Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/68015/Gau-7493.inp -scrdir=/home/scan-user-1/run/68015/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 7494. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 7-Dec-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3082377.cx1b/rwf --------------------------------------------------------------------- # irc=(forward,maxpoints=75,calcall) b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=3,38=1,42=75,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,42=75,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4/5=5,16=3/1; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=1,42=75,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.4314 -0.00001 0.26017 H 1.82319 -0.00001 1.2779 C 0.95035 1.21862 -0.2542 H 1.31162 2.14525 0.19153 H 0.81424 1.29988 -1.33119 C 0.95034 -1.21863 -0.2542 H 1.3116 -2.14526 0.19153 H 0.81423 -1.29989 -1.33119 C -1.4314 0.00001 -0.26017 H -1.82319 0.00001 -1.2779 C -0.95034 1.21863 0.2542 H -1.3116 2.14526 -0.19153 H -0.81423 1.29989 1.33119 C -0.95035 -1.21862 0.2542 H -1.31162 -2.14525 -0.19153 H -0.81424 -1.29988 1.33119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 75 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 = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431399 -0.000007 0.260172 2 1 0 1.823189 -0.000009 1.277903 3 6 0 0.950351 1.218620 -0.254202 4 1 0 1.311622 2.145251 0.191535 5 1 0 0.814243 1.299883 -1.331185 6 6 0 0.950338 -1.218629 -0.254202 7 1 0 1.311600 -2.145265 0.191534 8 1 0 0.814230 -1.299891 -1.331185 9 6 0 -1.431400 0.000007 -0.260172 10 1 0 -1.823189 0.000009 -1.277903 11 6 0 -0.950338 1.218630 0.254202 12 1 0 -1.311601 2.145265 -0.191534 13 1 0 -0.814230 1.299891 1.331185 14 6 0 -0.950351 -1.218620 0.254202 15 1 0 -1.311622 -2.145251 -0.191535 16 1 0 -0.814243 -1.299884 1.331185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407494 2.143420 0.000000 4 H 2.149696 2.458463 1.089882 0.000000 5 H 2.145464 3.084645 1.088587 1.811273 0.000000 6 C 1.407494 2.143420 2.437249 3.412463 2.742503 7 H 2.149696 2.458463 3.412463 4.290516 3.799353 8 H 2.145463 3.084645 2.742502 3.799353 2.599774 9 C 2.909703 3.599725 2.675405 3.511450 2.807073 10 H 3.599725 4.452888 3.197734 4.072880 2.940843 11 C 2.675404 3.197733 1.967510 2.445204 2.373563 12 H 3.511450 4.072880 2.445204 2.651045 2.555912 13 H 2.807073 2.940843 2.373564 2.555912 3.120920 14 C 2.675404 3.197733 3.132297 4.054144 3.459784 15 H 3.511449 4.072880 4.054144 5.043468 4.205598 16 H 2.807073 2.940843 3.459784 4.205599 4.061892 6 7 8 9 10 6 C 0.000000 7 H 1.089882 0.000000 8 H 1.088587 1.811273 0.000000 9 C 2.675404 3.511450 2.807073 0.000000 10 H 3.197733 4.072880 2.940843 1.090539 0.000000 11 C 3.132296 4.054144 3.459783 1.407494 2.143420 12 H 4.054143 5.043468 4.205598 2.149696 2.458463 13 H 3.459784 4.205599 4.061892 2.145463 3.084645 14 C 1.967510 2.445204 2.373564 1.407494 2.143420 15 H 2.445203 2.651045 2.555912 2.149696 2.458463 16 H 2.373563 2.555912 3.120920 2.145464 3.084645 11 12 13 14 15 11 C 0.000000 12 H 1.089882 0.000000 13 H 1.088587 1.811273 0.000000 14 C 2.437250 3.412463 2.742503 0.000000 15 H 3.412463 4.290516 3.799353 1.089882 0.000000 16 H 2.742503 3.799353 2.599775 1.088587 1.811273 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Rotational constants (GHZ): 4.5148371 4.0709597 2.4592876 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6289206839 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 12 cycles Convg = 0.7579D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D-14 1.96D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831600 0.377857 0.552864 -0.028095 -0.033089 0.552864 2 H 0.377857 0.616933 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552864 -0.053272 5.092115 0.359563 0.375396 -0.047611 4 H -0.028095 -0.007270 0.359563 0.577365 -0.041723 0.005478 5 H -0.033089 0.005619 0.375396 -0.041723 0.575623 -0.008052 6 C 0.552864 -0.053272 -0.047611 0.005478 -0.008052 5.092115 7 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 8 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 9 C -0.055275 -0.000547 -0.040064 0.002173 -0.007663 -0.040064 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040064 -0.001121 0.148789 -0.009393 -0.023418 -0.021659 12 H 0.002173 -0.000048 -0.009393 -0.000789 -0.002091 0.000565 13 H -0.007663 0.001524 -0.023418 -0.002091 0.002412 -0.000150 14 C -0.040064 -0.001121 -0.021659 0.000565 -0.000150 0.148789 15 H 0.002173 -0.000048 0.000565 -0.000002 -0.000044 -0.009393 16 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023418 7 8 9 10 11 12 1 C -0.028095 -0.033089 -0.055275 -0.000547 -0.040064 0.002173 2 H -0.007270 0.005619 -0.000547 0.000027 -0.001121 -0.000048 3 C 0.005478 -0.008052 -0.040064 -0.001121 0.148789 -0.009393 4 H -0.000204 -0.000122 0.002173 -0.000048 -0.009393 -0.000789 5 H -0.000122 0.004809 -0.007663 0.001524 -0.023418 -0.002091 6 C 0.359563 0.375396 -0.040064 -0.001121 -0.021659 0.000565 7 H 0.577365 -0.041723 0.002173 -0.000048 0.000565 -0.000002 8 H -0.041723 0.575623 -0.007663 0.001524 -0.000150 -0.000044 9 C 0.002173 -0.007663 4.831600 0.377857 0.552864 -0.028095 10 H -0.000048 0.001524 0.377857 0.616933 -0.053272 -0.007270 11 C 0.000565 -0.000150 0.552864 -0.053272 5.092115 0.359563 12 H -0.000002 -0.000044 -0.028095 -0.007270 0.359563 0.577365 13 H -0.000044 0.000066 -0.033089 0.005619 0.375396 -0.041723 14 C -0.009393 -0.023418 0.552864 -0.053272 -0.047611 0.005478 15 H -0.000789 -0.002091 -0.028095 -0.007270 0.005478 -0.000204 16 H -0.002091 0.002412 -0.033089 0.005619 -0.008052 -0.000122 13 14 15 16 1 C -0.007663 -0.040064 0.002173 -0.007663 2 H 0.001524 -0.001121 -0.000048 0.001524 3 C -0.023418 -0.021659 0.000565 -0.000150 4 H -0.002091 0.000565 -0.000002 -0.000044 5 H 0.002412 -0.000150 -0.000044 0.000066 6 C -0.000150 0.148789 -0.009393 -0.023418 7 H -0.000044 -0.009393 -0.000789 -0.002091 8 H 0.000066 -0.023418 -0.002091 0.002412 9 C -0.033089 0.552864 -0.028095 -0.033089 10 H 0.005619 -0.053272 -0.007270 0.005619 11 C 0.375396 -0.047611 0.005478 -0.008052 12 H -0.041723 0.005478 -0.000204 -0.000122 13 H 0.575623 -0.008052 -0.000122 0.004809 14 C -0.008052 5.092115 0.359563 0.375396 15 H -0.000122 0.359563 0.577365 -0.041723 16 H 0.004809 0.375396 -0.041723 0.575623 Mulliken atomic charges: 1 1 C -0.045887 2 H 0.114867 3 C -0.330028 4 H 0.144637 5 H 0.150902 6 C -0.330029 7 H 0.144637 8 H 0.150902 9 C -0.045886 10 H 0.114867 11 C -0.330029 12 H 0.144637 13 H 0.150902 14 C -0.330028 15 H 0.144637 16 H 0.150902 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068980 3 C -0.034490 6 C -0.034490 9 C 0.068981 11 C -0.034490 14 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.199729 2 H 0.009252 3 C 0.126315 4 H -0.001759 5 H -0.029317 6 C 0.126315 7 H -0.001759 8 H -0.029317 9 C -0.199728 10 H 0.009252 11 C 0.126315 12 H -0.001759 13 H -0.029317 14 C 0.126315 15 H -0.001759 16 H -0.029317 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.190476 2 H 0.000000 3 C 0.095238 4 H 0.000000 5 H 0.000000 6 C 0.095238 7 H 0.000000 8 H 0.000000 9 C -0.190476 10 H 0.000000 11 C 0.095238 12 H 0.000000 13 H 0.000000 14 C 0.095238 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0110 YYYY= -319.8150 ZZZZ= -91.2951 XXXY= 0.0002 XXXZ= 10.2052 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4066 XXZZ= -73.1117 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= 3.3161 ZZXY= 0.0000 N-N= 2.306289206839D+02 E-N=-1.003393033800D+03 KE= 2.321957701106D+02 Exact polarizability: 72.864 0.000 75.898 6.017 0.000 53.231 Approx polarizability: 136.614 0.000 119.563 14.515 0.000 78.977 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012714 0.000000044 0.000037301 2 1 -0.000004402 -0.000000037 -0.000008115 3 6 -0.000000884 0.000029276 -0.000011578 4 1 -0.000001128 -0.000005126 0.000000356 5 1 0.000004427 -0.000000065 0.000003784 6 6 -0.000000645 -0.000029238 -0.000011593 7 1 -0.000001193 0.000005113 0.000000393 8 1 0.000004325 0.000000048 0.000003755 9 6 -0.000012520 0.000000121 -0.000037308 10 1 0.000004424 0.000000017 0.000008173 11 6 0.000000481 0.000028979 0.000011612 12 1 0.000001193 -0.000005094 -0.000000381 13 1 -0.000004309 -0.000000025 -0.000003810 14 6 0.000000762 -0.000029215 0.000011507 15 1 0.000001146 0.000005135 -0.000000339 16 1 -0.000004391 0.000000067 -0.000003755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037308 RMS 0.000012467 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 0.3237 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431399 -0.003752 0.260172 2 1 0 1.823189 -0.001408 1.277903 3 6 0 0.926402 1.220530 -0.249859 4 1 0 1.304157 2.143745 0.191204 5 1 0 0.820124 1.301641 -1.331615 6 6 0 0.974288 -1.216720 -0.258545 7 1 0 1.319066 -2.146771 0.191864 8 1 0 0.808349 -1.298133 -1.330756 9 6 0 -1.431400 -0.003737 -0.260172 10 1 0 -1.823189 -0.001390 -1.277903 11 6 0 -0.926389 1.220540 0.249859 12 1 0 -1.304135 2.143758 -0.191204 13 1 0 -0.820112 1.301649 1.331615 14 6 0 -0.974301 -1.216710 0.258545 15 1 0 -1.319087 -2.146758 -0.191865 16 1 0 -0.808362 -1.298126 1.330756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090542 0.000000 3 C 1.419162 2.152073 0.000000 4 H 2.152369 2.460080 1.090670 0.000000 5 H 2.147438 3.084422 1.089986 1.806213 0.000000 6 C 1.396176 2.135015 2.437736 3.406437 2.741785 7 H 2.147048 2.456868 3.418775 4.290542 3.802824 8 H 2.143517 3.084882 2.743345 3.795881 2.599801 9 C 2.909703 3.599725 2.656720 3.506949 2.814491 10 H 3.599726 4.452888 3.179656 4.066961 2.947521 11 C 2.656720 3.179655 1.918997 2.414763 2.357529 12 H 3.506949 4.066960 2.414764 2.636175 2.553855 13 H 2.814491 2.947520 2.357530 2.553856 3.127805 14 C 2.694191 3.215898 3.132297 4.060611 3.477163 15 H 3.515962 4.078804 4.047741 5.043468 4.215057 16 H 2.799658 2.934166 3.442583 4.196164 4.061892 6 7 8 9 10 6 C 0.000000 7 H 1.089374 0.000000 8 H 1.088025 1.816422 0.000000 9 C 2.694190 3.515962 2.799658 0.000000 10 H 3.215897 4.078804 2.934166 1.090542 0.000000 11 C 3.132296 4.047741 3.442582 1.419162 2.152073 12 H 4.060611 5.043468 4.196163 2.152369 2.460080 13 H 3.477162 4.215057 4.061892 2.147438 3.084422 14 C 2.016031 2.475680 2.389634 1.396176 2.135015 15 H 2.475679 2.665915 2.557972 2.147048 2.456868 16 H 2.389633 2.557972 3.114064 2.143518 3.084882 11 12 13 14 15 11 C 0.000000 12 H 1.090670 0.000000 13 H 1.089986 1.806213 0.000000 14 C 2.437736 3.406437 2.741785 0.000000 15 H 3.418775 4.290542 3.802825 1.089374 0.000000 16 H 2.743346 3.795882 2.599801 1.088025 1.816422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5147843 4.0700154 2.4589457 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6297877500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557610335 A.U. after 12 cycles Convg = 0.3058D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.22D+02 8.76D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.99D+01 8.56D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-01 7.10D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.78D-04 2.57D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 6.94D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.99D-11 1.23D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.55D-14 1.87D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 67.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056258 -0.000935526 0.000188410 2 1 0.000033879 -0.000030631 -0.000011565 3 6 -0.006353469 0.000652246 0.000946466 4 1 -0.000163272 -0.000093658 -0.000038860 5 1 0.000075914 0.000021000 0.000256528 6 6 0.006523455 0.000303625 -0.001438640 7 1 0.000196306 0.000025268 -0.000031111 8 1 -0.000155326 0.000057690 0.000271338 9 6 0.000056433 -0.000935450 -0.000188418 10 1 -0.000033859 -0.000030577 0.000011619 11 6 0.006353079 0.000651897 -0.000946429 12 1 0.000163336 -0.000093629 0.000038833 13 1 -0.000075796 0.000021041 -0.000256554 14 6 -0.006523328 0.000303706 0.001438560 15 1 -0.000196354 0.000025290 0.000031163 16 1 0.000155260 0.000057708 -0.000271339 ------------------------------------------------------------------- Cartesian Forces: Max 0.006523455 RMS 0.001910145 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 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 = 0.32367 NET REACTION COORDINATE UP TO THIS POINT = 0.32367 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431134 -0.007344 0.260580 2 1 0 1.824940 -0.002661 1.277511 3 6 0 0.903006 1.222580 -0.245559 4 1 0 1.297574 2.142124 0.190362 5 1 0 0.823845 1.303100 -1.330665 6 6 0 0.998751 -1.215110 -0.263013 7 1 0 1.328444 -2.148080 0.191394 8 1 0 0.801093 -1.296212 -1.329030 9 6 0 -1.431134 -0.007329 -0.260580 10 1 0 -1.824940 -0.002643 -1.277511 11 6 0 -0.902994 1.222589 0.245559 12 1 0 -1.297552 2.142137 -0.190362 13 1 0 -0.823832 1.303109 1.330665 14 6 0 -0.998763 -1.215100 0.263013 15 1 0 -1.328466 -2.148067 -0.191394 16 1 0 -0.801106 -1.296204 1.329030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090529 0.000000 3 C 1.431016 2.161231 0.000000 4 H 2.154757 2.461729 1.091454 0.000000 5 H 2.148982 3.083794 1.090966 1.800528 0.000000 6 C 1.385571 2.127401 2.439632 3.400862 2.740777 7 H 2.144315 2.455398 3.425386 4.290315 3.805513 8 H 2.141260 3.084735 2.743831 3.791727 2.599413 9 C 2.909327 3.601078 2.638392 3.502762 2.819085 10 H 3.601078 4.455307 3.163508 4.062606 2.953617 11 C 2.638392 3.163508 1.871586 2.385601 2.339431 12 H 3.502762 4.062606 2.385601 2.622905 2.550412 13 H 2.819085 2.953617 2.339431 2.550412 3.130099 14 C 2.713500 3.236126 3.133314 4.068095 3.493286 15 H 3.521700 4.087103 4.042729 5.044557 4.223853 16 H 2.790276 2.927802 3.424559 4.186063 4.058427 6 7 8 9 10 6 C 0.000000 7 H 1.088860 0.000000 8 H 1.087215 1.820843 0.000000 9 C 2.713500 3.521699 2.790276 0.000000 10 H 3.236126 4.087103 2.927802 1.090529 0.000000 11 C 3.133314 4.042729 3.424558 1.431016 2.161231 12 H 4.068094 5.044557 4.186062 2.154757 2.461729 13 H 3.493286 4.223853 4.058427 2.148982 3.083794 14 C 2.065615 2.508281 2.404301 1.385571 2.127401 15 H 2.508281 2.684343 2.560252 2.144315 2.455398 16 H 2.404300 2.560252 3.103598 2.141260 3.084735 11 12 13 14 15 11 C 0.000000 12 H 1.091454 0.000000 13 H 1.090965 1.800528 0.000000 14 C 2.439632 3.400862 2.740777 0.000000 15 H 3.425387 4.290315 3.805514 1.088860 0.000000 16 H 2.743831 3.791728 2.599413 1.087215 1.820843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5141902 4.0659981 2.4571259 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6270844581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559425701 A.U. after 12 cycles Convg = 0.5232D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 8.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.84D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.00D-01 6.83D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.65D-04 2.42D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-07 6.37D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.94D-11 1.25D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.64D-14 1.98D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 66.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174866 -0.001603122 0.000295070 2 1 0.000098608 -0.000044826 -0.000020874 3 6 -0.011805333 0.001040289 0.002055888 4 1 -0.000318289 -0.000126973 -0.000058009 5 1 0.000098607 0.000042181 0.000241461 6 6 0.012521103 0.000612746 -0.002622142 7 1 0.000457905 -0.000015978 -0.000058737 8 1 -0.000286137 0.000095665 0.000343384 9 6 0.000174836 -0.001603115 -0.000295088 10 1 -0.000098607 -0.000044825 0.000020863 11 6 0.011805345 0.001040187 -0.002055890 12 1 0.000318276 -0.000126967 0.000058006 13 1 -0.000098616 0.000042182 -0.000241437 14 6 -0.012521063 0.000612871 0.002622141 15 1 -0.000457909 -0.000015980 0.000058734 16 1 0.000286138 0.000095666 -0.000343371 ------------------------------------------------------------------- Cartesian Forces: Max 0.012521103 RMS 0.003605645 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 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 = 0.32356 NET REACTION COORDINATE UP TO THIS POINT = 0.64722 # 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 1.430726 -0.010570 0.261130 2 1 0 1.827694 -0.003533 1.276822 3 6 0 0.880057 1.224503 -0.241286 4 1 0 1.290624 2.140471 0.189401 5 1 0 0.825874 1.304205 -1.329014 6 6 0 1.023574 -1.213753 -0.267698 7 1 0 1.340031 -2.149182 0.190124 8 1 0 0.793627 -1.294341 -1.326535 9 6 0 -1.430726 -0.010555 -0.261130 10 1 0 -1.827694 -0.003514 -1.276821 11 6 0 -0.880045 1.224512 0.241286 12 1 0 -1.290602 2.140484 -0.189401 13 1 0 -0.825860 1.304214 1.329014 14 6 0 -1.023587 -1.213743 0.267697 15 1 0 -1.340054 -2.149169 -0.190124 16 1 0 -0.793640 -1.294333 1.326535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090533 0.000000 3 C 1.442589 2.170423 0.000000 4 H 2.156791 2.463266 1.092269 0.000000 5 H 2.150125 3.082888 1.091989 1.794691 0.000000 6 C 1.375893 2.120561 2.442619 3.395743 2.739633 7 H 2.141712 2.454086 3.432119 4.289938 3.807627 8 H 2.138842 3.084306 2.744050 3.787215 2.598747 9 C 2.908723 3.603144 2.620207 3.497947 2.821563 10 H 3.603144 4.459030 3.148377 4.058372 2.958762 11 C 2.620207 3.148376 1.825058 2.356581 2.319990 12 H 3.497947 4.058372 2.356581 2.608872 2.545103 13 H 2.821562 2.958762 2.319989 2.545103 3.129431 14 C 2.733372 3.257720 3.134959 4.075837 3.508568 15 H 3.529088 4.097598 4.038957 5.046336 4.232505 16 H 2.780457 2.922332 3.406444 4.175537 4.053044 6 7 8 9 10 6 C 0.000000 7 H 1.088473 0.000000 8 H 1.086511 1.824710 0.000000 9 C 2.733372 3.529087 2.780457 0.000000 10 H 3.257720 4.097598 2.922332 1.090533 0.000000 11 C 3.134959 4.038956 3.406444 1.442589 2.170423 12 H 4.075837 5.046336 4.175536 2.156791 2.463266 13 H 3.508568 4.232505 4.053044 2.150125 3.082888 14 C 2.116015 2.543179 2.418747 1.375893 2.120561 15 H 2.543179 2.706925 2.564128 2.141712 2.454086 16 H 2.418747 2.564127 3.091633 2.138842 3.084306 11 12 13 14 15 11 C 0.000000 12 H 1.092269 0.000000 13 H 1.091989 1.794691 0.000000 14 C 2.442619 3.395743 2.739633 0.000000 15 H 3.432119 4.289938 3.807627 1.088473 0.000000 16 H 2.744050 3.787215 2.598748 1.086511 1.824710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5135656 4.0590408 2.4541358 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6238446466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.562238491 A.U. after 12 cycles Convg = 0.6537D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D+02 7.96D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.63D+01 7.88D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.81D-02 6.47D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.46D-04 2.18D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.95D-08 5.57D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.90D-11 1.26D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.84D-14 1.96D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 66.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000359838 -0.001914853 0.000519405 2 1 0.000193836 -0.000035091 -0.000049559 3 6 -0.015731995 0.001287757 0.002882286 4 1 -0.000451564 -0.000148003 -0.000073907 5 1 0.000034356 0.000042514 0.000267440 6 6 0.017486892 0.000684024 -0.003671384 7 1 0.000784137 -0.000034683 -0.000119726 8 1 -0.000373441 0.000118309 0.000417577 9 6 0.000359802 -0.001914852 -0.000519417 10 1 -0.000193836 -0.000035089 0.000049549 11 6 0.015732019 0.001287624 -0.002882273 12 1 0.000451559 -0.000148005 0.000073904 13 1 -0.000034362 0.000042513 -0.000267441 14 6 -0.017486868 0.000684198 0.003671399 15 1 -0.000784137 -0.000034674 0.000119725 16 1 0.000373441 0.000118310 -0.000417578 ------------------------------------------------------------------- Cartesian Forces: Max 0.017486892 RMS 0.004926844 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 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 = 0.32357 NET REACTION COORDINATE UP TO THIS POINT = 0.97080 # 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 1.430137 -0.013310 0.261889 2 1 0 1.831499 -0.003850 1.275834 3 6 0 0.857868 1.226239 -0.237066 4 1 0 1.283198 2.138863 0.188401 5 1 0 0.826038 1.304884 -1.326740 6 6 0 1.048964 -1.212713 -0.272655 7 1 0 1.354710 -2.150025 0.187903 8 1 0 0.786628 -1.292669 -1.323383 9 6 0 -1.430138 -0.013296 -0.261889 10 1 0 -1.831499 -0.003831 -1.275834 11 6 0 -0.857855 1.226248 0.237066 12 1 0 -1.283177 2.138876 -0.188401 13 1 0 -0.826024 1.304893 1.326740 14 6 0 -1.048976 -1.212703 0.272655 15 1 0 -1.354732 -2.150011 -0.187903 16 1 0 -0.786641 -1.292662 1.323383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090534 0.000000 3 C 1.453593 2.179436 0.000000 4 H 2.158435 2.464622 1.093074 0.000000 5 H 2.150887 3.081741 1.092972 1.788902 0.000000 6 C 1.367333 2.114599 2.446687 3.391239 2.738446 7 H 2.139325 2.452955 3.438984 4.289484 3.809204 8 H 2.136341 3.083624 2.744096 3.782524 2.597855 9 C 2.907837 3.605961 2.602313 3.492384 2.821672 10 H 3.605961 4.464141 3.134454 4.054191 2.962740 11 C 2.602313 3.134454 1.780030 2.327949 2.299384 12 H 3.492384 4.054191 2.327949 2.593889 2.537744 13 H 2.821672 2.962740 2.299384 2.537744 3.125742 14 C 2.754027 3.280980 3.137564 4.084009 3.523065 15 H 3.538828 4.111034 4.036965 5.049230 4.241345 16 H 2.770851 2.918553 3.388845 4.165067 4.046125 6 7 8 9 10 6 C 0.000000 7 H 1.088185 0.000000 8 H 1.085929 1.828048 0.000000 9 C 2.754027 3.538828 2.770851 0.000000 10 H 3.280980 4.111034 2.918553 1.090534 0.000000 11 C 3.137564 4.036964 3.388845 1.453593 2.179436 12 H 4.084009 5.049230 4.165067 2.158435 2.464622 13 H 3.523065 4.241345 4.046125 2.150887 3.081741 14 C 2.167652 2.581369 2.433757 1.367333 2.114599 15 H 2.581369 2.735381 2.570948 2.139325 2.452955 16 H 2.433757 2.570948 3.079049 2.136341 3.083624 11 12 13 14 15 11 C 0.000000 12 H 1.093074 0.000000 13 H 1.092972 1.788902 0.000000 14 C 2.446687 3.391239 2.738447 0.000000 15 H 3.438984 4.289484 3.809204 1.088185 0.000000 16 H 2.744096 3.782524 2.597855 1.085929 1.828048 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5127717 4.0482042 2.4496571 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6082672881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.565774470 A.U. after 12 cycles Convg = 0.5706D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.39D+01 7.36D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.40D+01 8.49D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.47D-02 6.09D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.24D-04 2.02D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.00D-08 4.81D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.87D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.14D-14 2.03D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 65.