.000413889 7 1 0.000030066 -0.001310086 -0.000477792 8 1 0.000024371 -0.001336988 -0.000492186 9 1 -0.000187987 0.001202606 -0.000276822 10 1 0.001049715 0.000306553 0.000919350 11 1 -0.000289243 -0.000885104 -0.000548696 12 6 0.008238770 -0.034578845 0.003436104 13 6 0.017349630 -0.029623670 -0.008745477 14 6 0.002595525 -0.005346884 -0.001023603 15 8 -0.005792712 0.005955103 -0.002067162 16 6 0.001809019 -0.005849675 0.000016705 17 8 -0.000279535 0.001890138 -0.000726208 18 8 -0.001323075 0.001313349 0.000689744 19 1 -0.000121152 -0.000287848 0.001393407 20 1 0.001252849 0.000399483 -0.000456435 ------------------------------------------------------------------- Cartesian Forces: Max 0.034578845 RMS 0.008993851 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000011( 1) 3 C 2 -0.010445( 2) 1 0.000865( 20) 4 C 3 -0.005602( 3) 2 -0.046254( 21) 1 -0.004702( 38) 0 5 C 4 0.009225( 4) 3 -0.018888( 22) 2 0.081798( 39) 0 6 H 5 -0.000390( 5) 4 0.001178( 23) 3 0.000523( 40) 0 7 H 4 -0.000251( 6) 5 0.000085( 24) 6 -0.002289( 41) 0 8 H 3 -0.000261( 7) 2 0.000073( 25) 1 0.002337( 42) 0 9 H 2 -0.000413( 8) 3 0.001217( 26) 4 0.001715( 43) 0 10 H 1 -0.000488( 9) 2 -0.001677( 27) 3 -0.002115( 44) 0 11 H 1 0.000111( 10) 2 0.001143( 28) 3 -0.001693( 45) 0 12 C 2 -0.069023( 11) 3 -0.059882( 29) 4 0.137136( 46) 0 13 C 12 0.006544( 12) 2 -0.091907( 30) 3 -0.007255( 47) 0 14 C 13 -0.003756( 13) 12 -0.004651( 31) 2 -0.013184( 48) 0 15 O 14 -0.002391( 14) 13 -0.005960( 32) 12 -0.019710( 49) 0 16 C 12 -0.000922( 15) 13 -0.000880( 33) 14 -0.009794( 50) 0 17 O 16 -0.000759( 16) 12 0.000737( 34) 13 -0.003188( 51) 0 18 O 14 -0.000718( 17) 13 0.000697( 35) 12 0.003117( 52) 0 19 H 13 -0.001323( 18) 12 -0.001066( 36) 16 0.000197( 53) 0 20 H 12 -0.001294( 19) 13 -0.001021( 37) 14 -0.000166( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.137135724 RMS 0.029163534 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= -0.0019973481 Current lowest Hessian eigenvalue = 0.0002458777 Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000019370 at pt 47 Maximum DWI gradient std dev = 0.008344723 at pt 29 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 = 0.30702 NET REACTION COORDINATE UP TO THIS POINT = 2.76276 # 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 -0.922773 -1.780513 -1.374483 2 6 0 -0.978160 -1.573834 0.136521 3 6 0 0.448199 -1.770037 0.532494 4 6 0 1.215169 -1.376810 -0.490755 5 6 0 0.313577 -0.911794 -1.586584 6 1 0 0.732324 -0.808237 -2.581209 7 1 0 2.286748 -1.241783 -0.481234 8 1 0 0.778059 -2.015932 1.531193 9 1 0 -1.743350 -2.075235 0.718302 10 1 0 -0.745634 -2.822256 -1.641844 11 1 0 -1.805615 -1.406831 -1.891972 12 6 0 -1.242600 0.147265 0.108786 13 6 0 -0.378963 0.587906 -1.042595 14 6 0 0.715402 1.403884 -0.413259 15 8 0 0.617072 1.304164 0.962117 16 6 0 -0.589943 0.737327 1.327582 17 8 0 -0.933211 0.681567 2.462085 18 8 0 1.611665 1.982576 -0.932881 19 1 0 -0.843080 1.079016 -1.891486 20 1 0 -2.311256 0.329478 0.066490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526079 0.000000 3 C 2.348667 1.493248 0.000000 4 C 2.348350 2.289756 1.337875 0.000000 5 C 1.525851 2.252992 2.290240 1.493302 0.000000 6 H 2.267346 3.301205 3.271229 2.219553 1.084137 7 H 3.374782 3.339387 2.164939 1.080095 2.285629 8 H 3.375086 2.285797 1.080125 2.165136 3.339970 9 H 2.267147 1.084153 2.220485 3.271460 3.301067 10 H 1.089995 2.185225 2.694466 2.694266 2.185142 11 H 1.089423 2.197124 3.330110 3.330082 2.197566 12 C 2.453304 1.741516 2.591211 2.953452 2.533293 13 C 2.452608 2.534259 2.953811 2.589574 1.739148 14 C 3.707823 3.469469 3.322593 2.826310 2.626884 15 O 4.164859 3.392528 3.108667 3.107439 3.390937 16 C 3.708295 2.628841 2.827858 3.321800 3.468186 17 O 4.558640 3.239923 3.412034 4.191863 4.526036 18 O 4.558424 4.527567 4.193219 3.411475 3.238787 19 H 2.906982 3.341956 3.957295 3.497072 2.322529 20 H 2.907980 2.324789 3.498530 3.956970 3.341131 6 7 8 9 10 6 H 0.000000 7 H 2.648413 0.000000 8 H 4.286312 2.631599 0.000000 9 H 4.315208 4.286633 2.649870 0.000000 10 H 2.668902 3.611129 3.611089 2.669039 0.000000 11 H 2.697128 4.331842 4.331793 2.695213 1.785931 12 C 3.471223 3.838473 3.284163 2.358340 3.482777 13 C 2.356165 3.281601 3.839668 3.471978 3.481774 14 C 3.097382 3.077873 3.934458 4.407966 4.637273 15 O 4.126825 3.369410 3.372359 4.129332 5.066056 16 C 4.406338 3.932435 3.081123 3.100335 4.638142 17 O 5.516189 4.767656 3.327387 3.361111 5.399462 18 O 3.358402 3.325089 4.770181 5.518004 5.398694 19 H 2.553300 4.143759 4.890963 4.191751 3.910465 20 H 4.191431 4.889837 4.146103 2.555391 3.911905 11 12 13 14 15 11 H 0.000000 12 C 2.595232 0.000000 13 C 2.595333 1.505228 0.000000 14 C 4.054903 2.384407 1.503170 0.000000 15 O 4.622200 2.350526 2.350315 1.382487 0.000000 16 C 4.054726 1.503197 2.384235 2.275687 1.382662 17 O 4.907169 2.432944 3.549470 3.392236 2.245197 18 O 4.907722 3.549686 2.433052 1.186667 2.245100 19 H 2.665691 2.242513 1.084993 2.172455 3.213376 20 H 2.665711 1.084904 2.242902 3.247333 3.213607 16 17 18 19 20 16 C 0.000000 17 O 1.186608 0.000000 18 O 3.392258 4.437884 0.000000 19 H 3.247034 4.372604 2.785878 0.000000 20 H 2.172467 2.786009 4.372733 2.559496 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4315893 1.1797238 0.8501518 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 723.9081921550 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.72D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= 0.000092 -0.000105 0.000033 Rot= 1.000000 -0.000023 -0.000010 0.000028 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.405915757 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.22057400D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001562360 0.002942228 -0.000086925 2 6 -0.008730017 0.028208353 0.000920504 3 6 0.000549452 0.003090676 -0.000536544 4 6 -0.001330089 0.002133512 0.002014644 5 6 -0.011475463 0.026533321 0.004758064 6 1 -0.000653980 0.001043923 0.000356101 7 1 -0.000044024 -0.001311940 -0.000552662 8 1 -0.000067370 -0.001341974 -0.000548368 9 1 -0.000252763 0.001232056 -0.000198844 10 1 0.001022415 0.000389004 0.000931226 11 1 -0.000262438 -0.000844253 -0.000519657 12 6 0.008612642 -0.031691684 0.003131405 13 6 0.016186771 -0.027494163 -0.007073167 14 6 0.002783348 -0.005851409 -0.000949753 15 8 -0.006148705 0.006591965 -0.002087879 16 6 0.002113300 -0.006327778 -0.000040378 17 8 -0.000365890 0.001881701 -0.000910344 18 8 -0.001519151 0.001251532 0.000651596 19 1 -0.000063448 -0.000535808 0.001226189 20 1 0.001207769 0.000100735 -0.000485207 ------------------------------------------------------------------- Cartesian Forces: Max 0.031691684 RMS 0.008281396 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000325( 1) 3 C 2 -0.010844( 2) 1 0.000685( 20) 4 C 3 -0.004450( 3) 2 -0.043150( 21) 1 -0.006435( 38) 0 5 C 4 0.008295( 4) 3 -0.016553( 22) 2 0.074763( 39) 0 6 H 5 -0.000309( 5) 4 0.001168( 23) 3 0.000447( 40) 0 7 H 4 -0.000328( 6) 5 -0.000059( 24) 6 -0.002313( 41) 0 8 H 3 -0.000342( 7) 2 -0.000071( 25) 1 0.002354( 42) 0 9 H 2 -0.000330( 8) 3 0.001198( 26) 4 0.001824( 43) 0 10 H 1 -0.000572( 9) 2 -0.001647( 27) 3 -0.002075( 44) 0 11 H 1 0.000094( 10) 2 0.001094( 28) 3 -0.001604( 45) 0 12 C 2 -0.064895( 11) 3 -0.057102( 29) 4 0.127916( 46) 0 13 C 12 0.005110( 12) 2 -0.086254( 30) 3 -0.008175( 47) 0 14 C 13 -0.004014( 13) 12 -0.004773( 31) 2 -0.014523( 48) 0 15 O 14 -0.002460( 14) 13 -0.005952( 32) 12 -0.021523( 49) 0 16 C 12 -0.001151( 15) 13 -0.000878( 33) 14 -0.010681( 50) 0 17 O 16 -0.000910( 16) 12 0.000441( 34) 13 -0.003252( 51) 0 18 O 14 -0.000879( 17) 13 0.000414( 35) 12 0.003186( 52) 0 19 H 13 -0.001241( 18) 12 -0.000967( 36) 16 -0.000271( 53) 0 20 H 12 -0.001212( 19) 13 -0.000915( 37) 14 0.000298( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.127915676 RMS 0.027307495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000020363 at pt 47 Maximum DWI gradient std dev = 0.008157479 at pt 39 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 = 0.30701 NET REACTION COORDINATE UP TO THIS POINT = 3.06977 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Maximum number of steps reached. 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 -0.910647 -1.785732 -1.367011 2 6 0 -0.906177 -1.805557 0.134482 3 6 0 0.416304 -1.785602 0.544510 4 6 0 1.220609 -1.374619 -0.528406 5 6 0 0.415072 -1.130507 -1.627886 6 1 0 0.780316 -0.869734 -2.610130 7 1 0 2.276612 -1.157875 -0.470082 8 1 0 0.756057 -1.934810 1.558320 9 1 0 -1.730676 -2.153069 0.739251 10 1 0 -0.835164 -2.825662 -1.708854 11 1 0 -1.775895 -1.333352 -1.842475 12 6 0 -1.293603 0.398164 0.081119 13 6 0 -0.505524 0.801241 -0.970149 14 6 0 0.703290 1.430775 -0.402805 15 8 0 0.640771 1.285675 0.973073 16 6 0 -0.593719 0.767641 1.327418 17 8 0 -0.932293 0.672472 2.462529 18 8 0 1.615424 1.974811 -0.935925 19 1 0 -0.808201 1.019856 -1.980435 20 1 0 -2.357097 0.228293 0.085762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501631 0.000000 3 C 2.326954 1.384730 0.000000 4 C 2.326913 2.268996 1.402484 0.000000 5 C 1.501635 2.303765 2.269021 1.384679 0.000000 6 H 2.289924 3.354537 3.305007 2.186856 1.079911 7 H 3.370061 3.303806 2.210019 1.079594 2.192394 8 H 3.370117 2.192497 1.079586 2.209988 3.303798 9 H 2.289918 1.079958 2.186888 3.304999 3.354579 10 H 1.097274 2.107972 2.779487 2.779422 2.107889 11 H 1.085986 2.210825 3.272302 3.272234 2.210776 12 C 2.648233 2.238154 2.812001 3.136166 2.859564 13 C 2.648406 2.859393 3.136194 2.812301 2.238697 14 C 3.725641 3.654163 3.365241 2.855455 2.853779 15 O 4.161302 3.556965 3.109147 3.109311 3.557228 16 C 3.725602 2.853432 2.855196 3.365285 3.654374 17 O 4.550672 3.400164 3.397004 4.215597 4.668792 18 O 4.550666 4.668558 4.215482 3.397151 3.400391 19 H 2.873693 3.530642 3.968042 3.458030 2.498950 20 H 2.873859 2.498817 3.458030 3.968187 3.530984 6 7 8 9 10 6 H 0.000000 7 H 2.627114 0.000000 8 H 4.302435 2.651439 0.000000 9 H 4.378399 4.302471 2.627233 0.000000 10 H 2.692161 3.741553 3.741661 2.692126 0.000000 11 H 2.708957 4.282180 4.282282 2.709112 1.769129 12 C 3.626503 3.933385 3.438895 2.670760 3.715807 13 C 2.671157 3.439256 3.933283 3.626430 3.716016 14 C 3.189131 3.030012 3.895633 4.480225 4.710611 15 O 4.183851 3.275609 3.275261 4.183706 5.125838 16 C 4.480319 3.895821 3.029596 3.188912 4.710528 17 O 5.571651 4.716720 3.235126 3.404524 5.444889 18 O 3.404674 3.235414 4.716451 5.571535 5.444938 19 H 2.547638 4.066910 4.868238 4.279615 3.855191 20 H 4.279820 4.868438 4.066838 2.547613 3.855330 11 12 13 14 15 11 H 0.000000 12 C 2.632673 0.000000 13 C 2.632733 1.374301 0.000000 14 C 3.982387 2.299576 1.476287 0.000000 15 O 4.541684 2.307610 2.307549 1.384921 0.000000 16 C 3.982454 1.476352 2.299505 2.261781 1.384877 17 O 4.823698 2.424233 3.461502 3.385307 2.251450 18 O 4.823570 3.461595 2.424223 1.188352 2.251474 19 H 2.548147 2.207288 1.077072 2.223145 3.300514 20 H 2.548457 1.076985 2.207157 3.324249 3.300393 16 17 18 19 20 16 C 0.000000 17 O 1.188346 0.000000 18 O 3.385306 4.442572 0.000000 19 H 3.324381 4.458251 2.806582 0.000000 20 H 2.223086 2.806490 4.458150 2.700892 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4034954 1.1196836 0.8257061 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 714.4295098461 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.23D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= -0.000526 -0.000675 -0.000662 Rot= 1.000000 0.000207 0.000096 -0.000259 Ang= 0.04 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.363720520 A.U. after 15 cycles NFock= 15 Conv=0.88D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.22779633D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000516916 -0.000430326 0.000122752 2 6 0.000501502 -0.003263321 -0.000426965 3 6 -0.000415278 -0.000186365 0.000546889 4 6 0.000442925 0.000220057 -0.000522474 5 6 0.000873274 -0.003042843 -0.000856443 6 1 -0.000006667 -0.000106473 -0.000001627 7 1 -0.000018595 0.000106578 0.000040926 8 1 0.000044948 0.000114247 0.000027015 9 1 0.000009754 -0.000036158 -0.000046101 10 1 -0.000194440 0.000068608 -0.000146375 11 1 0.000101946 0.000049118 0.000099583 12 6 -0.001546570 0.003212668 0.000166118 13 6 -0.001546791 0.002988870 0.000065227 14 6 -0.000070665 0.000536750 0.000518524 15 8 0.000344489 -0.000265320 0.000127379 16 6 0.000262842 0.000689160 0.000273761 17 8 0.000074660 -0.000314810 -0.000150375 18 8 0.000146279 -0.000198425 -0.000115122 19 1 0.000203835 -0.000069942 0.000213456 20 1 0.000275636 -0.000072073 0.000063852 ------------------------------------------------------------------- Cartesian Forces: Max 0.003263321 RMS 0.000906420 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000076( 1) 3 C 2 0.000656( 2) 1 -0.001302( 20) 4 C 3 0.000938( 3) 2 0.002532( 21) 1 0.001159( 38) 0 5 C 4 -0.000428( 4) 3 0.001032( 22) 2 -0.008530( 39) 0 6 H 5 -0.000025( 5) 4 -0.000002( 23) 3 -0.000018( 40) 0 7 H 4 0.000005( 6) 5 -0.000004( 24) 6 0.000193( 41) 0 8 H 3 0.000023( 7) 2 0.000094( 25) 1 -0.000191( 42) 0 9 H 2 -0.000021( 8) 3 0.000040( 26) 4 -0.000088( 43) 0 10 H 1 -0.000036( 9) 2 0.000342( 27) 3 0.000371( 44) 0 11 H 1 -0.000105( 10) 2 -0.000121( 28) 3 0.000166( 45) 0 12 C 2 0.006700( 11) 3 0.003897( 29) 4 -0.014562( 46) 0 13 C 12 -0.000271( 12) 2 0.009052( 30) 3 0.000009( 47) 0 14 C 13 0.000578( 13) 12 -0.000227( 31) 2 0.000744( 48) 0 15 O 14 0.000137( 14) 13 0.000470( 32) 12 0.000980( 49) 0 16 C 12 0.000361( 15) 13 -0.000649( 33) 14 0.000250( 50) 0 17 O 16 -0.000141( 16) 12 -0.000245( 34) 13 0.000527( 51) 0 18 O 14 0.000072( 17) 13 -0.000177( 35) 12 -0.000427( 52) 0 19 H 13 -0.000274( 18) 12 0.000255( 36) 16 -0.000054( 53) 0 20 H 12 -0.000264( 19) 13 0.000185( 37) 14 0.000137( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014561544 RMS 0.002863823 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 = 0.000007801 at pt 1 Maximum DWI gradient std dev = 0.325697708 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910412 -1.786188 -1.367113 2 6 0 -0.906489 -1.805753 0.134066 3 6 0 0.416320 -1.785462 0.544656 4 6 0 1.220693 -1.374397 -0.528321 5 6 0 0.414600 -1.130540 -1.628027 6 1 0 0.779536 -0.869999 -2.610372 7 1 0 2.276507 -1.156897 -0.469544 8 1 0 0.756589 -1.933740 1.558450 9 1 0 -1.731390 -2.152561 0.738574 10 1 0 -0.835692 -2.825789 -1.709789 11 1 0 -1.775595 -1.333540 -1.842290 12 6 0 -1.293949 0.398187 0.081451 13 6 0 -0.505344 0.801056 -0.970493 14 6 0 0.703329 1.430956 -0.402561 15 8 0 0.640857 1.285626 0.973065 16 6 0 -0.593518 0.767942 1.327562 17 8 0 -0.932176 0.672309 2.462553 18 8 0 1.615527 1.974790 -0.935917 19 1 0 -0.807335 1.021081 -1.980209 20 1 0 -2.357079 0.228726 0.086723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501312 0.000000 3 C 2.327033 1.385215 0.000000 4 C 2.326962 2.269301 1.402594 0.000000 5 C 1.501202 2.303511 2.269246 1.385137 0.000000 6 H 2.289327 3.354140 3.305178 2.187229 1.079843 7 H 3.370177 