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000574461 -0.001853073 0.000778672 2 1 0.000299372 0.000005064 -0.000082736 3 6 -0.017708714 0.001315070 0.003355391 4 1 -0.000561401 -0.000153303 -0.000081993 5 1 -0.000085345 0.000020544 0.000292496 6 6 0.021117213 0.000587507 -0.004514534 7 1 0.001169316 -0.000035224 -0.000205756 8 1 -0.000381115 0.000113379 0.000484624 9 6 0.000574440 -0.001853072 -0.000778681 10 1 -0.000299370 0.000005067 0.000082734 11 6 0.017708734 0.001314901 -0.003355390 12 1 0.000561399 -0.000153308 0.000081992 13 1 0.000085342 0.000020545 -0.000292497 14 6 -0.021117211 0.000587737 0.004514546 15 1 -0.001169316 -0.000035211 0.000205758 16 1 0.000381118 0.000113378 -0.000484624 ------------------------------------------------------------------- Cartesian Forces: Max 0.021117213 RMS 0.005773355 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 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 = 0.32356 NET REACTION COORDINATE UP TO THIS POINT = 1.29435 # 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 1.429375 -0.015495 0.262868 2 1 0 1.836365 -0.003411 1.274534 3 6 0 0.836860 1.227706 -0.232994 4 1 0 1.275277 2.137378 0.187394 5 1 0 0.824377 1.305028 -1.324049 6 6 0 1.075128 -1.211985 -0.277936 7 1 0 1.373415 -2.150502 0.184566 8 1 0 0.780740 -1.291409 -1.319698 9 6 0 -1.429375 -0.015481 -0.262868 10 1 0 -1.836365 -0.003392 -1.274533 11 6 0 -0.836848 1.227714 0.232994 12 1 0 -1.275255 2.137391 -0.187394 13 1 0 -0.824364 1.305036 1.324049 14 6 0 -1.075141 -1.211975 0.277936 15 1 0 -1.373437 -2.150488 -0.184566 16 1 0 -0.780753 -1.291401 1.319698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090530 0.000000 3 C 1.463728 2.187989 0.000000 4 H 2.159700 2.465698 1.093818 0.000000 5 H 2.151303 3.080383 1.093862 1.783417 0.000000 6 C 1.359981 2.109572 2.451711 3.387451 2.737259 7 H 2.137175 2.452010 3.445944 4.289003 3.810255 8 H 2.133822 3.082745 2.744087 3.777893 2.596807 9 C 2.906690 3.609543 2.585000 3.486069 2.819440 10 H 3.609544 4.470648 3.121945 4.049994 2.965462 11 C 2.585000 3.121945 1.737367 2.300139 2.278163 12 H 3.486069 4.049993 2.300139 2.577922 2.528491 13 H 2.819440 2.965462 2.278163 2.528491 3.119418 14 C 2.775678 3.306161 3.141471 4.092777 3.536923 15 H 3.551639 4.128164 4.037320 5.053695 4.250811 16 H 2.762153 2.917236 3.372451 4.155225 4.038228 6 7 8 9 10 6 C 0.000000 7 H 1.087977 0.000000 8 H 1.085468 1.830877 0.000000 9 C 2.775678 3.551639 2.762153 0.000000 10 H 3.306161 4.128164 2.917236 1.090530 0.000000 11 C 3.141470 4.037320 3.372451 1.463728 2.187989 12 H 4.092777 5.053695 4.155225 2.159700 2.465698 13 H 3.536923 4.250811 4.038227 2.151303 3.080383 14 C 2.220957 2.623924 2.450109 1.359981 2.109572 15 H 2.623924 2.771543 2.582057 2.137175 2.452009 16 H 2.450109 2.582057 3.066703 2.133822 3.082745 11 12 13 14 15 11 C 0.000000 12 H 1.093818 0.000000 13 H 1.093862 1.783417 0.000000 14 C 2.451711 3.387451 2.737259 0.000000 15 H 3.445944 4.289003 3.810255 1.087977 0.000000 16 H 2.744087 3.777893 2.596808 1.085468 1.830877 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5118870 4.0322778 2.4433427 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5670765048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.569722295 A.U. after 11 cycles Convg = 0.9756D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.22D+01 6.70D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.16D+01 8.83D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.40D-02 5.75D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-04 1.82D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.79D-08 4.59D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.75D-11 1.09D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.33D-14 2.09D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 64.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000738863 -0.001504657 0.001015444 2 1 0.000396761 0.000071050 -0.000115244 3 6 -0.017607136 0.001122676 0.003407629 4 1 -0.000626271 -0.000141164 -0.000084448 5 1 -0.000216959 -0.000019479 0.000297042 6 6 0.023309540 0.000410274 -0.005090914 7 1 0.001584053 -0.000015308 -0.000304226 8 1 -0.000291886 0.000076561 0.000526968 9 6 0.000738847 -0.001504656 -0.001015453 10 1 -0.000396759 0.000071054 0.000115242 11 6 0.017607153 0.001122500 -0.003407633 12 1 0.000626271 -0.000141170 0.000084446 13 1 0.000216957 -0.000019481 -0.000297043 14 6 -0.023309543 0.000410528 0.005090927 15 1 -0.001584054 -0.000015290 0.000304228 16 1 0.000291888 0.000076562 -0.000526968 ------------------------------------------------------------------- Cartesian Forces: Max 0.023309543 RMS 0.006123203 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 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 = 0.32352 NET REACTION COORDINATE UP TO THIS POINT = 1.61788 # 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 1.428516 -0.017094 0.264056 2 1 0 1.842312 -0.002012 1.272908 3 6 0 0.817620 1.228819 -0.229231 4 1 0 1.267078 2.136088 0.186339 5 1 0 0.821135 1.304516 -1.321221 6 6 0 1.102285 -1.211520 -0.283567 7 1 0 1.397137 -2.150448 0.179964 8 1 0 0.776717 -1.290821 -1.315654 9 6 0 -1.428516 -0.017080 -0.264056 10 1 0 -1.842312 -0.001993 -1.272908 11 6 0 -0.817607 1.228828 0.229231 12 1 0 -1.267056 2.136101 -0.186339 13 1 0 -0.821122 1.304525 1.321221 14 6 0 -1.102297 -1.211509 0.283567 15 1 0 -1.397159 -2.150434 -0.179964 16 1 0 -0.776731 -1.290813 1.315654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090522 0.000000 3 C 1.472694 2.195760 0.000000 4 H 2.160624 2.466373 1.094462 0.000000 5 H 2.151434 3.078851 1.094616 1.778514 0.000000 6 C 1.353872 2.105508 2.457487 3.384442 2.736094 7 H 2.135241 2.451221 3.452930 4.288513 3.810789 8 H 2.131362 3.081749 2.744189 3.773611 2.595723 9 C 2.905432 3.613973 2.568775 3.479255 2.815163 10 H 3.613973 4.478575 3.111173 4.045874 2.967028 11 C 2.568775 3.111173 1.698281 2.273955 2.257235 12 H 3.479255 4.045874 2.273955 2.561390 2.517942 13 H 2.815163 2.967027 2.257235 2.517942 3.111191 14 C 2.798575 3.333527 3.147101 4.102413 3.550397 15 H 3.568295 4.149786 4.040671 5.060296 4.261452 16 H 2.755237 2.919284 3.358150 4.146824 4.030139 6 7 8 9 10 6 C 0.000000 7 H 1.087835 0.000000 8 H 1.085121 1.833235 0.000000 9 C 2.798575 3.568294 2.755237 0.000000 10 H 3.333527 4.149786 2.919284 1.090522 0.000000 11 C 3.147101 4.040671 3.358150 1.472694 2.195760 12 H 4.102413 5.060296 4.146824 2.160624 2.466373 13 H 3.550397 4.261452 4.030139 2.151434 3.078851 14 C 2.276362 2.671986 2.468703 1.353872 2.105508 15 H 2.671986 2.817381 2.598935 2.135241 2.451221 16 H 2.468702 2.598934 3.055647 2.131362 3.081749 11 12 13 14 15 11 C 0.000000 12 H 1.094462 0.000000 13 H 1.094616 1.778514 0.000000 14 C 2.457487 3.384442 2.736094 0.000000 15 H 3.452930 4.288513 3.810789 1.087835 0.000000 16 H 2.744189 3.773611 2.595724 1.085121 1.833235 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5110742 4.0096419 2.4347227 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4812008412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573782445 A.U. after 11 cycles Convg = 0.9922D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.72D+01 6.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D+01 8.84D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.70D-02 5.47D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.96D-05 1.66D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.52D-08 4.27D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.47D-11 1.01D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.28D-14 2.16D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 63.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000745327 -0.001021765 0.001173772 2 1 0.000472722 0.000150962 -0.000142466 3 6 -0.015645484 0.000767154 0.003037819 4 1 -0.000623795 -0.000115585 -0.000088053 5 1 -0.000314173 -0.000070060 0.000268253 6 6 0.024109950 0.000250944 -0.005347646 7 1 0.001981406 0.000026315 -0.000399493 8 1 -0.000114847 0.000011977 0.000530827 9 6 0.000745312 -0.001021763 -0.001173779 10 1 -0.000472719 0.000150967 0.000142464 11 6 0.015645495 0.000766994 -0.003037823 12 1 0.000623796 -0.000115591 0.000088052 13 1 0.000314172 -0.000070063 -0.000268254 14 6 -0.024109947 0.000251200 0.005347658 15 1 -0.001981406 0.000026336 0.000399496 16 1 0.000114847 0.000011979 -0.000530827 ------------------------------------------------------------------- Cartesian Forces: Max 0.024109950 RMS 0.006030337 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= -0.0016860058 Current lowest Hessian eigenvalue = 0.0001577029 Pt 6 Step number 1 out of a maximum of 20 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 = 0.32346 NET REACTION COORDINATE UP TO THIS POINT = 1.94134 # 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 1.427753 -0.018125 0.265416 2 1 0 1.849366 0.000520 1.270956 3 6 0 0.800862 1.229503 -0.225995 4 1 0 1.259094 2.135039 0.185110 5 1 0 0.816808 1.303227 -1.318600 6 6 0 1.130568 -1.211228 -0.289518 7 1 0 1.426773 -2.149635 0.173995 8 1 0 0.775408 -1.291175 -1.311494 9 6 0 -1.427753 -0.018110 -0.265416 10 1 0 -1.849366 0.000539 -1.270956 11 6 0 -0.800849 1.229511 0.225995 12 1 0 -1.259072 2.135051 -0.185110 13 1 0 -0.816795 1.303236 1.318600 14 6 0 -1.130581 -1.211216 0.289518 15 1 0 -1.426795 -2.149620 -0.173995 16 1 0 -0.775421 -1.291167 1.311494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090512 0.000000 3 C 1.480220 2.202413 0.000000 4 H 2.161251 2.466506 1.094979 0.000000 5 H 2.151356 3.077178 1.095206 1.774449 0.000000 6 C 1.348987 2.102400 2.463718 3.382202 2.734947 7 H 2.133470 2.450525 3.459816 4.287967 3.810794 8 H 2.129050 3.080732 2.744589 3.769975 2.594742 9 C 2.904428 3.619434 2.554372 3.472488 2.809481 10 H 3.619434 4.487977 3.102580 4.042121 2.967786 11 C 2.554372 3.102580 1.664263 2.250560 2.237861 12 H 3.472488 4.042121 2.250560 2.545236 2.507192 13 H 2.809481 2.967786 2.237861 2.507192 3.102174 14 C 2.822963 3.363273 3.154890 4.113255 3.563817 15 H 3.589540 4.176628 4.047669 5.069641 4.273878 16 H 2.751162 2.925681 3.346986 4.140879 4.022868 6 7 8 9 10 6 C 0.000000 7 H 1.087745 0.000000 8 H 1.084880 1.835185 0.000000 9 C 2.822963 3.589540 2.751162 0.000000 10 H 3.363273 4.176627 2.925681 1.090512 0.000000 11 C 3.154890 4.047669 3.346986 1.480220 2.202413 12 H 4.113255 5.069641 4.140879 2.161251 2.466506 13 H 3.563817 4.273877 4.022868 2.151356 3.077178 14 C 2.334112 2.726542 2.490467 1.348987 2.102400 15 H 2.726542 2.874708 2.623076 2.133470 2.450525 16 H 2.490467 2.623076 3.047152 2.129050 3.080732 11 12 13 14 15 11 C 0.000000 12 H 1.094979 0.000000 13 H 1.095206 1.774449 0.000000 14 C 2.463718 3.382202 2.734948 0.000000 15 H 3.459816 4.287967 3.810794 1.087745 0.000000 16 H 2.744589 3.769975 2.594742 1.084880 1.835185 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5106031 3.9784809 2.4232609 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3265313049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.577713047 A.U. after 12 cycles Convg = 0.3585D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.68D+01 5.34D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D+01 8.55D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.96D-02 5.25D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.00D-05 1.65D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.35D-08 3.86D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.06D-11 9.55D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.33D-14 2.16D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 62.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000497488 -0.000555788 0.001210995 2 1 0.000521015 0.000227993 -0.000161122 3 6 -0.012424754 0.000336429 0.002345633 4 1 -0.000546650 -0.000085253 -0.000099168 5 1 -0.000346253 -0.000122039 0.000207814 6 6 0.023695790 0.000175991 -0.005259586 7 1 0.002304118 0.000088935 -0.000476766 8 1 0.000117188 -0.000066338 0.000491409 9 6 0.000497471 -0.000555787 -0.001210997 10 1 -0.000521013 0.000227998 0.000161122 11 6 0.012424755 0.000336299 -0.002345637 12 1 0.000546650 -0.000085258 0.000099168 13 1 0.000346252 -0.000122043 -0.000207815 14 6 -0.023695776 0.000176236 0.005259592 15 1 -0.002304118 0.000088958 0.000476768 16 1 -0.000117188 -0.000066335 -0.000491409 ------------------------------------------------------------------- Cartesian Forces: Max 0.023695790 RMS 0.005619327 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 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 = 0.32337 NET REACTION COORDINATE UP TO THIS POINT = 2.26470 # 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 1.427417 -0.018647 0.266862 2 1 0 1.857533 0.004253 1.268699 3 6 0 0.787251 1.229695 -0.223504 4 1 0 1.252023 2.134216 0.183515 5 1 0 0.812104 1.301067 -1.316529 6 6 0 1.159898 -1.210990 -0.295667 7 1 0 1.462737 -2.147804 0.166677 8 1 0 0.777619 -1.292661 -1.307518 9 6 0 -1.427417 -0.018633 -0.266862 10 1 0 -1.857533 0.004272 -1.268699 11 6 0 -0.787239 1.229703 0.223504 12 1 0 -1.252001 2.134228 -0.183515 13 1 0 -0.812091 1.301075 1.316529 14 6 0 -1.159910 -1.210978 0.295667 15 1 0 -1.462759 -2.147789 -0.166677 16 1 0 -0.777632 -1.292653 1.307518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090504 0.000000 3 C 1.486146 2.207687 0.000000 4 H 2.161603 2.465970 1.095369 0.000000 5 H 2.151135 3.075394 1.095635 1.771382 0.000000 6 C 1.345246 2.100179 2.470024 3.380607 2.733779 7 H 2.131805 2.449830 3.466414 4.287234 3.810241 8 H 2.126974 3.079787 2.745443 3.767190 2.593972 9 C 2.904297 3.626205 2.542628 3.466554 2.803366 10 H 3.626206 4.498899 3.096607 4.039173 2.968320 11 C 2.542628 3.096607 1.636715 2.231217 2.221416 12 H 3.466554 4.039173 2.231217 2.530780 2.497681 13 H 2.803366 2.968320 2.221416 2.497681 3.093703 14 C 2.848990 3.395370 3.165101 4.125569 3.577483 15 H 3.615843 4.209029 4.058716 5.082149 4.288563 16 H 2.751054 2.937272 3.339929 4.138395 4.017495 6 7 8 9 10 6 C 0.000000 7 H 1.087702 0.000000 8 H 1.084734 1.836820 0.000000 9 C 2.848990 3.615842 2.751054 0.000000 10 H 3.395370 4.209029 2.937272 1.090504 0.000000 11 C 3.165101 4.058716 3.339929 1.486146 2.207687 12 H 4.125569 5.082149 4.138395 2.161603 2.465970 13 H 3.577483 4.288563 4.017495 2.151135 3.075394 14 C 2.393989 2.787931 2.516127 1.345246 2.100179 15 H 2.787931 2.944427 2.655571 2.131805 2.449830 16 H 2.516127 2.655571 3.042568 2.126974 3.079787 11 12 13 14 15 11 C 0.000000 12 H 1.095369 0.000000 13 H 1.095635 1.771382 0.000000 14 C 2.470024 3.380607 2.733779 0.000000 15 H 3.466414 4.287234 3.810241 1.087702 0.000000 16 H 2.745443 3.767190 2.593973 1.084734 1.836820 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5108746 3.9374151 2.4085410 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0800702413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.581364995 A.U. after 12 cycles Convg = 0.3513D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.65D+01 5.04D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D+01 8.03D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.19D-02 5.07D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.31D-05 1.72D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.24D-08 3.38D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.99D-11 8.97D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.48D-14 2.30D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 61.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025021 -0.000205627 0.001115766 2 1 0.000542913 0.000285874 -0.000170202 3 6 -0.008843906 -0.000079137 0.001529383 4 1 -0.000415912 -0.000060439 -0.000118885 5 1 -0.000313542 -0.000166914 0.000132636 6 6 0.022384788 0.000196840 -0.004857338 7 1 0.002498475 0.000167943 -0.000525420 8 1 0.000355204 -0.000138620 0.000415748 9 6 -0.000025038 -0.000205626 -0.001115764 10 1 -0.000542911 0.000285879 0.000170202 11 6 0.008843897 -0.000079231 -0.001529385 12 1 0.000415911 -0.000060444 0.000118886 13 1 0.000313541 -0.000166918 -0.000132636 14 6 -0.022384764 0.000197068 0.004857337 15 1 -0.002498473 0.000167968 0.000525421 16 1 -0.000355204 -0.000138615 -0.000415748 ------------------------------------------------------------------- Cartesian Forces: Max 0.022384788 RMS 0.005058670 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 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 = 0.32329 NET REACTION COORDINATE UP TO THIS POINT = 2.58799 # 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 1.427914 -0.018761 0.268265 2 1 0 1.866753 0.009085 1.266184 3 6 0 0.777047 1.229372 -0.221876 4 1 0 1.246464 2.133529 0.181369 5 1 0 0.807721 1.298019 -1.315225 6 6 0 1.189924 -1.210681 -0.301793 7 1 0 1.504456 -2.144759 0.158248 8 1 0 0.783825 -1.295280 -1.304014 9 6 0 -1.427915 -0.018747 -0.268265 10 1 0 -1.866753 0.009104 -1.266184 11 6 0 -0.777034 1.229380 0.221876 12 1 0 -1.246442 2.133541 -0.181369 13 1 0 -0.807708 1.298027 1.315225 14 6 0 -1.189936 -1.210669 0.301793 15 1 0 -1.504478 -2.144743 -0.158248 16 1 0 -0.783838 -1.295273 1.304014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090503 0.000000 3 C 1.490538 2.211534 0.000000 4 H 2.161672 2.464720 1.095653 0.000000 5 H 2.150811 3.073527 1.095931 1.769283 0.000000 6 C 1.342490 2.098685 2.476028 3.379405 2.732526 7 H 2.130218 2.449045 3.472518 4.286121 3.809104 8 H 2.125186 3.078965 2.746806 3.765253 2.593433 9 C 2.905791 3.634576 2.534129 3.462190 2.797868 10 H 3.634576 4.511314 3.093431 4.037414 2.969263 11 C 2.534128 3.093430 1.616194 2.216679 2.208809 12 H 3.462190 4.037413 2.216679 2.519158 2.490645 13 H 2.797868 2.969262 2.208809 2.490645 3.086888 14 C 2.876615 3.429461 3.177586 4.139348 3.591504 15 H 3.647004 4.246549 4.073581 5.097708 4.305516 16 H 2.755741 2.954388 3.337444 4.139944 4.014802 6 7 8 9 10 6 C 0.000000 7 H 1.087690 0.000000 8 H 1.084675 1.838242 0.000000 9 C 2.876615 3.647004 2.755741 0.000000 10 H 3.429461 4.246549 2.954388 1.090503 0.000000 11 C 3.177586 4.073581 3.337444 1.490538 2.211534 12 H 4.139348 5.097708 4.139944 2.161672 2.464720 13 H 3.591503 4.305516 4.014802 2.150811 3.073527 14 C 2.455209 2.855325 2.545881 1.342490 2.098685 15 H 2.855325 3.025534 2.696423 2.130218 2.449045 16 H 2.545881 2.696423 3.042923 2.125186 3.078965 11 12 13 14 15 11 C 0.000000 12 H 1.095653 0.000000 13 H 1.095931 1.769283 0.000000 14 C 2.476028 3.379405 2.732526 0.000000 15 H 3.472518 4.286121 3.809104 1.087690 0.000000 16 H 2.746806 3.765253 2.593434 1.084675 1.838242 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5123873 3.8864412 2.3905594 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7321945244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.584685735 A.U. after 12 cycles Convg = 0.2967D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.64D+01 5.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D+01 7.40D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.37D-02 4.88D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.52D-05 1.76D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.42D-08 3.45D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.10D-11 8.73D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.61D-14 2.32D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 61.