3.304062 2.209975 1.079586 2.193051 8 H 3.370398 2.193417 1.079605 2.209722 3.303895 9 H 2.289575 1.079892 2.187470 3.305352 3.354191 10 H 1.097169 2.108385 2.780708 2.780490 2.108030 11 H 1.085921 2.210048 3.272039 3.271991 2.209994 12 C 2.648950 2.238358 2.812100 3.136447 2.859801 13 C 2.648627 2.859444 3.136115 2.811995 2.238239 14 C 3.726196 3.654554 3.365254 2.855430 2.854188 15 O 4.161600 3.557362 3.108944 3.109033 3.557348 16 C 3.726295 2.854170 2.855273 3.365305 3.654591 17 O 4.550938 3.400486 3.396677 4.215350 4.668717 18 O 4.550961 4.668825 4.215410 3.396922 3.400633 19 H 2.875287 3.531428 3.968496 3.458206 2.499326 20 H 2.875129 2.499112 3.458092 3.968467 3.531314 6 7 8 9 10 6 H 0.000000 7 H 2.627999 0.000000 8 H 4.302458 2.650735 0.000000 9 H 4.377802 4.302806 2.628711 0.000000 10 H 2.691677 3.742886 3.743327 2.692581 0.000000 11 H 2.708046 4.281958 4.282199 2.708063 1.768554 12 C 3.626782 3.933198 3.438622 2.670109 3.716526 13 C 2.670683 3.438493 3.932828 3.626010 3.716140 14 C 3.189770 3.029251 3.894815 4.480138 4.711402 15 O 4.184134 3.274507 3.274200 4.183739 5.126562 16 C 4.480564 3.895079 3.029057 3.189199 4.711587 17 O 5.571647 4.715808 3.234320 3.404517 5.445589 18 O 3.405217 3.234480 4.715533 5.571426 5.445448 19 H 2.547832 4.066421 4.868155 4.279913 3.856468 20 H 4.280172 4.868214 4.066592 2.546943 3.856441 11 12 13 14 15 11 H 0.000000 12 C 2.632801 0.000000 13 C 2.632502 1.375058 0.000000 14 C 3.982502 2.300000 1.476554 0.000000 15 O 4.541530 2.307813 2.307813 1.384692 0.000000 16 C 3.982649 1.476521 2.299984 2.261576 1.384684 17 O 4.823532 2.423979 3.461873 3.385159 2.251481 18 O 4.823511 3.462046 2.424240 1.188414 2.251475 19 H 2.549665 2.207993 1.076632 2.222403 3.299859 20 H 2.549488 1.076564 2.207757 3.324283 3.300040 16 17 18 19 20 16 C 0.000000 17 O 1.188293 0.000000 18 O 3.385218 4.442617 0.000000 19 H 3.324326 4.458180 2.805416 0.000000 20 H 2.222742 2.805652 4.458265 2.702174 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4034846 1.1195821 0.8256440 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 714.4078051934 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.23D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= -0.000002 0.000036 0.000003 Rot= 1.000000 -0.000012 -0.000007 0.000009 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.363722523 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.22667321D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257352 -0.000350016 0.000039541 2 6 0.000838284 -0.003162450 -0.000138628 3 6 -0.000541500 -0.000120620 0.000283497 4 6 0.000100483 0.000204144 -0.000572181 5 6 0.001232476 -0.002934208 -0.000638198 6 1 0.000033422 -0.000096558 -0.000038777 7 1 -0.000013946 0.000095250 -0.000001171 8 1 -0.000034338 0.000086098 0.000029719 9 1 0.000010172 -0.000099188 -0.000011191 10 1 -0.000124524 -0.000001962 -0.000102485 11 1 0.000046348 0.000078897 0.000063625 12 6 -0.000816416 0.003357687 -0.000247834 13 6 -0.001618256 0.002860748 0.000862028 14 6 -0.000101206 0.000408463 0.000250880 15 8 0.000426387 -0.000174720 0.000237537 16 6 0.000064716 0.000489751 0.000062222 17 8 0.000110421 -0.000256713 -0.000002926 18 8 0.000091103 -0.000197992 -0.000022897 19 1 0.000051467 -0.000076990 -0.000077447 20 1 -0.000012446 -0.000109623 0.000024687 ------------------------------------------------------------------- Cartesian Forces: Max 0.003357687 RMS 0.000882738 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.000001( 1) 3 C 2 0.000468( 2) 1 -0.000657( 20) 4 C 3 0.000931( 3) 2 0.003417( 21) 1 0.001107( 38) 0 5 C 4 -0.000782( 4) 3 0.001675( 22) 2 -0.008176( 39) 0 6 H 5 0.000025( 5) 4 -0.000052( 23) 3 0.000026( 40) 0 7 H 4 0.000005( 6) 5 -0.000075( 24) 6 0.000148( 41) 0 8 H 3 0.000005( 7) 2 -0.000067( 25) 1 -0.000153( 42) 0 9 H 2 0.000019( 8) 3 -0.000042( 26) 4 -0.000163( 43) 0 10 H 1 0.000023( 9) 2 0.000208( 27) 3 0.000245( 44) 0 11 H 1 -0.000033( 10) 2 -0.000112( 28) 3 0.000168( 45) 0 12 C 2 0.006489( 11) 3 0.003887( 29) 4 -0.013981( 46) 0 13 C 12 -0.000790( 12) 2 0.008806( 30) 3 0.000017( 47) 0 14 C 13 0.000534( 13) 12 0.000107( 31) 2 0.000698( 48) 0 15 O 14 0.000234( 14) 13 0.000798( 32) 12 0.000868( 49) 0 16 C 12 0.000194( 15) 13 -0.000475( 33) 14 0.000245( 50) 0 17 O 16 -0.000015( 16) 12 -0.000026( 34) 13 0.000476( 51) 0 18 O 14 -0.000011( 17) 13 -0.000043( 35) 12 -0.000372( 52) 0 19 H 13 0.000039( 18) 12 0.000109( 36) 16 -0.000163( 53) 0 20 H 12 0.000026( 19) 13 0.000108( 37) 14 0.000156( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.013980518 RMS 0.002784739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000720 Magnitude of corrector gradient = 0.0068108464 Magnitude of analytic gradient = 0.0068376619 Magnitude of difference = 0.0000858426 Angle between gradients (degrees)= 0.6847 Pt 11 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007347 at pt 1 Maximum DWI gradient std dev = 0.323833001 at pt 1 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 = 0.30691 NET REACTION COORDINATE UP TO THIS POINT = 0.30691 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908769 -1.788283 -1.366755 2 6 0 -0.900752 -1.827068 0.133322 3 6 0 0.412866 -1.786449 0.546524 4 6 0 1.221463 -1.373274 -0.532094 5 6 0 0.423150 -1.150429 -1.632424 6 1 0 0.783110 -0.878335 -2.613422 7 1 0 2.275929 -1.150039 -0.469969 8 1 0 0.753777 -1.927924 1.561100 9 1 0 -1.730144 -2.161966 0.738367 10 1 0 -0.845774 -2.826519 -1.717837 11 1 0 -1.771992 -1.326868 -1.837191 12 6 0 -1.299557 0.420868 0.079774 13 6 0 -0.516391 0.820850 -0.964867 14 6 0 0.702629 1.433683 -0.400962 15 8 0 0.642932 1.284810 0.974280 16 6 0 -0.593195 0.771114 1.327935 17 8 0 -0.931690 0.671112 2.462531 18 8 0 1.615954 1.973775 -0.936057 19 1 0 -0.803794 1.014637 -1.984875 20 1 0 -2.357878 0.220468 0.087876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500600 0.000000 3 C 2.325373 1.377671 0.000000 4 C 2.325248 2.269912 1.409950 0.000000 5 C 1.500482 2.308336 2.269899 1.377566 0.000000 6 H 2.290117 3.358584 3.308627 2.183814 1.079798 7 H 3.369552 3.303578 2.215690 1.079626 2.187256 8 H 3.369850 2.187735 1.079629 2.215361 3.303393 9 H 2.290379 1.079873 2.184103 3.308789 3.358650 10 H 1.097798 2.104452 2.791640 2.791303 2.103982 11 H 1.085987 2.211827 3.266025 3.265915 2.211721 12 C 2.669365 2.283666 2.832402 3.154183 2.892804 13 C 2.668904 2.892269 3.153701 2.832244 2.283486 14 C 3.729668 3.672708 3.369116 2.857515 2.876151 15 O 4.163187 3.574067 3.109427 3.109545 3.574017 16 C 3.729807 2.876150 2.857252 3.369138 3.672739 17 O 4.551108 3.415710 3.393895 4.217033 4.682122 18 O 4.551133 4.682284 4.217198 3.394341 3.415898 19 H 2.872186 3.545623 3.966652 3.451718 2.513389 20 H 2.872447 2.513500 3.451825 3.966870 3.545830 6 7 8 9 10 6 H 0.000000 7 H 2.626161 0.000000 8 H 4.304547 2.654674 0.000000 9 H 4.381625 4.304961 2.627075 0.000000 10 H 2.692723 3.756699 3.757321 2.693822 0.000000 11 H 2.707816 4.276240 4.276582 2.707884 1.766658 12 C 3.644000 3.943864 3.453597 2.700034 3.739365 13 C 2.700679 3.453459 3.943297 3.642992 3.738818 14 C 3.201075 3.025831 3.892648 4.488334 4.720279 15 O 4.191712 3.268183 3.267767 4.191349 5.134858 16 C 4.488785 3.892963 3.025475 3.200500 4.720539 17 O 5.577332 4.712215 3.226200 3.411247 5.451265 18 O 3.411995 3.226611 4.711942 5.577134 5.451065 19 H 2.548858 4.057765 4.864014 4.285438 3.850656 20 H 4.286046 4.864324 4.058124 2.548172 3.851129 11 12 13 14 15 11 H 0.000000 12 C 2.636765 0.000000 13 C 2.636319 1.365506 0.000000 14 C 3.975820 2.294700 1.476334 0.000000 15 O 4.533993 2.306469 2.306422 1.384564 0.000000 16 C 3.976068 1.476322 2.294627 2.259921 1.384545 17 O 4.815147 2.423940 3.455713 3.384096 2.251877 18 O 4.815025 3.455956 2.424244 1.188355 2.251851 19 H 2.538083 2.204794 1.077298 2.225689 3.304937 20 H 2.538384 1.077158 2.204496 3.328296 3.305056 16 17 18 19 20 16 C 0.000000 17 O 1.188229 0.000000 18 O 3.384138 4.442727 0.000000 19 H 3.328418 4.462487 2.806269 0.000000 20 H 2.225997 2.806435 4.462495 2.709646 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4007573 1.1133650 0.8228986 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 713.4739957095 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.22D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= -0.000025 -0.000149 -0.000080 Rot= 1.000000 -0.000004 -0.000005 -0.000005 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.364560442 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.24127710D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000592360 -0.001129209 0.000003632 2 6 0.000998478 -0.005334093 -0.000326654 3 6 -0.000358750 -0.000299503 0.000553839 4 6 0.000470171 0.000116761 -0.000542456 5 6 0.001879211 -0.004906504 -0.001479011 6 1 0.000078520 -0.000315094 -0.000018449 7 1 -0.000033051 0.000125070 -0.000016649 8 1 -0.000073403 0.000108979 0.000032801 9 1 0.000118690 -0.000292198 -0.000082651 10 1 -0.000305777 0.000104828 -0.000190278 11 1 0.000136634 0.000156667 0.000156413 12 6 -0.002667702 0.005463091 0.000385210 13 6 -0.002454263 0.005594093 0.000011358 14 6 -0.000106856 0.000953500 0.000522560 15 8 0.000694515 -0.000279307 0.000413959 16 6 0.000113563 0.001044656 0.000263767 17 8 0.000194436 -0.000484735 -0.000156311 18 8 0.000049765 -0.000492705 -0.000030737 19 1 0.000157162 -0.000164067 0.000526311 20 1 0.000516300 0.000029770 -0.000026657 ------------------------------------------------------------------- Cartesian Forces: Max 0.005594093 RMS 0.001533797 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000030( 1) 3 C 2 0.001446( 2) 1 -0.001087( 20) 4 C 3 0.001487( 3) 2 0.006315( 21) 1 0.002699( 38) 0 5 C 4 -0.000955( 4) 3 0.002956( 22) 2 -0.014295( 39) 0 6 H 5 -0.000029( 5) 4 -0.000185( 23) 3 0.000335( 40) 0 7 H 4 -0.000009( 6) 5 -0.000128( 24) 6 0.000190( 41) 0 8 H 3 -0.000008( 7) 2 -0.000140( 25) 1 -0.000195( 42) 0 9 H 2 -0.000039( 8) 3 -0.000167( 26) 4 -0.000529( 43) 0 10 H 1 -0.000066( 9) 2 0.000458( 27) 3 0.000584( 44) 0 11 H 1 -0.000114( 10) 2 -0.000242( 28) 3 0.000371( 45) 0 12 C 2 0.012044( 11) 3 0.008348( 29) 4 -0.025648( 46) 0 13 C 12 -0.000411( 12) 2 0.016416( 30) 3 0.000008( 47) 0 14 C 13 0.000947( 13) 12 -0.000016( 31) 2 0.000916( 48) 0 15 O 14 0.000407( 14) 13 0.001314( 32) 12 0.001398( 49) 0 16 C 12 0.000383( 15) 13 -0.000863( 33) 14 0.000536( 50) 0 17 O 16 -0.000168( 16) 12 -0.000174( 34) 13 0.000875( 51) 0 18 O 14 -0.000175( 17) 13 -0.000217( 35) 12 -0.000774( 52) 0 19 H 13 -0.000572( 18) 12 -0.000033( 36) 16 -0.000051( 53) 0 20 H 12 -0.000516( 19) 13 -0.000030( 37) 14 0.000068( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025648018 RMS 0.005126291 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 = 0.000009714 at pt 35 Maximum DWI gradient std dev = 0.106438972 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908633 -1.788871 -1.366889 2 6 0 -0.901002 -1.826997 0.133126 3 6 0 0.413198 -1.786473 0.546540 4 6 0 1.221612 -1.373377 -0.531820 5 6 0 0.422886 -1.150344 -1.632591 6 1 0 0.783309 -0.879870 -2.613729 7 1 0 2.276031 -1.150053 -0.469937 8 1 0 0.753794 -1.927968 1.561176 9 1 0 -1.729833 -2.163437 0.737828 10 1 0 -0.846587 -2.826732 -1.718548 11 1 0 -1.771642 -1.326657 -1.836875 12 6 0 -1.300001 0.420815 0.080192 13 6 0 -0.516173 0.821117 -0.965353 14 6 0 0.702606 1.433945 -0.400869 15 8 0 0.642958 1.284809 0.974303 16 6 0 -0.593211 0.771377 1.328035 17 8 0 -0.931616 0.671016 2.462553 18 8 0 1.615995 1.973705 -0.936040 19 1 0 -0.804464 1.016114 -1.983871 20 1 0 -2.357780 0.222186 0.087782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500519 0.000000 3 C 2.325609 1.378287 0.000000 4 C 2.325494 2.270113 1.409625 0.000000 5 C 1.500419 2.308310 2.270103 1.378189 0.000000 6 H 2.289882 3.358446 3.308506 2.184033 1.079672 7 H 3.369674 3.303858 2.215492 1.079585 2.187673 8 H 3.369952 2.188121 1.079589 2.215188 3.303687 9 H 2.290089 1.079731 2.184325 3.308660 3.358488 10 H 1.097574 2.105024 2.792816 2.792492 2.104573 11 H 1.085962 2.211167 3.265827 3.265719 2.211057 12 C 2.670192 2.283563 2.832781 3.154713 2.893182 13 C 2.669699 2.892621 3.154215 2.832605 2.283352 14 C 3.730393 3.672936 3.369338 2.857897 2.876445 15 O 4.163668 3.574176 3.109429 3.109534 3.574116 16 C 3.730546 2.876472 2.857654 3.369364 3.672978 17 O 4.551505 3.415734 3.393948 4.216895 4.682118 18 O 4.551523 4.682278 4.217073 3.394391 3.415901 19 H 2.873928 3.546023 3.967389 3.452985 2.514623 20 H 2.874099 2.514639 3.453040 3.967591 3.546213 6 7 8 9 10 6 H 0.000000 7 H 2.626226 0.000000 8 H 4.304557 2.654765 0.000000 9 H 4.381365 4.304950 2.627118 0.000000 10 H 2.692244 3.757796 3.758402 2.693301 0.000000 11 H 2.707563 4.275906 4.276231 2.707590 1.766339 12 C 3.645431 3.944398 3.453718 2.701037 3.740001 13 C 2.701694 3.453600 3.943809 3.644360 3.739422 14 C 3.202656 3.026134 3.892904 4.489382 4.721191 15 O 4.192793 3.268228 3.267819 4.192429 5.135656 16 C 4.489869 3.893218 3.025762 3.202091 4.721467 17 O 5.578069 4.712196 3.226113 3.412616 5.451887 18 O 3.413342 3.226572 4.711957 5.577844 5.451681 19 H 2.551960 4.058784 4.864478 4.286432 3.852225 20 H 4.287089 4.864802 4.059057 2.551093 3.852588 11 12 13 14 15 11 H 0.000000 12 C 2.636522 0.000000 13 C 2.636036 1.366671 0.000000 14 C 3.975543 2.295275 1.476354 0.000000 15 O 4.533517 2.306732 2.306699 1.384521 0.000000 16 C 3.975814 1.476332 2.295220 2.259922 1.384504 17 O 4.814709 2.423624 3.456250 3.384070 2.251869 18 O 4.814559 3.456476 2.423934 1.188288 2.251841 19 H 2.538822 2.204607 1.076344 2.225250 3.304244 20 H 2.539050 1.076294 2.204389 3.327627 3.304469 16 17 18 19 20 16 C 0.000000 17 O 1.188159 0.000000 18 O 3.384112 4.442719 0.000000 19 H 3.327649 4.461608 2.805985 0.000000 20 H 2.225655 2.806230 4.461717 2.708295 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4006239 1.1131608 0.8228123 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 713.4285804727 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.23D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= -0.000004 -0.000004 -0.000004 Rot= 1.000000 -0.000007 -0.000003 0.000004 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.364564247 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.24012888D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000466793 -0.000813598 0.000018695 2 6 0.001430488 -0.005286915 -0.000256341 3 6 -0.000748021 -0.000291045 0.000453534 4 6 0.000240782 0.000204735 -0.000863285 5 6 0.002079464 -0.004977802 -0.001086190 6 1 0.000086333 -0.000219717 -0.000089698 7 1 -0.000005058 0.000125158 -0.000007214 8 1 -0.000051375 0.000103656 0.000053219 9 1 0.000021792 -0.000251260 -0.000010471 10 1 -0.000229045 -0.000007074 -0.000176358 11 1 0.000091047 0.000133678 0.000114960 12 6 -0.001466733 0.005738870 -0.000354085 13 6 -0.002762545 0.005094900 0.001383751 14 6 -0.000210500 0.000811288 0.000416186 15 8 0.000673881 -0.000255561 0.000407817 16 6 0.000035803 0.000909218 0.000122812 17 8 0.000194195 -0.000438259 