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000722280 0.000009242 0.000920048 2 1 0.000544733 0.000316861 -0.000170868 3 6 -0.005765796 -0.000422367 0.000805247 4 1 -0.000276625 -0.000046840 -0.000141735 5 1 -0.000246971 -0.000199221 0.000065290 6 6 0.020572352 0.000280877 -0.004241297 7 1 0.002537594 0.000251475 -0.000540426 8 1 0.000553787 -0.000190119 0.000321684 9 6 -0.000722290 0.000009248 -0.000920045 10 1 -0.000544732 0.000316866 0.000170869 11 6 0.005765779 -0.000422430 -0.000805247 12 1 0.000276623 -0.000046843 0.000141735 13 1 0.000246969 -0.000199224 -0.000065290 14 6 -0.020572326 0.000281087 0.004241293 15 1 -0.002537590 0.000251501 0.000540427 16 1 -0.000553787 -0.000190113 -0.000321685 ------------------------------------------------------------------- Cartesian Forces: Max 0.020572352 RMS 0.004493510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 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 = 0.32330 NET REACTION COORDINATE UP TO THIS POINT = 2.91129 # 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 1.429568 -0.018572 0.269495 2 1 0 1.876895 0.014786 1.263477 3 6 0 0.769845 1.228543 -0.221050 4 1 0 1.242537 2.132853 0.178584 5 1 0 0.804016 1.294156 -1.314688 6 6 0 1.220199 -1.210201 -0.307661 7 1 0 1.550379 -2.140448 0.149157 8 1 0 0.793982 -1.298849 -1.301165 9 6 0 -1.429568 -0.018557 -0.269495 10 1 0 -1.876895 0.014805 -1.263477 11 6 0 -0.769832 1.228551 0.221050 12 1 0 -1.242515 2.132866 -0.178585 13 1 0 -0.804002 1.294165 1.314688 14 6 0 -1.220211 -1.210188 0.307660 15 1 0 -1.550401 -2.140432 -0.149157 16 1 0 -0.793995 -1.298841 1.301165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090512 0.000000 3 C 1.493708 2.214179 0.000000 4 H 2.161452 2.462846 1.095866 0.000000 5 H 2.150397 3.071611 1.096137 1.767930 0.000000 6 C 1.340493 2.097693 2.481490 3.378305 2.731139 7 H 2.128716 2.448133 3.477986 4.284476 3.807414 8 H 2.123688 3.078267 2.748625 3.763966 2.593060 9 C 2.909496 3.644696 2.528838 3.459695 2.793661 10 H 3.644696 4.525089 3.092740 4.036895 2.970966 11 C 2.528838 3.092740 1.601892 2.206625 2.199953 12 H 3.459695 4.036895 2.206625 2.510588 2.486454 13 H 2.793661 2.970966 2.199953 2.486454 3.082100 14 C 2.905639 3.464998 3.191750 4.154241 3.605725 15 H 3.682088 4.287989 4.091296 5.115553 4.324134 16 H 2.765441 2.976691 3.339222 4.145380 4.014967 6 7 8 9 10 6 C 0.000000 7 H 1.087686 0.000000 8 H 1.084698 1.839526 0.000000 9 C 2.905639 3.682088 2.765441 0.000000 10 H 3.464999 4.287989 2.976691 1.090512 0.000000 11 C 3.191750 4.091295 3.339222 1.493708 2.214179 12 H 4.154241 5.115553 4.145380 2.161452 2.462846 13 H 3.605725 4.324134 4.014967 2.150397 3.071611 14 C 2.516788 2.926889 2.579371 1.340493 2.097693 15 H 2.926889 3.115096 2.744361 2.128716 2.448133 16 H 2.579371 2.744360 3.048572 2.123688 3.078267 11 12 13 14 15 11 C 0.000000 12 H 1.095866 0.000000 13 H 1.096137 1.767930 0.000000 14 C 2.481490 3.378305 2.731139 0.000000 15 H 3.477986 4.284476 3.807415 1.087686 0.000000 16 H 2.748625 3.763966 2.593060 1.084698 1.839526 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5156162 3.8272611 2.3698413 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2947014657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.587682348 A.U. after 11 cycles Convg = 0.5854D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.63D+01 5.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D+01 7.31D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.47D-02 5.28D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.61D-05 1.75D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.52D-08 3.67D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.16D-11 8.24D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.70D-14 2.59D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 60.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001421152 0.000131231 0.000683787 2 1 0.000531861 0.000324905 -0.000165070 3 6 -0.003604414 -0.000684428 0.000287738 4 1 -0.000169544 -0.000042536 -0.000160567 5 1 -0.000183693 -0.000218013 0.000018361 6 6 0.018587586 0.000384562 -0.003547288 7 1 0.002439915 0.000322067 -0.000522263 8 1 0.000691089 -0.000217886 0.000229706 9 6 -0.001421152 0.000131243 -0.000683786 10 1 -0.000531860 0.000324910 0.000165071 11 6 0.003604393 -0.000684467 -0.000287736 12 1 0.000169542 -0.000042538 0.000160568 13 1 0.000183690 -0.000218016 -0.000018360 14 6 -0.018587568 0.000384753 0.003547284 15 1 -0.002439910 0.000322092 0.000522263 16 1 -0.000691089 -0.000217880 -0.000229707 ------------------------------------------------------------------- Cartesian Forces: Max 0.018587586 RMS 0.003988200 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 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 = 0.32340 NET REACTION COORDINATE UP TO THIS POINT = 3.23469 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.432495 -0.018150 0.270474 2 1 0 1.887772 0.021143 1.260644 3 6 0 0.764821 1.227223 -0.220856 4 1 0 1.239849 2.132104 0.175170 5 1 0 0.800902 1.289587 -1.314773 6 6 0 1.250408 -1.209492 -0.313109 7 1 0 1.598723 -2.134954 0.139912 8 1 0 0.807687 -1.303126 -1.299019 9 6 0 -1.432495 -0.018136 -0.270474 10 1 0 -1.887772 0.021162 -1.260644 11 6 0 -0.764808 1.227231 0.220856 12 1 0 -1.239827 2.132116 -0.175170 13 1 0 -0.800889 1.289596 1.314773 14 6 0 -1.250420 -1.209479 0.313109 15 1 0 -1.598745 -2.134938 -0.139912 16 1 0 -0.807701 -1.303118 1.299018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090531 0.000000 3 C 1.496044 2.215963 0.000000 4 H 2.160969 2.460531 1.096038 0.000000 5 H 2.149906 3.069693 1.096288 1.767043 0.000000 6 C 1.339036 2.096996 2.486339 3.377098 2.729613 7 H 2.127331 2.447110 3.482784 4.282268 3.805275 8 H 2.122464 3.077685 2.750807 3.763084 2.592771 9 C 2.915612 3.656507 2.526179 3.458837 2.790836 10 H 3.656507 4.540004 3.093864 4.037283 2.973349 11 C 2.526179 3.093864 1.592129 2.199894 2.193968 12 H 3.458837 4.037283 2.199894 2.504303 2.484578 13 H 2.790836 2.973349 2.193968 2.484578 3.079002 14 C 2.935833 3.501501 3.206841 4.169730 3.619842 15 H 3.719896 4.331979 4.110611 5.134641 4.343499 16 H 2.779842 3.003450 3.344468 4.154064 4.017665 6 7 8 9 10 6 C 0.000000 7 H 1.087673 0.000000 8 H 1.084798 1.840705 0.000000 9 C 2.935833 3.719896 2.779842 0.000000 10 H 3.501501 4.331979 3.003451 1.090531 0.000000 11 C 3.206841 4.110611 3.344468 1.496044 2.215963 12 H 4.169730 5.134641 4.154064 2.160969 2.460531 13 H 3.619842 4.343499 4.017665 2.149906 3.069693 14 C 2.578040 3.000687 2.616015 1.339036 2.096996 15 H 3.000687 3.209689 2.797563 2.127331 2.447110 16 H 2.616014 2.797563 3.059293 2.122464 3.077685 11 12 13 14 15 11 C 0.000000 12 H 1.096038 0.000000 13 H 1.096288 1.767043 0.000000 14 C 2.486339 3.377098 2.729613 0.000000 15 H 3.482784 4.282268 3.805275 1.087673 0.000000 16 H 2.750807 3.763084 2.592771 1.084798 1.840705 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5208912 3.7624057 2.3471825 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7932561466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.590378637 A.U. after 11 cycles Convg = 0.3695D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.62D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D+01 7.37D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.49D-02 4.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.59D-05 1.71D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.57D-08 3.71D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.57D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.73D-14 2.89D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 60.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001982723 0.000210358 0.000458531 2 1 0.000505696 0.000319011 -0.000154595 3 6 -0.002283576 -0.000881791 -0.000037692 4 1 -0.000107015 -0.000042174 -0.000172741 5 1 -0.000142195 -0.000226143 -0.000009779 6 6 0.016631090 0.000478394 -0.002884274 7 1 0.002253473 0.000368487 -0.000477810 8 1 0.000769073 -0.000226243 0.000154066 9 6 -0.001982714 0.000210378 -0.000458534 10 1 -0.000505693 0.000319017 0.000154596 11 6 0.002283555 -0.000881816 0.000037696 12 1 0.000107014 -0.000042175 0.000172741 13 1 0.000142192 -0.000226145 0.000009780 14 6 -0.016631080 0.000478567 0.002884272 15 1 -0.002253467 0.000368510 0.000477809 16 1 -0.000769074 -0.000226235 -0.000154067 ------------------------------------------------------------------- Cartesian Forces: Max 0.016631090 RMS 0.003546858 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32350 NET REACTION COORDINATE UP TO THIS POINT = 3.55819 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436641 -0.017523 0.271179 2 1 0 1.899144 0.028029 1.257760 3 6 0 0.761175 1.225418 -0.221137 4 1 0 1.237830 2.131254 0.171147 5 1 0 0.798068 1.284384 -1.315335 6 6 0 1.280420 -1.208532 -0.318070 7 1 0 1.648066 -2.128426 0.130944 8 1 0 0.824433 -1.307898 -1.297532 9 6 0 -1.436642 -0.017509 -0.271179 10 1 0 -1.899144 0.028048 -1.257760 11 6 0 -0.761162 1.225426 0.221137 12 1 0 -1.237808 2.131266 -0.171147 13 1 0 -0.798055 1.284392 1.315335 14 6 0 -1.280432 -1.208519 0.318070 15 1 0 -1.648088 -2.128409 -0.130944 16 1 0 -0.824446 -1.307889 1.297531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090562 0.000000 3 C 1.497843 2.217173 0.000000 4 H 2.160272 2.457971 1.096186 0.000000 5 H 2.149364 3.067836 1.096406 1.766410 0.000000 6 C 1.337955 2.096460 2.490608 3.375695 2.727972 7 H 2.126094 2.446028 3.486948 4.279577 3.802827 8 H 2.121490 3.077210 2.753237 3.762403 2.592477 9 C 2.924023 3.669768 2.525425 3.459137 2.789106 10 H 3.669768 4.555748 3.096059 4.038051 2.976012 11 C 2.525425 3.096059 1.585282 2.195220 2.189845 12 H 3.459137 4.038050 2.195220 2.499189 2.484183 13 H 2.789106 2.976012 2.189845 2.484183 3.077017 14 C 2.967012 3.538612 3.222260 4.185369 3.633558 15 H 3.759401 4.377394 4.130477 5.154076 4.362753 16 H 2.798385 3.033843 3.352342 4.165264 4.022375 6 7 8 9 10 6 C 0.000000 7 H 1.087650 0.000000 8 H 1.084962 1.841788 0.000000 9 C 2.967012 3.759401 2.798385 0.000000 10 H 3.538612 4.377394 3.033843 1.090562 0.000000 11 C 3.222260 4.130477 3.352342 1.497843 2.217173 12 H 4.185369 5.154076 4.165264 2.160272 2.457971 13 H 3.633558 4.362753 4.022375 2.149364 3.067836 14 C 2.638681 3.075280 2.655278 1.337955 2.096460 15 H 3.075280 3.306541 2.854386 2.126094 2.446028 16 H 2.655278 2.854386 3.074598 2.121490 3.077210 11 12 13 14 15 11 C 0.000000 12 H 1.096186 0.000000 13 H 1.096406 1.766410 0.000000 14 C 2.490608 3.375695 2.727972 0.000000 15 H 3.486948 4.279577 3.802827 1.087650 0.000000 16 H 2.753237 3.762403 2.592477 1.084962 1.841788 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5283727 3.6941826 2.3233222 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2539127993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.592797748 A.U. after 10 cycles Convg = 0.9923D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.61D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D+01 7.37D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.42D-02 4.92D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.49D-05 1.63D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.57D-08 3.59D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.22D-11 8.50D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.84D-14 2.96D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 60.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002356605 0.000271934 0.000270406 2 1 0.000466697 0.000305933 -0.000140322 3 6 -0.001529349 -0.001028302 -0.000241817 4 1 -0.000078430 -0.000042248 -0.000180588 5 1 -0.000121886 -0.000228127 -0.000026497 6 6 0.014801463 0.000550400 -0.002305449 7 1 0.002022863 0.000390487 -0.000417911 8 1 0.000801216 -0.000220173 0.000098479 9 6 -0.002356593 0.000271960 -0.000270411 10 1 -0.000466693 0.000305938 0.000140322 11 6 0.001529331 -0.001028318 0.000241822 12 1 0.000078428 -0.000042249 0.000180589 13 1 0.000121883 -0.000228129 0.000026497 14 6 -0.014801459 0.000550554 0.002305449 15 1 -0.002022859 0.000390507 0.000417911 16 1 -0.000801218 -0.000220164 -0.000098480 ------------------------------------------------------------------- Cartesian Forces: Max 0.014801463 RMS 0.003158423 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32355 NET REACTION COORDINATE UP TO THIS POINT = 3.88174 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441871 -0.016693 0.271623 2 1 0 1.910708 0.035378 1.254928 3 6 0 0.758341 1.223131 -0.221818 4 1 0 1.236021 2.130312 0.166468 5 1 0 0.795186 1.278547 -1.316302 6 6 0 1.310215 -1.207318 -0.322539 7 1 0 1.697384 -2.121034 0.122579 8 1 0 0.843780 -1.312962 -1.296637 9 6 0 -1.441872 -0.016679 -0.271622 10 1 0 -1.910708 0.035397 -1.254928 11 6 0 -0.758329 1.223138 0.221818 12 1 0 -1.236000 2.130324 -0.166468 13 1 0 -0.795173 1.278555 1.316302 14 6 0 -1.310228 -1.207305 0.322539 15 1 0 -1.697406 -2.121017 -0.122579 16 1 0 -0.843793 -1.312954 1.296637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090600 0.000000 3 C 1.499286 2.217991 0.000000 4 H 2.159413 2.455340 1.096322 0.000000 5 H 2.148803 3.066119 1.096505 1.765912 0.000000 6 C 1.337142 2.096017 2.494352 3.374078 2.726233 7 H 2.125030 2.444961 3.490537 4.276532 3.800196 8 H 2.120723 3.076823 2.755776 3.761737 2.592039 9 C 2.934466 3.684136 2.525974 3.460145 2.788080 10 H 3.684136 4.571936 3.098685 4.038680 2.978431 11 C 2.525974 3.098685 1.580222 2.191680 2.186845 12 H 3.460145 4.038680 2.191680 2.494341 2.484624 13 H 2.788080 2.978431 2.186845 2.484624 3.075686 14 C 2.999033 3.576037 3.237641 4.200884 3.646646 15 H 3.799820 4.423353 4.150164 5.173233 4.381213 16 H 2.820498 3.067086 3.362182 4.178396 4.028595 6 7 8 9 10 6 C 0.000000 7 H 1.087615 0.000000 8 H 1.085168 1.842768 0.000000 9 C 2.999033 3.799820 2.820498 0.000000 10 H 3.576037 4.423353 3.067086 1.090600 0.000000 11 C 3.237641 4.150164 3.362182 1.499286 2.217991 12 H 4.200884 5.173233 4.178396 2.159413 2.455340 13 H 3.646646 4.381213 4.028595 2.148803 3.066119 14 C 2.698675 3.149700 2.696784 1.337142 2.096017 15 H 3.149701 3.403630 2.913587 2.125030 2.444961 16 H 2.696784 2.913587 3.094023 2.120723 3.076823 11 12 13 14 15 11 C 0.000000 12 H 1.096322 0.000000 13 H 1.096505 1.765912 0.000000 14 C 2.494352 3.374078 2.726233 0.000000 15 H 3.490537 4.276532 3.800196 1.087615 0.000000 16 H 2.755776 3.761737 2.592040 1.085168 1.842768 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5380922 3.6242676 2.2988121 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6961889398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.594960485 A.U. after 10 cycles Convg = 0.6387D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.60D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D+01 7.33D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.28D-02 4.86D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.33D-05 1.54D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.54D-08 3.35D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.22D-11 8.02D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.93D-14 2.87D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 60.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002554329 0.000320798 0.000124766 2 1 0.000416642 0.000288642 -0.000122074 3 6 -0.001097187 -0.001130674 -0.000386474 4 1 -0.000068015 -0.000041591 -0.000187827 5 1 -0.000115278 -0.000227859 -0.000037794 6 6 0.013118768 0.000602874 -0.001820585 7 1 0.001780472 0.000391795 -0.000351350 8 1 0.000803319 -0.000204076 0.000058484 9 6 -0.002554319 0.000320826 -0.000124772 10 1 -0.000416638 0.000288646 0.000122073 11 6 0.001097172 -0.001130685 0.000386480 12 1 0.000068014 -0.000041592 0.000187828 13 1 0.000115276 -0.000227860 0.000037795 14 6 -0.013118764 0.000603010 0.001820586 15 1 -0.001780468 0.000391814 0.000351350 16 1 -0.000803322 -0.000204067 -0.000058484 ------------------------------------------------------------------- Cartesian Forces: Max 0.013118768 RMS 0.002810488 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32358 NET REACTION COORDINATE UP TO THIS POINT = 4.20532 # 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 1.448029 -0.015656 0.271831 2 1 0 1.922120 0.043138 1.252280 3 6 0 0.755980 1.220360 -0.222895 4 1 0 1.234164 2.129302 0.160995 5 1 0 0.791993 1.272001 -1.317680 6 6 0 1.339804 -1.205848 -0.326530 7 1 0 1.746036 -2.112932 0.115040 8 1 0 0.865460 -1.318140 -1.296311 9 6 0 -1.448029 -0.015641 -0.271831 10 1 0 -1.922120 0.043157 -1.252280 11 6 0 -0.755968 1.220368 0.222895 12 1 0 -1.234142 2.129315 -0.160995 13 1 0 -0.791980 1.272009 1.317680 14 6 0 -1.339817 -1.205835 0.326530 15 1 0 -1.746058 -2.112914 -0.115040 16 1 0 -0.865473 -1.318132 1.296311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090642 0.000000 3 C 1.500473 2.218530 0.000000 4 H 2.158441 2.452809 1.096452 0.000000 5 H 2.148252 3.064635 1.096593 1.765491 0.000000 6 C 1.336528 2.095638 2.497614 3.372250 2.724374 7 H 2.124138 2.443964 3.493601 4.273251 3.797454 8 H 2.120123 3.076512 2.758295 3.760923 2.591272 9 C 2.946645 3.699226 2.527400 3.461542 2.787386 10 H 3.699226 4.588137 3.101236 4.038747 2.980057 11 C 2.527400 3.101236 1.576299 2.188748 2.184541 12 H 3.461542 4.038747 2.188748 2.489219 2.485584 13 H 2.787386 2.980057 2.184541 2.485584 3.074750 14 C 3.031765 3.613471 3.252792 4.216149 3.658922 15 H 3.840619 4.469189 4.169238 5.191755 4.398374 16 H 2.845751 3.102527 3.373580 4.193116 4.035955 6 7 8 9 10 6 C 0.000000 7 H 1.087570 0.000000 8 H 1.085397 1.843643 0.000000 9 C 3.031765 3.840619 2.845751 0.000000 10 H 3.613472 4.469189 3.102527 1.090642 0.000000 11 C 3.252792 4.169238 3.373580 1.500473 2.218530 12 H 4.216149 5.191755 4.193116 2.158441 2.452809 13 H 3.658922 4.398374 4.035955 2.148252 3.064635 14 C 2.758053 3.223359 2.740342 1.336528 2.095638 15 H 3.223359 3.499665 2.974406 2.124138 2.443964 16 H 2.740341 2.974406 3.117342 2.120123 3.076512 11 12 13 14 15 11 C 0.000000 12 H 1.096452 0.000000 13 H 1.096593 1.765491 0.000000 14 C 2.497614 3.372250 2.724374 0.000000 15 H 3.493601 4.273251 3.797454 1.087570 0.000000 16 H 2.758295 3.760923 2.591272 1.085397 1.843643 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5500118 3.5537849 2.2740388 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1328210859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.596885403 A.U. after 10 cycles Convg = 0.7014D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.58D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D+01 7.25D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.10D-02 4.82D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 8.14D-05 1.49D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.47D-08 3.19D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.21D-11 7.29D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.06D-14 2.68D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002604700 0.000356536 0.000016064 2 1 0.000358762 0.000268234 -0.000100449 3 6 -0.000834541 -0.001191878 -0.000505570 4 1 -0.000064698 -0.000040264 -0.000196610 5 1 -0.000115898 -0.000227369 -0.000046654 6 6 0.011564255 0.000637777 -0.001417231 7 1 0.001547738 0.000378594 -0.000284629 8 1 0.000786252 -0.000181715 0.000028385 9 6 -0.002604693 0.000356566 -0.000016069 10 1 -0.000358758 0.000268237 0.000100447 11 6 0.000834527 -0.001191885 0.000505575 12 1 0.000064698 -0.000040264 0.000196611 13 1 0.000115896 -0.000227371 0.000046654 14 6 -0.011564249 0.000637897 0.001417231 15 1 -0.001547735 0.000378610 0.000284629 16 1 -0.000786256 -0.000181706 -0.000028384 ------------------------------------------------------------------- Cartesian Forces: Max 0.011564255 RMS 0.002491871 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32359 NET REACTION COORDINATE UP TO THIS POINT = 4.52891 # 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 1.454947 -0.014404 0.271829 2 1 0 1.933042 0.051260 1.249946 3 6 0 0.753896 1.217114 -0.224414 4 1 0 1.232151 2.128248 0.154520 5 1 0 0.788280 1.264622 -1.319520 6 6 0 1.369179 -1.204128 -0.330056 7 1 0 1.793731 -2.104216 0.108468 8 1 0 0.889318 -1.323291 -1.296558 9 6 0 -1.454947 -0.014389 -0.271829 10 1 0 -1.933042 0.051280 -1.249946 11 6 0 -0.753884 1.217122 0.224414 12 1 0 -1.232129 2.128261 -0.154520 13 1 0 -0.788267 1.264630 1.319520 14 6 0 -1.369191 -1.204114 0.330056 15 1 0 -1.793753 -2.104198 -0.108468 16 1 0 -0.889332 -1.323282 1.296558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090688 0.000000 3 C 1.501455 2.218860 0.000000 4 H 2.157396 2.450528 1.096578 0.000000 5 H 2.147730 3.063476 1.096675 1.765124 0.000000 6 C 1.336063 2.095315 2.500429 3.370211 2.722353 7 H 2.123388 2.443042 3.496184 4.269806 3.794622 8 H 2.119660 3.076269 2.760705 3.759825 2.589987 9 C 2.960244 3.714644 2.529394 3.463115 2.786681 10 H 3.714644 4.603918 3.103308 4.037916 2.980374 11 C 2.529394 3.103308 1.573164 2.186177 2.182718 12 H 3.463115 4.037916 2.186177 2.483583 2.486996 13 H 2.786681 2.980374 2.182718 2.486996 3.074090 14 C 3.065054 3.650604 3.267611 4.231127 3.670210 15 H 3.881484 4.514453 4.187490 5.209497 4.413897 16 H 2.873826 3.139639 3.386321 4.209276 4.044193 6 7 8 9 10 6 C 0.000000 7 H 1.087523 0.000000 8 H 1.085630 1.844425 0.000000 9 C 3.065054 3.881484 2.873826 0.000000 10 H 3.650604 4.514453 3.139639 1.090688 0.000000 11 C 3.267611 4.187490 3.386321 1.501455 2.218860 12 H 4.231127 5.209497 4.209276 2.157396 2.450528 13 H 3.670210 4.413897 4.044193 2.147730 3.063476 14 C 2.816811 3.295962 2.785847 1.336063 2.095315 15 H 3.295962 3.594037 3.036486 2.123388 2.443042 16 H 2.785847 3.036485 3.144495 2.119660 3.076269 11 12 13 14 15 11 C 0.000000 12 H 1.096578 0.000000 13 H 1.096675 1.765124 0.000000 14 C 2.500429 3.370211 2.722353 0.000000 15 H 3.496184 4.269806 3.794622 1.087523 0.000000 16 H 2.760705 3.759825 2.589987 1.085630 1.844425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5640635 3.4835281 2.2492864 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5722336939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.598589392 A.U. after 10 cycles Convg = 0.5731D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.56D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D+01 