0.000020422 18 8 0.000186653 -0.000378487 -0.000038662 19 1 0.000037266 -0.000074886 -0.000133349 20 1 -0.000071219 -0.000126898 0.000024257 ------------------------------------------------------------------- Cartesian Forces: Max 0.005738870 RMS 0.001509858 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000043( 1) 3 C 2 0.001081( 2) 1 -0.000877( 20) 4 C 3 0.001516( 3) 2 0.006297( 21) 1 0.002270( 38) 0 5 C 4 -0.001326( 4) 3 0.002937( 22) 2 -0.013998( 39) 0 6 H 5 0.000061( 5) 4 -0.000137( 23) 3 0.000211( 40) 0 7 H 4 0.000019( 6) 5 -0.000108( 24) 6 0.000187( 41) 0 8 H 3 0.000019( 7) 2 -0.000111( 25) 1 -0.000190( 42) 0 9 H 2 0.000061( 8) 3 -0.000129( 26) 4 -0.000399( 43) 0 10 H 1 0.000042( 9) 2 0.000356( 27) 3 0.000452( 44) 0 11 H 1 -0.000069( 10) 2 -0.000193( 28) 3 0.000295( 45) 0 12 C 2 0.011646( 11) 3 0.008185( 29) 4 -0.024759( 46) 0 13 C 12 -0.001224( 12) 2 0.015872( 30) 3 -0.000032( 47) 0 14 C 13 0.000909( 13) 12 0.000125( 31) 2 0.000737( 48) 0 15 O 14 0.000400( 14) 13 0.001296( 32) 12 0.001322( 49) 0 16 C 12 0.000353( 15) 13 -0.000711( 33) 14 0.000573( 50) 0 17 O 16 -0.000002( 16) 12 -0.000017( 34) 13 0.000818( 51) 0 18 O 14 -0.000014( 17) 13 -0.000060( 35) 12 -0.000721( 52) 0 19 H 13 0.000096( 18) 12 0.000111( 36) 16 -0.000182( 53) 0 20 H 12 0.000087( 19) 13 0.000112( 37) 14 0.000171( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.024759212 RMS 0.004967416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005123 Magnitude of corrector gradient = 0.0116463780 Magnitude of analytic gradient = 0.0116953087 Magnitude of difference = 0.0003072481 Angle between gradients (degrees)= 1.4892 Pt 12 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010152 at pt 46 Maximum DWI gradient std dev = 0.096078927 at pt 27 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 = 0.30690 NET REACTION COORDINATE UP TO THIS POINT = 0.61381 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906733 -1.791938 -1.366713 2 6 0 -0.895495 -1.847991 0.132181 3 6 0 0.410303 -1.787714 0.548393 4 6 0 1.222677 -1.372654 -0.535225 5 6 0 0.431148 -1.170082 -1.637081 6 1 0 0.787343 -0.890488 -2.617153 7 1 0 2.275834 -1.144086 -0.470421 8 1 0 0.751240 -1.923087 1.563776 9 1 0 -1.727963 -2.175072 0.736969 10 1 0 -0.857313 -2.828077 -1.727158 11 1 0 -1.767547 -1.320184 -1.831562 12 6 0 -1.306192 0.443464 0.078949 13 6 0 -0.527108 0.841474 -0.960314 14 6 0 0.701789 1.437173 -0.399202 15 8 0 0.644937 1.284106 0.975524 16 6 0 -0.593049 0.774983 1.328535 17 8 0 -0.931050 0.669741 2.462613 18 8 0 1.616561 1.972570 -0.936153 19 1 0 -0.802209 1.012216 -1.987374 20 1 0 -2.358848 0.216695 0.088733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499984 0.000000 3 C 2.324271 1.371850 0.000000 4 C 2.324125 2.271129 1.416494 0.000000 5 C 1.499909 2.312970 2.271168 1.371729 0.000000 6 H 2.290438 3.362676 3.311776 2.180922 1.079624 7 H 3.369241 3.303927 2.220911 1.079621 2.182805 8 H 3.369546 2.183309 1.079613 2.220593 3.303780 9 H 2.290565 1.079701 2.181235 3.311892 3.362719 10 H 1.098156 2.102181 2.804877 2.804517 2.101712 11 H 1.086111 2.212542 3.259725 3.259553 2.212377 12 C 2.691938 2.328577 2.853926 3.173432 2.926883 13 C 2.691493 2.926171 3.172944 2.853911 2.328653 14 C 3.735047 3.691339 3.373841 2.860936 2.898857 15 O 4.166030 3.590848 3.110238 3.110389 3.590885 16 C 3.735216 2.898746 2.860551 3.373841 3.691495 17 O 4.552383 3.430911 3.391541 4.218643 4.695532 18 O 4.552352 4.695577 4.218847 3.392110 3.431146 19 H 2.873921 3.561179 3.967356 3.449131 2.531067 20 H 2.874294 2.531051 3.449223 3.967704 3.561694 6 7 8 9 10 6 H 0.000000 7 H 2.624571 0.000000 8 H 4.306707 2.658794 0.000000 9 H 4.384866 4.307100 2.625557 0.000000 10 H 2.692812 3.772509 3.773154 2.693765 0.000000 11 H 2.707260 4.269970 4.270374 2.707351 1.764417 12 C 3.664871 3.956391 3.469625 2.732693 3.763840 13 C 2.733603 3.469715 3.955755 3.663656 3.763335 14 C 3.216307 3.024167 3.891924 4.499210 4.731450 15 O 4.201959 3.262928 3.262427 4.201604 5.145026 16 C 4.499747 3.892243 3.023579 3.215712 4.731715 17 O 5.584909 4.709221 3.218814 3.421385 5.458419 18 O 3.422055 3.219485 4.708987 5.584631 5.458200 19 H 2.558042 4.052793 4.862085 4.293934 3.849493 20 H 4.294903 4.862576 4.053031 2.557103 3.850026 11 12 13 14 15 11 H 0.000000 12 C 2.640711 0.000000 13 C 2.640176 1.358475 0.000000 14 C 3.968916 2.290867 1.476445 0.000000 15 O 4.525720 2.305956 2.305880 1.384389 0.000000 16 C 3.969305 1.476463 2.290764 2.258357 1.384353 17 O 4.806190 2.423590 3.450955 3.383060 2.252246 18 O 4.805848 3.451244 2.423897 1.188181 2.252230 19 H 2.529080 2.201628 1.076886 2.228202 3.308613 20 H 2.529657 1.076849 2.201391 3.330937 3.308850 16 17 18 19 20 16 C 0.000000 17 O 1.188046 0.000000 18 O 3.383105 4.442892 0.000000 19 H 3.330957 4.465005 2.806741 0.000000 20 H 2.228641 2.806984 4.465128 2.714074 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3976141 1.1065095 0.8198768 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 712.4054586128 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.24D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= -0.000024 -0.000163 -0.000082 Rot= 1.000000 -0.000004 -0.000002 -0.000007 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.365775411 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.24927411D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000776655 -0.001600206 -0.000058033 2 6 0.001490727 -0.006818626 -0.000474880 3 6 -0.000484142 -0.000426936 0.000606605 4 6 0.000525189 0.000075853 -0.000722482 5 6 0.002436294 -0.006352649 -0.001697974 6 1 0.000115899 -0.000396263 -0.000095906 7 1 -0.000021642 0.000145677 -0.000019185 8 1 -0.000075090 0.000120406 0.000050779 9 1 0.000085665 -0.000409803 -0.000065290 10 1 -0.000375543 0.000114286 -0.000236725 11 1 0.000175992 0.000176560 0.000194459 12 6 -0.002968619 0.007192313 0.000290094 13 6 -0.003236542 0.007118894 0.000551351 14 6 -0.000227262 0.001279978 0.000621546 15 8 0.000824923 -0.000299075 0.000511439 16 6 0.000049304 0.001384066 0.000292505 17 8 0.000279584 -0.000627319 -0.000099729 18 8 0.000163336 -0.000624868 -0.000022395 19 1 0.000105403 -0.000093073 0.000384967 20 1 0.000359869 0.000040784 -0.000011145 ------------------------------------------------------------------- Cartesian Forces: Max 0.007192313 RMS 0.001966298 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000100( 1) 3 C 2 0.001837( 2) 1 -0.001346( 20) 4 C 3 0.001779( 3) 2 0.008123( 21) 1 0.004000( 38) 0 5 C 4 -0.001359( 4) 3 0.003656( 22) 2 -0.018347( 39) 0 6 H 5 0.000036( 5) 4 -0.000216( 23) 3 0.000474( 40) 0 7 H 4 0.000006( 6) 5 -0.000147( 24) 6 0.000216( 41) 0 8 H 3 0.000007( 7) 2 -0.000152( 25) 1 -0.000219( 42) 0 9 H 2 0.000035( 8) 3 -0.000204( 26) 4 -0.000693( 43) 0 10 H 1 -0.000066( 9) 2 0.000559( 27) 3 0.000720( 44) 0 11 H 1 -0.000154( 10) 2 -0.000289( 28) 3 0.000437( 45) 0 12 C 2 0.015878( 11) 3 0.011543( 29) 4 -0.033726( 46) 0 13 C 12 -0.000761( 12) 2 0.021647( 30) 3 -0.000146( 47) 0 14 C 13 0.001203( 13) 12 -0.000092( 31) 2 0.000743( 48) 0 15 O 14 0.000500( 14) 13 0.001607( 32) 12 0.001587( 49) 0 16 C 12 0.000516( 15) 13 -0.001044( 33) 14 0.000760( 50) 0 17 O 16 -0.000127( 16) 12 -0.000105( 34) 13 0.001161( 51) 0 18 O 14 -0.000153( 17) 13 -0.000149( 35) 12 -0.001065( 52) 0 19 H 13 -0.000410( 18) 12 -0.000032( 36) 16 0.000006( 53) 0 20 H 12 -0.000362( 19) 13 -0.000018( 37) 14 0.000013( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.033725855 RMS 0.006733476 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 = 0.000007325 at pt 35 Maximum DWI gradient std dev = 0.060123793 at pt 28 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 = 0.30697 NET REACTION COORDINATE UP TO THIS POINT = 0.92079 # 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 -0.904505 -1.796405 -1.366850 2 6 0 -0.890388 -1.868791 0.130818 3 6 0 0.408231 -1.789113 0.550205 4 6 0 1.224069 -1.372295 -0.537999 5 6 0 0.438834 -1.189577 -1.641771 6 1 0 0.791840 -0.904666 -2.621314 7 1 0 2.275913 -1.138355 -0.470838 8 1 0 0.748928 -1.918530 1.566452 9 1 0 -1.725337 -2.190220 0.734989 10 1 0 -0.869769 -2.829991 -1.737314 11 1 0 -1.762665 -1.313358 -1.825499 12 6 0 -1.313181 0.465898 0.078518 13 6 0 -0.537563 0.862299 -0.956237 14 6 0 0.700853 1.441009 -0.397426 15 8 0 0.646795 1.283532 0.976721 16 6 0 -0.593061 0.779163 1.329209 17 8 0 -0.930366 0.668336 2.462748 18 8 0 1.617264 1.971299 -0.936207 19 1 0 -0.801807 1.012381 -1.988816 20 1 0 -2.360155 0.215634 0.089581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499483 0.000000 3 C 2.323452 1.366984 0.000000 4 C 2.323293 2.272609 1.422504 0.000000 5 C 1.499460 2.317377 2.272694 1.366855 0.000000 6 H 2.290516 3.366550 3.314805 2.178462 1.079487 7 H 3.369113 3.304692 2.225815 1.079636 2.179121 8 H 3.369424 2.179650 1.079620 2.225499 3.304576 9 H 2.290542 1.079573 2.178794 3.314890 3.366587 10 H 1.098522 2.101011 2.819478 2.819112 2.100602 11 H 1.086339 2.212815 3.253168 3.252954 2.212618 12 C 2.715533 2.373239 2.875904 3.193225 2.961342 13 C 2.715134 2.960578 3.192786 2.876053 2.373500 14 C 3.741364 3.710238 3.378952 2.864995 2.921819 15 O 4.169517 3.607717 3.111266 3.111437 3.607771 16 C 3.741562 2.921678 2.864520 3.378935 3.710453 17 O 4.554277 3.446231 3.389501 4.220219 4.708888 18 O 4.554159 4.708838 4.220413 3.390103 3.446397 19 H 2.878658 3.577967 3.969785 3.449018 2.551127 20 H 2.878960 2.550832 3.448934 3.970143 3.578622 6 7 8 9 10 6 H 0.000000 7 H 2.623286 0.000000 8 H 4.308960 2.662875 0.000000 9 H 4.387892 4.309343 2.624335 0.000000 10 H 2.692448 3.789579 3.790226 2.693248 0.000000 11 H 2.706631 4.263314 4.263762 2.706728 1.762163 12 C 3.687635 3.969511 3.485935 2.766909 3.789029 13 C 2.768024 3.486241 3.968882 3.686315 3.788594 14 C 3.233597 3.023131 3.891738 4.511605 4.743795 15 O 4.213680 3.258064 3.257516 4.213359 5.156261 16 C 4.512190 3.892050 3.022377 3.233014 4.744062 17 O 5.593569 4.706409 3.211736 3.433434 5.466487 18 O 3.433961 3.212528 4.706175 5.593221 5.466214 19 H 2.571932 4.049973 4.861579 4.304495 3.851194 20 H 4.305705 4.862148 4.049963 2.570540 3.851575 11 12 13 14 15 11 H 0.000000 12 C 2.644440 0.000000 13 C 2.643855 1.352566 0.000000 14 C 3.961672 2.287727 1.476770 0.000000 15 O 4.516832 2.305819 2.305747 1.384196 0.000000 16 C 3.962171 1.476800 2.287631 2.256882 1.384153 17 O 4.796759 2.423239 3.446938 3.382084 2.252595 18 O 4.796221 3.447232 2.423544 1.187982 2.252582 19 H 2.521702 2.198640 1.076368 2.230299 3.311553 20 H 2.522368 1.076526 2.198579 3.332939 3.311974 16 17 18 19 20 16 C 0.000000 17 O 1.187842 0.000000 18 O 3.382134 4.443088 0.000000 19 H 3.332755 4.466690 2.807029 0.000000 20 H 2.230889 2.807340 4.467041 2.717165 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3943211 1.0993445 0.8167054 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 711.2771550092 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.27D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= -0.000044 -0.000181 -0.000101 Rot= 1.000000 -0.000011 -0.000004 -0.000009 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.367250937 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.25500491D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000909261 -0.002105942 -0.000166109 2 6 0.001916937 -0.007767693 -0.000601051 3 6 -0.000610412 -0.000544499 0.000589311 4 6 0.000511021 0.000023912 -0.000898230 5 6 0.002795139 -0.007305520 -0.001720214 6 1 0.000139672 -0.000441247 -0.000158676 7 1 -0.000020694 0.000141632 -0.000017210 8 1 -0.000071328 0.000116429 0.000048290 9 1 0.000055213 -0.000484961 -0.000051992 10 1 -0.000409422 0.000164215 -0.000243240 11 1 0.000225730 0.000158917 0.000228254 12 6 -0.003014429 0.008416142 0.000161365 13 6 -0.003772379 0.008118596 0.001170385 14 6 -0.000337769 0.001556930 0.000677134 15 8 0.000877951 -0.000280570 0.000564735 16 6 -0.000033114 0.001666635 0.000318729 17 8 0.000364449 -0.000738946 -0.000035527 18 8 0.000277102 -0.000726443 -0.000003158 19 1 0.000034682 -0.000012992 0.000132212 20 1 0.000162390 0.000045404 0.000004993 ------------------------------------------------------------------- Cartesian Forces: Max 0.008416142 RMS 0.002260633 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000181( 1) 3 C 2 0.001992( 2) 1 -0.001613( 20) 4 C 3 0.001879( 3) 2 0.009104( 21) 1 0.005374( 38) 0 5 C 4 -0.001705( 4) 3 0.003955( 22) 2 -0.020885( 39) 0 6 H 5 0.000091( 5) 4 -0.000226( 23) 3 0.000579( 40) 0 7 H 4 0.000007( 6) 5 -0.000141( 24) 6 0.000211( 41) 0 8 H 3 0.000006( 7) 2 -0.000144( 25) 1 -0.000211( 42) 0 9 H 2 0.000091( 8) 3 -0.000219( 26) 4 -0.000794( 43) 0 10 H 1 -0.000114( 9) 2 0.000605( 27) 3 0.000779( 44) 0 11 H 1 -0.000216( 10) 2 -0.000304( 28) 3 0.000450( 45) 0 12 C 2 0.018635( 11) 3 0.013916( 29) 4 -0.039523( 46) 0 13 C 12 -0.001081( 12) 2 0.025380( 30) 3 -0.000417( 47) 0 14 C 13 0.001384( 13) 12 -0.000206( 31) 2 0.000307( 48) 0 15 O 14 0.000549( 14) 13 0.001764( 32) 12 0.001604( 49) 0 16 C 12 0.000639( 15) 13 -0.001188( 33) 14 0.000999( 50) 0 17 O 16 -0.000081( 16) 12 -0.000002( 34) 13 0.001400( 51) 0 18 O 14 -0.000121( 17) 13 -0.000047( 35) 12 -0.001309( 52) 0 19 H 13 -0.000136( 18) 12 -0.000006( 36) 16 0.000032( 53) 0 20 H 12 -0.000167( 19) 13 -0.000003( 37) 14 -0.000040( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.039522938 RMS 0.007867184 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 = 0.000005773 at pt 47 Maximum DWI gradient std dev = 0.031079870 at pt 38 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 = 0.30702 NET REACTION COORDINATE UP TO THIS POINT = 1.22781 # 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 -0.902037 -1.801589 -1.367089 2 6 0 -0.885244 -1.889307 0.129338 3 6 0 0.406351 -1.790747 0.551819 4 6 0 1.225443 -1.372255 -0.540706 5 6 0 0.446315 -1.208825 -1.646263 6 1 0 0.796172 -0.918895 -2.625473 7 1 0 2.276080 -1.133661 -0.471329 8 1 0 0.746961 -1.914928 1.568724 9 1 0 -1.722704 -2.205418 0.732886 10 1 0 -0.881441 -2.832199 -1.747007 11 1 0 -1.757541 -1.307744 -1.819621 12 6 0 -1.320254 0.488447 0.078267 13 6 0 -0.547947 0.883408 -0.952182 14 6 0 0.699815 1.445129 -0.395643 15 8 0 0.648515 1.283085 0.977874 16 6 0 -0.593208 0.783604 1.329927 17 8 0 -0.929631 0.666861 2.462914 18 8 0 1.618034 1.969948 -0.936243 19 1 0 -0.801878 1.013564 -1.990111 20 1 0 -2.361727 0.216008 0.090386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499089 0.000000 3 C 2.322542 1.362506 0.000000 4 C 2.322371 2.274050 1.428166 0.000000 5 C 1.499120 2.321393 2.274158 1.362354 0.000000 6 H 2.290545 3.370140 3.317720 2.176250 1.079496 7 H 3.368819 3.305415 2.230354 1.079619 2.175812 8 H 3.369130 2.176370 1.079599 2.230052 3.305316 9 H 2.290517 1.079600 2.176606 3.317796 3.370192 10 H 1.098599 2.099936 2.833308 2.832943 2.099626 11 H 1.086534 2.213042 3.246451 3.246225 2.212875 12 C 2.740114 2.417759 2.898299 3.213395 2.995914 13 C 2.739842 2.995230 3.213068 2.898662 2.418210 14 C 3.748442 3.729140 3.384478 2.869665 