7.13D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.90D-02 4.77D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.95D-05 1.44D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.38D-08 3.23D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.17D-11 7.66D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.05D-14 2.43D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002533602 0.000378430 -0.000064431 2 1 0.000297613 0.000245925 -0.000077857 3 6 -0.000664309 -0.001213831 -0.000611193 4 1 -0.000062858 -0.000038775 -0.000206942 5 1 -0.000119843 -0.000226899 -0.000053751 6 6 0.010135683 0.000654266 -0.001080996 7 1 0.001330527 0.000356803 -0.000222439 8 1 0.000754098 -0.000155995 0.000005759 9 6 -0.002533596 0.000378458 0.000064428 10 1 -0.000297609 0.000245928 0.000077856 11 6 0.000664295 -0.001213837 0.000611198 12 1 0.000062858 -0.000038775 0.000206943 13 1 0.000119840 -0.000226900 0.000053751 14 6 -0.010135676 0.000654372 0.001080993 15 1 -0.001330524 0.000356817 0.000222438 16 1 -0.000754102 -0.000155987 -0.000005757 ------------------------------------------------------------------- Cartesian Forces: Max 0.010135683 RMS 0.002198443 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32359 NET REACTION COORDINATE UP TO THIS POINT = 4.85250 # 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 1.462439 -0.012936 0.271636 2 1 0 1.943156 0.059708 1.248028 3 6 0 0.751963 1.213410 -0.226446 4 1 0 1.229971 2.127168 0.146802 5 1 0 0.783868 1.256271 -1.321896 6 6 0 1.398343 -1.202164 -0.333131 7 1 0 1.840250 -2.094985 0.102978 8 1 0 0.915203 -1.328291 -1.297369 9 6 0 -1.462439 -0.012921 -0.271636 10 1 0 -1.943155 0.059728 -1.248028 11 6 0 -0.751950 1.213418 0.226446 12 1 0 -1.229949 2.127181 -0.146802 13 1 0 -0.783855 1.256278 1.321896 14 6 0 -1.398355 -1.202150 0.333131 15 1 0 -1.840272 -2.094967 -0.102978 16 1 0 -0.915216 -1.328282 1.297369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090737 0.000000 3 C 1.502261 2.219018 0.000000 4 H 2.156310 2.448616 1.096704 0.000000 5 H 2.147252 3.062714 1.096752 1.764807 0.000000 6 C 1.335708 2.095043 2.502836 3.367958 2.720135 7 H 2.122761 2.442219 3.498338 4.266256 3.791718 8 H 2.119293 3.076081 2.762927 3.758311 2.588012 9 C 2.974905 3.729977 2.531700 3.464700 2.785640 10 H 3.729977 4.618842 3.104556 4.035912 2.978896 11 C 2.531700 3.104556 1.570626 2.183871 2.181270 12 H 3.464700 4.035912 2.183871 2.477379 2.488933 13 H 2.785640 2.978896 2.181270 2.488933 3.073661 14 C 3.098735 3.687142 3.282061 4.245842 3.680359 15 H 3.922128 4.558746 4.204792 5.226395 4.427489 16 H 2.904395 3.177930 3.400249 4.226791 4.053066 6 7 8 9 10 6 C 0.000000 7 H 1.087476 0.000000 8 H 1.085857 1.845130 0.000000 9 C 3.098735 3.922128 2.904395 0.000000 10 H 3.687142 4.558746 3.177930 1.090737 0.000000 11 C 3.282061 4.204792 3.400249 1.502261 2.219018 12 H 4.245842 5.226395 4.226791 2.156310 2.448616 13 H 3.680359 4.427489 4.053066 2.147252 3.062714 14 C 2.874966 3.367298 2.833195 1.335708 2.095043 15 H 3.367298 3.686280 3.099516 2.122761 2.442219 16 H 2.833195 3.099516 3.175389 2.119293 3.076081 11 12 13 14 15 11 C 0.000000 12 H 1.096704 0.000000 13 H 1.096752 1.764807 0.000000 14 C 2.502836 3.367958 2.720135 0.000000 15 H 3.498338 4.266256 3.791718 1.087476 0.000000 16 H 2.762927 3.758312 2.588012 1.085857 1.845130 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5801428 3.4141157 2.2247799 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0206986997 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600089731 A.U. after 10 cycles Convg = 0.5408D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.54D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D+01 7.00D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.70D-02 4.69D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.28D-08 3.37D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.11D-11 7.96D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.99D-14 2.35D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002366598 0.000384576 -0.000122873 2 1 0.000236673 0.000222988 -0.000056752 3 6 -0.000550594 -0.001200092 -0.000704645 4 1 -0.000060497 -0.000037777 -0.000217635 5 1 -0.000124978 -0.000225931 -0.000058706 6 6 0.008850861 0.000657359 -0.000806886 7 1 0.001130374 0.000328508 -0.000166053 8 1 0.000709993 -0.000129699 -0.000010572 9 6 -0.002366592 0.000384601 0.000122871 10 1 -0.000236669 0.000222990 0.000056751 11 6 0.000550580 -0.001200096 0.000704650 12 1 0.000060497 -0.000037777 0.000217636 13 1 0.000124976 -0.000225933 0.000058706 14 6 -0.008850855 0.000657453 0.000806882 15 1 -0.001130370 0.000328520 0.000166052 16 1 -0.000709997 -0.000129691 0.000010574 ------------------------------------------------------------------- Cartesian Forces: Max 0.008850861 RMS 0.001932080 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32359 NET REACTION COORDINATE UP TO THIS POINT = 5.17609 # 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 1.470285 -0.011265 0.271268 2 1 0 1.952126 0.068439 1.246615 3 6 0 0.750087 1.209280 -0.229064 4 1 0 1.227659 2.126070 0.137619 5 1 0 0.778600 1.246826 -1.324877 6 6 0 1.427324 -1.199962 -0.335790 7 1 0 1.885337 -2.085369 0.098687 8 1 0 0.942946 -1.333039 -1.298723 9 6 0 -1.470285 -0.011250 -0.271268 10 1 0 -1.952125 0.068459 -1.246615 11 6 0 -0.750075 1.209288 0.229064 12 1 0 -1.227638 2.126083 -0.137618 13 1 0 -0.778587 1.246834 1.324877 14 6 0 -1.427336 -1.199948 0.335790 15 1 0 -1.885358 -2.085350 -0.098687 16 1 0 -0.942960 -1.333029 1.298723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090791 0.000000 3 C 1.502913 2.219019 0.000000 4 H 2.155210 2.447156 1.096830 0.000000 5 H 2.146835 3.062406 1.096827 1.764545 0.000000 6 C 1.335428 2.094818 2.504893 3.365483 2.717703 7 H 2.122254 2.441534 3.500132 4.262661 3.788790 8 H 2.118972 3.075927 2.764914 3.756271 2.585227 9 C 2.990200 3.744758 2.534073 3.466155 2.783941 10 H 3.744758 4.632426 3.104647 4.032480 2.975152 11 C 2.534073 3.104647 1.568555 2.181807 2.180135 12 H 3.466155 4.032480 2.181807 2.470676 2.491518 13 H 2.783941 2.975152 2.180135 2.491518 3.073439 14 C 3.132625 3.722790 3.296151 4.260360 3.689264 15 H 3.962201 4.601622 4.221037 5.242402 4.438875 16 H 2.937086 3.216885 3.415242 4.245600 4.062351 6 7 8 9 10 6 C 0.000000 7 H 1.087424 0.000000 8 H 1.086080 1.845767 0.000000 9 C 3.132625 3.962201 2.937086 0.000000 10 H 3.722790 4.601622 3.216885 1.090791 0.000000 11 C 3.296151 4.221037 3.415242 1.502913 2.219019 12 H 4.260360 5.242402 4.245600 2.155210 2.447156 13 H 3.689264 4.438875 4.062351 2.146835 3.062406 14 C 2.932593 3.437149 2.882288 1.335428 2.094818 15 H 3.437149 3.775858 3.163126 2.122254 2.441534 16 H 2.882288 3.163126 3.209885 2.118972 3.075927 11 12 13 14 15 11 C 0.000000 12 H 1.096830 0.000000 13 H 1.096827 1.764545 0.000000 14 C 2.504893 3.365483 2.717703 0.000000 15 H 3.500132 4.262661 3.788790 1.087424 0.000000 16 H 2.764914 3.756271 2.585227 1.086080 1.845767 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5980922 3.3460714 2.2007138 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4834492922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601405981 A.U. after 10 cycles Convg = 0.4432D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.53D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.98D+00 6.84D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.51D-02 4.59D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.57D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 3.53D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.04D-11 8.07D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.88D-14 2.35D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002134250 0.000374475 -0.000162824 2 1 0.000177860 0.000200042 -0.000038364 3 6 -0.000474977 -0.001157646 -0.000782634 4 1 -0.000057368 -0.000037818 -0.000227137 5 1 -0.000129836 -0.000223806 -0.000060914 6 6 0.007716841 0.000654506 -0.000592081 7 1 0.000953395 0.000295852 -0.000116213 8 1 0.000660305 -0.000105664 -0.000021765 9 6 -0.002134241 0.000374498 0.000162822 10 1 -0.000177856 0.000200044 0.000038362 11 6 0.000474964 -0.001157650 0.000782639 12 1 0.000057368 -0.000037819 0.000227137 13 1 0.000129834 -0.000223808 0.000060914 14 6 -0.007716838 0.000654589 0.000592078 15 1 -0.000953391 0.000295861 0.000116212 16 1 -0.000660308 -0.000105657 0.000021766 ------------------------------------------------------------------- Cartesian Forces: Max 0.007716841 RMS 0.001694186 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32359 NET REACTION COORDINATE UP TO THIS POINT = 5.49969 # 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 1.478244 -0.009416 0.270744 2 1 0 1.959614 0.077383 1.245785 3 6 0 0.748192 1.204768 -0.232320 4 1 0 1.225272 2.124949 0.126809 5 1 0 0.772362 1.236213 -1.328502 6 6 0 1.456143 -1.197523 -0.338077 7 1 0 1.928846 -2.075468 0.095676 8 1 0 0.972420 -1.337487 -1.300613 9 6 0 -1.478244 -0.009401 -0.270744 10 1 0 -1.959613 0.077403 -1.245785 11 6 0 -0.748179 1.204776 0.232320 12 1 0 -1.225251 2.124961 -0.126809 13 1 0 -0.772350 1.236221 1.328502 14 6 0 -1.456155 -1.197508 0.338077 15 1 0 -1.928867 -2.075448 -0.095676 16 1 0 -0.972434 -1.337478 1.300613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090851 0.000000 3 C 1.503427 2.218859 0.000000 4 H 2.154118 2.446199 1.096956 0.000000 5 H 2.146497 3.062582 1.096899 1.764344 0.000000 6 C 1.335197 2.094633 2.506668 3.362773 2.715063 7 H 2.121854 2.440997 3.501639 4.259047 3.785891 8 H 2.118677 3.075801 2.766693 3.753656 2.581615 9 C 3.005666 3.758491 2.536276 3.467347 2.781301 10 H 3.758491 4.644163 3.103267 4.027400 2.968732 11 C 2.536276 3.103267 1.566849 2.179991 2.179266 12 H 3.467347 4.027400 2.179991 2.463612 2.494875 13 H 2.781301 2.968732 2.179266 2.494875 3.073404 14 C 3.166511 3.757227 3.309899 4.274741 3.696860 15 H 4.001394 4.642680 4.236170 5.257512 4.447876 16 H 2.971565 3.256032 3.431246 4.265692 4.071909 6 7 8 9 10 6 C 0.000000 7 H 1.087371 0.000000 8 H 1.086302 1.846344 0.000000 9 C 3.166511 4.001394 2.971565 0.000000 10 H 3.757227 4.642680 3.256031 1.090851 0.000000 11 C 3.309899 4.236170 3.431246 1.503427 2.218859 12 H 4.274741 5.257512 4.265692 2.154118 2.446199 13 H 3.696860 4.447876 4.071909 2.146497 3.062582 14 C 2.989760 3.505396 2.933066 1.335197 2.094633 15 H 3.505396 3.862456 3.227062 2.121853 2.440997 16 H 2.933067 3.227062 3.247897 2.118677 3.075801 11 12 13 14 15 11 C 0.000000 12 H 1.096956 0.000000 13 H 1.096899 1.764344 0.000000 14 C 2.506668 3.362773 2.715063 0.000000 15 H 3.501639 4.259047 3.785890 1.087371 0.000000 16 H 2.766693 3.753656 2.581615 1.086302 1.846344 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6177297 3.2798418 2.1772621 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9649776629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602559004 A.U. after 10 cycles Convg = 0.4262D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.51D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.85D+00 6.68D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.35D-02 4.49D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.40D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.04D-08 3.36D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.97D-11 8.05D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.74D-14 2.34D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001869652 0.000350390 -0.000188316 2 1 0.000123225 0.000177264 -0.000023472 3 6 -0.000424949 -0.001094534 -0.000840017 4 1 -0.000053894 -0.000039168 -0.000233820 5 1 -0.000133072 -0.000219618 -0.000059924 6 6 0.006720090 0.000647866 -0.000427814 7 1 0.000802846 0.000262960 -0.000074562 8 1 0.000610931 -0.000085210 -0.000028014 9 6 -0.001869643 0.000350409 0.000188314 10 1 -0.000123221 0.000177265 0.000023471 11 6 0.000424937 -0.001094538 0.000840023 12 1 0.000053893 -0.000039168 0.000233821 13 1 0.000133070 -0.000219620 0.000059925 14 6 -0.006720089 0.000647939 0.000427811 15 1 -0.000802843 0.000262967 0.000074561 16 1 -0.000610934 -0.000085203 0.000028015 ------------------------------------------------------------------- Cartesian Forces: Max 0.006720090 RMS 0.001482914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32359 NET REACTION COORDINATE UP TO THIS POINT = 5.82328 # 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 1.486106 -0.007421 0.270077 2 1 0 1.965358 0.086455 1.245580 3 6 0 0.746216 1.199921 -0.236236 4 1 0 1.222858 2.123785 0.114303 5 1 0 0.765098 1.224413 -1.332770 6 6 0 1.484795 -1.194848 -0.340032 7 1 0 1.970789 -2.065326 0.093958 8 1 0 1.003539 -1.341637 -1.303035 9 6 0 -1.486106 -0.007406 -0.270077 10 1 0 -1.965357 0.086475 -1.245580 11 6 0 -0.746204 1.199929 0.236236 12 1 0 -1.222837 2.123797 -0.114302 13 1 0 -0.765086 1.224421 1.332770 14 6 0 -1.484807 -1.194833 0.340032 15 1 0 -1.970810 -2.065306 -0.093958 16 1 0 -1.003553 -1.341627 1.303035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090917 0.000000 3 C 1.503817 2.218534 0.000000 4 H 2.153045 2.445774 1.097082 0.000000 5 H 2.146250 3.063244 1.096971 1.764209 0.000000 6 C 1.334997 2.094479 2.508225 3.359815 2.712253 7 H 2.121535 2.440579 3.502920 4.255405 3.783071 8 H 2.118416 3.075708 2.768356 3.750480 2.577276 9 C 3.020895 3.770759 2.538118 3.468171 2.777519 10 H 3.770759 4.653643 3.100188 4.020526 2.959373 11 C 2.538118 3.100188 1.565422 2.178436 2.178627 12 H 3.468171 4.020526 2.178436 2.456356 2.499088 13 H 2.777519 2.959374 2.178627 2.499088 3.073528 14 C 3.200182 3.790166 3.323311 4.289013 3.703119 15 H 4.039515 4.681651 4.250198 5.271753 4.454448 16 H 3.007575 3.295019 3.448262 4.287082 4.081686 6 7 8 9 10 6 C 0.000000 7 H 1.087322 0.000000 8 H 1.086522 1.846859 0.000000 9 C 3.200182 4.039515 3.007574 0.000000 10 H 3.790165 4.681651 3.295018 1.090917 0.000000 11 C 3.323311 4.250198 3.448262 1.503817 2.218534 12 H 4.289013 5.271753 4.287082 2.153045 2.445774 13 H 3.703119 4.454448 4.081686 2.146250 3.063244 14 C 3.046478 3.572039 2.985479 1.334997 2.094479 15 H 3.572039 3.946077 3.291249 2.121535 2.440579 16 H 2.985480 3.291249 3.289380 2.118416 3.075708 11 12 13 14 15 11 C 0.000000 12 H 1.097082 0.000000 13 H 1.096971 1.764209 0.000000 14 C 2.508225 3.359815 2.712253 0.000000 15 H 3.502920 4.255404 3.783071 1.087322 0.000000 16 H 2.768356 3.750480 2.577276 1.086522 1.846859 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6388916 3.2157601 2.1545575 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4686666687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603568290 A.U. after 10 cycles Convg = 0.5151D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.49D+01 5.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.72D+00 6.51D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.21D-02 4.39D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.24D-05 1.29D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.92D-08 2.99D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.90D-11 8.26D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.59D-14 2.32D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001600384 0.000315836 -0.000203944 2 1 0.000075151 0.000154814 -0.000012946 3 6 -0.000389637 -0.001017069 -0.000871914 4 1 -0.000050651 -0.000041708 -0.000236120 5 1 -0.000133557 -0.000212365 -0.000055452 6 6 0.005840444 0.000635537 -0.000301763 7 1 0.000676203 0.000233005 -0.000041645 8 1 0.000563886 -0.000068093 -0.000028971 9 6 -0.001600375 0.000315852 0.000203943 10 1 -0.000075147 0.000154815 0.000012945 11 6 0.000389628 -0.001017072 0.000871920 12 1 0.000050651 -0.000041708 0.000236121 13 1 0.000133555 -0.000212367 0.000055453 14 6 -0.005840446 0.000635599 0.000301760 15 1 -0.000676200 0.000233012 0.000041644 16 1 -0.000563889 -0.000068088 0.000028971 ------------------------------------------------------------------- Cartesian Forces: Max 0.005840446 RMS 0.001294981 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 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32359 NET REACTION COORDINATE UP TO THIS POINT = 6.14687 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493716 -0.005314 0.269274 2 1 0 1.969228 0.095563 1.245989 3 6 0 0.744121 1.194789 -0.240792 4 1 0 1.220445 2.122552 0.100142 5 1 0 0.756822 1.211488 -1.337633 6 6 0 1.513264 -1.191944 -0.341677 7 1 0 2.011267 -2.054951 0.093511 8 1 0 1.036216 -1.345518 -1.305957 9 6 0 -1.493716 -0.005299 -0.269274 10 1 0 -1.969227 0.095583 -1.245989 11 6 0 -0.744109 1.194796 0.240792 12 1 0 -1.220424 2.122564 -0.100142 13 1 0 -0.756810 1.211496 1.337633 14 6 0 -1.513276 -1.191928 0.341677 15 1 0 -2.011288 -2.054930 -0.093511 16 1 0 -1.036231 -1.345507 1.305957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090990 0.000000 3 C 1.504096 2.218040 0.000000 4 H 2.151998 2.445879 1.097208 0.000000 5 H 2.146105 3.064362 1.097041 1.764137 0.000000 6 C 1.334816 2.094340 2.509631 3.356609 2.709357 7 H 2.121265 2.440222 3.504030 4.251702 3.780401 8 H 2.118208 3.075655 2.770028 3.746807 2.572420 9 C 3.035586 3.781293 2.539475 3.468557 2.772523 10 H 3.781292 4.660620 3.095307 4.011817 2.947030 11 C 2.539475 3.095308 1.564209 2.177151 2.178186 12 H 3.468557 4.011817 2.177151 2.449072 2.504185 13 H 2.772523 2.947030 2.178186 2.504185 3.073780 14 C 3.233465 3.821420 3.336394 4.303179 3.708077 15 H 4.076469 4.718410 4.263173 5.285164 4.458673 16 H 3.044907 3.333626 3.466293 4.309757 4.091678 6 7 8 9 10 6 C 0.000000 7 H 1.087280 0.000000 8 H 1.086736 1.847303 0.000000 9 C 3.233465 4.076469 3.044907 0.000000 10 H 3.821419 4.718410 3.333625 1.090990 0.000000 11 C 3.336394 4.263173 3.466293 1.504096 2.218040 12 H 4.303179 5.285164 4.309757 2.151998 2.445879 13 H 3.708077 4.458673 4.091678 2.146105 3.064362 14 C 3.102727 3.637142 3.039440 1.334816 2.094340 15 H 3.637141 4.026901 3.355678 2.121265 2.440222 16 H 3.039441 3.355679 3.334236 2.118208 3.075655 11 12 13 14 15 11 C 0.000000 12 H 1.097208 0.000000 13 H 1.097041 1.764137 0.000000 14 C 2.509631 3.356609 2.709357 0.000000 15 H 3.504030 4.251702 3.780401 1.087280 0.000000 16 H 2.770028 3.746807 2.572420 1.086736 1.847303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6614327 3.1540198 2.1326679 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9963130816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.604450870 A.U. after 10 cycles Convg = 0.3871D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.47D+01 5.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.60D+00 6.49D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.08D-02 4.37D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.09D-05 1.26D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.78D-08 2.75D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.83D-11 8.48D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.43D-14 2.28D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001345687 0.000274164 -0.000212498 2 1 0.000035282 0.000132931 -0.000007270 3 6 -0.000360519 -0.000929942 -0.000874992 4 1 -0.000048045 -0.000045112 -0.000232823 5 1 -0.000130623 -0.000201570 -0.000047471 6 6 0.005067098 0.000615803 -0.000204554 7 1 0.000569544 0.000207140 -0.000016710 8 1 0.000518487 -0.000053447 -0.000025566 9 6 -0.001345678 0.000274175 0.000212496 10 1 -0.000035279 0.000132931 0.000007270 11 6 0.000360512 -0.000929947 0.000874998 12 1 0.000048045 -0.000045112 0.000232824 13 1 0.000130621 -0.000201572 0.000047472 14 6 -0.005067101 0.000615855 0.000204551 15 1 -0.000569542 0.000207146 0.000016709 16 1 -0.000518490 -0.000053442 0.000025566 ------------------------------------------------------------------- Cartesian Forces: Max 0.005067101 RMS 0.001128523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32359 NET REACTION COORDINATE UP TO THIS POINT = 6.47046 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500974 -0.003137 0.268340 2 1 0 1.971217 0.104603 1.246959 3 6 0 0.741893 1.189424 -0.245917 4 1 0 1.218042 2.121214 0.084520 5 1 0 0.747641 1.197593 -1.342982 6 6 0 1.541544 -1.188822 -0.343040 7 1 0 2.050416 -2.044339 0.094271 8 1 0 1.070346 -1.349152 -1.309321 9 6 0 -1.500973 -0.003122 -0.268340 10 1 0 -1.971216 0.104623 -1.246959 11 6 0 -0.741880 1.189432 0.245917 12 1 0 -1.218021 2.121226 -0.084520 13 1 0 -0.747629 1.197600 1.342982 14 6 0 -1.541556 -1.188807 0.343040 15 1 0 -2.050436 -2.044318 -0.094272 16 1 0 -1.070360 -1.349141 1.309321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091070 0.000000 3 C 1.504283 2.217376 0.000000 4 H 2.150978 2.446478 1.097333 0.000000 5 H 2.146070 3.065870 1.097110 1.764119 0.000000 6 C 1.334646 2.094198 2.510962 3.353177 2.706500 7 H 2.121012 2.439860 3.505023 4.247914 3.777968 8 H 2.118068 3.075637 2.771837 3.742733 2.567329 9 C 3.049543 3.789966 2.540298 3.468481 2.766376 10 H 3.789966 4.665020 3.088662 4.001355 2.931891 11 C 2.540299 3.088663 1.563164 2.176135 2.177921 12 H 3.468481 4.001355 2.176135 2.441921 2.510110 13 H 2.766376 2.931891 2.177921 2.510110 3.074123 14 C 3.266249 3.850917 3.349178 4.317227 3.711872 15 H 4.112228 4.752942 4.275183 5.297790 4.460773 16 H 3.083363 3.371714 3.485304 4.333623 4.101913 6 7 8 9 10 6 C 0.000000 7 H 1.087244 0.000000 8 H 1.086938 1.847673 0.000000 9 C 3.266249 4.112228 3.083362 0.000000 10 H 3.850916 4.752942 3.371713 1.091070 0.000000 11 C 3.349178 4.275183 3.485303 1.504282 2.217376 12 H 4.317227 5.297790 4.333623 2.150978 2.446478 13 H 3.711872 4.460773 4.101913 2.146070 3.065870 14 C 3.158515 3.700822 3.094841 1.334646 2.094198 15 H 3.700822 4.105184 3.420363 2.121012 2.439860 16 H 3.094841 3.420364 3.382294 2.118068 3.075637 11 12 13 14 15 11 C 0.000000 12 H 1.097333 0.000000 13 H 1.097110 1.764119 0.000000 14 C 2.510962 3.353177 2.706500 0.000000 15 H 3.505023 4.247914 3.777968 1.087244 0.000000 16 H 2.771837 3.742733 2.567329 1.086938 1.847673 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6852132 3.0946633 2.1115883 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5478336949 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605222277 A.U. after 10 cycles Convg = 0.3324D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.45D+01 5.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.48D+00 6.55D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.98D-02 4.40D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.95D-05 1.22D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.65D-08 2.69D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.75D-11 8.67D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.27D-14 2.25D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001119320 0.000227385 -0.000214426 2 1 0.000004079 0.000111729 -0.000005946 3 6 -0.000332349 -0.000839016 -0.000848369 4 1 -0.000046126 -0.000048830 -0.000223408 5 1 -0.000124182 -0.000187743 -0.000036560 6 6 0.004398152 0.000591010 -0.000133661 7 1 0.000480427 0.000185412 0.000000874 8 1 0.000475274 -0.000039975 -0.000020141 9 6 -0.001119313 0.000227395 0.000214425 10 1 -0.000004076 0.000111729 0.000005946 11 6 0.000332344 -0.000839020 0.000848375 12 1 0.000046126 -0.000048831 0.000223409 13 1 0.000124180 -0.000187745 0.000036561 14 6 -0.004398155 0.000591053 0.000133658 15 1 -0.000480426 0.000185418 -0.000000875 16 1 -0.000475275 -0.000039970 0.000020140 ------------------------------------------------------------------- Cartesian Forces: Max 0.004398155 RMS 0.000983355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32360 NET REACTION COORDINATE UP TO THIS POINT = 6.79406 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507826 -0.000951 0.267300 2 1 0 1.971393 0.113409 1.248444 3 6 0 0.739548 1.183880 -0.251471 4 1 0 1.215641 2.119727 0.067798 5 1 0 0.737775 1.182957 -1.348644 6 6 0 1.569662 -1.185482 -0.344191 7 1 0 2.088387 -2.033495 0.096071 8 1 0 1.105850 -1.352470 -1.313130 9 6 0 -1.507826 -0.000936 -0.267300 10 1 0 -1.971391 0.113429 -1.248444 11 6 0 -0.739536 1.183888 0.251471 12 1 0 -1.215619 2.119740 -0.067797 13 1 0 -0.737763 1.182965 1.348644 14 6 0 -1.569674 -1.185466 0.344191 15 1 0 -2.088408 -2.033474 -0.096071 16 1 0 -1.105864 -1.352459 1.313130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091153 0.000000 3 C 1.504394 2.216551 0.000000 4 H 2.149989 2.447530 1.097454 0.000000 5 H 2.146135 3.067673 1.097175 1.764143 0.000000 6 C 1.334488 2.094037 2.512282 3.349548 2.703787 7 H 2.120756 2.439436 3.505946 4.244024 3.775834 8 H 2.118006 3.075651 2.773873 3.738338 2.562252 9 C 3.062671 3.796777 2.540616 3.467964 2.759281 10 H 3.796777 4.666904 3.080424 3.989348 2.914363 11 C 2.540616 3.080425 1.562255 2.175373 2.177801 12 H 3.467964 3.989348 2.175373 2.435038 2.516719 13 H 2.759281 2.914363 2.177801 2.516719 3.074504 14 C 3.298484 3.878647 3.361715 4.331129 3.714760 15 H 4.146816 4.785270 4.286357 5.309677 4.461129 16 H 3.122773 3.409173 3.505217 4.358477 4.112467 6 7 8 9 10 6 C 0.000000 7 H 1.087214 0.000000 8 H 1.087129 1.847978 0.000000 9 C 3.298483 4.146816 3.122772 0.000000 10 H 3.878647 4.785269 3.409172 1.091153 0.000000 11 C 3.361714 4.286357 3.505216 1.504394 2.216550 12 H 4.331128 5.309677 4.358476 2.149989 2.447530 13 H 3.714760 4.461129 4.112467 2.146135 3.067673 14 C 3.213924 3.763261 3.151672 1.334488 2.094037 15 H 3.763261 4.181212 3.485438 2.120756 2.439436 16 H 3.151672 3.485439 3.433500 2.118006 3.075651 11 12 13 14 15 11 C 0.000000 12 H 1.097454 0.000000 13 H 1.097175 1.764143 0.000000 14 C 2.512282 3.349548 2.703787 0.000000 15 H 3.505946 4.244024 3.775834 1.087214 0.000000 16 H 2.773873 3.738338 2.562252 1.087129 1.847978 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7101314 3.0375707 2.0912545 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1214184642 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605897511 A.U. after 10 cycles Convg = 0.3024D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.43D+01 5.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.36D+00 6.61D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.89D-02 4.42D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.81D-05 1.19D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.51D-08 2.65D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.68D-11 8.80D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.12D-14 2.21D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000929566 0.000176117 -0.000209566 2 1 -0.000019330 0.000090927 -0.000007423 3 6 -0.000302521 -0.000751780 -0.000794498 4 1 -0.000044612 -0.000052092 -0.000208271 5 1 -0.000114576 -0.000172101 -0.000024154 6 6 0.003829729 0.000567582 -0.000092127 7 1 0.000407052 0.000167217 0.000011319 8 1 0.000437073 -0.000025893 -0.000014445 9 6 -0.000929561 0.000176125 0.000209565 10 1 0.000019332 0.000090926 0.000007424 11 6 0.000302517 -0.000751785 0.000794503 12 1 0.000044612 -0.000052093 0.000208272 13 1 0.000114574 -0.000172103 0.000024154 14 6 -0.003829729 0.000567619 0.000092125 15 1 -0.000407051 0.000167222 -0.000011319 16 1 -0.000437074 -0.000025888 0.000014444 ------------------------------------------------------------------- Cartesian Forces: Max 0.003829729 RMS 0.000859026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32361 NET REACTION COORDINATE UP TO THIS POINT = 7.11767 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514265 0.001158 0.266203 2 1 0 1.969824 0.121714 1.250446 3 6 0 0.737134 1.178194 -0.257261 4 1 0 1.213218 2.118041 0.050465 5 1 0 0.727538 1.167845 -1.354402 6 6 0 1.597664 -1.181888 -0.345283 7 1 0 2.125317 -2.022446 0.098582 8 1 0 1.142756 -1.355230 -1.317524 9 6 0 -1.514265 0.001174 -0.266203 10 1 0 -1.969822 0.121734 -1.250447 11 6 0 -0.737122 1.178202 0.257261 12 1 0 -1.213197 2.118053 -0.050465 13 1 0 -0.727527 1.167852 1.354402 14 6 0 -1.597676 -1.181872 0.345283 15 1 0 -2.125338 -2.022424 -0.098583 16 1 0 -1.142770 -1.355218 1.317524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091239 0.000000 3 C 1.504447 2.215594 0.000000 4 H 2.149038 2.449026 1.097572 0.000000 5 H 2.146266 3.069674 1.097232 1.764202 0.000000 6 C 1.334342 2.093856 2.513613 3.345736 2.701238 7 H 2.120484 2.438932 3.506818 4.240032 3.773977 8 H 2.118017 3.075691 2.776134 3.733627 2.557278 9 C 3.074971 3.801792 2.540522 3.467069 2.751541 10 H 3.801792 4.666398 3.070853 3.976098 2.894980 11 C 2.540522 3.070853 1.561462 2.174831 2.177796 12 H 3.467069 3.976098 2.174831 2.428513 2.523807 13 H 2.751542 2.894980 2.177796 2.523807 3.074872 14 C 3.330164 3.904576 3.374064 4.344821 3.717085 15 H 4.180271 4.815346 4.296845 5.320867 4.460247 16 H 3.163047 3.445877 3.525927 4.384022 4.123480 6 7 8 9 10 6 C 0.000000 7 H 1.087185 0.000000 8 H 1.087309 1.848232 0.000000 9 C 3.330163 4.180270 3.163046 0.000000 10 H 3.904575 4.815345 3.445876 1.091239 0.000000 11 C 3.374064 4.296845 3.525927 1.504447 2.215594 12 H 4.344821 5.320867 4.384022 2.149038 2.449026 13 H 3.717085 4.460247 4.123480 2.146266 3.069674 14 C 3.269110 3.824671 3.210131 1.334342 2.093856 15 H 3.824671 4.255226 3.551253 2.120484 2.438932 16 H 3.210132 3.551254 3.488137 2.118017 3.075691 11 12 13 14 15 11 C 0.000000 12 H 1.097572 0.000000 13 H 1.097232 1.764202 0.000000 14 C 2.513613 3.345736 2.701238 0.000000 15 H 3.506818 4.240032 3.773977 1.087185 0.000000 16 H 2.776135 3.733627 2.557278 1.087309 1.848232 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7361868 2.9824886 2.0715791 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7144013877 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606490524 A.U. after 9 cycles Convg = 0.9549D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.41D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.25D+00 6.65D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.81D-02 4.42D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.68D-05 1.18D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.38D-08 2.67D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.61D-11 8.88D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.98D-14 2.16D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000776104 0.000120810 -0.000198185 2 1 -0.000036771 0.000069948 -0.000010089 3 6 -0.000270143 -0.000673502 -0.000719063 4 1 -0.000043060 -0.000054214 -0.000188596 5 1 -0.000102182 -0.000155411 -0.000012236 6 6 0.003349054 0.000550803 -0.000081877 7 1 0.000347080 0.000151135 0.000015211 8 1 0.000404604 -0.000009589 -0.000007962 9 6 -0.000776102 0.000120817 0.000198184 10 1 0.000036771 0.000069948 0.000010089 11 6 0.000270138 -0.000673507 0.000719066 12 1 0.000043059 -0.000054215 0.000188597 13 1 0.000102181 -0.000155413 0.000012236 14 6 -0.003349050 0.000550835 0.000081876 15 1 -0.000347079 0.000151138 -0.000015212 16 1 -0.000404604 -0.000009584 0.000007961 ------------------------------------------------------------------- Cartesian Forces: Max 0.003349054 RMS 0.000753186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32362 NET REACTION COORDINATE UP TO THIS POINT = 7.44129 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520315 0.003094 0.265110 2 1 0 1.966584 0.129191 1.253003 3 6 0 0.734711 1.172382 -0.263073 4 1 0 1.210750 2.116103 0.033054 5 1 0 0.717295 1.152515 -1.360034 6 6 0 1.625603 -1.177979 -0.346524 7 1 0 2.161327 -2.011240 0.101341 8 1 0 1.181096 -1.357046 -1.322710 9 6 0 -1.520315 0.003110 -0.265110 10 1 0 -1.966582 0.129211 -1.253003 11 6 0 -0.734699 1.172389 0.263073 12 1 0 -1.210728 2.116115 -0.033054 13 1 0 -0.717283 1.152522 1.360034 14 6 0 -1.625615 -1.177962 0.346524 15 1 0 -2.161347 -2.011218 -0.101341 16 1 0 -1.181111 -1.357034 1.322710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091325 0.000000 3 C 1.504455 2.214553 0.000000 4 H 2.148135 2.450996 1.097685 0.000000 5 H 2.146416 3.071787 1.097279 1.764282 0.000000 6 C 1.334209 2.093668 2.514925 3.341730 2.698783 7 H 2.120203 2.438379 3.507631 4.235944 3.772292 8 H 2.118071 3.075742 2.778506 3.728504 2.552332 9 C 3.086513 3.805132 2.540147 3.465884 2.743517 10 H 3.805131 4.663675 3.060254 3.961959 2.874335 11 C 2.540147 3.060255 1.560768 2.174460 2.177879 12 H 3.465884 3.961960 2.174460 2.422380 2.531141 13 H 2.743518 2.874336 2.177879 2.531141 3.075188 14 C 3.361310 3.928645 3.386277 4.358222 3.719233 15 H 4.212645 4.843079 4.306811 5.331405 4.458710 16 H 3.204086 3.481624 3.547256 4.409863 4.135081 6 7 8 9 10 6 C 0.000000 7 H 1.087155 0.000000 8 H 1.087470 1.848444 0.000000 9 C 3.361309 4.212645 3.204085 0.000000 10 H 3.928644 4.843078 3.481623 1.091325 0.000000 11 C 3.386276 4.306811 3.547256 1.504454 2.214553 12 H 4.358221 5.331405 4.409862 2.148135 2.450996 13 H 3.719232 4.458710 4.135081 2.146416 3.071787 14 C 3.324265 3.885280 3.270481 1.334209 2.093668 15 H 3.885279 4.327423 3.618233 2.120203 2.438379 16 H 3.270481 3.618234 3.546586 2.118071 3.075742 11 12 13 14 15 11 C 0.000000 12 H 1.097685 0.000000 13 H 1.097279 1.764283 0.000000 14 C 2.514925 3.341730 2.698783 0.000000 15 H 3.507631 4.235944 3.772292 1.087155 0.000000 16 H 2.778506 3.728504 2.552332 1.087470 1.848444 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7635072 2.9291043 2.0524748 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3242202226 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607012577 A.U. after 10 cycles Convg = 0.3223D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.38D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.14D+00 6.69D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.74D-02 4.41D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.55D-05 1.16D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.26D-08 2.70D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.54D-11 8.90D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.85D-14 2.11D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000652010 0.000062020 -0.000181317 2 1 -0.000049234 0.000048850 -0.000013353 3 6 -0.000235305 -0.000604501 -0.000628284 4 1 -0.000040930 -0.000054581 -0.000165603 5 1 -0.000087392 -0.000137443 -0.000002521 6 6 0.002936006 0.000541134 -0.000095753 7 1 0.000297745 0.000135781 0.000013777 8 1 0.000372448 0.000008722 0.000001007 9 6 -0.000652011 0.000062027 0.000181317 10 1 0.000049234 0.000048849 0.000013353 11 6 0.000235299 -0.000604504 0.000628284 12 1 0.000040930 -0.000054581 0.000165603 13 1 0.000087390 -0.000137444 0.000002521 14 6 -0.002935998 0.000541162 0.000095753 15 1 -0.000297744 0.000135783 -0.000013776 16 1 -0.000372447 0.000008726 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.002936006 RMS 0.000661726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32361 NET REACTION COORDINATE UP TO THIS POINT = 7.76490 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526047 0.004769 0.264083 2 1 0 1.961922 0.135578 1.256087 3 6 0 0.732343 1.166444 -0.268703 4 1 0 1.208216 2.113862 0.016075 5 1 0 0.707404 1.137216 -1.365347 6 6 0 1.653535 -1.173686 -0.348107 7 1 0 2.196615 -1.999920 0.103825 8 1 0 1.220631 -1.357564 -1.328746 9 6 0 -1.526047 0.004785 -0.264083 10 1 0 -1.961920 0.135598 -1.256088 11 6 0 -0.732331 1.166451 0.268703 12 1 0 -1.208194 2.113875 -0.016075 13 1 0 -0.707393 1.137223 1.365347 14 6 0 -1.653547 -1.173669 0.348107 15 1 0 -2.196636 -1.999897 -0.103826 16 1 0 -1.220645 -1.357552 1.328746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091407 0.000000 3 C 1.504431 2.213489 0.000000 4 H 2.147277 2.453429 1.097796 0.000000 5 H 2.146544 3.073924 1.097317 1.764363 0.000000 6 C 1.334086 2.093493 2.516169 3.337501 2.696332 7 H 2.119934 2.437855 3.508379 4.231765 3.770654 8 H 2.118097 3.075768 2.780779 3.722835 2.547287 9 C 3.097456 3.807092 2.539645 3.464518 2.735596 10 H 3.807092 4.659137 3.049036 3.947364 2.853150 11 C 2.539645 3.049037 1.560152 2.174196 2.178029 12 H 3.464518 3.947365 2.174196 2.416623 2.538487 13 H 2.735596 2.853151 2.178029 2.538487 3.075441 14 C 3.391990 3.950971 3.398390 4.371246 3.721586 15 H 4.244103 4.868595 4.316458 5.341386 4.457170 16 H 3.245573 3.516169 3.568831 4.435447 4.147213 6 7 8 9 10 6 C 0.000000 7 H 1.087125 0.000000 8 H 1.087599 1.848628 0.000000 9 C 3.391990 4.244103 3.245572 0.000000 10 H 3.950970 4.868594 3.516168 1.091407 0.000000 11 C 3.398390 4.316458 3.568831 1.504431 2.213489 12 H 4.371246 5.341386 4.435446 2.147277 2.453429 13 H 3.721586 4.457170 4.147213 2.146544 3.073924 14 C 3.379572 3.945391 3.332649 1.334086 2.093493 15 H 3.945391 4.398155 3.686561 2.119934 2.437855 16 H 3.332650 3.686561 3.608614 2.118097 3.075768 11 12 13 14 15 11 C 0.000000 12 H 1.097796 0.000000 13 H 1.097317 1.764363 0.000000 14 C 2.516169 3.337501 2.696332 0.000000 15 H 3.508379 4.231765 3.770654 1.087125 0.000000 16 H 2.780779 3.722835 2.547286 1.087599 1.848628 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7923464 2.8770914 2.0338321 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9484764597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607471014 A.U. after 10 cycles Convg = 0.4194D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.35D+01 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 9.03D+00 6.73D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.67D-02 4.40D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.42D-05 1.15D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.14D-08 2.70D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.47D-11 8.87D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.75D-14 2.10D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000549888 0.000002293 -0.000160478 2 1 -0.000055582 0.000028981 -0.000017522 3 6 -0.000197662 -0.000540552 -0.000526930 4 1 -0.000037989 -0.000053185 -0.000140248 5 1 -0.000071175 -0.000118246 0.000004341 6 6 0.002566616 0.000534523 -0.000118045 7 1 0.000256170 0.000120616 0.000008727 8 1 0.000335461 0.000025553 0.000009905 9 6 -0.000549891 0.000002300 0.000160478 10 1 0.000055581 0.000028980 0.000017522 11 6 0.000197655 -0.000540554 0.000526928 12 1 0.000037988 -0.000053185 0.000140248 13 1 0.000071173 -0.000118246 -0.000004341 14 6 -0.002566606 0.000534549 0.000118045 15 1 -0.000256168 0.000120618 -0.000008726 16 1 -0.000335459 0.000025557 -0.000009904 ------------------------------------------------------------------- Cartesian Forces: Max 0.002566616 RMS 0.000579691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32361 NET REACTION COORDINATE UP TO THIS POINT = 8.08851 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531551 0.006110 0.263175 2 1 0 1.956263 0.140723 1.259587 3 6 0 0.730090 1.160382 -0.273962 4 1 0 1.205616 2.111278 0.000017 5 1 0 0.698203 1.122208 -1.370181 6 6 0 1.681513 -1.168961 -0.350172 7 1 0 2.231469 -1.988490 0.105564 8 1 0 1.260920 -1.356589 -1.335548 9 6 0 -1.531551 0.006125 -0.263175 10 1 0 -1.956261 0.140743 -1.259587 11 6 0 -0.730078 1.160389 0.273962 12 1 0 -1.205594 2.111291 -0.000017 13 1 0 -0.698192 1.122215 1.370181 14 6 0 -1.681525 -1.168944 0.350171 15 1 0 -2.231489 -1.988468 -0.105565 16 1 0 -1.260935 -1.356576 1.335548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091484 0.000000 3 C 1.504394 2.212460 0.000000 4 H 2.146444 2.456232 1.097905 0.000000 5 H 2.146625 3.075989 1.097347 1.764418 0.000000 6 C 1.333969 2.093343 2.517310 3.333029 2.693840 7 H 2.119706 2.437428 3.509070 4.227484 3.768975 8 H 2.118043 3.075739 2.782784 3.716571 2.542102 9 C 3.107997 3.808119 2.539182 3.463095 2.728170 10 H 3.808119 4.653395 3.037697 3.932821 2.832258 11 C 2.539182 3.037697 1.559587 2.173970 2.178222 12 H 3.463095 3.932821 2.173970 2.411210 2.545600 13 H 2.728170 2.832259 2.178222 2.545600 3.075631 14 C 3.422306 3.971872 3.410452 4.383840 3.724526 15 H 4.274901 4.892276 4.326033 5.350959 4.456305 16 H 3.287077 3.549371 3.590234 4.460217 4.159755 6 7 8 9 10 6 C 0.000000 7 H 1.087095 0.000000 8 H 1.087690 1.848802 0.000000 9 C 3.422306 4.274901 3.287077 0.000000 10 H 3.971871 4.892275 3.549371 1.091484 0.000000 11 C 3.410452 4.326033 3.590234 1.504394 2.212460 12 H 4.383839 5.350958 4.460216 2.146444 2.456232 13 H 3.724526 4.456305 4.159755 2.146625 3.075989 14 C 3.435186 4.005373 3.396299 1.333969 2.093343 15 H 4.005372 4.467949 3.756202 2.119706 2.437428 16 H 3.396299 3.756202 3.673487 2.118043 3.075739 11 12 13 14 15 11 C 0.000000 12 H 1.097905 0.000000 13 H 1.097347 1.764418 0.000000 14 C 2.517310 3.333029 2.693840 0.000000 15 H 3.509070 4.227484 3.768975 1.087095 0.000000 16 H 2.782784 3.716571 2.542102 1.087690 1.848802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8229669 2.8261501 2.0155118 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5843024151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607870384 A.U. after 10 cycles Convg = 0.5606D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.32D+01 5.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.91D+00 6.75D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.60D-02 4.39D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.29D-05 1.14D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.02D-08 2.70D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.40D-11 8.82D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.66D-14 2.04D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000463102 -0.000055891 -0.000138508 2 1 -0.000055815 0.000011611 -0.000021901 3 6 -0.000157908 -0.000477960 -0.000420545 4 1 -0.000034006 -0.000049949 -0.000113579 5 1 -0.000054944 -0.000098536 0.000008331 6 6 0.002228176 0.000526826 -0.000137316 7 1 0.000219739 0.000106259 0.000002038 8 1 0.000294189 0.000037623 0.000014324 9 6 -0.000463106 -0.000055883 0.000138509 10 1 0.000055813 0.000011611 0.000021901 11 6 0.000157901 -0.000477959 0.000420541 12 1 0.000034005 -0.000049949 0.000113578 13 1 0.000054942 -0.000098536 -0.000008331 14 6 -0.002228166 0.000526849 0.000137317 15 1 -0.000219738 0.000106261 -0.000002037 16 1 -0.000294186 0.000037625 -0.000014323 ------------------------------------------------------------------- Cartesian Forces: Max 0.002228176 RMS 0.000504521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32360 NET REACTION COORDINATE UP TO THIS POINT = 8.41211 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536867 0.007030 0.262433 2 1 0 1.949930 0.144447 1.263425 3 6 0 0.728021 1.154229 -0.278664 4 1 0 1.202991 2.108326 -0.014595 5 1 0 0.690024 1.107808 -1.374396 6 6 0 1.709579 -1.163769 -0.352856 7 1 0 2.266106 -1.976956 0.106183 8 1 0 1.301650 -1.354013 -1.343118 9 6 0 -1.536867 0.007045 -0.262433 10 1 0 -1.949928 0.144467 -1.263425 11 6 0 -0.728009 1.154236 0.278664 12 1 0 -1.202970 2.108338 0.014595 13 1 0 -0.690013 1.107815 1.374396 14 6 0 -1.709590 -1.163752 0.352855 15 1 0 -2.266126 -1.976933 -0.106183 16 1 0 -1.301663 -1.354000 1.343118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091554 0.000000 3 C 1.504355 2.211506 0.000000 4 H 2.145615 2.459283 1.098012 0.000000 5 H 2.146640 3.077910 1.097373 1.764435 0.000000 6 C 1.333859 2.093218 2.518348 3.328311 2.691301 7 H 2.119529 2.437115 3.509720 4.223071 3.767217 8 H 2.117913 3.075666 2.784491 3.709784 2.536854 9 C 3.118224 3.808526 2.538899 3.461737 2.721614 10 H 3.808526 4.646920 3.026679 3.918829 2.812417 11 C 2.538899 3.026679 1.559050 2.173718 2.178436 12 H 3.461737 3.918829 2.173718 2.406138 2.552211 13 H 2.721614 2.812417 2.178436 2.552212 3.075770 14 C 3.452302 3.991568 3.422543 4.395981 3.728476 15 H 4.305199 4.914388 4.335763 5.360271 4.456772 16 H 3.328293 3.581139 3.611233 4.483791 4.172793 6 7 8 9 10 6 C 0.000000 7 H 1.087066 0.000000 8 H 1.087759 1.848975 0.000000 9 C 3.452302 4.305199 3.328293 0.000000 10 H 3.991567 4.914388 3.581138 1.091554 0.000000 11 C 3.422543 4.335763 3.611233 1.504355 2.211506 12 H 4.395981 5.360271 4.483791 2.145615 2.459283 13 H 3.728476 4.456772 4.172793 2.146640 3.077910 14 C 3.491238 4.065502 3.461227 1.333859 2.093218 15 H 4.065502 4.537204 3.827148 2.119529 2.437115 16 H 3.461227 3.827148 3.740736 2.117913 3.075666 11 12 13 14 15 11 C 0.000000 12 H 1.098012 0.000000 13 H 1.097373 1.764435 0.000000 14 C 2.518348 3.328311 2.691301 0.000000 15 H 3.509720 4.223071 3.767217 1.087066 0.000000 16 H 2.784491 3.709784 2.536854 1.087759 1.848975 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8554788 2.7760880 1.9973964 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2286535605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608215077 A.U. after 10 cycles Convg = 0.6131D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.28D+01 5.02D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.79D+00 6.77D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.53D-02 4.36D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.16D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.91D-08 2.68D-05. 