2.944789 15 O 4.173520 3.624431 3.112652 3.112837 3.624443 16 C 3.748665 2.944682 2.869120 3.384447 3.729354 17 O 4.556635 3.461437 3.387767 4.221856 4.721944 18 O 4.556411 4.721834 4.222005 3.388347 3.461452 19 H 2.885009 3.595229 3.973082 3.450063 2.572008 20 H 2.885416 2.571745 3.449963 3.973493 3.595998 6 7 8 9 10 6 H 0.000000 7 H 2.622325 0.000000 8 H 4.311125 2.666533 0.000000 9 H 4.390724 4.311504 2.623405 0.000000 10 H 2.691992 3.805565 3.806200 2.692666 0.000000 11 H 2.705928 4.256558 4.257004 2.705980 1.759769 12 C 3.710805 3.983328 3.503006 2.801322 3.814561 13 C 2.802651 3.503557 3.982768 3.709495 3.814276 14 C 3.251159 3.023325 3.892421 4.524232 4.756269 15 O 4.225473 3.254200 3.253626 4.225204 5.167330 16 C 4.524828 3.892716 3.022441 3.250611 4.756536 17 O 5.602205 4.704067 3.205647 3.445569 5.474411 18 O 3.445920 3.206486 4.703816 5.601804 5.474060 19 H 2.586859 4.048592 4.862126 4.315609 3.854260 20 H 4.316969 4.862755 4.048496 2.585433 3.854715 11 12 13 14 15 11 H 0.000000 12 C 2.649434 0.000000 13 C 2.648908 1.346951 0.000000 14 C 3.955328 2.284843 1.477220 0.000000 15 O 4.508600 2.305816 2.305727 1.383993 0.000000 16 C 3.955889 1.477283 2.284739 2.255464 1.383943 17 O 4.787964 2.423006 3.443175 3.381145 2.252914 18 O 4.787288 3.443488 2.423283 1.187775 2.252907 19 H 2.516114 2.196053 1.076438 2.232411 3.314395 20 H 2.516940 1.076586 2.195944 3.334667 3.314792 16 17 18 19 20 16 C 0.000000 17 O 1.187632 0.000000 18 O 3.381202 4.443298 0.000000 19 H 3.334528 4.468328 2.807362 0.000000 20 H 2.232999 2.807678 4.468643 2.719870 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3910329 1.0919967 0.8134396 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 710.1315889071 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.31D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= -0.000037 -0.000183 -0.000098 Rot= 1.000000 -0.000010 -0.000003 -0.000013 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.368889024 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.25994027D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001095864 -0.002542445 -0.000202742 2 6 0.001898123 -0.008249059 -0.000691948 3 6 -0.000458009 -0.000674336 0.000586481 4 6 0.000615045 -0.000125352 -0.000826416 5 6 0.002856545 -0.007744072 -0.001936780 6 1 0.000155592 -0.000556485 -0.000146946 7 1 -0.000004650 0.000164865 -0.000018189 8 1 -0.000073762 0.000128873 0.000071519 9 1 0.000114417 -0.000582118 -0.000097577 10 1 -0.000472379 0.000072384 -0.000326826 11 1 0.000243619 0.000193180 0.000256881 12 6 -0.003482967 0.008964729 0.000407135 13 6 -0.003901996 0.008838407 0.000920910 14 6 -0.000393538 0.001836991 0.000756155 15 8 0.000888834 -0.000219424 0.000602167 16 6 -0.000085258 0.001946268 0.000384299 17 8 0.000435107 -0.000839828 -0.000007756 18 8 0.000353095 -0.000832433 0.000014294 19 1 0.000012111 0.000069647 0.000252184 20 1 0.000204208 0.000150206 0.000003154 ------------------------------------------------------------------- Cartesian Forces: Max 0.008964729 RMS 0.002425612 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000273( 1) 3 C 2 0.002291( 2) 1 -0.001827( 20) 4 C 3 0.001896( 3) 2 0.009631( 21) 1 0.006678( 38) 0 5 C 4 -0.001694( 4) 3 0.004081( 22) 2 -0.022459( 39) 0 6 H 5 0.000059( 5) 4 -0.000282( 23) 3 0.000734( 40) 0 7 H 4 0.000027( 6) 5 -0.000159( 24) 6 0.000240( 41) 0 8 H 3 0.000025( 7) 2 -0.000160( 25) 1 -0.000238( 42) 0 9 H 2 0.000053( 8) 3 -0.000273( 26) 4 -0.000985( 43) 0 10 H 1 -0.000007( 9) 2 0.000715( 27) 3 0.000917( 44) 0 11 H 1 -0.000229( 10) 2 -0.000356( 28) 3 0.000521( 45) 0 12 C 2 0.020559( 11) 3 0.015561( 29) 4 -0.043567( 46) 0 13 C 12 -0.000850( 12) 2 0.027989( 30) 3 -0.000679( 47) 0 14 C 13 0.001564( 13) 12 -0.000348( 31) 2 -0.000112( 48) 0 15 O 14 0.000579( 14) 13 0.001876( 32) 12 0.001480( 49) 0 16 C 12 0.000773( 15) 13 -0.001329( 33) 14 0.001096( 50) 0 17 O 16 -0.000067( 16) 12 0.000060( 34) 13 0.001608( 51) 0 18 O 14 -0.000119( 17) 13 0.000015( 35) 12 -0.001529( 52) 0 19 H 13 -0.000222( 18) 12 -0.000079( 36) 16 0.000217( 53) 0 20 H 12 -0.000222( 19) 13 -0.000062( 37) 14 -0.000193( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.043567089 RMS 0.008651679 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 = 0.000005136 at pt 47 Maximum DWI gradient std dev = 0.034835175 at pt 38 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 = 0.30700 NET REACTION COORDINATE UP TO THIS POINT = 1.53481 # 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 -0.899414 -1.807667 -1.367552 2 6 0 -0.880346 -1.909550 0.127621 3 6 0 0.404964 -1.792485 0.553340 4 6 0 1.226958 -1.372498 -0.543029 5 6 0 0.453394 -1.227890 -1.650819 6 1 0 0.800993 -0.935952 -2.630109 7 1 0 2.276276 -1.128513 -0.471673 8 1 0 0.745003 -1.910907 1.571176 9 1 0 -1.719344 -2.223355 0.730022 10 1 0 -0.895076 -2.834825 -1.758295 11 1 0 -1.751802 -1.301139 -1.812863 12 6 0 -1.327687 0.510691 0.078507 13 6 0 -0.557895 0.904590 -0.948707 14 6 0 0.698693 1.449672 -0.393812 15 8 0 0.650106 1.282806 0.979005 16 6 0 -0.593510 0.788443 1.330758 17 8 0 -0.928789 0.665317 2.463165 18 8 0 1.618934 1.968524 -0.936218 19 1 0 -0.803146 1.017669 -1.990258 20 1 0 -2.363646 0.219322 0.091253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498762 0.000000 3 C 2.321952 1.359031 0.000000 4 C 2.321781 2.275725 1.433209 0.000000 5 C 1.498822 2.325161 2.275836 1.358864 0.000000 6 H 2.290266 3.373407 3.320368 2.174379 1.079381 7 H 3.368806 3.306575 2.234574 1.079671 2.173284 8 H 3.369108 2.173847 1.079648 2.234284 3.306478 9 H 2.290175 1.079480 2.174754 3.320438 3.373447 10 H 1.098978 2.100722 2.849603 2.849263 2.100515 11 H 1.086940 2.212483 3.239133 3.238917 2.212354 12 C 2.765735 2.461726 2.920988 3.234025 3.030756 13 C 2.765574 3.030155 3.233799 2.921541 2.462343 14 C 3.756644 3.748284 3.390422 2.875061 2.968094 15 O 4.178321 3.641191 3.114274 3.114480 3.641190 16 C 3.756893 2.967993 2.874460 3.390405 3.748521 17 O 4.559705 3.476644 3.386314 4.223403 4.734926 18 O 4.559358 4.734724 4.223470 3.386838 3.476522 19 H 2.894746 3.613861 3.978240 3.453794 2.595505 20 H 2.894957 2.594918 3.453418 3.978522 3.614547 6 7 8 9 10 6 H 0.000000 7 H 2.621524 0.000000 8 H 4.313290 2.670238 0.000000 9 H 4.393175 4.313668 2.622627 0.000000 10 H 2.691176 3.824183 3.824770 2.691660 0.000000 11 H 2.705183 4.249000 4.249420 2.705143 1.757598 12 C 3.736396 3.997279 3.519693 2.837759 3.841026 13 C 2.839240 3.520454 3.996796 3.735122 3.840879 14 C 3.271497 3.023553 3.893175 4.538836 4.770622 15 O 4.239264 3.250132 3.249534 4.239039 5.180279 16 C 4.539454 3.893475 3.022566 3.270981 4.770877 17 O 5.612277 4.701441 3.199086 3.460230 5.483873 18 O 3.460387 3.199929 4.701145 5.611801 5.483450 19 H 2.607548 4.049079 4.863860 4.329386 3.860567 20 H 4.330752 4.864404 4.048672 2.605729 3.860744 11 12 13 14 15 11 H 0.000000 12 C 2.653278 0.000000 13 C 2.652813 1.342723 0.000000 14 C 3.947859 2.282758 1.477848 0.000000 15 O 4.498940 2.306235 2.306163 1.383774 0.000000 16 C 3.948462 1.477936 2.282700 2.254141 1.383728 17 O 4.777941 2.422730 3.440303 3.380270 2.253205 18 O 4.777140 3.440569 2.422952 1.187542 2.253201 19 H 2.511631 2.193618 1.075994 2.234007 3.316438 20 H 2.512333 1.076230 2.193592 3.335711 3.316896 16 17 18 19 20 16 C 0.000000 17 O 1.187400 0.000000 18 O 3.380337 4.443540 0.000000 19 H 3.335512 4.469107 2.807418 0.000000 20 H 2.234648 2.807791 4.469491 2.721252 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3876282 1.0843589 0.8100144 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 708.9260731024 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.37D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= -0.000055 -0.000171 -0.000105 Rot= 1.000000 -0.000014 -0.000005 -0.000009 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.370611314 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.26256185D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001094419 -0.003008179 -0.000389735 2 6 0.002152920 -0.008358179 -0.000783426 3 6 -0.000515295 -0.000748870 0.000503676 4 6 0.000545045 -0.000203892 -0.000911412 5 6 0.002899338 -0.007969869 -0.001749840 6 1 0.000169599 -0.000548781 -0.000206799 7 1 -0.000024311 0.000131958 -0.000015768 8 1 -0.000066138 0.000108158 0.000038166 9 1 0.000060896 -0.000607745 -0.000063620 10 1 -0.000459311 0.000198177 -0.000265317 11 1 0.000319049 0.000141843 0.000296654 12 6 -0.003164158 0.009329142 0.000278391 13 6 -0.004005957 0.008976414 0.001450113 14 6 -0.000478741 0.002004566 0.000736157 15 8 0.000820423 -0.000128256 0.000590856 16 6 -0.000190003 0.002100177 0.000385009 17 8 0.000501729 -0.000888849 0.000068899 18 8 0.000460728 -0.000872489 0.000043159 19 1 -0.000073211 0.000177254 -0.000026074 20 1 -0.000047021 0.000167419 0.000020913 ------------------------------------------------------------------- Cartesian Forces: Max 0.009329142 RMS 0.002491389 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000358( 1) 3 C 2 0.002191( 2) 1 -0.001976( 20) 4 C 3 0.001746( 3) 2 0.009523( 21) 1 0.007573( 38) 0 5 C 4 -0.001869( 4) 3 0.003889( 22) 2 -0.022852( 39) 0 6 H 5 0.000120( 5) 4 -0.000266( 23) 3 0.000787( 40) 0 7 H 4 0.000001( 6) 5 -0.000131( 24) 6 0.000199( 41) 0 8 H 3 -0.000001( 7) 2 -0.000129( 25) 1 -0.000194( 42) 0 9 H 2 0.000121( 8) 3 -0.000266( 26) 4 -0.000992( 43) 0 10 H 1 -0.000144( 9) 2 0.000672( 27) 3 0.000871( 44) 0 11 H 1 -0.000328( 10) 2 -0.000347( 28) 3 0.000500( 45) 0 12 C 2 0.021526( 11) 3 0.016504( 29) 4 -0.045505( 46) 0 13 C 12 -0.001039( 12) 2 0.029234( 30) 3 -0.001063( 47) 0 14 C 13 0.001621( 13) 12 -0.000462( 31) 2 -0.000834( 48) 0 15 O 14 0.000562( 14) 13 0.001836( 32) 12 0.001200( 49) 0 16 C 12 0.000848( 15) 13 -0.001373( 33) 14 0.001251( 50) 0 17 O 16 -0.000009( 16) 12 0.000194( 34) 13 0.001738( 51) 0 18 O 14 -0.000068( 17) 13 0.000156( 35) 12 -0.001676( 52) 0 19 H 13 0.000086( 18) 12 -0.000058( 36) 16 0.000276( 53) 0 20 H 12 0.000025( 19) 13 -0.000055( 37) 14 -0.000277( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.045504972 RMS 0.009012873 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 = 0.000004701 at pt 35 Maximum DWI gradient std dev = 0.022737232 at pt 38 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 = 0.30704 NET REACTION COORDINATE UP TO THIS POINT = 1.84185 # 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 -0.896573 -1.814494 -1.368137 2 6 0 -0.875353 -1.929449 0.125839 3 6 0 0.403624 -1.794482 0.554613 4 6 0 1.228355 -1.373091 -0.545413 5 6 0 0.460319 -1.246799 -1.655140 6 1 0 0.805521 -0.952186 -2.634580 7 1 0 2.276462 -1.124670 -0.472147 8 1 0 0.743408 -1.908027 1.573047 9 1 0 -1.716198 -2.240371 0.727356 10 1 0 -0.907106 -2.837722 -1.768371 11 1 0 -1.745792 -1.296260 -1.806488 12 6 0 -1.335055 0.533137 0.078822 13 6 0 -0.567791 0.925965 -0.945079 14 6 0 0.697470 1.454491 -0.391997 15 8 0 0.651536 1.282713 0.980095 16 6 0 -0.593962 0.793533 1.331619 17 8 0 -0.927883 0.663699 2.463459 18 8 0 1.619931 1.967022 -0.936169 19 1 0 -0.804862 1.022827 -1.990470 20 1 0 -2.366026 0.224005 0.092111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498542 0.000000 3 C 2.321181 1.355672 0.000000 4 C 2.320998 2.277213 1.437988 0.000000 5 C 1.498601 2.328501 2.277318 1.355479 0.000000 6 H 2.290104 3.376432 3.322941 2.172687 1.079474 7 H 3.368502 3.307445 2.238393 1.079633 2.170890 8 H 3.368806 2.171464 1.079608 2.238125 3.307349 9 H 2.290032 1.079590 2.173086 3.323027 3.376492 10 H 1.098769 2.100952 2.864022 2.863733 2.100882 11 H 1.087148 2.211895 3.231565 3.231372 2.211850 12 C 2.792370 2.505567 2.944009 3.254910 3.065642 13 C 2.792345 3.065101 3.254773 2.944746 2.506412 14 C 3.765646 3.767357 3.396798 2.881075 2.991445 15 O 4.183722 3.657749 3.116348 3.116599 3.657795 16 C 3.765908 2.991274 2.880406 3.396814 3.767651 17 O 4.563283 3.491654 3.385153 4.225067 4.747628 18 O 4.562812 4.747293 4.225014 3.385613 3.491457 19 H 2.906217 3.633134 3.984358 3.458697 2.619987 20 H 2.906388 2.619276 3.458201 3.984561 3.633782 6 7 8 9 10 6 H 0.000000 7 H 2.620979 0.000000 8 H 4.315277 2.673336 0.000000 9 H 4.395577 4.315661 2.622080 0.000000 10 H 2.690475 3.840553 3.841043 2.690746 0.000000 11 H 2.704315 4.241278 4.241655 2.704180 1.755264 12 C 3.761755 4.011850 3.537229 2.873710 3.867551 13 C 2.875387 3.538155 4.011447 3.760526 3.867594 14 C 3.291345 3.025180 3.894873 4.553103 4.784576 15 O 4.252572 3.247289 3.246668 4.252312 5.192439 16 C 4.553771 3.895178 3.024115 3.290762 4.784769 17 O 5.621902 4.699349 3.193716 3.474063 5.492611 18 O 3.474139 3.194513 4.698986 5.621319 5.492180 19 H 2.628477 4.051124 4.866795 4.343451 3.868284 20 H 4.344764 4.867238 4.050593 2.626587 3.868335 11 12 13 14 15 11 H 0.000000 12 C 2.658908 0.000000 13 C 2.658571 1.338425 0.000000 14 C 3.941693 2.280728 1.478555 0.000000 15 O 4.490360 2.306665 2.306583 1.383566 0.000000 16 C 3.942292 1.478690 2.280696 2.252890 1.383522 17 O 4.768948 2.422670 3.437525 3.379460 2.253466 18 O 4.768077 3.437757 2.422809 1.187327 2.253472 19 H 2.509455 2.191545 1.076303 2.235722 3.318568 20 H 2.510094 1.076402 2.191383 3.336684 3.318894 16 17 18 19 20 16 C 0.000000 17 O 1.187190 0.000000 18 O 3.379536 4.443813 0.000000 19 H 3.336664 4.470077 2.807610 0.000000 20 H 2.236281 2.808002 4.470270 2.722589 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3842971 1.0765820 0.8064987 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 707.7180607240 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.43D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= -0.000044 -0.000163 -0.000095 Rot= 1.000000 -0.000010 -0.000003 -0.000010 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.372348603 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.26330310D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001240735 -0.003320344 -0.000393265 2 6 0.001846290 -0.008116235 -0.000809390 3 6 -0.000178582 -0.000839507 0.000398884 4 6 0.000602568 -0.000443702 -0.000641130 5 6 0.002667002 -0.007708842 -0.001920601 6 1 0.000172360 -0.000665730 -0.000158601 7 1 0.000005607 0.000159125 -0.000013368 8 1 -0.000061277 0.000122668 0.000075831 9 1 0.000149098 -0.000680249 -0.000127704 10 1 -0.000515914 0.000009732 -0.000378735 11 1 0.000302189 0.000195180 0.000302355 12 6 -0.003543651 0.009049770 0.000702957 13 6 -0.003669547 0.009060142 0.000839426 14 6 -0.000482480 0.002183548 0.000756690 15 8 0.000729563 -0.000014663 0.000569383 16 6 -0.000246099 0.002260426 0.000448599 17 8 0.000552074 -0.000930469 0.000064546 18 8 0.000493455 -0.000936280 0.000073653 19 1 -0.000096418 0.000286849 0.000195707 20 1 0.000033028 0.000328581 0.000014764 ------------------------------------------------------------------- Cartesian Forces: Max 0.009060142 RMS 0.002456208 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000470( 1) 3 C 2 0.002406( 2) 1 -0.002062( 20) 4 C 3 0.001530( 3) 2 0.009274( 21) 1 0.008593( 38) 0 5 C 4 -0.001611( 4) 3 0.003701( 22) 2 -0.022643( 39) 