14 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.35D-11 8.76D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-14 2.00D-08. Inverted reduced A of dimension 257 with in-core refinement. Isotropic polarizability for W= 0.000000 60.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000388512 -0.000110838 -0.000118628 2 1 -0.000052989 -0.000003581 -0.000025634 3 6 -0.000118747 -0.000416983 -0.000317142 4 1 -0.000028862 -0.000044875 -0.000087126 5 1 -0.000039869 -0.000079102 0.000009437 6 6 0.001917371 0.000516939 -0.000153586 7 1 0.000187303 0.000093080 -0.000004604 8 1 0.000254799 0.000045343 0.000014629 9 6 -0.000388519 -0.000110828 0.000118630 10 1 0.000052987 -0.000003581 0.000025633 11 6 0.000118741 -0.000416980 0.000317137 12 1 0.000028862 -0.000044875 0.000087125 13 1 0.000039868 -0.000079102 -0.000009437 14 6 -0.001917358 0.000516958 0.000153587 15 1 -0.000187302 0.000093082 0.000004604 16 1 -0.000254795 0.000045343 -0.000014627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917371 RMS 0.000436166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32358 NET REACTION COORDINATE UP TO THIS POINT = 8.73569 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541942 0.007418 0.261889 2 1 0 1.942904 0.146428 1.267643 3 6 0 0.726210 1.148053 -0.282638 4 1 0 1.200426 2.105001 -0.027226 5 1 0 0.683178 1.094394 -1.377880 6 6 0 1.737725 -1.158080 -0.356333 7 1 0 2.300529 -1.965370 0.105387 8 1 0 1.342800 -1.349672 -1.351667 9 6 0 -1.541942 0.007434 -0.261889 10 1 0 -1.942903 0.146448 -1.267642 11 6 0 -0.726198 1.148061 0.282638 12 1 0 -1.200404 2.105013 0.027227 13 1 0 -0.683167 1.094401 1.377880 14 6 0 -1.737737 -1.158062 0.356333 15 1 0 -2.300549 -1.965347 -0.105387 16 1 0 -1.342814 -1.349659 1.351667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091620 0.000000 3 C 1.504320 2.210649 0.000000 4 H 2.144778 2.462512 1.098118 0.000000 5 H 2.146587 3.079666 1.097399 1.764408 0.000000 6 C 1.333760 2.093117 2.519295 3.323356 2.688730 7 H 2.119396 2.436889 3.510335 4.218499 3.765377 8 H 2.117761 3.075585 2.785972 3.702591 2.531649 9 C 3.128049 3.808273 2.538889 3.460554 2.716262 10 H 3.808273 4.639738 3.016224 3.905775 2.794111 11 C 2.538889 3.016224 1.558533 2.173391 2.178656 12 H 3.460554 3.905774 2.173391 2.401447 2.558038 13 H 2.716262 2.794111 2.178656 2.558038 3.075892 14 C 3.481890 4.009900 3.434747 4.407663 3.733883 15 H 4.334908 4.934744 4.345796 5.369419 4.459134 16 H 3.369138 3.611271 3.631856 4.506005 4.186700 6 7 8 9 10 6 C 0.000000 7 H 1.087038 0.000000 8 H 1.087824 1.849144 0.000000 9 C 3.481890 4.334909 3.369138 0.000000 10 H 4.009901 4.934745 3.611272 1.091620 0.000000 11 C 3.434747 4.345797 3.631856 1.504320 2.210649 12 H 4.407663 5.369419 4.506005 2.144778 2.462512 13 H 3.733883 4.459134 4.186701 2.146587 3.079665 14 C 3.547778 4.125810 3.527561 1.333760 2.093117 15 H 4.125810 4.605903 3.899521 2.119396 2.436889 16 H 3.527561 3.899520 3.810582 2.117761 3.075585 11 12 13 14 15 11 C 0.000000 12 H 1.098118 0.000000 13 H 1.097399 1.764408 0.000000 14 C 2.519295 3.323356 2.688730 0.000000 15 H 3.510335 4.218499 3.765377 1.087038 0.000000 16 H 2.785972 3.702591 2.531649 1.087824 1.849144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8897891 2.7268949 1.9794534 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8795515990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608510602 A.U. after 10 cycles Convg = 0.5501D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.23D+01 5.00D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.66D+00 6.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.45D-02 4.32D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.04D-05 1.11D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.80D-08 2.64D-05. 14 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.29D-11 8.70D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-14 1.97D-08. Inverted reduced A of dimension 257 with in-core refinement. Isotropic polarizability for W= 0.000000 60.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324687 -0.000162585 -0.000103653 2 1 -0.000050596 -0.000017748 -0.000029488 3 6 -0.000083443 -0.000359452 -0.000224371 4 1 -0.000022789 -0.000038221 -0.000062538 5 1 -0.000026910 -0.000060924 0.000008112 6 6 0.001634784 0.000506479 -0.000169549 7 1 0.000158730 0.000080756 -0.000010250 8 1 0.000220869 0.000051677 0.000015077 9 6 -0.000324696 -0.000162572 0.000103656 10 1 0.000050593 -0.000017747 0.000029486 11 6 0.000083438 -0.000359448 0.000224366 12 1 0.000022788 -0.000038220 0.000062537 13 1 0.000026909 -0.000060923 -0.000008112 14 6 -0.001634770 0.000506493 0.000169550 15 1 -0.000158729 0.000080758 0.000010251 16 1 -0.000220865 0.000051677 -0.000015074 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634784 RMS 0.000375528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32355 NET REACTION COORDINATE UP TO THIS POINT = 9.05924 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.546675 0.007159 0.261544 2 1 0 1.934940 0.146266 1.272323 3 6 0 0.724713 1.141936 -0.285769 4 1 0 1.198023 2.101319 -0.037448 5 1 0 0.677883 1.082315 -1.380576 6 6 0 1.765870 -1.151869 -0.360797 7 1 0 2.334551 -1.953839 0.102923 8 1 0 1.384463 -1.343320 -1.361497 9 6 0 -1.546676 0.007174 -0.261543 10 1 0 -1.934940 0.146286 -1.272323 11 6 0 -0.724702 1.141944 0.285769 12 1 0 -1.198002 2.101331 0.037448 13 1 0 -0.677873 1.082322 1.380576 14 6 0 -1.765881 -1.151851 0.360797 15 1 0 -2.334570 -1.953816 -0.102923 16 1 0 -1.384476 -1.343306 1.361497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091685 0.000000 3 C 1.504292 2.209900 0.000000 4 H 2.143936 2.465924 1.098226 0.000000 5 H 2.146466 3.081275 1.097429 1.764343 0.000000 6 C 1.333678 2.093041 2.520154 3.318167 2.686120 7 H 2.119297 2.436725 3.510909 4.213752 3.763449 8 H 2.117632 3.075533 2.787285 3.695051 2.526524 9 C 3.137266 3.807065 2.539189 3.459629 2.712346 10 H 3.807065 4.631544 3.006387 3.893909 2.777537 11 C 2.539189 3.006386 1.558031 2.172957 2.178877 12 H 3.459629 3.893908 2.172957 2.397195 2.562837 13 H 2.712347 2.777537 2.178877 2.562837 3.076042 14 C 3.510867 4.026421 3.447110 4.418873 3.741104 15 H 4.363751 4.952814 4.356183 5.378440 4.463783 16 H 3.409589 3.639409 3.652204 4.526786 4.201895 6 7 8 9 10 6 C 0.000000 7 H 1.087010 0.000000 8 H 1.087899 1.849305 0.000000 9 C 3.510867 4.363752 3.409590 0.000000 10 H 4.026422 4.952815 3.639411 1.091685 0.000000 11 C 3.447110 4.356183 3.652204 1.504292 2.209901 12 H 4.418874 5.378441 4.526786 2.143936 2.465923 13 H 3.741105 4.463784 4.201896 2.146466 3.081275 14 C 3.604714 4.186075 3.595501 1.333678 2.093041 15 H 4.186075 4.673656 3.973402 2.119297 2.436725 16 H 3.595500 3.973401 3.883519 2.117632 3.075533 11 12 13 14 15 11 C 0.000000 12 H 1.098226 0.000000 13 H 1.097429 1.764343 0.000000 14 C 2.520154 3.318167 2.686120 0.000000 15 H 3.510909 4.213752 3.763449 1.087010 0.000000 16 H 2.787285 3.695051 2.526524 1.087899 1.849305 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9257036 2.6787344 1.9617458 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5370501397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608763438 A.U. after 10 cycles Convg = 0.4128D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.18D+01 4.99D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.52D+00 6.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.36D-02 4.28D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.91D-05 1.09D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.68D-08 2.60D-05. 14 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.24D-11 8.63D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.48D-14 1.94D-08. Inverted reduced A of dimension 257 with in-core refinement. Isotropic polarizability for W= 0.000000 60.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270455 -0.000211417 -0.000095650 2 1 -0.000049938 -0.000031303 -0.000035330 3 6 -0.000054395 -0.000306970 -0.000147408 4 1 -0.000016503 -0.000030850 -0.000041269 5 1 -0.000017002 -0.000045612 0.000005804 6 6 0.001381147 0.000498104 -0.000184291 7 1 0.000133992 0.000068985 -0.000014550 8 1 0.000196522 0.000059047 0.000017917 9 6 -0.000270463 -0.000211403 0.000095653 10 1 0.000049934 -0.000031301 0.000035328 11 6 0.000054390 -0.000306966 0.000147404 12 1 0.000016503 -0.000030850 0.000041268 13 1 0.000017002 -0.000045612 -0.000005804 14 6 -0.001381134 0.000498114 0.000184292 15 1 -0.000133991 0.000068987 0.000014551 16 1 -0.000196520 0.000059047 -0.000017914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381147 RMS 0.000323454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32352 NET REACTION COORDINATE UP TO THIS POINT = 9.38276 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550879 0.006136 0.261358 2 1 0 1.925518 0.143493 1.277578 3 6 0 0.723559 1.135975 -0.288017 4 1 0 1.195902 2.097324 -0.045021 5 1 0 0.674208 1.071834 -1.382491 6 6 0 1.793835 -1.145118 -0.366427 7 1 0 2.367741 -1.942540 0.098636 8 1 0 1.426941 -1.334595 -1.373010 9 6 0 -1.550879 0.006152 -0.261358 10 1 0 -1.925517 0.143514 -1.277577 11 6 0 -0.723547 1.135982 0.288016 12 1 0 -1.195881 2.097336 0.045021 13 1 0 -0.674197 1.071841 1.382491 14 6 0 -1.793846 -1.145100 0.366427 15 1 0 -2.367761 -1.942515 -0.098636 16 1 0 -1.426953 -1.334580 1.373010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091753 0.000000 3 C 1.504262 2.209255 0.000000 4 H 2.143115 2.469627 1.098338 0.000000 5 H 2.146276 3.082784 1.097463 1.764262 0.000000 6 C 1.333614 2.092991 2.520917 3.312741 2.683436 7 H 2.119217 2.436596 3.511422 4.208840 3.761415 8 H 2.117564 3.075539 2.788489 3.687139 2.521427 9 C 3.145494 3.804276 2.539740 3.458989 2.709913 10 H 3.804277 4.621611 2.996968 3.883275 2.762491 11 C 2.539740 2.996967 1.557540 2.172413 2.179090 12 H 3.458989 3.883275 2.172413 2.393477 2.566453 13 H 2.709913 2.762490 2.179090 2.566453 3.076252 14 C 3.538865 4.040338 3.459613 4.429582 3.750307 15 H 4.391193 4.967659 4.366832 5.387288 4.470812 16 H 3.449750 3.665088 3.672514 4.546224 4.218826 6 7 8 9 10 6 C 0.000000 7 H 1.086984 0.000000 8 H 1.087990 1.849444 0.000000 9 C 3.538866 4.391193 3.449752 0.000000 10 H 4.040340 4.967660 3.665091 1.091753 0.000000 11 C 3.459614 4.366833 3.672515 1.504262 2.209255 12 H 4.429582 5.387288 4.546225 2.143115 2.469627 13 H 3.750307 4.470813 4.218828 2.146276 3.082784 14 C 3.661765 4.245754 3.665381 1.333614 2.092991 15 H 4.245754 4.739609 4.048872 2.119217 2.436596 16 H 3.665380 4.048871 3.960473 2.117564 3.075539 11 12 13 14 15 11 C 0.000000 12 H 1.098338 0.000000 13 H 1.097463 1.764262 0.000000 14 C 2.520917 3.312741 2.683436 0.000000 15 H 3.511422 4.208841 3.761415 1.086984 0.000000 16 H 2.788489 3.687140 2.521428 1.087990 1.849444 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9629133 2.6319892 1.9444638 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2042837192 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608981639 A.U. after 10 cycles Convg = 0.3230D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.11D+01 4.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.38D+00 6.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.26D-02 4.23D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.79D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.58D-08 2.55D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.18D-11 8.55D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.44D-14 1.92D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224326 -0.000258536 -0.000091978 2 1 -0.000052809 -0.000045098 -0.000045697 3 6 -0.000032974 -0.000262038 -0.000088396 4 1 -0.000010840 -0.000023986 -0.000024347 5 1 -0.000010102 -0.000033895 0.000003866 6 6 0.001167003 0.000496440 -0.000199597 7 1 0.000113777 0.000057737 -0.000017215 8 1 0.000184413 0.000069361 0.000027589 9 6 -0.000224331 -0.000258524 0.000091979 10 1 0.000052806 -0.000045097 0.000045695 11 6 0.000032971 -0.000262035 0.000088393 12 1 0.000010840 -0.000023985 0.000024346 13 1 0.000010102 -0.000033895 -0.000003866 14 6 -0.001166995 0.000496450 0.000199599 15 1 -0.000113776 0.000057739 0.000017215 16 1 -0.000184411 0.000069362 -0.000027587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167003 RMS 0.000282621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32348 NET REACTION COORDINATE UP TO THIS POINT = 9.70624 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554296 0.004257 0.261322 2 1 0 1.913925 0.137675 1.283554 3 6 0 0.722745 1.130270 -0.289396 4 1 0 1.194179 2.093073 -0.049886 5 1 0 0.672114 1.063099 -1.383670 6 6 0 1.821387 -1.137830 -0.373256 7 1 0 2.399525 -1.931679 0.092614 8 1 0 1.470638 -1.323138 -1.386464 9 6 0 -1.554296 0.004273 -0.261322 10 1 0 -1.913925 0.137695 -1.283553 11 6 0 -0.722734 1.130278 0.289396 12 1 0 -1.194157 2.093085 0.049885 13 1 0 -0.672103 1.063106 1.383670 14 6 0 -1.821398 -1.137811 0.373256 15 1 0 -2.399544 -1.931654 -0.092614 16 1 0 -1.470650 -1.323123 1.386463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091829 0.000000 3 C 1.504219 2.208694 0.000000 4 H 2.142355 2.473798 1.098455 0.000000 5 H 2.146017 3.084248 1.097501 1.764193 0.000000 6 C 1.333563 2.092963 2.521571 3.307067 2.680644 7 H 2.119133 2.436466 3.511845 4.203783 3.759263 8 H 2.117587 3.075625 2.789643 3.678772 2.516301 9 C 3.152222 3.799079 2.540388 3.458598 2.708815 10 H 3.799079 4.608956 2.987571 3.873725 2.748453 11 C 2.540388 2.987571 1.557051 2.171782 2.179280 12 H 3.458598 3.873725 2.171782 2.390419 2.568836 13 H 2.708815 2.748452 2.179280 2.568836 3.076538 14 C 3.565411 4.050697 3.472170 4.439748 3.761435 15 H 4.416546 4.978150 4.377533 5.395841 4.480006 16 H 3.489724 3.687800 3.693051 4.564516 4.237821 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.088096 1.849547 0.000000 9 C 3.565412 4.416547 3.489726 0.000000 10 H 4.050699 4.978152 3.687803 1.091829 0.000000 11 C 3.472170 4.377534 3.693052 1.504219 2.208694 12 H 4.439748 5.395841 4.564516 2.142355 2.473798 13 H 3.761436 4.480007 4.237822 2.146017 3.084248 14 C 3.718489 4.304088 3.737440 1.333563 2.092963 15 H 4.304088 4.802643 4.125851 2.119133 2.436466 16 H 3.737439 4.125850 4.042313 2.117587 3.075625 11 12 13 14 15 11 C 0.000000 12 H 1.098455 0.000000 13 H 1.097501 1.764193 0.000000 14 C 2.521571 3.307067 2.680644 0.000000 15 H 3.511845 4.203783 3.759263 1.086957 0.000000 16 H 2.789643 3.678773 2.516302 1.088096 1.849547 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0010503 2.5871925 1.9278848 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8870939160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609174303 A.U. after 10 cycles Convg = 0.3344D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.04D+01 4.94D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.24D+00 6.77D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-02 4.18D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.66D-05 1.06D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.47D-08 2.50D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.12D-11 8.45D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.39D-14 1.86D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187970 -0.000303848 -0.000086394 2 1 -0.000060094 -0.000059763 -0.000063084 3 6 -0.000017806 -0.000225721 -0.000044229 4 1 -0.000006372 -0.000018546 -0.000011655 5 1 -0.000004810 -0.000024478 0.000002669 6 6 0.000998537 0.000503133 -0.000215714 7 1 0.000098789 0.000047213 -0.000018561 8 1 0.000178418 0.000081997 0.000049575 9 6 -0.000187974 -0.000303841 0.000086394 10 1 0.000060093 -0.000059763 0.000063083 11 6 0.000017805 -0.000225719 0.000044228 12 1 0.000006372 -0.000018546 0.000011655 13 1 0.000004810 -0.000024478 -0.000002669 14 6 -0.000998533 0.000503145 0.000215716 15 1 -0.000098789 0.000047215 0.000018561 16 1 -0.000178417 0.000081999 -0.000049575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998537 RMS 0.000254194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32346 NET REACTION COORDINATE UP TO THIS POINT = 10.02970 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.556835 0.001519 0.261487 2 1 0 1.899954 0.128753 1.290244 3 6 0 0.722258 1.124864 -0.289938 4 1 0 1.192896 2.088615 -0.052114 5 1 0 0.671544 1.056111 -1.384151 6 6 0 1.848374 -1.130036 -0.381048 7 1 0 2.429653 -1.921345 0.085181 8 1 0 1.515477 -1.308931 -1.401521 9 6 0 -1.556836 0.001535 -0.261487 10 1 0 -1.899954 0.128773 -1.290244 11 6 0 -0.722247 1.124872 0.289937 12 1 0 -1.192875 2.088628 0.052113 13 1 0 -0.671533 1.056119 1.384151 14 6 0 -1.848385 -1.130017 0.381048 15 1 0 -2.429672 -1.921320 -0.085181 16 1 0 -1.515489 -1.308915 1.401520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091907 0.000000 3 C 1.504158 2.208207 0.000000 4 H 2.141674 2.478491 1.098579 0.000000 5 H 2.145701 3.085673 1.097544 1.764142 0.000000 6 C 1.333515 2.092947 2.522105 3.301146 2.677758 7 H 2.119033 2.436321 3.512164 4.198595 3.757011 8 H 2.117683 3.075769 2.790729 3.669915 2.511165 9 C 3.157285 3.791233 2.541052 3.458434 2.708908 10 H 3.791234 4.593280 2.978055 3.865187 2.735210 11 C 2.541052 2.978054 1.556551 2.171077 2.179439 12 H 3.458434 3.865187 2.171077 2.388046 2.570020 13 H 2.708908 2.735210 2.179439 2.570020 3.076907 14 C 3.590292 4.057239 3.484669 4.449339 3.774272 15 H 4.439564 4.984000 4.388146 5.404042 4.491098 16 H 3.529319 3.707361 3.713735 4.581661 4.258689 6 7 8 9 10 6 C 0.000000 7 H 1.086933 0.000000 8 H 1.088204 1.849608 0.000000 9 C 3.590293 4.439565 3.529320 0.000000 10 H 4.057240 4.984001 3.707363 1.091907 0.000000 11 C 3.484670 4.388147 3.713736 1.504158 2.208207 12 H 4.449339 5.404043 4.581661 2.141674 2.478491 13 H 3.774272 4.491099 4.258690 2.145701 3.085673 14 C 3.774496 4.360659 3.811185 1.333515 2.092947 15 H 4.360659 4.862310 4.203804 2.119033 2.436321 16 H 3.811184 4.203803 4.128413 2.117683 3.075769 11 12 13 14 15 11 C 0.000000 12 H 1.098579 0.000000 13 H 1.097544 1.764142 0.000000 14 C 2.522105 3.301146 2.677758 0.000000 15 H 3.512164 4.198595 3.757011 1.086933 0.000000 16 H 2.790729 3.669915 2.511165 1.088204 1.849608 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0399964 2.5446200 1.9121369 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5891214118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609347885 A.U. after 10 cycles Convg = 0.3602D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.97D+01 4.91D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.09D+00 6.77D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.06D-02 4.14D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.54D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.35D-08 2.43D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.06D-11 8.32D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D-14 1.83D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161486 -0.000342747 -0.000078598 2 1 -0.000067871 -0.000072916 -0.000085801 3 6 -0.000005791 -0.000193989 -0.000010193 4 1 -0.000003356 -0.000014782 -0.000002275 5 1 -0.000000187 -0.000016004 0.000002369 6 6 0.000859710 0.000509372 -0.000223369 7 1 0.000087029 0.000037940 -0.000019340 8 1 0.000171158 0.000093115 0.000078997 9 6 -0.000161489 -0.000342744 0.000078598 10 1 0.000067871 -0.000072916 0.000085802 11 6 0.000005792 -0.000193988 0.000010193 12 1 0.000003356 -0.000014782 0.000002275 13 1 0.000000187 -0.000016004 -0.000002369 14 6 -0.000859708 0.000509385 0.000223370 15 1 -0.000087028 0.000037941 0.000019340 16 1 -0.000171158 0.000093118 -0.000078998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859710 RMS 0.000233393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32348 NET REACTION COORDINATE UP TO THIS POINT = 10.35317 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558569 -0.002024 0.261871 2 1 0 1.883903 0.116960 1.297451 3 6 0 0.722088 1.119758 -0.289670 4 1 0 1.192042 2.083979 -0.051804 5 1 0 0.672443 1.050844 -1.383970 6 6 0 1.874758 -1.121793 -0.389494 7 1 0 2.458227 -1.911509 0.076658 8 1 0 1.561066 -1.292236 -1.417576 9 6 0 -1.558570 -0.002008 -0.261871 10 1 0 -1.883903 0.116980 -1.297450 11 6 0 -0.722076 1.119766 0.289670 12 1 0 -1.192020 2.083992 0.051803 13 1 0 -0.672432 1.050852 1.383970 14 6 0 -1.874769 -1.121774 0.389494 15 1 0 -2.458246 -1.911484 -0.076658 16 1 0 -1.561079 -1.292220 1.417576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091982 0.000000 3 C 1.504092 2.207798 0.000000 4 H 2.141062 2.483612 1.098708 0.000000 5 H 2.145355 3.087037 1.097591 1.764091 0.000000 6 C 1.333467 2.092935 2.522532 3.295014 2.674864 7 H 2.118920 2.436158 3.512400 4.193287 3.754730 8 H 2.117828 3.075943 2.791733 3.660648 2.506154 9 C 3.160833 3.781039 2.541757 3.458516 2.710170 10 H 3.781040 4.574918 2.968564 3.857740 2.722957 11 C 2.541757 2.968564 1.556035 2.170290 2.179565 12 H 3.458516 3.857740 2.170290 2.386312 2.570031 13 H 2.710170 2.722956 2.179565 2.570031 3.077366 14 C 3.613577 4.060353 3.497055 4.458355 3.788632 15 H 4.460431 4.985682 4.398673 5.411926 4.503961 16 H 3.568258 3.723992 3.734324 4.597551 4.281031 6 7 8 9 10 6 C 0.000000 7 H 1.086915 0.000000 8 H 1.088304 1.849630 0.000000 9 C 3.613578 4.460432 3.568259 0.000000 10 H 4.060354 4.985683 3.723994 1.091982 0.000000 11 C 3.497055 4.398673 3.734325 1.504092 2.207798 12 H 4.458355 5.411927 4.597551 2.141062 2.483611 13 H 3.788633 4.503962 4.281032 2.145355 3.087037 14 C 3.829592 4.415473 3.885811 1.333467 2.092935 15 H 4.415473 4.918863 4.282103 2.118920 2.436158 16 H 3.885810 4.282102 4.217330 2.117828 3.075943 11 12 13 14 15 11 C 0.000000 12 H 1.098708 0.000000 13 H 1.097591 1.764091 0.000000 14 C 2.522532 3.295014 2.674865 0.000000 15 H 3.512400 4.193287 3.754730 1.086915 0.000000 16 H 2.791733 3.660648 2.506154 1.088304 1.849630 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0797865 2.5042248 1.8971586 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3096617317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609505073 A.U. after 10 cycles Convg = 0.3861D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.88D+01 4.88D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.94D+00 6.76D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.96D-02 4.09D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.43D-05 1.03D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.25D-08 2.36D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.99D-11 8.17D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.30D-14 1.79D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138601 -0.000373767 -0.000072491 2 1 -0.000072621 -0.000082461 -0.000110115 3 6 0.000004286 -0.000163103 0.000015656 4 1 -0.000001715 -0.000012549 0.000004597 5 1 0.000003664 -0.000008294 0.000003396 6 6 0.000739561 0.000508882 -0.000218729 7 1 0.000076178 0.000030177 -0.000019863 8 1 0.000162372 0.000101107 0.000107896 9 6 -0.000138604 -0.000373767 0.000072491 10 1 0.000072622 -0.000082462 0.000110116 11 6 -0.000004285 -0.000163102 -0.000015655 12 1 0.000001715 -0.000012549 -0.000004596 13 1 -0.000003664 -0.000008294 -0.000003396 14 6 -0.000739560 0.000508896 0.000218729 15 1 -0.000076178 0.000030179 0.000019862 16 1 -0.000162372 0.000101109 -0.000107898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739561 RMS 0.000216468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32351 NET REACTION COORDINATE UP TO THIS POINT = 10.67668 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559491 -0.006353 0.262441 2 1 0 1.865932 0.102446 1.304956 3 6 0 0.722218 1.114992 -0.288628 4 1 0 1.191629 2.079194 -0.048995 5 1 0 0.674750 1.047374 -1.383158 6 6 0 1.900502 -1.113164 -0.398393 7 1 0 2.485269 -1.902175 0.067296 8 1 0 1.607186 -1.273273 -1.434224 9 6 0 -1.559491 -0.006337 -0.262441 10 1 0 -1.865932 0.102466 -1.304956 11 6 0 -0.722207 1.115000 0.288627 12 1 0 -1.191607 2.079207 0.048995 13 1 0 -0.674739 1.047382 1.383158 14 6 0 -1.900513 -1.113144 0.398393 15 1 0 -2.485289 -1.902149 -0.067296 16 1 0 -1.607199 -1.273256 1.434223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092054 0.000000 3 C 1.504034 2.207451 0.000000 4 H 2.140519 2.489056 1.098842 0.000000 5 H 2.145018 3.088327 1.097644 1.764031 0.000000 6 C 1.333424 2.092916 2.522911 3.288727 2.672107 7 H 2.118794 2.435957 3.512596 4.187879 3.752551 8 H 2.118025 3.076143 2.792735 3.651106 2.501489 9 C 3.162839 3.768566 2.542491 3.458852 2.712590 10 H 3.768567 4.553949 2.959164 3.851437 2.711832 11 C 2.542491 2.959164 1.555502 2.169430 2.179662 12 H 3.458852 3.851437 2.169430 2.385250 2.568858 13 H 2.712590 2.711831 2.179662 2.568858 3.077925 14 C 3.635257 4.060250 3.509317 4.466824 3.804436 15 H 4.479175 4.983433 4.409108 5.419516 4.518520 16 H 3.606389 3.737901 3.754748 4.612190 4.304678 6 7 8 9 10 6 C 0.000000 7 H 1.086903 0.000000 8 H 1.088400 1.849624 0.000000 9 C 3.635258 4.479176 3.606390 0.000000 10 H 4.060251 4.983434 3.737903 1.092054 0.000000 11 C 3.509318 4.409108 3.754748 1.504034 2.207451 12 H 4.466825 5.419516 4.612190 2.140519 2.489056 13 H 3.804437 4.518521 4.304678 2.145018 3.088327 14 C 3.883630 4.468477 3.960818 1.333424 2.092916 15 H 4.468477 4.972380 4.360313 2.118794 2.435957 16 H 3.960817 4.360313 4.308162 2.118025 3.076143 11 12 13 14 15 11 C 0.000000 12 H 1.098842 0.000000 13 H 1.097644 1.764031 0.000000 14 C 2.522911 3.288727 2.672107 0.000000 15 H 3.512596 4.187879 3.752551 1.086903 0.000000 16 H 2.792735 3.651107 2.501489 1.088400 1.849624 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1202509 2.4660181 1.8829119 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0477343035 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609648555 A.U. after 10 cycles Convg = 0.7881D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.79D+01 4.84D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.78D+00 6.75D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.86D-02 4.05D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.31D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.14D-08 2.28D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.91D-11 7.99D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D-14 1.76D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118469 -0.000400182 -0.000067841 2 1 -0.000076259 -0.000090003 -0.000135545 3 6 0.000012371 -0.000135593 0.000035620 4 1 -0.000001261 -0.000012115 0.000009708 5 1 0.000006757 -0.000002127 0.000006415 6 6 0.000645529 0.000507675 -0.000211390 7 1 0.000066746 0.000024107 -0.000020790 8 1 0.000154234 0.000108230 0.000137585 9 6 -0.000118473 -0.000400183 0.000067842 10 1 0.000076260 -0.000090004 0.000135547 11 6 -0.000012370 -0.000135592 -0.000035618 12 1 0.000001261 -0.000012115 -0.000009708 13 1 -0.000006756 -0.000002127 -0.000006415 14 6 -0.000645528 0.000507689 0.000211389 15 1 -0.000066747 0.000024109 0.000020790 16 1 -0.000154233 0.000108233 -0.000137587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645529 RMS 0.000205167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32352 NET REACTION COORDINATE UP TO THIS POINT = 11.00020 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559581 -0.011444 0.263165 2 1 0 1.846144 0.085360 1.312568 3 6 0 0.722625 1.110589 -0.286857 4 1 0 1.191657 2.074274 -0.043798 5 1 0 0.678371 1.045689 -1.381743 6 6 0 1.925577 -1.104191 -0.407560 7 1 0 2.510778 -1.893357 0.057301 8 1 0 1.653622 -1.252196 -1.451086 9 6 0 -1.559581 -0.011428 -0.263165 10 1 0 -1.846143 0.085380 -1.312567 11 6 0 -0.722613 1.110597 0.286857 12 1 0 -1.191635 2.074286 0.043797 13 1 0 -0.678360 1.045697 1.381743 14 6 0 -1.925588 -1.104170 0.407560 15 1 0 -2.510797 -1.893330 -0.057301 16 1 0 -1.653634 -1.252179 1.451086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092124 0.000000 3 C 1.503988 2.207159 0.000000 4 H 2.140050 2.494766 1.098980 0.000000 5 H 2.144711 3.089537 1.097700 1.763958 0.000000 6 C 1.333386 2.092888 2.523274 3.282316 2.669558 7 H 2.118667 2.435724 3.512781 4.182391 3.750541 8 H 2.118246 3.076346 2.793732 3.641328 2.497238 9 C 3.163258 3.753833 2.543216 3.459420 2.716090 10 H 3.753834 4.530377 2.949865 3.846259 2.701879 11 C 2.543216 2.949865 1.554947 2.168510 2.179724 12 H 3.459420 3.846259 2.168510 2.384901 2.566535 13 H 2.716090 2.701879 2.179724 2.566535 3.078567 14 C 3.655312 4.057090 3.521421 4.474757 3.821532 15 H 4.495795 4.977418 4.419417 5.426807 4.534620 16 H 3.643533 3.749219 3.774881 4.625543 4.329361 6 7 8 9 10 6 C 0.000000 7 H 1.086894 0.000000 8 H 1.088491 1.849604 0.000000 9 C 3.655312 4.495796 3.643533 0.000000 10 H 4.057091 4.977419 3.749220 1.092124 0.000000 11 C 3.521421 4.419417 3.774881 1.503988 2.207159 12 H 4.474757 5.426807 4.625543 2.140050 2.494765 13 H 3.821532 4.534620 4.329362 2.144711 3.089537 14 C 3.936482 4.519606 4.035743 1.333386 2.092888 15 H 4.519606 5.022882 4.438026 2.118667 2.435724 16 H 4.035742 4.438026 4.400062 2.118246 3.076346 11 12 13 14 15 11 C 0.000000 12 H 1.098980 0.000000 13 H 1.097700 1.763958 0.000000 14 C 2.523274 3.282316 2.669558 0.000000 15 H 3.512781 4.182391 3.750541 1.086894 0.000000 16 H 2.793732 3.641329 2.497238 1.088491 1.849604 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1613092 2.4300157 1.8693907 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8035167673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609782398 A.U. after 10 cycles Convg = 0.9321D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.70D+01 4.80D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.62D+00 6.75D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.75D-02 4.01D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.19D-05 1.01D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.04D-08 2.22D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-11 7.76D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.19D-14 1.70D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107474 -0.000421723 -0.000064211 2 1 -0.000080017 -0.000096443 -0.000161184 3 6 0.000018871 -0.000114941 0.000052209 4 1 -0.000001844 -0.000013621 0.000013564 5 1 0.000009345 0.000001807 0.000011496 6 6 0.000575562 0.000509538 -0.000205103 7 1 0.000059645 0.000019986 -0.000022695 8 1 0.000146723 0.000115390 0.000167889 9 6 -0.000107478 -0.000421724 0.000064211 10 1 0.000080017 -0.000096445 0.000161186 11 6 -0.000018869 -0.000114941 -0.000052208 12 1 0.000001844 -0.000013621 -0.000013564 13 1 -0.000009344 0.000001807 -0.000011496 14 6 -0.000575559 0.000509552 0.000205102 15 1 -0.000059645 0.000019987 0.000022695 16 1 -0.000146723 0.000115393 -0.000167891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575562 RMS 0.000199225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32354 NET REACTION COORDINATE UP TO THIS POINT = 11.32374 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558984 -0.017206 0.264012 2 1 0 1.824916 0.066026 1.320052 3 6 0 0.723269 1.106478 -0.284441 4 1 0 1.192040 2.069207 -0.036515 5 1 0 0.683139 1.045529 -1.379769 6 6 0 1.950019 -1.094892 -0.416809 7 1 0 2.534957 -1.884985 0.046789 8 1 0 1.700029 -1.229178 -1.467734 9 6 0 -1.558985 -0.017190 -0.264012 10 1 0 -1.824916 0.066046 -1.320052 11 6 0 -0.723257 1.106486 0.284441 12 1 0 -1.192018 2.069220 0.036515 13 1 0 -0.683128 1.045536 1.379769 14 6 0 -1.950030 -1.094871 0.416809 15 1 0 -2.534976 -1.884958 -0.046789 16 1 0 -1.700041 -1.229160 1.467734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092185 0.000000 3 C 1.503958 2.206936 0.000000 4 H 2.139646 2.500708 1.099118 0.000000 5 H 2.144418 3.090650 1.097757 1.763868 0.000000 6 C 1.333353 2.092861 2.523582 3.275771 2.667148 7 H 2.118562 2.435529 3.512945 4.176841 3.748628 8 H 2.118422 3.076508 2.794555 3.631224 2.493210 9 C 3.162363 3.737241 2.543959 3.460194 2.720552 10 H 3.737241 4.504601 2.940788 3.842154 2.693193 11 C 2.543959 2.940788 1.554369 2.167535 2.179738 12 H 3.460194 3.842154 2.167535 2.385177 2.563204 13 H 2.720552 2.693193 2.179738 2.563204 3.079242 14 C 3.673948 4.051389 3.533301 4.482131 3.839607 15 H 4.510611 4.968225 4.429597 5.433800 4.552017 16 H 3.679542 3.758277 3.794437 4.637470 4.354542 6 7 8 9 10 6 C 0.000000 7 H 1.086887 0.000000 8 H 1.088564 1.849586 0.000000 9 C 3.673948 4.510611 3.679542 0.000000 10 H 4.051390 4.968226 3.758278 1.092185 0.000000 11 C 3.533302 4.429598 3.794438 1.503958 2.206936 12 H 4.482132 5.433800 4.637470 2.139646 2.500708 13 H 3.839608 4.552017 4.354542 2.144418 3.090650 14 C 3.988145 4.569059 4.110046 1.333353 2.092861 15 H 4.569059 5.070797 4.514909 2.118562 2.435529 16 H 4.110045 4.514909 4.491932 2.118422 3.076508 11 12 13 14 15 11 C 0.000000 12 H 1.099118 0.000000 13 H 1.097757 1.763868 0.000000 14 C 2.523582 3.275772 2.667148 0.000000 15 H 3.512945 4.176841 3.748628 1.086887 0.000000 16 H 2.794555 3.631224 2.493210 1.088564 1.849586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2032924 2.3960009 1.8565087 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5761716263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609909324 A.U. after 11 cycles Convg = 0.3334D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.60D+01 4.76D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.46D+00 6.74D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.64D-02 3.97D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.07D-05 9.98D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.93D-08 2.17D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.74D-11 7.49D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-14 1.62D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105701 -0.000435675 -0.000062599 2 1 -0.000081533 -0.000099978 -0.000184211 3 6 0.000023794 -0.000099501 0.000064694 4 1 -0.000003199 -0.000016247 0.000016058 5 1 0.000011440 0.000003998 0.000017318 6 6 0.000514274 0.000509616 -0.000195304 7 1 0.000053891 0.000017470 -0.000024846 8 1 0.000139144 0.000120309 0.000193170 9 6 -0.000105707 -0.000435676 0.000062600 10 1 0.000081532 -0.000099979 0.000184213 11 6 -0.000023792 -0.000099500 -0.000064694 12 1 0.000003199 -0.000016247 -0.000016058 13 1 -0.000011440 0.000003998 -0.000017318 14 6 -0.000514270 0.000509629 0.000195303 15 1 -0.000053892 0.000017471 0.000024846 16 1 -0.000139144 0.000120312 -0.000193172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514274 RMS 0.000194553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32356 NET REACTION COORDINATE UP TO THIS POINT = 11.64730 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.557886 -0.023533 0.264897 2 1 0 1.802679 0.044793 1.327152 3 6 0 0.724102 1.102568 -0.281493 4 1 0 1.192670 2.063981 -0.027536 5 1 0 0.688830 1.046576 -1.377307 6 6 0 1.973882 -1.085278 -0.426041 7 1 0 2.558053 -1.876961 0.035790 8 1 0 1.746181 -1.204377 -1.483895 9 6 0 -1.557886 -0.023516 -0.264897 10 1 0 -1.802679 0.044812 -1.327152 11 6 0 -0.724091 1.102576 0.281493 12 1 0 -1.192648 2.063994 0.027536 13 1 0 -0.688819 1.046584 1.377307 14 6 0 -1.973894 -1.085257 0.426042 15 1 0 -2.558072 -1.876934 -0.035790 16 1 0 -1.746194 -1.204359 1.483895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092236 0.000000 3 C 1.503942 2.206797 0.000000 4 H 2.139302 2.506873 1.099256 0.000000 5 H 2.144114 3.091655 1.097811 1.763760 0.000000 6 C 1.333323 2.092859 2.523790 3.269087 2.664783 7 H 2.118495 2.435436 3.513067 4.171247 3.746720 8 H 2.118519 3.076623 2.795070 3.620707 2.489206 9 C 3.160493 3.719232 2.544762 3.461147 2.725856 10 H 3.719232 4.477046 2.932043 3.839031 2.685827 11 C 2.544762 2.932043 1.553774 2.166510 2.179701 12 H 3.461147 3.839031 2.166510 2.385953 2.559039 13 H 2.725856 2.685827 2.179701 2.559039 3.079905 14 C 3.691435 4.043700 3.544907 4.488937 3.858352 15 H 4.524005 4.956491 4.439648 5.440491 4.570444 16 H 3.714465 3.765560 3.813249 4.647944 4.379787 6 7 8 9 10 6 C 0.000000 7 H 1.086879 0.000000 8 H 1.088617 1.849581 0.000000 9 C 3.691435 4.524005 3.714465 0.000000 10 H 4.043701 4.956491 3.765561 1.092236 0.000000 11 C 3.544907 4.439648 3.813249 1.503942 2.206797 12 H 4.488937 5.440491 4.647944 2.139302 2.506873 13 H 3.858352 4.570445 4.379787 2.144114 3.091655 14 C 4.038685 4.617102 4.183420 1.333323 2.092859 15 H 4.617102 5.116626 4.590854 2.118495 2.435436 16 H 4.183420 4.590854 4.583063 2.118519 3.076623 11 12 13 14 15 11 C 0.000000 12 H 1.099256 0.000000 13 H 1.097811 1.763760 0.000000 14 C 2.523790 3.269087 2.664783 0.000000 15 H 3.513067 4.171248 3.746720 1.086879 0.000000 16 H 2.795070 3.620708 2.489206 1.088617 1.849581 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2466022 2.3636903 1.8441523 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3638785220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610029672 A.U. after 11 cycles Convg = 0.3686D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.49D+01 4.71D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.29D+00 6.74D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.53D-02 3.92D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.95D-05 9.86D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.83D-08 2.10D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.65D-11 7.19D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-14 1.55D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 61.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107056 -0.000442253 -0.000062992 2 1 -0.000079671 -0.000099905 -0.000204073 3 6 0.000026844 -0.000085922 0.000071732 4 1 -0.000004941 -0.000019061 0.000017062 5 1 0.000012959 0.000005332 0.000022533 6 6 0.000454579 0.000504871 -0.000182372 7 1 0.000048116 0.000015807 -0.000026484 8 1 0.000131204 0.000121123 0.000212613 9 6 -0.000107062 -0.000442253 0.000062993 10 1 0.000079670 -0.000099906 0.000204075 11 6 -0.000026843 -0.000085920 -0.000071733 12 1 0.000004941 -0.000019061 -0.000017062 13 1 -0.000012959 0.000005333 -0.000022533 14 6 -0.000454575 0.000504883 0.000182372 15 1 -0.000048117 0.000015808 0.000026484 16 1 -0.000131204 0.000121125 -0.000212614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504883 RMS 0.000189163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32358 NET REACTION COORDINATE UP TO THIS POINT = 11.97088 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.556394 -0.030346 0.265680 2 1 0 1.779705 0.021925 1.333607 3 6 0 0.725070 1.098806 -0.278153 4 1 0 1.193472 2.058589 -0.017239 5 1 0 0.695192 1.048603 -1.374460 6 6 0 1.997207 -1.075368 -0.435244 7 1 0 2.580209 -1.869209 0.024337 8 1 0 1.792030 -1.177973 -1.499460 9 6 0 -1.556394 -0.030329 -0.265680 10 1 0 -1.779705 0.021944 -1.333607 11 6 0 -0.725058 1.098814 0.278153 12 1 0 -1.193450 2.058602 0.017238 13 1 0 -0.695180 1.048611 1.374460 14 6 0 -1.997219 -1.075347 0.435244 15 1 0 -2.580229 -1.869181 -0.024337 16 1 0 -1.792042 -1.177954 1.499460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092276 0.000000 3 C 1.503941 2.206739 0.000000 4 H 2.139020 2.513256 1.099391 0.000000 5 H 2.143796 3.092550 1.097863 1.763634 0.000000 6 C 1.333297 2.092891 2.523895 3.262270 2.662447 7 H 2.118457 2.435443 3.513141 4.165618 3.744803 8 H 2.118559 3.076715 2.795303 3.609790 2.485220 9 C 3.157815 3.700001 2.545620 3.462235 2.731872 10 H 3.700001 4.447857 2.923613 3.836734 2.679703 11 C 2.545620 2.923613 1.553174 2.165452 2.179624 12 H 3.462235 3.836734 2.165452 2.387171 2.554190 13 H 2.731873 2.679703 2.179624 2.554190 3.080535 14 C 3.707956 4.034379 3.556224 4.495198 3.877533 15 H 4.536196 4.942602 4.449537 5.446857 4.589628 16 H 3.748498 3.771550 3.831370 4.657132 4.404918 6 7 8 9 10 6 C 0.000000 7 H 1.086871 0.000000 8 H 1.088660 1.849592 0.000000 9 C 3.707957 4.536197 3.748499 0.000000 10 H 4.034379 4.942603 3.771551 1.092276 0.000000 11 C 3.556225 4.449537 3.831370 1.503941 2.206739 12 H 4.495198 5.446857 4.657132 2.139020 2.513256 13 H 3.877533 4.589628 4.404918 2.143796 3.092550 14 C 4.088176 4.663894 4.255821 1.333297 2.092891 15 H 4.663894 5.160668 4.665877 2.118457 2.435443 16 H 4.255821 4.665877 4.673232 2.118559 3.076715 11 12 13 14 15 11 C 0.000000 12 H 1.099391 0.000000 13 H 1.097863 1.763634 0.000000 14 C 2.523895 3.262270 2.662447 0.000000 15 H 3.513141 4.165618 3.744804 1.086871 0.000000 16 H 2.795303 3.609790 2.485220 1.088660 1.849592 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2914579 2.3328906 1.8322354 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1649042028 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610143030 A.U. after 11 cycles Convg = 0.3790D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.39D+01 4.67D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 7.12D+00 6.74D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.41D-02 3.86D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.83D-05 9.73D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.73D-08 2.06D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.55D-11 6.85D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 9.93D-15 1.47D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 61.