0 6 H 5 0.000051( 5) 4 -0.000322( 23) 3 0.000927( 40) 0 7 H 4 0.000036( 6) 5 -0.000145( 24) 6 0.000231( 41) 0 8 H 3 0.000034( 7) 2 -0.000140( 25) 1 -0.000228( 42) 0 9 H 2 0.000042( 8) 3 -0.000318( 26) 4 -0.001164( 43) 0 10 H 1 0.000065( 9) 2 0.000781( 27) 3 0.001013( 44) 0 11 H 1 -0.000295( 10) 2 -0.000393( 28) 3 0.000573( 45) 0 12 C 2 0.021948( 11) 3 0.016876( 29) 4 -0.046377( 46) 0 13 C 12 -0.000496( 12) 2 0.029785( 30) 3 -0.001354( 47) 0 14 C 13 0.001683( 13) 12 -0.000622( 31) 2 -0.001316( 48) 0 15 O 14 0.000533( 14) 13 0.001771( 32) 12 0.000845( 49) 0 16 C 12 0.000927( 15) 13 -0.001451( 33) 14 0.001208( 50) 0 17 O 16 -0.000024( 16) 12 0.000250( 34) 13 0.001838( 51) 0 18 O 14 -0.000086( 17) 13 0.000221( 35) 12 -0.001795( 52) 0 19 H 13 -0.000088( 18) 12 -0.000173( 36) 16 0.000548( 53) 0 20 H 12 -0.000075( 19) 13 -0.000150( 37) 14 -0.000507( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.046377019 RMS 0.009162788 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 = 0.000003416 at pt 35 Maximum DWI gradient std dev = 0.030056529 at pt 58 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 = 0.30698 NET REACTION COORDINATE UP TO THIS POINT = 2.14883 # 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 -0.893637 -1.822464 -1.369080 2 6 0 -0.870734 -1.948884 0.123778 3 6 0 0.402999 -1.796560 0.555741 4 6 0 1.229898 -1.374070 -0.547204 5 6 0 0.466683 -1.265380 -1.659569 6 1 0 0.810998 -0.973042 -2.639809 7 1 0 2.276581 -1.119659 -0.472276 8 1 0 0.741742 -1.903978 1.575320 9 1 0 -1.711814 -2.261811 0.723583 10 1 0 -0.922834 -2.841219 -1.781377 11 1 0 -1.738839 -1.289038 -1.798534 12 6 0 -1.342821 0.554910 0.079845 13 6 0 -0.576948 0.947212 -0.942254 14 6 0 0.696173 1.459803 -0.390160 15 8 0 0.652776 1.282848 0.981133 16 6 0 -0.594618 0.799070 1.332619 17 8 0 -0.926840 0.662046 2.463860 18 8 0 1.621097 1.965465 -0.936031 19 1 0 -0.808401 1.032643 -1.989057 20 1 0 -2.369197 0.233273 0.093240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498376 0.000000 3 C 2.320963 1.353584 0.000000 4 C 2.320762 2.278878 1.441786 0.000000 5 C 1.498398 2.331564 2.278992 1.353391 0.000000 6 H 2.289553 3.379039 3.325084 2.171474 1.079299 7 H 3.368749 3.308850 2.241723 1.079761 2.169477 8 H 3.369065 2.170039 1.079735 2.241474 3.308771 9 H 2.289471 1.079400 2.171880 3.325155 3.379073 10 H 1.099410 2.104422 2.882926 2.882701 2.104486 11 H 1.087814 2.210042 3.222989 3.222802 2.210022 12 C 2.820117 2.548290 2.967116 3.276131 3.100536 13 C 2.820209 3.100017 3.276060 2.968014 2.549366 14 C 3.776117 3.786618 3.403613 2.887968 3.015077 15 O 4.190210 3.674266 3.118670 3.118989 3.674426 16 C 3.776377 3.014761 2.887226 3.403693 3.787017 17 O 4.567858 3.506578 3.384396 4.226558 4.760205 18 O 4.567256 4.759680 4.226344 3.384778 3.506358 19 H 2.922888 3.654786 3.993480 3.467834 2.648644 20 H 2.922621 2.647287 3.466872 3.993395 3.655204 6 7 8 9 10 6 H 0.000000 7 H 2.620617 0.000000 8 H 4.317262 2.676477 0.000000 9 H 4.397490 4.317625 2.621724 0.000000 10 H 2.689455 3.861835 3.862207 2.689429 0.000000 11 H 2.703565 4.232168 4.232531 2.703349 1.753688 12 C 3.790791 4.026051 3.553587 2.912812 3.895411 13 C 2.914698 3.554639 4.025718 3.789559 3.895635 14 C 3.315546 3.026228 3.896179 4.570474 4.801610 15 O 4.269110 3.243636 3.242966 4.268749 5.207873 16 C 4.571249 3.896530 3.025100 3.314821 4.801708 17 O 5.633919 4.696517 3.187185 3.491946 5.504082 18 O 3.491984 3.187902 4.696034 5.633159 5.503673 19 H 2.658704 4.055878 4.871496 4.362110 3.881113 20 H 4.363301 4.871702 4.054916 2.656111 3.880548 11 12 13 14 15 11 H 0.000000 12 C 2.661820 0.000000 13 C 2.661582 1.336094 0.000000 14 C 3.933056 2.279743 1.479323 0.000000 15 O 4.478948 2.307513 2.307442 1.383344 0.000000 16 C 3.933644 1.479480 2.279760 2.251816 1.383321 17 O 4.757529 2.422405 3.435893 3.378760 2.253677 18 O 4.756562 3.436056 2.422454 1.187078 2.253693 19 H 2.508430 2.189564 1.075484 2.236668 3.319589 20 H 2.508703 1.075676 2.189546 3.336847 3.319983 16 17 18 19 20 16 C 0.000000 17 O 1.186952 0.000000 18 O 3.378853 4.444114 0.000000 19 H 3.336734 4.469882 2.807398 0.000000 20 H 2.237256 2.807861 4.470161 2.722322 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3808422 1.0684910 0.8028013 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 706.4366426950 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.51D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= -0.000082 -0.000137 -0.000111 Rot= 1.000000 -0.000019 -0.000009 0.000004 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.374052006 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.25940513D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000999535 -0.003734982 -0.000732676 2 6 0.002244270 -0.007761286 -0.000854861 3 6 -0.000417148 -0.000870484 0.000266939 4 6 0.000414470 -0.000459902 -0.000866319 5 6 0.002639152 -0.007572816 -0.001409868 6 1 0.000174837 -0.000525088 -0.000241403 7 1 -0.000052301 0.000080719 -0.000010630 8 1 -0.000050086 0.000078434 -0.000010349 9 1 0.000024084 -0.000597634 -0.000033576 10 1 -0.000395851 0.000374350 -0.000145023 11 1 0.000441716 0.000043389 0.000351085 12 6 -0.002456396 0.009083459 0.000235501 13 6 -0.003708974 0.008524006 0.001980877 14 6 -0.000566396 0.002164958 0.000636489 15 8 0.000580183 0.000106338 0.000509237 16 6 -0.000367551 0.002219497 0.000380725 17 8 0.000593920 -0.000899340 0.000187282 18 8 0.000619503 -0.000879750 0.000107575 19 1 -0.000218643 0.000394479 -0.000401369 20 1 -0.000498325 0.000231652 0.000050364 ------------------------------------------------------------------- Cartesian Forces: Max 0.009083459 RMS 0.002396202 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000527( 1) 3 C 2 0.001925( 2) 1 -0.002200( 20) 4 C 3 0.001270( 3) 2 0.008463( 21) 1 0.008966( 38) 0 5 C 4 -0.001881( 4) 3 0.003211( 22) 2 -0.021493( 39) 0 6 H 5 0.000159( 5) 4 -0.000249( 23) 3 0.000828( 40) 0 7 H 4 -0.000036( 6) 5 -0.000084( 24) 6 0.000133( 41) 0 8 H 3 -0.000037( 7) 2 -0.000074( 25) 1 -0.000130( 42) 0 9 H 2 0.000162( 8) 3 -0.000258( 26) 4 -0.000950( 43) 0 10 H 1 -0.000342( 9) 2 0.000542( 27) 3 0.000717( 44) 0 11 H 1 -0.000490( 10) 2 -0.000308( 28) 3 0.000442( 45) 0 12 C 2 0.021575( 11) 3 0.016839( 29) 4 -0.045474( 46) 0 13 C 12 -0.001034( 12) 2 0.029194( 30) 3 -0.001770( 47) 0 14 C 13 0.001608( 13) 12 -0.000688( 31) 2 -0.002219( 48) 0 15 O 14 0.000468( 14) 13 0.001574( 32) 12 0.000408( 49) 0 16 C 12 0.000933( 15) 13 -0.001382( 33) 14 0.001348( 50) 0 17 O 16 0.000079( 16) 12 0.000440( 34) 13 0.001830( 51) 0 18 O 14 0.000022( 17) 13 0.000429( 35) 12 -0.001815( 52) 0 19 H 13 0.000527( 18) 12 -0.000059( 36) 16 0.000474( 53) 0 20 H 12 0.000465( 19) 13 -0.000066( 37) 14 -0.000478( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.045474173 RMS 0.008963309 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= -0.0000353672 Current lowest Hessian eigenvalue = 0.0002447045 Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003665 at pt 45 Maximum DWI gradient std dev = 0.049881695 at pt 29 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 = 0.30701 NET REACTION COORDINATE UP TO THIS POINT = 2.45584 # 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 -0.890446 -1.831020 -1.370040 2 6 0 -0.865689 -1.968031 0.121844 3 6 0 0.401950 -1.799089 0.556496 4 6 0 1.231123 -1.375473 -0.549564 5 6 0 0.473173 -1.283856 -1.663535 6 1 0 0.815306 -0.988673 -2.644021 7 1 0 2.276660 -1.117505 -0.472839 8 1 0 0.740721 -1.902434 1.576342 9 1 0 -1.708662 -2.277919 0.721170 10 1 0 -0.932353 -2.844938 -1.789724 11 1 0 -1.732105 -1.286965 -1.792615 12 6 0 -1.350151 0.577543 0.080482 13 6 0 -0.586593 0.968903 -0.938530 14 6 0 0.694791 1.465179 -0.388406 15 8 0 0.653837 1.283192 0.982128 16 6 0 -0.595390 0.804646 1.333573 17 8 0 -0.925763 0.660320 2.464288 18 8 0 1.622354 1.963831 -0.935891 19 1 0 -0.811570 1.041499 -1.989038 20 1 0 -2.373084 0.241640 0.094349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498367 0.000000 3 C 2.320097 1.350693 0.000000 4 C 2.319862 2.280029 1.445804 0.000000 5 C 1.498327 2.334143 2.280148 1.350487 0.000000 6 H 2.289577 3.381552 3.327303 2.170085 1.079602 7 H 3.368179 3.309290 2.244689 1.079621 2.167486 8 H 3.368527 2.168045 1.079598 2.244473 3.309233 9 H 2.289620 1.079735 2.170502 3.327388 3.381625 10 H 1.098144 2.104163 2.894635 2.894470 2.104378 11 H 1.087637 2.208999 3.214775 3.214612 2.209054 12 C 2.848950 2.591594 2.990790 3.297605 3.135427 13 C 2.849227 3.134943 3.297590 2.991903 2.593001 14 C 3.787019 3.805573 3.410871 2.895329 3.038464 15 O 4.197121 3.690461 3.121709 3.122153 3.690787 16 C 3.787257 3.037941 2.894472 3.411051 3.806090 17 O 4.572756 3.521204 3.383959 4.228464 4.772396 18 O 4.572039 4.771656 4.228022 3.384267 3.521016 19 H 2.939514 3.676414 4.002663 3.476554 2.676525 20 H 2.939145 2.675003 3.475481 4.002497 3.676747 6 7 8 9 10 6 H 0.000000 7 H 2.620340 0.000000 8 H 4.318795 2.678501 0.000000 9 H 4.399669 4.319145 2.621409 0.000000 10 H 2.688840 3.875045 3.875292 2.688635 0.000000 11 H 2.702438 4.223828 4.224161 2.702157 1.751254 12 C 3.816431 4.041424 3.572062 2.948334 3.922448 13 C 2.950614 3.573259 4.041154 3.815167 3.922941 14 C 3.335223 3.029801 3.899124 4.584597 4.815434 15 O 4.282102 3.242504 3.241736 4.281473 5.219255 16 C 4.585554 3.899546 3.028599 3.334159 4.815391 17 O 5.643165 4.694986 3.183288 3.504945 5.512122 18 O 3.505184 3.183892 4.694316 5.642160 5.511790 19 H 2.682783 4.061689 4.877323 4.378188 3.893418 20 H 4.379288 4.877407 4.060682 2.680026 3.892609 11 12 13 14 15 11 H 0.000000 12 C 2.670350 0.000000 13 C 2.670318 1.332129 0.000000 14 C 3.928858 2.278057 1.480160 0.000000 15 O 4.471870 2.308002 2.307893 1.383170 0.000000 16 C 3.929378 1.480364 2.278050 2.250796 1.383144 17 O 4.750087 2.422703 3.433574 3.378144 2.253865 18 O 4.749110 3.433743 2.422671 1.186914 2.253905 19 H 2.511516 2.188204 1.076778 2.238448 3.321695 20 H 2.511597 1.076761 2.187990 3.337957 3.321932 16 17 18 19 20 16 C 0.000000 17 O 1.186799 0.000000 18 O 3.378249 4.444463 0.000000 19 H 3.338050 4.471068 2.807811 0.000000 20 H 2.238939 2.808316 4.471113 2.723710 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3776012 1.0603908 0.7990680 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 705.2024237131 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.58D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= -0.000035 -0.000122 -0.000073 Rot= 1.000000 -0.000004 -0.000003 -0.000011 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.375669361 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.25413703D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001403234 -0.003808767 -0.000429274 2 6 0.001247234 -0.006895952 -0.000840384 3 6 0.000469994 -0.000956052 0.000110856 4 6 0.000619593 -0.000901887 -0.000102676 5 6 0.001943452 -0.006501157 -0.001901651 6 1 0.000164599 -0.000779007 -0.000091756 7 1 0.000037327 0.000176831 -0.000007791 8 1 -0.000046988 0.000132985 0.000108933 9 1 0.000250773 -0.000733486 -0.000200585 10 1 -0.000556674 -0.000339899 -0.000544314 11 1 0.000245271 0.000255747 0.000276589 12 6 -0.003847277 0.007757561 0.001490595 13 6 -0.002630883 0.008383184 -0.000207570 14 6 -0.000482630 0.002346171 0.000677137 15 8 0.000465294 0.000200197 0.000458589 16 6 -0.000382239 0.002365406 0.000514203 17 8 0.000621973 -0.000918432 0.000058730 18 8 0.000529988 -0.000973780 0.000149783 19 1 -0.000173473 0.000528105 0.000466502 20 1 0.000121431 0.000662233 0.000014086 ------------------------------------------------------------------- Cartesian Forces: Max 0.008383184 RMS 0.002203560 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000697( 1) 3 C 2 0.002497( 2) 1 -0.002302( 20) 4 C 3 0.000848( 3) 2 0.007654( 21) 1 0.010355( 38) 0 5 C 4 -0.001043( 4) 3 0.002769( 22) 2 -0.019897( 39) 0 6 H 5 -0.000039( 5) 4 -0.000370( 23) 3 0.001065( 40) 0 7 H 4 0.000071( 6) 5 -0.000146( 24) 6 0.000251( 41) 0 8 H 3 0.000068( 7) 2 -0.000130( 25) 1 -0.000253( 42) 0 9 H 2 -0.000058( 8) 3 -0.000367( 26) 4 -0.001314( 43) 0 10 H 1 0.000444( 9) 2 0.000890( 27) 3 0.001151( 44) 0 11 H 1 -0.000213( 10) 2 -0.000417( 28) 3 0.000625( 45) 0 12 C 2 0.020949( 11) 3 0.015911( 29) 4 -0.044176( 46) 0 13 C 12 0.000578( 12) 2 0.028234( 30) 3 -0.001837( 47) 0 14 C 13 0.001602( 13) 12 -0.000922( 31) 2 -0.002113( 48) 0 15 O 14 0.000413( 14) 13 0.001422( 32) 12 0.000071( 49) 0 16 C 12 0.000977( 15) 13 -0.001490( 33) 14 0.001032( 50) 0 17 O 16 -0.000051( 16) 12 0.000393( 34) 13 0.001869( 51) 0 18 O 14 -0.000109( 17) 13 0.000392( 35) 12 -0.001875( 52) 0 19 H 13 -0.000261( 18) 12 -0.000366( 36) 16 0.001055( 53) 0 20 H 12 -0.000205( 19) 13 -0.000329( 37) 14 -0.001003( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.044175980 RMS 0.008668730 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 = 0.000003539 at pt 31 Maximum DWI gradient std dev = 0.070151098 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890390 -1.831586 -1.370213 2 6 0 -0.865983 -1.967735 0.121701 3 6 0 0.402488 -1.799058 0.556422 4 6 0 1.231232 -1.375662 -0.549065 5 6 0 0.472800 -1.283540 -1.663622 6 1 0 0.815941 -0.991627 -2.644483 7 1 0 2.276625 -1.116498 -0.472590 8 1 0 0.740599 -1.901476 1.576716 9 1 0 -1.707856 -2.280803 0.720452 10 1 0 -0.935136 -2.845312 -1.791981 11 1 0 -1.731452 -1.285015 -1.791423 12 6 0 -1.350485 0.577014 0.081097 13 6 0 -0.585964 0.968784 -0.939202 14 6 0 0.694757 1.465396 -0.388415 15 8 0 0.653793 1.283166 0.982079 16 6 0 -0.595487 0.804843 1.333632 17 8 0 -0.925725 0.660310 2.464272 18 8 0 1.622355 1.963794 -0.935867 19 1 0 -0.812855 1.044641 -1.987846 20 1 0 -2.373577 0.244994 0.094511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498312 0.000000 3 C 2.320456 1.351463 0.000000 4 C 2.320223 2.280085 1.445055 0.000000 5 C 1.498242 2.334061 2.280197 1.351275 0.000000 6 H 2.289293 3.381335 3.326963 2.170421 1.079374 7 H 3.368540 3.309648 2.244359 1.079750 2.168005 8 H 3.368887 2.168540 1.079726 2.244136 3.309585 9 H 2.289307 1.079474 2.170837 3.327039 3.381361 10 H 1.098877 2.106443 2.898082 2.897906 2.106630 11 H 1.087907 2.207982 3.214080 3.213902 2.207954 12 C 2.849446 2.590779 2.990747 3.297774 3.135295 13 C 2.849653 3.134816 3.297708 2.991795 2.592052 14 C 3.787705 3.805590 3.410982 2.895726 3.038432 15 O 4.197554 3.690301 3.121609 3.122051 3.690592 16 C 3.787942 3.037949 2.894876 3.411166 3.806063 17 O 4.573190 3.521055 3.384159 4.228220 4.772205 18 O 4.572467 4.771498 4.227772 3.384459 3.520836 19 H 2.942816 3.677964 4.004620 3.479404 2.679264 20 H 2.942353 2.677638 3.478224 4.004418 3.678221 6 7 8 9 10 6 H 0.000000 7 H 2.620365 0.000000 8 H 4.318799 2.678661 0.000000 9 H 4.399353 4.319148 2.621451 0.000000 10 H 2.688713 3.878788 3.879051 2.688510 0.000000 11 H 2.702406 4.222843 4.223200 2.702159 1.751755 12 C 3.818746 4.041099 3.571053 2.950187 3.923423 13 C 2.952378 3.572191 4.040793 3.817448 3.923835 14 C 3.337887 3.029121 3.898676 4.586517 4.817546 15 O 4.284032 3.241610 3.240844 4.283422 5.221535 16 C 4.587465 3.899105 3.027933 3.336849 4.817515 17 O 5.644615 4.694385 3.182316 3.507532 5.514088 18 O 3.507732 3.182906 4.693706 5.643607 5.513727 19 H 2.688966 4.063423 4.878414 4.381150 3.896800 20 H 4.382276 4.878488 4.062309 2.686007 3.895889 11 12 13 14 15 11 H 0.000000 12 C 2.668074 0.000000 13 C 2.667964 1.333787 0.000000 14 C 3.926790 2.278745 1.479944 0.000000 15 O 4.469592 2.308149 2.308063 1.383163 0.000000 16 C 3.927327 1.480126 2.278759 2.250890 1.383142 17 O 4.748097 2.422165 3.434273 3.378158 2.253824 18 O 4.747079 3.434408 2.422133 1.186820 2.253860 19 H 2.511912 2.188206 1.075587 2.237880 3.320904 20 H 2.511971 1.075701 2.188148 3.337255 3.321226 16 17 18 19 20 16 C 0.000000 17 O 1.186716 0.000000 18 O 3.378257 4.444405 0.000000 19 H 3.337210 4.470101 2.807445 0.000000 20 H 2.238405 2.807941 4.470282 2.722406 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3775155 1.0602794 0.7990209 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 705.1665279419 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.59D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= -0.000029 0.000031 -0.000010 Rot= 1.000000 -0.000009 -0.000006 0.000012 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.375675343 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.25297792D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001082668 -0.003778761 -0.000655706 2 6 0.002002322 -0.007097361 -0.000835097 3 6 -0.000272773 -0.000973527 0.000240212 4 6 0.000467042 -0.000602064 -0.000795926 5 6 0.002324063 -0.006910374 -0.001335074 6 1 0.000164606 -0.000567142 -0.000196648 7 1 -0.000032570 0.000095331 -0.000000822 8 1 -0.000036569 0.000091664 0.000011163 9 1 0.000075389 -0.000609651 -0.000068376 10 1 -0.000399403 0.000113027 -0.000250956 11 1 0.000312832 0.000100908 0.000275857 12 6 -0.002204320 0.008573961 0.000132393 13 6 -0.003532282 0.007924104 0.001933788 14 6 -0.000569990 0.002128512 0.000626626 15 8 0.000451083 0.000220911 0.000455363 16 6 -0.000377381 0.002197081 0.000369383 17 8 0.000599413 -0.000869405 0.000304361 18 8 0.000734776 -0.000808227 0.000103994 19 1 -0.000236124 0.000472689 -0.000382833 20 1 -0.000552782 0.000298324 0.000068298 ------------------------------------------------------------------- Cartesian Forces: Max 0.008573961 RMS 0.002239226 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000631( 1) 3 C 2 0.001891( 2) 1 -0.002165( 20) 4 C 3 0.001117( 3) 2 0.007655( 21) 1 0.009534( 38) 0 5 C 4 -0.001667( 4) 3 0.002775( 22) 2 -0.019901( 39) 0 6 H 5 0.000105( 5) 4 -0.000267( 23) 3 0.000857( 40) 0 7 H 4 -0.000013( 6) 5 -0.000075( 24) 6 0.000155( 41) 0 8 H 3 -0.000014( 7) 2 -0.000059( 25) 1 -0.000157( 42) 0 9 H 2 0.000108( 8) 3 -0.000278( 26) 4 -0.001001( 43) 0 10 H 1 -0.000062( 9) 2 0.000587( 27) 3 0.000767( 44) 0 11 H 1 -0.000330( 10) 2 -0.000297( 28) 3 0.000428( 45) 0 12 C 2 0.020724( 11) 3 0.016024( 29) 4 -0.043613( 46) 0 13 C 12 -0.000988( 12) 2 0.027909( 30) 3 -0.001994( 47) 0 14 C 13 0.001634( 13) 12 -0.000758( 31) 2 -0.002592( 48) 0 15 O 14 0.000409( 14) 13 0.001416( 32) 12 0.000009( 49) 0 16 C 12 0.001022( 15) 13 -0.001338( 33) 14 0.001244( 50) 0 17 O 16 0.000187( 16) 12 0.000555( 34) 13 0.001798( 51) 0 18 O 14 0.000144( 17) 13 0.000557( 35) 12 -0.001806( 52) 0 19 H 13 0.000533( 18) 12 -0.000071( 36) 16 0.000606( 53) 0 20 H 12 0.000510( 19) 13 -0.000072( 37) 14 -0.000600( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.043612844 RMS 0.008570353 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000069168 Magnitude of corrector gradient = 0.0170600237 Magnitude of analytic gradient = 0.0173449706 Magnitude of difference = 0.0021166190 Angle between gradients (degrees)= 6.9902 Pt 19 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003741 at pt 34 Maximum DWI gradient std dev = 0.030112131 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890397 -1.831411 -1.370150 2 6 0 -0.865778 -1.967857 0.121784 3 6 0 0.402228 -1.799106 0.556409 4 6 0 1.231146 -1.375621 -0.549312 5 6 0 0.472995 -1.283682 -1.663515 6 1 0 0.815455 -0.989419 -2.644077 7 1 0 2.276611 -1.117176 -0.472688 8 1 0 0.740732 -1.902075 1.576422 9 1 0 -1.708410 -2.278612 0.720973 10 1 0 -0.933228 -2.845055 -1.790446 11 1 0 -1.731701 -1.286338 -1.792090 12 6 0 -1.350265 0.577418 0.080802 13 6 0 -0.586291 0.968932 -0.938762 14 6 0 0.694764 1.465309 -0.388421 15 8 0 0.653802 1.283176 0.982091 16 6 0 -0.595457 0.804767 1.333604 17 8 0 -0.925740 0.660308 2.464267 18 8 0 1.622347 1.963795 -0.935880 19 1 0 -0.812250 1.043097 -1.988728 20 1 0 -2.373620 0.243260 0.094453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498363 0.000000 3 C 2.320249 1.351005 0.000000 4 C 2.320014 2.279957 1.445359 0.000000 5 C 1.498302 2.334031 2.280073 1.350812 0.000000 6 H 2.289491 3.381401 3.327080 2.170252 1.079523 7 H 3.368310 3.309330 2.244411 1.079659 2.167677 8 H 3.368659 2.168219 1.079636 2.244193 3.309272 9 H 2.289526 1.079641 2.170668 3.327161 3.381449 10 H 1.098161 2.104911 2.895718 2.895543 2.105104 11 H 1.087626 2.208440 3.214348 3.214177 2.208444 12 C 2.849421 2.591299 2.990869 3.297740 3.135381 13 C 2.849649 3.134900 3.297687 2.991935 2.592609 14 C 3.787466 3.805552 3.410966 2.895596 3.038421 15 O 4.197409 3.690320 3.121691 3.122134 3.690621 16 C 3.787705 3.037930 2.894747 3.411149 3.806038 17 O 4.573037 3.521089 3.384101 4.228335 4.772226 18 O 4.572315 4.771510 4.227889 3.384401 3.520876 19 H 2.941351 3.677359 4.003848 3.478158 2.677969 20 H 2.940965 2.676447 3.477067 4.003691 3.677665 6 7 8 9 10 6 H 0.000000 7 H 2.620349 0.000000 8 H 4.318696 2.678403 0.000000 9 H 4.399485 4.319045 2.621425 0.000000 10 H 2.688860 3.876225 3.876487 2.688677 0.000000 11 H 2.702229 4.223270 4.223616 2.701969 1.751331 12 C 3.817104 4.041316 3.571698 2.948727 3.922857 13 C 2.950953 3.572853 4.041018 3.815811 3.923293 14 C 3.335901 3.029616 3.898974 4.585078 4.816147 15 O 4.282512 3.242157 3.241390 4.281887 5.219954 16 C 4.586035 3.899401 3.028424 3.334847 4.816116 17 O 5.643450 4.694700 3.182955 3.505552 5.512731 18 O 3.505778 3.183550 4.694024 5.642439 5.512376 19 H 2.685149 4.062785 4.878123 4.379421 3.895084 20 H 4.380552 4.878226 4.061758 2.682325 3.894260 11 12 13 14 15 11 H 0.000000 12 C 2.669608 0.000000 13 C 2.669528 1.332836 0.000000 14 C 3.928051 2.278303 1.479989 0.000000 15 O 4.470918 2.307964 2.307868 1.383168 0.000000 16 C 3.928579 1.480181 2.278307 2.250856 1.383142 17 O 4.749272 2.422394 3.433814 3.378148 2.253833 18 O 4.748273 3.433963 2.422362 1.186849 2.253871 19 H 2.512036 2.188440 1.076562 2.238378 3.321552 20 H 2.512126 1.076617 2.188305 3.337896 3.321838 16 17 18 19 20 16 C 0.000000 17 O 1.186741 0.000000 18 O 3.378247 4.444415 0.000000 19 H 3.337917 4.470857 2.807746 0.000000 20 H 2.238894 2.808256 4.470970 2.723464 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3775835 1.0603335 0.7990494 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 705.1908239340 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.59D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= 0.000021 0.000015 0.000022 Rot= 1.000000 0.000006 0.000003 -0.000007 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.375675444 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.25365900D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001343445 -0.003629007 -0.000401616 2 6 0.001524725 -0.006975769 -0.000828497 3 6 0.000123345 -0.000987538 0.000226574 4 6 0.000601070 -0.000755091 -0.000448332 5 6 0.002105845 -0.006653481 -0.001696635 6 1 0.000169146 -0.000714579 -0.000128833 7 1 0.000018644 0.000151106 -0.000004481 8 1 -0.000041277 0.000119485 0.000080552 9 1 0.000192655 -0.000702243 -0.000152838 10 1 -0.000510329 -0.000306738 -0.000495669 11 1 0.000207858 0.000219909 0.000239321 12 6 -0.003386534 0.008026534 0.000872613 13 6 -0.003102220 0.008189300 0.000479419 14 6 -0.000520805 0.002231529 0.000692001 15 8 0.000477521 0.000217844 0.000473571 16 6 -0.000342455 0.002293835 0.000440934 17 8 0.000598507 -0.000899379 0.000206653 18 8 0.000654372 -0.000878696 0.000108247 19 1 -0.000154947 0.000484302 0.000303066 20 1 0.000041435 0.000568679 0.000033951 ------------------------------------------------------------------- Cartesian Forces: Max 0.008189300 RMS 0.002202059 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000658( 1) 3 C 2 0.002269( 2) 1 -0.002251( 20) 4 C 3 0.001066( 3) 2 0.007722( 21) 1 0.009957( 38) 0 5 C 4 -0.001290( 4) 3 0.002830( 22) 2 -0.019955( 39) 0 6 H 5 0.000011( 5) 4 -0.000344( 23) 3 0.001006( 40) 0 7 H 4 0.000048( 6) 5 -0.000122( 24) 6 0.000220( 41) 0 8 H 3 0.000045( 7) 2 -0.000105( 25) 1 -0.000223( 42) 0 9 H 2 0.000003( 8) 3 -0.000348( 26) 4 -0.001223( 43) 0 10 H 1 0.000402( 9) 2 0.000812( 27) 3 0.001054( 44) 0 11 H 1 -0.000182( 10) 2 -0.000364( 28) 3 0.000535( 45) 0 12 C 2 0.020827( 11) 3 0.015802( 29) 4 -0.043926( 46) 0 13 C 12 -0.000087( 12) 2 0.028057( 30) 3 -0.001863( 47) 0 14 C 13 0.001677( 13) 12 -0.000817( 31) 2 -0.002147( 48) 0 15 O 14 0.000426( 14) 13 0.001476( 32) 12 0.000046( 49) 0 16 C 12 0.001033( 15) 13 -0.001426( 33) 14 0.001041( 50) 0 17 O 16 0.000096( 16) 12 0.000461( 34) 13 0.001835( 51) 0 18 O 14 0.000048( 17) 13 0.000463( 35) 12 -0.001842( 52) 0 19 H 13 -0.000125( 18) 12 -0.000264( 36) 16 0.000912( 53) 0 20 H 12 -0.000114( 19) 13 -0.000245( 37) 14 -0.000884( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.043925763 RMS 0.008618363 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000026875 Magnitude of corrector gradient = 0.0172476795 Magnitude of analytic gradient = 0.0170570734 Magnitude of difference = 0.0012405264 Angle between gradients (degrees)= 4.0956 Pt 19 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004043 at pt 32 Maximum DWI gradient std dev = 0.052308994 at pt 59 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 = 0.30676 NET REACTION COORDINATE UP TO THIS POINT = 2.76260 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887253 -1.841734 -1.371785 2 6 0 -0.861677 -1.985930 0.119294 3 6 0 0.402745 -1.801532 0.557052 4 6 0 1.232771 -1.377495 -0.550284 5 6 0 0.478166 -1.301053 -1.667716 6 1 0 0.822268 -1.016984 -2.650294 7 1 0 2.276518 -1.111171 -0.472448 8 1 0 0.739191 -1.896876 1.578842 9 1 0 -1.702079 -2.306446 0.715702 10 1 0 -0.953580 -2.850038 -1.807486 11 1 0 -1.723174 -1.276772 -1.782023 12 6 0 -1.358363 0.597954 0.082921 13 6 0 -0.594098 0.989574 -0.937011 14 6 0 0.693343 1.471361 -0.386659 15 8 0 0.654609 1.283766 0.982986 16 6 0 -0.596507 0.810958 1.334808 17 8 0 -0.924454 0.658637 2.464899 18 8 0 1.623850 1.962206 -0.935553 19 1 0 -0.819322 1.062380 -1.984773 20 1 0 -2.378978 0.262722 0.096340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498254 0.000000 3 C 2.320802 1.350703 0.000000 4 C 2.320535 2.281499 1.447391 0.000000 5 C 1.498091 2.336159 2.281613 1.350528 0.000000 6 H 2.288506 3.383067 3.328450 2.169913 1.079148 7 H 3.369269 3.311137 2.246662 1.079997 2.167669 8 H 3.369653 2.168176 1.079973 2.246454 3.311084 9 H 2.288559 1.079216 2.170344 3.328515 3.383040 10 H 1.100415 2.113672 2.920620 2.920457 2.113950 11 H 1.089147 2.204561 3.204087 3.203894 2.204439 12 C 2.879269 2.631440 3.013940 3.319234 3.169194 13 C 2.879456 3.168754 3.319064 3.014966 2.632612 14 C 3.800705 3.824518 3.418606 2.904090 3.061648 15 O 4.206071 3.706211 3.124727 3.125300 3.706568 16 C 3.800915 3.061106 2.903190 3.418940 3.825005 17 O 4.579671 3.535468 3.384342 4.229749 4.783955 18 O 4.578853 4.783130 4.229030 3.384520 3.535183 19 H 2.968880 3.704199 4.019492 3.495974 2.714741 20 H 2.968058 2.712778 3.494479 4.019100 3.704127 6 7 8 9 10 6 H 0.000000 7 H 2.620443 0.000000 8 H 4.320497 2.681137 0.000000 9 H 4.400564 4.320835 2.621556 0.000000 10 H 2.687759 3.903782 3.903999 2.687419 0.000000 11 H 2.701974 4.211881 4.212265 2.701722 1.751597 12 C 3.851446 4.054861 3.586319 2.992339 3.952991 13 C 2.994612 3.587392 4.054475 3.850043 3.953426 14 C 3.366382 3.030392 3.900041 4.607068 4.837933 15 O 4.303753 3.237994 3.237079 4.302911 5.240357 16 C 4.608181 3.900644 3.029192 3.365084 4.837810 17 O 5.658970 4.691103 3.175446 3.529321 5.528555 18 O 3.529652 3.175861 4.690130 5.657724 5.528211 19 H 2.731573 4.073779 4.887280 4.406905 3.918734 20 H 4.407905 4.887202 4.072426 2.728081 3.917345 11 12 13 14 15 11 H 0.000000 12 C 2.669400 0.000000 13 C 2.669303 1.333315 0.000000 14 C 3.916482 2.278781 1.480713 0.000000 15 O 4.455949 2.309223 2.309157 1.382976 0.000000 16 C 3.916967 1.480884 2.278832 2.250177 1.382974 17 O 4.734987 2.421937 3.433897 3.377746 2.253950 18 O 4.733927 3.433958 2.421840 1.186616 2.253997 19 H 2.515887 2.186690 1.074166 2.238166 3.321006 20 H 2.515625 1.074344 2.186762 3.336653 3.321343 16 17 18 19 20 16 C 0.000000 17 O 1.186531 0.000000 18 O 3.377854 4.444797 0.000000 19 H 3.336537 4.469188 2.807070 0.000000 20 H 2.238653 2.807571 4.469417 2.720848 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3740850 1.0518287 0.7950864 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 703.8211893238 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.68D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= -0.000141 -0.000054 -0.000127 Rot= 1.000000 -0.000039 -0.000024 0.000034 Ang= -0.01 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.377160316 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.24423497D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000375906 -0.004282671 -0.001359325 2 6 0.002739014 -0.006708869 -0.000832076 3 6 -0.000962123 -0.000965284 0.000149720 4 6 0.000123499 -0.000367906 -0.001391599 5 6 0.002466060 -0.006834101 -0.000530118 6 1 0.000128530 -0.000196297 -0.000266717 7 1 -0.000152792 -0.000053582 -0.000008365 8 1 -0.000030949 0.000004092 -0.000158223 9 1 -0.000130944 -0.000322196 0.000099081 10 1 -0.000047465 0.001103538 0.000388308 11 1 0.000648765 -0.000295315 0.000385329 12 6 -0.000142345 0.008839074 -0.000800450 13 6 -0.003738690 0.007036441 0.004077937 14 6 -0.000605529 0.001869052 0.000406592 15 8 0.000272690 0.000318731 0.000359173 16 6 -0.000496496 0.001913346 0.000253252 17 8 0.000621462 -0.000744068 0.000417323 18 8 0.000817053 -0.000666721 0.000159374 19 1 -0.000371574 0.000457940 -0.001469482 20 1 -0.001514072 -0.000105207 0.000120267 ------------------------------------------------------------------- Cartesian Forces: Max 0.008839074 RMS 0.002262714 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000586( 1) 3 C 2 0.000858( 2) 1 -0.002413( 20) 4 C 3 0.000967( 3) 2 0.006356( 21) 1 0.009167( 38) 0 5 C 4 -0.002224( 4) 3 0.002186( 22) 2 -0.017926( 39) 0 6 H 5 0.000242( 5) 4 -0.000094( 23) 3 0.000467( 40) 0 7 H 4 -0.000161( 6) 5 0.000017( 24) 6 -0.000035( 41) 0 8 H 3 -0.000159( 7) 2 0.000038( 25) 1 0.000035( 42) 0 9 H 2 0.000262( 8) 3 -0.000126( 26) 4 -0.000407( 43) 0 10 H 1 -0.001169( 9) 2 -0.000070( 27) 3 -0.000087( 44) 0 11 H 1 -0.000809( 10) 2 -0.000064( 28) 3 0.000061( 45) 0 12 C 2 0.019434( 11) 3 0.015177( 29) 4 -0.040729( 46) 0 13 C 12 -0.002140( 12) 2 0.025995( 30) 3 -0.002477( 47) 0 14 C 13 0.001417( 13) 12 -0.000789( 31) 2 -0.003710( 48) 0 15 O 14 0.000311( 14) 13 0.001114( 32) 12 -0.000408( 49) 0 16 C 12 0.000932( 15) 13 -0.001211( 33) 14 0.001542( 50) 0 17 O 16 0.000279( 16) 12 0.000787( 34) 13 0.001630( 51) 0 18 O 14 0.000248( 17) 13 0.000802( 35) 12 -0.001661( 52) 0 19 H 13 0.001578( 18) 12 0.000222( 36) 16 0.000129( 53) 0 20 H 12 0.001515( 19) 13 0.000181( 37) 14 -0.000190( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.040729134 RMS 0.007997322 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= -0.0008874708 Current lowest Hessian eigenvalue = 0.0002449464 Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008005 at pt 26 Maximum DWI gradient std dev = 0.173142940 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887270 -1.841519 -1.371706 2 6 0 -0.861120 -1.986237 0.119474 3 6 0 0.402010 -1.801740 0.556948 4 6 0 1.232484 -1.377450 -0.550999 5 6 0 0.478645 -1.301458 -1.667411 6 1 0 0.821056 -1.011347 -2.649264 7 1 0 2.276397 -1.113171 -0.472777 8 1 0 0.739538 -1.898649 1.577906 9 1 0 -1.703485 -2.300845 0.717086 10 1 0 -0.947779 -2.849132 -1.802792 11 1 0 -1.723577 -1.280961 -1.783849 12 6 0 -1.357811 0.599073 0.082214 13 6 0 -0.594933 0.990047 -0.935869 14 6 0 0.693330 1.471128 -0.386726 15 8 0 0.654614 1.283730 0.982975 16 6 0 -0.596477 0.810744 1.334707 17 8 0 -0.924494 0.658591 2.464853 18 8 0 1.623814 1.962159 -0.935614 19 1 0 -0.817980 1.058975 -1.987130 20 1 0 -2.379440 0.258813 0.096314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498414 0.000000 3 C 2.320244 1.349415 0.000000 4 C 2.319974 2.281083 1.448191 0.000000 5 C 1.498276 2.335990 2.281212 1.349230 0.000000 6 H 2.289043 3.383199 3.328681 2.169336 1.079558 7 H 3.368583 3.310139 2.246727 1.079683 2.166683 8 H 3.368973 2.167211 1.079663 2.246527 3.310103 9 H 2.289157 1.079675 2.169761 3.328756 3.383237 10 H 1.097625 2.108840 2.913303 2.913140 2.109101 11 H 1.087886 2.205421 3.204475 3.204298 2.205393 12 C 2.879546 2.632854 3.014340 3.319222 3.169507 13 C 2.879789 3.169049 3.319108 3.015397 2.634145 14 C 3.800278 3.824386 3.418633 2.903802 3.061613 15 O 4.205843 3.706180 3.124969 3.125522 3.706576 16 C 3.800491 3.061034 2.902922 3.418944 3.824917 17 O 4.579423 3.535524 3.384219 4.230057 4.783951 18 O 4.578612 4.783089 4.229360 3.384384 3.535270 19 H 2.965875 3.703101 4.018009 3.493285 2.712028 20 H 2.965307 2.710365 3.492066 4.017756 3.703217 6 7 8 9 10 6 H 0.000000 7 H 2.620206 0.000000 8 H 4.320060 2.680338 0.000000 9 H 4.400957 4.320394 2.621285 0.000000 10 H 2.687516 3.895871 3.896098 2.687284 0.000000 11 H 2.701257 4.212701 4.213059 2.700971 1.749680 12 C 3.847322 4.055522 3.588117 2.988659 3.951138 13 C 2.991041 3.589223 4.055175 3.845923 3.951627 14 C 3.361261 3.031849 3.900937 4.603359 4.833542 15 O 4.299796 3.239526 3.238625 4.298897 5.235333 16 C 4.604502 3.901519 3.030658 3.359897 4.833426 17 O 5.655955 4.691962 3.177286 3.524170 5.524261 18 O 3.524594 3.177694 4.691009 5.654692 5.523913 19 H 2.722332 4.072671 4.887011 4.402873 3.914604 20 H 4.403939 4.887026 4.071582 2.719214 3.913512 11 12 13 14 15 11 H 0.000000 12 C 2.674043 0.000000 13 C 2.674020 1.330915 0.000000 14 C 3.920126 2.277623 1.480750 0.000000 15 O 4.459680 2.308675 2.308589 1.383003 0.000000 16 C 3.920583 1.480936 2.277645 2.250121 1.382990 17 O 4.738339 2.422452 3.432693 3.377732 2.253962 18 O 4.737336 3.432792 2.422363 1.186672 2.254018 19 H 2.517286 2.187490 1.076871 2.239469 3.322736 20 H 2.517156 1.076894 2.187366 3.338406 3.322967 16 17 18 19 20 16 C 0.000000 17 O 1.186581 0.000000 18 O 3.377841 4.444811 0.000000 19 H 3.338455 4.471220 2.807808 0.000000 20 H 2.239911 2.808321 4.471276 2.723813 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3742775 1.0519468 0.7951445 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 703.8883285061 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.67D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= 0.000033 -0.000024 0.000014 Rot= 1.000000 0.000016 0.000007 -0.000018 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.377186203 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.24573674D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001376267 -0.003566841 -0.000335790 2 6 0.001358054 -0.006384950 -0.000824742 3 6 0.000189165 -0.000967485 0.000095761 4 6 0.000486281 -0.000793415 -0.000370889 5 6 0.001838766 -0.006110558 -0.001577508 6 1 0.000131223 -0.000579811 -0.000079977 7 1 0.000029660 0.000111517 -0.000014424 8 1 -0.000030937 0.000077682 0.000073508 9 1 0.000181162 -0.000553331 -0.000131375 10 1 -0.000423963 -0.000493595 -0.000502231 11 1 0.000119351 0.000186278 0.000162832 12 6 -0.003350730 0.007344939 0.001074721 13 6 -0.002680784 0.007688780 0.000156322 14 6 -0.000464741 0.002125325 0.000620923 15 8 0.000348913 0.000305380 0.000408434 16 6 -0.000356539 0.002172278 0.000446104 17 8 0.000606945 -0.000821584 0.000192345 18 8 0.000632195 -0.000830730 0.000153708 19 1 -0.000137197 0.000468610 0.000431344 20 1 0.000146911 0.000621511 0.000020933 ------------------------------------------------------------------- Cartesian Forces: Max 0.007688780 RMS 0.002045068 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000675( 1) 3 C 2 0.001980( 2) 1 -0.002558( 20) 4 C 3 0.000827( 3) 2 0.006553( 21) 1 0.010288( 38) 0 5 C 4 -0.001115( 4) 3 0.002343( 22) 2 -0.018006( 39) 0 6 H 5 -0.000015( 5) 4 -0.000284( 23) 3 0.000834( 40) 0 7 H 4 0.000050( 6) 5 -0.000110( 24) 6 0.000150( 41) 0 8 H 3 0.000048( 7) 2 -0.000089( 25) 1 -0.000151( 42) 0 9 H 2 -0.000026( 8) 3 -0.000296( 26) 4 -0.000976( 43) 0 10 H 1 0.000588( 9) 2 0.000703( 27) 3 0.000915( 44) 0 11 H 1 -0.000091( 10) 2 -0.000280( 28) 3 0.000405( 45) 0 12 C 2 0.019605( 11) 3 0.014439( 29) 4 -0.041379( 46) 0 13 C 12 0.000186( 12) 2 0.026258( 30) 3 -0.002109( 47) 0 14 C 13 0.001578( 13) 12 -0.000960( 31) 2 -0.002442( 48) 0 15 O 14 0.000358( 14) 13 0.001282( 32) 12 -0.000292( 49) 0 16 C 12 0.001011( 15) 13 -0.001466( 33) 14 0.000971( 50) 0 17 O 16 0.000074( 16) 12 0.000540( 34) 13 0.001720( 51) 0 18 O 14 0.000033( 17) 13 0.000553( 35) 12 -0.001749( 52) 0 19 H 13 -0.000253( 18) 12 -0.000302( 36) 16 0.000941( 53) 0 20 H 12 -0.000225( 19) 13 -0.000291( 37) 14 -0.000939( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.041378631 RMS 0.008071622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000127837 Magnitude of corrector gradient = 0.0165137879 Magnitude of analytic gradient = 0.0158410273 Magnitude of difference = 0.0024983491 Angle between gradients (degrees)= 8.5313 Pt 20 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007333 at pt 31 Maximum DWI gradient std dev = 0.112584792 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887235 -1.841875 -1.371820 2 6 0 -0.861355 -1.986099 0.119354 3 6 0 0.402394 -1.801699 0.556939 4 6 0 1.232594 -1.377546 -0.550645 5 6 0 0.478406 -1.301315 -1.667530 6 1 0 0.821441 -1.013163 -2.649611 7 1 0 2.276406 -1.112403 -0.472605 8 1 0 0.739430 -1.897945 1.578227 9 1 0 -1.703050 -2.302648 0.716635 10 1 0 -0.950389 -2.849550 -1.804902 11 1 0 -1.723204 -1.279198 -1.782938 12 6 0 -1.358066 0.598569 0.082635 13 6 0 -0.594475 0.989883 -0.936405 14 6 0 0.693311 1.471263 -0.386728 15 8 0 0.654597 1.283701 0.982950 16 6 0 -0.596535 0.810862 1.334747 17 8 0 -0.924466 0.658579 2.464858 18 8 0 1.623830 1.962143 -0.935595 19 1 0 -0.818994 1.061258 -1.986178 20 1 0 -2.379743 0.261394 0.096347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498355 0.000000 3 C 2.320532 1.350017 0.000000 4 C 2.320260 2.281197 1.447715 0.000000 5 C 1.498207 2.335988 2.281320 1.349831 0.000000 6 H 2.288905 3.383130 3.328565 2.169673 1.079438 7 H 3.368879 3.310484 2.246555 1.079784 2.167104 8 H 3.369267 2.167624 1.079762 2.246357 3.310444 9 H 2.288997 1.079536 2.170103 3.328636 3.383143 10 H 1.098617 2.110980 2.916558 2.916398 2.111246 11 H 1.088332 2.204815 3.204091 3.203898 2.204743 12 C 2.879737 2.632220 3.014212 3.319276 3.169427 13 C 2.879956 3.168962 3.319149 3.015246 2.633478 14 C 3.800712 3.824456 3.418687 2.904033 3.061671 15 O 4.206116 3.706144 3.124866 3.125417 3.706534 16 C 3.800924 3.061096 2.903157 3.418998 3.824978 17 O 4.579710 3.535491 3.384329 4.229890 4.783917 18 O 4.578896 4.783061 4.229192 3.384490 3.535234 19 H 2.968210 3.704247 4.019422 3.495359 2.714136 20 H 2.967631 2.712427 3.494107 4.019167 3.704367 6 7 8 9 10 6 H 0.000000 7 H 2.620329 0.000000 8 H 4.320206 2.680538 0.000000 9 H 4.400845 4.320538 2.621418 0.000000 10 H 2.687979 3.899347 3.899565 2.687704 0.000000 11 H 2.701317 4.212087 4.212463 2.701060 1.750352 12 C 3.848779 4.055257 3.587320 2.989654 3.952028 13 C 2.992003 3.588408 4.054901 3.847368 3.952494 14 C 3.362950 3.031319 3.900607 4.604602 4.835535 15 O 4.301037 3.238861 3.237966 4.300154 5.237544 16 C 4.605739 3.901187 3.030135 3.361605 4.835415 17 O 5.656916 4.691550 3.176550 3.525811 5.526165 18 O 3.526205 3.176955 4.690601 5.655655 5.525820 19 H 2.726609 4.073967 4.887796 4.404840 3.917212 20 H 4.405946 4.887816 4.072831 2.723414 3.916092 11 12 13 14 15 11 H 0.000000 12 C 2.672021 0.000000 13 C 2.671961 1.332156 0.000000 14 C 3.918416 2.278167 1.480630 0.000000 15 O 4.457861 2.308849 2.308773 1.383003 0.000000 16 C 3.918890 1.480805 2.278198 2.250180 1.382992 17 O 4.736743 2.422106 3.433256 3.377751 2.253945 18 O 4.735706 3.433341 2.422017 1.186627 2.253999 19 H 2.517267 2.187388 1.075884 2.239065 3.322149 20 H 2.517177 1.075964 2.187340 3.337785 3.322408 16 17 18 19 20 16 C 0.000000 17 O 1.186541 0.000000 18 O 3.377858 4.444792 0.000000 19 H 3.337773 4.470458 2.807616 0.000000 20 H 2.239505 2.808101 4.470576 2.722615 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3741863 1.0518634 0.7951060 Standard basis: CC-pVTZ (5D, 7F) 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 703.8547512796 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.68D-05 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Initial guess from the checkpoint file: "/scratch/webmo-5066/567530/Gau-21727.chk" B after Tr= -0.000030 0.000005 -0.000021 Rot= 1.000000 -0.000010 -0.000005 0.000013 Ang= 0.00 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.377186352 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.24502330D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000986208 -0.003719282 -0.000687769 2 6 0.001938214 -0.006521246 -0.000781261 3 6 -0.000386641 -0.000998926 0.000137939 4 6 0.000336195 -0.000606882 -0.000893917 5 6 0.002138621 -0.006390832 -0.001146901 6 1 0.000125577 -0.000455706 -0.000129810 7 1 -0.000028919 0.000057132 -0.000009012 8 1 -0.000026243 0.000054227 -0.000001834 9 1 0.000086514 -0.000472477 -0.000061412 10 1 -0.000262644 0.000087760 -0.000159352 11 1 0.000292423 0.000001515 0.000226300 12 6 -0.002000489 0.008050335 0.000054672 13 6 -0.003351784 0.007368623 0.001874414 14 6 -0.000509784 0.001971004 0.000553135 15 8 0.000319586 0.000317947 0.000391350 16 6 -0.000374187 0.002031238 0.000358545 17 8 0.000599580 -0.000780489 0.000336195 18 8 0.000747679 -0.000727289 0.000138899 19 1 -0.000187831 0.000426756 -0.000269425 20 1 -0.000442074 0.000306592 0.000069243 ------------------------------------------------------------------- Cartesian Forces: Max 0.008050335 RMS 0.002089276 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.000621( 1) 3 C 2 0.001466( 2) 1 -0.002503( 20) 4 C 3 0.000974( 3) 2 0.006513( 21) 1 0.009693( 38) 0 5 C 4 -0.001617( 4) 3 0.002319( 22) 2 -0.018033( 39) 0 6 H 5 0.000057( 5) 4 -0.000221( 23) 3 0.000711( 40) 0 7 H 4 -0.000018( 6) 5 -0.000062( 24) 6 0.000091( 41) 0 8 H 3 -0.000018( 7) 2 -0.000038( 25) 1 -0.000091( 42) 0 9 H 2 0.000058( 8) 3 -0.000240( 26) 4 -0.000787( 43) 0 10 H 1 -0.000056( 9) 2 0.000384( 27) 3 0.000502( 44) 0 11 H 1 -0.000333( 10) 2 -0.000181( 28) 3 0.000248( 45) 0 12 C 2 0.019487( 11) 3 0.014625( 29) 4 -0.041045( 46) 0 13 C 12 -0.001024( 12) 2 0.026087( 30) 3 -0.002248( 47) 0 14 C 13 0.001556( 13) 12 -0.000860( 31) 2 -0.002885( 48) 0 15 O 14 0.000341( 14) 13 0.001227( 32) 12 -0.000353( 49) 0 16 C 12 0.001021( 15) 13 -0.001341( 33) 14 0.001152( 50) 0 17 O 16 0.000210( 16) 12 0.000658( 34) 13 0.001664( 51) 0 18 O 14 0.000176( 17) 13 0.000672( 35) 12 -0.001694( 52) 0 19 H 13 0.000403( 18) 12 -0.000054( 36) 16 0.000576( 53) 0 20 H 12 0.000399( 19) 13 -0.000067( 37) 14 -0.000591( 54) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.041044747 RMS 0.008017461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000037566 Magnitude of corrector gradient = 0.0158028897 Magnitude of analytic gradient = 0.0161834621 Magnitude of difference = 0.0015427705 Angle between gradients (degrees)= 5.3585 Pt 20 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008185 at pt 29 Maximum DWI gradient std dev = 0.149975621 at pt 38 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 = 0.30656 NET REACTION COORDINATE UP TO THIS POINT = 3.06916 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 3 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -573.363393 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01380 -3.06916 2 -0.01228 -2.76260 3 -0.01066 -2.45584 4 -0.00896 -2.14883 5 -0.00722 -1.84185 6 -0.00550 -1.53481 7 -0.00386 -1.22781 8 -0.00238 -0.92079 9 -0.00117 -0.61381 10 -0.00033 -0.30691 11 0.00000 0.00000 12 -0.00037 0.30661 13 -0.00167 0.61358 14 -0.00406 0.92059 15 -0.00760 1.22762 16 -0.01221 1.53466 17 -0.01768 1.84169 18 -0.02374 2.14872 19 -0.03011 2.45574 20 -0.03648 2.76276 21 -0.04252 3.06977 -------------------------------------------------------------------------- Total number of points: 20 Total number of gradient calculations: 28 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887235 -1.841875 -1.371820 2 6 0 -0.861355 -1.986099 0.119354 3 6 0 0.402394 -1.801699 0.556939 4 6 0 1.232594 -1.377546 -0.550645 5 6 0 0.478406 -1.301315 -1.667530 6 1 0 0.821441 -1.013163 -2.649611 7 1 0 2.276406 -1.112403 -0.472605 8 1 0 0.739430 -1.897945 1.578227 9 1 0 -1.703050 -2.302648 0.716635 10 1 0 -0.950389 -2.849550 -1.804902 11 1 0 -1.723204 -1.279198 -1.782938 12 6 0 -1.358066 0.598569 0.082635 13 6 0 -0.594475 0.989883 -0.936405 14 6 0 0.693311 1.471263 -0.386728 15 8 0 0.654597 1.283701 0.982950 16 6 0 -0.596535 0.810862 1.334747 17 8 0 -0.924466 0.658579 2.464858 18 8 0 1.623830 1.962143 -0.935595 19 1 0 -0.818994 1.061258 -1.986178 20 1 0 -2.379743 0.261394 0.096347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498355 0.000000 3 C 2.320532 1.350017 0.000000 4 C 2.320260 2.281197 1.447715 0.000000 5 C 1.498207 2.335988 2.281320 1.349831 0.000000 6 H 2.288905 3.383130 3.328565 2.169673 1.079438 7 H 3.368879 3.310484 2.246555 1.079784 2.167104 8 H 3.369267 2.167624 1.079762 2.246357 3.310444 9 H 2.288997 1.079536 2.170103 3.328636 3.383143 10 H 1.098617 2.110980 2.916558 2.916398 2.111246 11 H 1.088332 2.204815 3.204091 3.203898 2.204743 12 C 2.879737 2.632220 3.014212 3.319276 3.169427 13 C 2.879956 3.168962 3.319149 3.015246 2.633478 14 C 3.800712 3.824456 3.418687 2.904033 3.061671 15 O 4.206116 3.706144 3.124866 3.125417 3.706534 16 C 3.800924 3.061096 2.903157 3.418998 3.824978 17 O 4.579710 3.535491 3.384329 4.229890 4.783917 18 O 4.578896 4.783061 4.229192 3.384490 3.535234 19 H 2.968210 3.704247 4.019422 3.495359 2.714136 20 H 2.967631 2.712427 3.494107 4.019167 3.704367 6 7 8 9 10 6 H 0.000000 7 H 2.620329 0.000000 8 H 4.320206 2.680538 0.000000 9 H 4.400845 4.320538 2.621418 0.000000 10 H 2.687979 3.899347 3.899565 2.687704 0.000000 11 H 2.701317 4.212087 4.212463 2.701060 1.750352 12 C 3.848779 4.055257 3.587320 2.989654 3.952028 13 C 2.992003 3.588408 4.054901 3.847368 3.952494 14 C 3.362950 3.031319 3.900607 4.604602 4.835535 15 O 4.301037 3.238861 3.237966 4.300154 5.237544 16 C 4.605739 3.901187 3.030135 3.361605 4.835415 17 O 5.656916 4.691550 3.176550 3.525811 5.526165 18 O 3.526205 3.176955 4.690601 5.655655 5.525820 19 H 2.726609 4.073967 4.887796 4.404840 3.917212 20 H 4.405946 4.887816 4.072831 2.723414 3.916092 11 12 13 14 15 11 H 0.000000 12 C 2.672021 0.000000 13 C 2.671961 1.332156 0.000000 14 C 3.918416 2.278167 1.480630 0.000000 15 O 4.457861 2.308849 2.308773 1.383003 0.000000 16 C 3.918890 1.480805 2.278198 2.250180 1.382992 17 O 4.736743 2.422106 3.433256 3.377751 2.253945 18 O 4.735706 3.433341 2.422017 1.186627 2.253999 19 H 2.517267 2.187388 1.075884 2.239065 3.322149 20 H 2.517177 1.075964 2.187340 3.337785 3.322408 16 17 18 19 20 16 C 0.000000 17 O 1.186541 0.000000 18 O 3.377858 4.444792 0.000000 19 H 3.337773 4.470458 2.807616 0.000000 20 H 2.239505 2.808101 4.470576 2.722615 0.000000 Symmetry turned off by external request. Stoichiometry C9H8O3 Framework group C1[X(C9H8O3)] Deg. of freedom 54 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3741863 1.0518634 0.7951060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.69251 -19.63718 -19.63716 -10.69417 -10.69414 Alpha occ. eigenvalues -- -10.58811 -10.58696 -10.56740 -10.56646 -10.56631 Alpha occ. eigenvalues -- -10.55900 -10.55842 -1.27476 -1.20596 -1.16335 Alpha occ. eigenvalues -- -0.99616 -0.94444 -0.82888 -0.82552 -0.78771 Alpha occ. eigenvalues -- -0.72019 -0.68020 -0.65795 -0.63185 -0.61818 Alpha occ. eigenvalues -- -0.59442 -0.59265 -0.55897 -0.53947 -0.53384 Alpha occ. eigenvalues -- -0.51463 -0.49608 -0.49151 -0.48225 -0.46403 Alpha occ. eigenvalues -- -0.44742 -0.44477 -0.40959 -0.39994 -0.38945 Alpha occ. eigenvalues -- -0.36387 -0.35881 -0.30426 Alpha virt. eigenvalues -- -0.05359 -0.01362 0.05130 0.06287 0.07820 Alpha virt. eigenvalues -- 0.07890 0.09587 0.09798 0.11504 0.11579 Alpha virt. eigenvalues -- 0.13223 0.14802 0.15547 0.16368 0.19086 Alpha virt. eigenvalues -- 0.19355 0.20592 0.22899 0.23597 0.24264 Alpha virt. eigenvalues -- 0.25858 0.27401 0.27603 0.29190 0.31847 Alpha virt. eigenvalues -- 0.32339 0.32701 0.34130 0.35836 0.36497 Alpha virt. eigenvalues -- 0.37981 0.38276 0.39637 0.40787 0.41073 Alpha virt. eigenvalues -- 0.41815 0.42449 0.43652 0.43855 0.44444 Alpha virt. eigenvalues -- 0.44936 0.45377 0.45902 0.47286 0.48132 Alpha virt. eigenvalues -- 0.48174 0.49458 0.49857 0.50727 0.51628 Alpha virt. eigenvalues -- 0.52676 0.52955 0.55210 0.55355 0.57100 Alpha virt. eigenvalues -- 0.58195 0.58786 0.59308 0.61182 0.62738 Alpha virt. eigenvalues -- 0.64146 0.66688 0.67568 0.68235 0.68464 Alpha virt. eigenvalues -- 0.70327 0.71380 0.71791 0.72391 0.75930 Alpha virt. eigenvalues -- 0.78067 0.78927 0.79169 0.80781 0.81112 Alpha virt. eigenvalues -- 0.85423 0.85745 0.87411 0.87511 0.89426 Alpha virt. eigenvalues -- 0.89773 0.91490 0.92335 0.93950 0.94531 Alpha virt. eigenvalues -- 0.95242 0.98052 0.98484 1.00190 1.02221 Alpha virt. eigenvalues -- 1.03049 1.03600 1.04080 1.05833 1.06632 Alpha virt. eigenvalues -- 1.07031 1.08339 1.12311 1.12401 1.13634 Alpha virt. eigenvalues -- 1.14135 1.15192 1.15845 1.16377 1.17637 Alpha virt. eigenvalues -- 1.19250 1.20020 1.20609 1.20995 1.23695 Alpha virt. eigenvalues -- 1.24631 1.24847 1.25729 1.26186 1.26617 Alpha virt. eigenvalues -- 1.29102 1.29741 1.30715 1.31304 1.33341 Alpha virt. eigenvalues -- 1.34747 1.35158 1.37728 1.39955 1.40173 Alpha virt. eigenvalues -- 1.41835 1.41945 1.42892 1.46691 1.46803 Alpha virt. eigenvalues -- 1.47655 1.50894 1.51873 1.54131 1.55830 Alpha virt. eigenvalues -- 1.58191 1.60771 1.61588 1.63844 1.65463 Alpha virt. eigenvalues -- 1.69659 1.70876 1.72102 1.72299 1.74317 Alpha virt. eigenvalues -- 1.75954 1.78180 1.79949 1.80891 1.83487 Alpha virt. eigenvalues -- 1.85477 1.89901 1.97930 1.98174 2.01757 Alpha virt. eigenvalues -- 2.05191 2.06284 2.08330 2.09345 2.10963 Alpha virt. eigenvalues -- 2.14695 2.16604 2.17513 2.21423 2.21647 Alpha virt. eigenvalues -- 2.24411 2.26225 2.28443 2.30280 2.30876 Alpha virt. eigenvalues -- 2.33150 2.35842 2.36375 2.37227 2.38568 Alpha virt. eigenvalues -- 2.40081 2.41475 2.42366 2.43995 2.47202 Alpha virt. eigenvalues -- 2.47240 2.47706 2.52261 2.52711 2.53990 Alpha virt. eigenvalues -- 2.54074 2.56135 2.57669 2.59864 2.60108 Alpha virt. eigenvalues -- 2.61848 2.63186 2.65429 2.65604 2.65615 Alpha virt. eigenvalues -- 2.67068 2.71544 2.72359 2.72603 2.73837 Alpha virt. eigenvalues -- 2.76841 2.78044 2.78217 2.79084 2.80783 Alpha virt. eigenvalues -- 2.81028 2.82197 2.85585 2.86570 2.87980 Alpha virt. eigenvalues -- 2.88225 2.89390 2.89692 2.90897 2.93176 Alpha virt. eigenvalues -- 2.93561 2.93997 2.95196 2.95266 2.96921 Alpha virt. eigenvalues -- 2.99281 3.00228 3.01422 3.02225 3.03877 Alpha virt. eigenvalues -- 3.03913 3.04648 3.06491 3.07313 3.08391 Alpha virt. eigenvalues -- 3.10394 3.10973 3.11348 3.11500 3.12286 Alpha virt. eigenvalues -- 3.14529 3.16351 3.16557 3.19301 3.19959 Alpha virt. eigenvalues -- 3.20517 3.20586 3.22546 3.23589 3.23622 Alpha virt. eigenvalues -- 3.24045 3.24666 3.25158 3.28695 3.31516 Alpha virt. eigenvalues -- 3.31776 3.33005 3.33904 3.35196 3.35641 Alpha virt. eigenvalues -- 3.36630 3.38325 3.38820 3.40420 3.41027 Alpha virt. eigenvalues -- 3.42527 3.43574 3.45403 3.46239 3.47040 Alpha virt. eigenvalues -- 3.48229 3.50939 3.52480 3.52960 3.54004 Alpha virt. eigenvalues -- 3.57372 3.58789 3.59370 3.60970 3.62765 Alpha virt. eigenvalues -- 3.64248 3.65080 3.65820 3.66240 3.70133 Alpha virt. eigenvalues -- 3.70300 3.71816 3.74731 3.76412 3.77148 Alpha virt. eigenvalues -- 3.78626 3.80645 3.81464 3.82727 3.83351 Alpha virt. eigenvalues -- 3.85503 3.86828 3.88217 3.88641 3.91606 Alpha virt. eigenvalues -- 3.91882 3.95777 3.97003 3.97374 3.97638 Alpha virt. eigenvalues -- 4.01145 4.02869 4.03703 4.04693 4.04858 Alpha virt. eigenvalues -- 4.08405 4.09378 4.11026 4.11231 4.12439 Alpha virt. eigenvalues -- 4.14939 4.16267 4.16476 4.18116 4.20064 Alpha virt. eigenvalues -- 4.20841 4.21569 4.23409 4.24469 4.26019 Alpha virt. eigenvalues -- 4.26422 4.28654 4.29809 4.30884 4.32697 Alpha virt. eigenvalues -- 4.34581 4.35455 4.37429 4.38466 4.38797 Alpha virt. eigenvalues -- 4.40437 4.42435 4.44327 4.47935 4.50614 Alpha virt. eigenvalues -- 4.55009 4.56121 4.56463 4.61152 4.62512 Alpha virt. eigenvalues -- 4.63186 4.64318 4.66220 4.69247 4.72581 Alpha virt. eigenvalues -- 4.76432 4.77650 4.80345 4.81211 4.85813 Alpha virt. eigenvalues -- 4.86923 4.91365 4.97419 4.97595 5.02705 Alpha virt. eigenvalues -- 5.04506 5.07279 5.08054 5.10643 5.12248 Alpha virt. eigenvalues -- 5.14101 5.15171 5.17654 5.19009 5.19443 Alpha virt. eigenvalues -- 5.20141 5.22172 5.22261 5.27070 5.33585 Alpha virt. eigenvalues -- 5.34614 5.35620 5.36471 5.39835 5.43928 Alpha virt. eigenvalues -- 5.47039 5.48462 5.53134 5.56660 5.59591 Alpha virt. eigenvalues -- 5.61804 5.64001 5.71159 5.72852 5.77573 Alpha virt. eigenvalues -- 5.79515 5.88603 5.92187 5.94572 5.95384 Alpha virt. eigenvalues -- 5.96427 6.02705 6.15948 6.23821 6.24661 Alpha virt. eigenvalues -- 6.28446 6.28606 6.32197 6.33288 6.36321 Alpha virt. eigenvalues -- 6.37147 6.42898 6.43634 6.63041 6.69475 Alpha virt. eigenvalues -- 6.70653 6.74958 6.81689 6.82580 6.87964 Alpha virt. eigenvalues -- 6.97086 7.03890 7.03949 7.12519 7.24242 Alpha virt. eigenvalues -- 7.35099 7.36866 9.13915 10.09721 10.58091 Alpha virt. eigenvalues -- 11.28835 11.48254 11.70390 12.94330 13.52514 Alpha virt. eigenvalues -- 13.59866 13.83768 13.99484 14.64622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065539 0.325125 -0.079324 -0.079458 0.325192 -0.033387 2 C 0.325125 5.230651 0.489685 -0.094324 -0.099490 0.004087 3 C -0.079324 0.489685 5.203000 0.368824 -0.094236 0.007206 4 C -0.079458 -0.094324 0.368824 5.202390 0.489698 -0.042615 5 C 0.325192 -0.099490 -0.094236 0.489698 5.231105 0.406207 6 H -0.033387 0.004087 0.007206 -0.042615 0.406207 0.481842 7 H 0.006468 0.006386 -0.034602 0.395141 -0.043911 -0.002947 8 H 0.006451 -0.043764 0.395105 -0.034642 0.006379 -0.000188 9 H -0.033397 0.406198 -0.042591 0.007221 0.004085 -0.000123 10 H 0.383825 -0.026667 -0.000660 -0.000662 -0.026684 -0.000085 11 H 0.426929 -0.043161 0.005393 0.005412 -0.043221 -0.001747 12 C -0.012614 -0.002833 0.027103 -0.037396 -0.016001 0.001970 13 C -0.012635 -0.016003 -0.037531 0.027286 -0.002703 -0.005426 14 C 0.001061 0.001550 0.003497 -0.005735 0.000557 0.000192 15 O 0.000493 -0.001572 0.002422 0.002410 -0.001571 0.000167 16 C 0.001057 0.000648 -0.005570 0.003454 0.001533 -0.000137 17 O 0.000325 -0.001827 -0.005647 -0.000020 -0.000025 0.000001 18 O 0.000326 -0.000024 -0.000022 -0.005650 -0.001829 0.001110 19 H -0.002531 -0.000053 0.000526 -0.000470 -0.001360 -0.000057 20 H -0.002534 -0.001391 -0.000475 0.000525 -0.000048 -0.000070 7 8 9 10 11 12 1 C 0.006468 0.006451 -0.033397 0.383825 0.426929 -0.012614 2 C 0.006386 -0.043764 0.406198 -0.026667 -0.043161 -0.002833 3 C -0.034602 0.395105 -0.042591 -0.000660 0.005393 0.027103 4 C 0.395141 -0.034642 0.007221 -0.000662 0.005412 -0.037396 5 C -0.043911 0.006379 0.004085 -0.026684 -0.043221 -0.016001 6 H -0.002947 -0.000188 -0.000123 -0.000085 -0.001747 0.001970 7 H 0.487705 -0.000914 -0.000188 -0.000498 -0.000104 -0.000965 8 H -0.000914 0.487206 -0.002939 -0.000498 -0.000103 0.000825 9 H -0.000188 -0.002939 0.481953 -0.000083 -0.001742 -0.005447 10 H -0.000498 -0.000498 -0.000083 0.513671 -0.025410 0.001924 11 H -0.000104 -0.000103 -0.001742 -0.025410 0.541453 -0.007945 12 C -0.000965 0.000825 -0.005447 0.001924 -0.007945 5.751048 13 C 0.000826 -0.000962 0.001979 0.001923 -0.007927 0.155238 14 C 0.002707 -0.000084 -0.000138 -0.000101 0.000764 -0.046873 15 O -0.001286 -0.001288 0.000168 -0.000005 -0.000103 -0.121902 16 C -0.000085 0.002698 0.000190 -0.000100 0.000763 0.271296 17 O 0.000003 0.001812 0.001113 -0.000008 0.000000 -0.090228 18 O 0.001822 0.000003 0.000001 -0.000008 0.000000 0.008394 19 H -0.000094 0.000024 -0.000070 0.000121 0.000159 -0.026867 20 H 0.000024 -0.000094 -0.000059 0.000121 0.000163 0.357640 13 14 15 16 17 18 1 C -0.012635 0.001061 0.000493 0.001057 0.000325 0.000326 2 C -0.016003 0.001550 -0.001572 0.000648 -0.001827 -0.000024 3 C -0.037531 0.003497 0.002422 -0.005570 -0.005647 -0.000022 4 C 0.027286 -0.005735 0.002410 0.003454 -0.000020 -0.005650 5 C -0.002703 0.000557 -0.001571 0.001533 -0.000025 -0.001829 6 H -0.005426 0.000192 0.000167 -0.000137 0.000001 0.001110 7 H 0.000826 0.002707 -0.001286 -0.000085 0.000003 0.001822 8 H -0.000962 -0.000084 -0.001288 0.002698 0.001812 0.000003 9 H 0.001979 -0.000138 0.000168 0.000190 0.001113 0.000001 10 H 0.001923 -0.000101 -0.000005 -0.000100 -0.000008 -0.000008 11 H -0.007927 0.000764 -0.000103 0.000763 0.000000 0.000000 12 C 0.155238 -0.046873 -0.121902 0.271296 -0.090228 0.008394 13 C 5.749796 0.271530 -0.121759 -0.046941 0.008390 -0.090203 14 C 0.271530 4.317546 0.366326 -0.032026 0.001723 0.781751 15 O -0.121759 0.366326 7.861983 0.366356 -0.085521 -0.085539 16 C -0.046941 -0.032026 0.366356 4.317532 0.781640 0.001710 17 O 0.008390 0.001723 -0.085521 0.781640 7.686956 -0.000068 18 O -0.090203 0.781751 -0.085539 0.001710 -0.000068 7.686856 19 H 0.357771 -0.014546 0.003061 0.004814 -0.000112 0.000733 20 H -0.026796 0.004808 0.003053 -0.014530 0.000729 -0.000112 19 20 1 C -0.002531 -0.002534 2 C -0.000053 -0.001391 3 C 0.000526 -0.000475 4 C -0.000470 0.000525 5 C -0.001360 -0.000048 6 H -0.000057 -0.000070 7 H -0.000094 0.000024 8 H 0.000024 -0.000094 9 H -0.000070 -0.000059 10 H 0.000121 0.000121 11 H 0.000159 0.000163 12 C -0.026867 0.357640 13 C 0.357771 -0.026796 14 C -0.014546 0.004808 15 O 0.003061 0.003053 16 C 0.004814 -0.014530 17 O -0.000112 0.000729 18 O 0.000733 -0.000112 19 H 0.483387 -0.001750 20 H -0.001750 0.483062 Mulliken charges: 1 1 C -0.286911 2 C -0.133222 3 C -0.202102 4 C -0.201388 5 C -0.133676 6 H 0.184000 7 H 0.184512 8 H 0.184973 9 H 0.183870 10 H 0.179883 11 H 0.150427 12 C -0.206367 13 C -0.205854 14 C 0.345490 15 O -0.185893 16 C 0.345699 17 O -0.299236 18 O -0.299251 19 H 0.197314 20 H 0.197735 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043399 2 C 0.050647 3 C -0.017129 4 C -0.016876 5 C 0.050324 12 C -0.008633 13 C -0.008540 14 C 0.345490 15 O -0.185893 16 C 0.345699 17 O -0.299236 18 O -0.299251 APT charges: 1 1 C -1.061891 2 C -0.375454 3 C -0.424674 4 C -0.424610 5 C -0.375608 6 H 0.490365 7 H 0.404412 8 H 0.404666 9 H 0.489947 10 H 0.618532 11 H 0.334293 12 C -0.371305 13 C -0.370954 14 C -0.550336 15 O 0.006875 16 C -0.549755 17 O 0.409868 18 O 0.409768 19 H 0.467830 20 H 0.468032 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.109066 2 C 0.114492 3 C -0.020008 4 C -0.020198 5 C 0.114757 12 C 0.096727 13 C 0.096876 14 C -0.550336 15 O 0.006875 16 C -0.549755 17 O 0.409868 18 O 0.409768 Electronic spatial extent (au): = 1593.6147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8002 Y= -2.9651 Z= -3.2343 Tot= 5.2052 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.1438 YY= -71.7006 ZZ= -73.2353 XY= -3.4432 XZ= 5.3370 YZ= -0.5365 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8828 YY= -0.6741 ZZ= -2.2087 XY= -3.4432 XZ= 5.3370 YZ= -0.5365 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7015 YYY= 20.2965 ZZZ= -15.9570 XYY= -12.6422 XXY= -5.8320 XXZ= 5.3594 XZZ= 6.6044 YZZ= -4.1213 YYZ= 8.7534 XYZ= 3.2765 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -457.5813 YYYY= -953.8435 ZZZZ= -698.4230 XXXY= -64.7715 XXXZ= 65.0214 YYYX= -52.2552 YYYZ= -69.5005 ZZZX= 86.1639 ZZZY= -100.5259 XXYY= -250.9677 XXZZ= -200.7475 YYZZ= -263.1705 XXYZ= -25.2159 YYXZ= 33.8648 ZZXY= -19.5048 N-N= 7.038547512796D+02 E-N=-2.745801986993D+03 KE= 5.703273005256D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 145.298 11.642 120.338 -13.531 -10.064 155.305 This type of calculation cannot be archived. A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 1 days 8 hours 15 minutes 42.2 seconds. File lengths (MBytes): RWF= 325 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Sat May 28 20:47:54 2016.