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109498 -0.000442504 -0.000066144 2 1 -0.000075818 -0.000097664 -0.000221525 3 6 0.000028310 -0.000073699 0.000074038 4 1 -0.000006699 -0.000021670 0.000016859 5 1 0.000013966 0.000006113 0.000026675 6 6 0.000398499 0.000496860 -0.000169058 7 1 0.000042353 0.000014614 -0.000027826 8 1 0.000121998 0.000117940 0.000229731 9 6 -0.000109504 -0.000442502 0.000066145 10 1 0.000075817 -0.000097665 0.000221525 11 6 -0.000028309 -0.000073696 -0.000074039 12 1 0.000006700 -0.000021670 -0.000016859 13 1 -0.000013966 0.000006114 -0.000026675 14 6 -0.000398494 0.000496872 0.000169058 15 1 -0.000042353 0.000014615 0.000027826 16 1 -0.000121997 0.000117942 -0.000229731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496872 RMS 0.000183553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32359 NET REACTION COORDINATE UP TO THIS POINT = 12.29447 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554603 -0.037572 0.266215 2 1 0 1.756229 -0.002331 1.339172 3 6 0 0.726116 1.095146 -0.274565 4 1 0 1.194389 2.053027 -0.005990 5 1 0 0.701970 1.051407 -1.371341 6 6 0 2.020068 -1.065181 -0.444415 7 1 0 2.601597 -1.861633 0.012487 8 1 0 1.837541 -1.150217 -1.514328 9 6 0 -1.554604 -0.037555 -0.266215 10 1 0 -1.756230 -0.002312 -1.339172 11 6 0 -0.726104 1.095154 0.274565 12 1 0 -1.194366 2.053040 0.005989 13 1 0 -0.701958 1.051415 1.371341 14 6 0 -2.020080 -1.065159 0.444415 15 1 0 -2.601617 -1.861605 -0.012486 16 1 0 -1.837553 -1.150197 1.514329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092306 0.000000 3 C 1.503956 2.206748 0.000000 4 H 2.138798 2.519846 1.099522 0.000000 5 H 2.143466 3.093333 1.097913 1.763492 0.000000 6 C 1.333278 2.092951 2.523920 3.255332 2.660173 7 H 2.118437 2.435517 3.513171 4.159945 3.742909 8 H 2.118576 3.076803 2.795341 3.598542 2.481353 9 C 3.154465 3.679691 2.546520 3.463410 2.738479 10 H 3.679691 4.417114 2.915449 3.835094 2.674716 11 C 2.546520 2.915449 1.552574 2.164376 2.179522 12 H 3.463410 3.835093 2.164376 2.388785 2.548803 13 H 2.738479 2.674715 2.179522 2.548803 3.081123 14 C 3.723714 4.023767 3.567273 4.500972 3.896970 15 H 4.547410 4.926937 4.459245 5.452893 4.609318 16 H 3.781857 3.776711 3.848909 4.665263 4.429822 6 7 8 9 10 6 C 0.000000 7 H 1.086863 0.000000 8 H 1.088698 1.849611 0.000000 9 C 3.723714 4.547410 3.781858 0.000000 10 H 4.023768 4.926937 3.776712 1.092306 0.000000 11 C 3.567273 4.459245 3.848909 1.503956 2.206748 12 H 4.500973 5.452894 4.665263 2.138798 2.519846 13 H 3.896970 4.609318 4.429822 2.143466 3.093333 14 C 4.136764 4.709653 4.327256 1.333278 2.092951 15 H 4.709653 5.203274 4.740013 2.118437 2.435517 16 H 4.327256 4.740013 4.762256 2.118576 3.076803 11 12 13 14 15 11 C 0.000000 12 H 1.099522 0.000000 13 H 1.097913 1.763492 0.000000 14 C 2.523920 3.255332 2.660173 0.000000 15 H 3.513171 4.159945 3.742909 1.086863 0.000000 16 H 2.795341 3.598542 2.481353 1.088698 1.849611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3380784 2.3033968 1.8206544 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9772078518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610248845 A.U. after 11 cycles Convg = 0.3673D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.28D+01 4.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.95D+00 6.73D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.30D-02 3.79D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.70D-05 9.58D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.64D-08 2.03D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.46D-11 6.49D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 9.60D-15 1.47D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 61.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113937 -0.000436081 -0.000072166 2 1 -0.000070468 -0.000094001 -0.000236232 3 6 0.000028469 -0.000063071 0.000072181 4 1 -0.000008224 -0.000023845 0.000015684 5 1 0.000014449 0.000006323 0.000029624 6 6 0.000344193 0.000485276 -0.000153402 7 1 0.000037329 0.000013772 -0.000028871 8 1 0.000110223 0.000111619 0.000244629 9 6 -0.000113943 -0.000436078 0.000072167 10 1 0.000070466 -0.000094002 0.000236232 11 6 -0.000028468 -0.000063068 -0.000072183 12 1 0.000008225 -0.000023845 -0.000015684 13 1 -0.000014449 0.000006323 -0.000029625 14 6 -0.000344188 0.000485285 0.000153403 15 1 -0.000037329 0.000013773 0.000028871 16 1 -0.000110221 0.000111620 -0.000244628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485285 RMS 0.000177287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32360 NET REACTION COORDINATE UP TO THIS POINT = 12.61808 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.552626 -0.045136 0.266386 2 1 0 1.732515 -0.027732 1.343655 3 6 0 0.727193 1.091529 -0.270851 4 1 0 1.195365 2.047281 0.005886 5 1 0 0.708958 1.054782 -1.368048 6 6 0 2.042562 -1.054723 -0.453545 7 1 0 2.622456 -1.854112 0.000279 8 1 0 1.882630 -1.121364 -1.528400 9 6 0 -1.552627 -0.045119 -0.266386 10 1 0 -1.732516 -0.027714 -1.343655 11 6 0 -0.727181 1.091538 0.270850 12 1 0 -1.195343 2.047294 -0.005887 13 1 0 -0.708946 1.054790 1.368048 14 6 0 -2.042573 -1.054701 0.453545 15 1 0 -2.622476 -1.854083 -0.000279 16 1 0 -1.882642 -1.121344 1.528400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092324 0.000000 3 C 1.503985 2.206818 0.000000 4 H 2.138622 2.526625 1.099649 0.000000 5 H 2.143121 3.094001 1.097964 1.763332 0.000000 6 C 1.333268 2.093028 2.523881 3.248268 2.657974 7 H 2.118429 2.435634 3.513166 4.154213 3.741050 8 H 2.118591 3.076892 2.795240 3.587015 2.477667 9 C 3.150626 3.658509 2.547463 3.464639 2.745579 10 H 3.658510 4.384983 2.907539 3.833973 2.670802 11 C 2.547463 2.907539 1.551981 2.163293 2.179411 12 H 3.464639 3.833973 2.163293 2.390737 2.543014 13 H 2.745579 2.670802 2.179411 2.543014 3.081667 14 C 3.738945 4.012262 3.578081 4.506321 3.916509 15 H 4.557946 4.909955 4.468794 5.458625 4.629334 16 H 3.814704 3.781464 3.865922 4.672511 4.454360 6 7 8 9 10 6 C 0.000000 7 H 1.086856 0.000000 8 H 1.088730 1.849627 0.000000 9 C 3.738946 4.557947 3.814705 0.000000 10 H 4.012263 4.909956 3.781466 1.092324 0.000000 11 C 3.578081 4.468795 3.865922 1.503985 2.206818 12 H 4.506322 5.458625 4.672511 2.138622 2.526625 13 H 3.916509 4.629335 4.454360 2.143121 3.094001 14 C 4.184632 4.754682 4.397701 1.333268 2.093029 15 H 4.754682 5.244931 4.813316 2.118429 2.435634 16 H 4.397701 4.813316 4.849877 2.118591 3.076892 11 12 13 14 15 11 C 0.000000 12 H 1.099649 0.000000 13 H 1.097964 1.763332 0.000000 14 C 2.523881 3.248269 2.657974 0.000000 15 H 3.513166 4.154213 3.741050 1.086856 0.000000 16 H 2.795239 3.587015 2.477667 1.088730 1.849627 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3867685 2.2749726 1.8092917 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7985209870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758099. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610345998 A.U. after 11 cycles Convg = 0.3458D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.17D+01 4.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.77D+00 6.73D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.18D-02 3.72D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.57D-05 9.41D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.55D-08 2.01D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.37D-11 6.13D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 8.92D-15 1.40D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 61.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120074 -0.000423399 -0.000080271 2 1 -0.000062889 -0.000088345 -0.000247710 3 6 0.000027305 -0.000053547 0.000065973 4 1 -0.000009419 -0.000025331 0.000013547 5 1 0.000014139 0.000005756 0.000031617 6 6 0.000286815 0.000468183 -0.000132808 7 1 0.000032939 0.000013176 -0.000029108 8 1 0.000096848 0.000103499 0.000255862 9 6 -0.000120079 -0.000423396 0.000080272 10 1 0.000062888 -0.000088345 0.000247708 11 6 -0.000027305 -0.000053545 -0.000065974 12 1 0.000009419 -0.000025332 -0.000013547 13 1 -0.000014139 0.000005757 -0.000031617 14 6 -0.000286810 0.000468190 0.000132808 15 1 -0.000032939 0.000013177 0.000029108 16 1 -0.000096846 0.000103501 -0.000255860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468190 RMS 0.000169573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32361 NET REACTION COORDINATE UP TO THIS POINT = 12.94168 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550554 -0.052969 0.266106 2 1 0 1.708771 -0.054060 1.346918 3 6 0 0.728259 1.087900 -0.267127 4 1 0 1.196360 2.041340 0.018058 5 1 0 0.715950 1.058508 -1.364679 6 6 0 2.064775 -1.044001 -0.462615 7 1 0 2.643004 -1.846526 -0.012231 8 1 0 1.927291 -1.091600 -1.541609 9 6 0 -1.550555 -0.052952 -0.266106 10 1 0 -1.708772 -0.054042 -1.346918 11 6 0 -0.728247 1.087909 0.267127 12 1 0 -1.196337 2.041353 -0.018059 13 1 0 -0.715939 1.058516 1.364679 14 6 0 -2.064786 -1.043978 0.462616 15 1 0 -2.643024 -1.846497 0.012232 16 1 0 -1.927302 -1.091579 1.541609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092332 0.000000 3 C 1.504025 2.206948 0.000000 4 H 2.138484 2.533601 1.099771 0.000000 5 H 2.142756 3.094554 1.098014 1.763155 0.000000 6 C 1.333268 2.093116 2.523786 3.241068 2.655860 7 H 2.118435 2.435778 3.513130 4.148397 3.739235 8 H 2.118612 3.076984 2.795032 3.575211 2.474190 9 C 3.146446 3.636626 2.548438 3.465883 2.753044 10 H 3.636627 4.351592 2.899845 3.833220 2.667838 11 C 2.548438 2.899844 1.551398 2.162216 2.179303 12 H 3.465883 3.833220 2.162216 2.392970 2.536970 13 H 2.753044 2.667838 2.179303 2.536970 3.082159 14 C 3.753851 4.000208 3.588667 4.511307 3.935981 15 H 4.568073 4.892069 4.478200 5.464081 4.649478 16 H 3.847220 3.786209 3.882481 4.679065 4.478411 6 7 8 9 10 6 C 0.000000 7 H 1.086849 0.000000 8 H 1.088759 1.849637 0.000000 9 C 3.753852 4.568074 3.847221 0.000000 10 H 4.000209 4.892070 3.786210 1.092332 0.000000 11 C 3.588667 4.478201 3.882482 1.504025 2.206948 12 H 4.511308 5.464081 4.679066 2.138484 2.533601 13 H 3.935982 4.649478 4.478412 2.142757 3.094554 14 C 4.231942 4.799256 4.467199 1.333268 2.093116 15 H 4.799256 5.286085 4.885905 2.118435 2.435778 16 H 4.467198 4.885905 4.936003 2.118612 3.076984 11 12 13 14 15 11 C 0.000000 12 H 1.099771 0.000000 13 H 1.098014 1.763155 0.000000 14 C 2.523786 3.241068 2.655860 0.000000 15 H 3.513130 4.148398 3.739235 1.086849 0.000000 16 H 2.795032 3.575212 2.474190 1.088759 1.849637 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4378556 2.2474209 1.7980547 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6271620830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758113. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610433313 A.U. after 11 cycles Convg = 0.3283D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.06D+01 4.50D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.60D+00 6.73D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.06D-02 3.65D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.44D-05 9.23D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.47D-08 2.02D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.28D-11 5.77D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 8.23D-15 1.31D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 61.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127505 -0.000406162 -0.000089010 2 1 -0.000053350 -0.000080775 -0.000256178 3 6 0.000024992 -0.000045196 0.000056426 4 1 -0.000010148 -0.000025948 0.000010693 5 1 0.000013001 0.000004544 0.000032754 6 6 0.000227214 0.000445837 -0.000109235 7 1 0.000028662 0.000012748 -0.000028271 8 1 0.000083568 0.000094945 0.000264904 9 6 -0.000127510 -0.000406161 0.000089011 10 1 0.000053349 -0.000080776 0.000256178 11 6 -0.000024992 -0.000045194 -0.000056427 12 1 0.000010148 -0.000025948 -0.000010694 13 1 -0.000013001 0.000004545 -0.000032755 14 6 -0.000227209 0.000445844 0.000109236 15 1 -0.000028662 0.000012749 0.000028272 16 1 -0.000083567 0.000094946 -0.000264903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445844 RMS 0.000161043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32361 NET REACTION COORDINATE UP TO THIS POINT = 13.26529 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548454 -0.061007 0.265326 2 1 0 1.685132 -0.081109 1.348886 3 6 0 0.729274 1.084207 -0.263506 4 1 0 1.197344 2.035205 0.030203 5 1 0 0.722753 1.062359 -1.361332 6 6 0 2.086791 -1.033023 -0.471561 7 1 0 2.663406 -1.838780 -0.024908 8 1 0 1.971627 -1.061048 -1.553875 9 6 0 -1.548455 -0.060990 -0.265326 10 1 0 -1.685133 -0.081091 -1.348886 11 6 0 -0.729262 1.084215 0.263506 12 1 0 -1.197321 2.035219 -0.030205 13 1 0 -0.722741 1.062368 1.361332 14 6 0 -2.086802 -1.033000 0.471562 15 1 0 -2.663426 -1.838751 0.024909 16 1 0 -1.971637 -1.061026 1.553876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092331 0.000000 3 C 1.504073 2.207133 0.000000 4 H 2.138380 2.540797 1.099888 0.000000 5 H 2.142370 3.094992 1.098063 1.762963 0.000000 6 C 1.333276 2.093203 2.523649 3.233714 2.653849 7 H 2.118450 2.435926 3.513069 4.142480 3.737482 8 H 2.118644 3.077074 2.794748 3.563089 2.470954 9 C 3.142044 3.614163 2.549417 3.467100 2.760712 10 H 3.614163 4.317020 2.892288 3.832659 2.665624 11 C 2.549417 2.892288 1.550828 2.161162 2.179202 12 H 3.467100 3.832659 2.161162 2.395427 2.530819 13 H 2.760712 2.665624 2.179202 2.530819 3.082589 14 C 3.768606 3.987891 3.599051 4.516004 3.955203 15 H 4.578003 4.873621 4.487458 5.469288 4.669509 16 H 3.879619 3.791335 3.898695 4.685154 4.501882 6 7 8 9 10 6 C 0.000000 7 H 1.086844 0.000000 8 H 1.088784 1.849640 0.000000 9 C 3.768606 4.578004 3.879620 0.000000 10 H 3.987892 4.873621 3.791336 1.092331 0.000000 11 C 3.599052 4.487458 3.898696 1.504073 2.207133 12 H 4.516004 5.469288 4.685154 2.138380 2.540797 13 H 3.955203 4.669509 4.501883 2.142371 3.094992 14 C 4.278827 4.843577 4.535860 1.333276 2.093203 15 H 4.843577 5.327065 4.957933 2.118450 2.435926 16 H 4.535859 4.957932 5.020702 2.118644 3.077074 11 12 13 14 15 11 C 0.000000 12 H 1.099888 0.000000 13 H 1.098063 1.762963 0.000000 14 C 2.523649 3.233714 2.653849 0.000000 15 H 3.513069 4.142480 3.737482 1.086844 0.000000 16 H 2.794748 3.563090 2.470954 1.088784 1.849640 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4916621 2.2205827 1.7868692 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4618907652 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758405. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610510292 A.U. after 11 cycles Convg = 0.3193D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.94D+01 4.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.42D+00 6.73D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.94D-02 3.57D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.31D-05 9.04D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.39D-08 2.01D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-11 5.43D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.63D-15 1.25D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 61.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136044 -0.000386753 -0.000096205 2 1 -0.000042866 -0.000071868 -0.000262037 3 6 0.000022166 -0.000038436 0.000045929 4 1 -0.000010329 -0.000025674 0.000007678 5 1 0.000011394 0.000003317 0.000032993 6 6 0.000170539 0.000420917 -0.000085480 7 1 0.000024408 0.000012334 -0.000026575 8 1 0.000069662 0.000086160 0.000273327 9 6 -0.000136050 -0.000386755 0.000096207 10 1 0.000042865 -0.000071869 0.000262039 11 6 -0.000022166 -0.000038435 -0.000045931 12 1 0.000010329 -0.000025675 -0.000007678 13 1 -0.000011394 0.000003317 -0.000032994 14 6 -0.000170534 0.000420925 0.000085481 15 1 -0.000024408 0.000012334 0.000026575 16 1 -0.000069662 0.000086162 -0.000273330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420925 RMS 0.000152909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32361 NET REACTION COORDINATE UP TO THIS POINT = 13.58890 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.546421 -0.069188 0.264072 2 1 0 1.661791 -0.108651 1.349567 3 6 0 0.730221 1.080390 -0.260044 4 1 0 1.198284 2.028871 0.042107 5 1 0 0.729266 1.066140 -1.358058 6 6 0 2.108714 -1.021791 -0.480267 7 1 0 2.683857 -1.830777 -0.037579 8 1 0 2.015677 -1.029832 -1.565058 9 6 0 -1.546421 -0.069171 -0.264072 10 1 0 -1.661793 -0.108633 -1.349567 11 6 0 -0.730209 1.080398 0.260044 12 1 0 -1.198261 2.028884 -0.042108 13 1 0 -0.729254 1.066149 1.358058 14 6 0 -2.108725 -1.021768 0.480268 15 1 0 -2.683877 -1.830747 0.037581 16 1 0 -2.015688 -1.029808 1.565059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092322 0.000000 3 C 1.504131 2.207372 0.000000 4 H 2.138298 2.548194 1.099998 0.000000 5 H 2.141966 3.095315 1.098107 1.762751 0.000000 6 C 1.333292 2.093289 2.523472 3.226190 2.651953 7 H 2.118478 2.436085 3.512987 4.136442 3.735802 8 H 2.118668 3.077149 2.794368 3.550602 2.467954 9 C 3.137612 3.591381 2.550413 3.468275 2.768481 10 H 3.591381 4.281534 2.884886 3.832195 2.664081 11 C 2.550413 2.884885 1.550273 2.160134 2.179111 12 H 3.468275 3.832195 2.160134 2.398024 2.524671 13 H 2.768482 2.664081 2.179111 2.524671 3.082948 14 C 3.783417 3.975709 3.609258 4.520475 3.974040 15 H 4.588006 4.855075 4.496594 5.474289 4.689275 16 H 3.912029 3.797212 3.914582 4.690897 4.524642 6 7 8 9 10 6 C 0.000000 7 H 1.086839 0.000000 8 H 1.088803 1.849640 0.000000 9 C 3.783417 4.588007 3.912030 0.000000 10 H 3.975709 4.855076 3.797213 1.092322 0.000000 11 C 3.609258 4.496594 3.914582 1.504131 2.207372 12 H 4.520475 5.474289 4.690897 2.138298 2.548194 13 H 3.974040 4.689276 4.524642 2.141966 3.095315 14 C 4.325439 4.887894 4.603707 1.333292 2.093289 15 H 4.887894 5.368260 5.029485 2.118478 2.436085 16 H 4.603706 5.029485 5.103874 2.118668 3.077149 11 12 13 14 15 11 C 0.000000 12 H 1.099998 0.000000 13 H 1.098107 1.762751 0.000000 14 C 2.523472 3.226190 2.651953 0.000000 15 H 3.512987 4.136443 3.735802 1.086839 0.000000 16 H 2.794368 3.550602 2.467954 1.088803 1.849640 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5485534 2.1942708 1.7756465 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3009318563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758405. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610576705 A.U. after 11 cycles Convg = 0.3132D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.83D+01 4.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.24D+00 6.73D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.81D-02 3.50D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.18D-05 8.83D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.32D-08 1.98D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-11 5.13D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.09D-15 1.19D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 61.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145904 -0.000365883 -0.000101350 2 1 -0.000031789 -0.000061601 -0.000264321 3 6 0.000019275 -0.000032652 0.000035561 4 1 -0.000010136 -0.000024666 0.000004779 5 1 0.000009531 0.000002426 0.000032486 6 6 0.000116398 0.000394527 -0.000060357 7 1 0.000020297 0.000011766 -0.000024163 8 1 0.000053789 0.000076079 0.000279024 9 6 -0.000145910 -0.000365887 0.000101352 10 1 0.000031789 -0.000061602 0.000264326 11 6 -0.000019275 -0.000032651 -0.000035562 12 1 0.000010136 -0.000024667 -0.000004779 13 1 -0.000009531 0.000002427 -0.000032486 14 6 -0.000116393 0.000394536 0.000060357 15 1 -0.000020297 0.000011767 0.000024163 16 1 -0.000053789 0.000076081 -0.000279029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394536 RMS 0.000145088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32361 NET REACTION COORDINATE UP TO THIS POINT = 13.91251 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.544615 -0.077438 0.262386 2 1 0 1.639138 -0.136364 1.348993 3 6 0 0.731089 1.076363 -0.256783 4 1 0 1.199127 2.022322 0.053584 5 1 0 0.735409 1.069649 -1.354899 6 6 0 2.130686 -1.010300 -0.488629 7 1 0 2.704672 -1.822364 -0.050115 8 1 0 2.059324 -0.998148 -1.575030 9 6 0 -1.544615 -0.077421 -0.262386 10 1 0 -1.639139 -0.136347 -1.348993 11 6 0 -0.731077 1.076371 0.256782 12 1 0 -1.199104 2.022335 -0.053585 13 1 0 -0.735398 1.069659 1.354898 14 6 0 -2.130697 -1.010275 0.488630 15 1 0 -2.704692 -1.822334 0.050117 16 1 0 -2.059335 -0.998124 1.575030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092301 0.000000 3 C 1.504200 2.207663 0.000000 4 H 2.138212 2.555704 1.100102 0.000000 5 H 2.141549 3.095517 1.098145 1.762510 0.000000 6 C 1.333317 2.093380 2.523249 3.218476 2.650171 7 H 2.118527 2.436281 3.512885 4.130258 3.734193 8 H 2.118662 3.077197 2.793847 3.537733 2.465156 9 C 3.133485 3.568796 2.551486 3.469420 2.776305 10 H 3.568796 4.245731 2.877772 3.831818 2.663258 11 C 2.551486 2.877772 1.549735 2.159120 2.179023 12 H 3.469420 3.831818 2.159120 2.400625 2.518605 13 H 2.776305 2.663258 2.179024 2.518605 3.083224 14 C 3.798590 3.964291 3.619326 4.524780 3.992399 15 H 4.598514 4.837193 4.505688 5.479160 4.708708 16 H 3.944509 3.804264 3.930077 4.696325 4.546512 6 7 8 9 10 6 C 0.000000 7 H 1.086832 0.000000 8 H 1.088810 1.849641 0.000000 9 C 3.798590 4.598514 3.944509 0.000000 10 H 3.964291 4.837193 3.804264 1.092301 0.000000 11 C 3.619326 4.505688 3.930077 1.504200 2.207663 12 H 4.524780 5.479160 4.696325 2.138212 2.555704 13 H 3.992399 4.708708 4.546512 2.141549 3.095517 14 C 4.372004 4.932598 4.670665 1.333317 2.093380 15 H 4.932598 5.410292 5.100611 2.118527 2.436281 16 H 4.670665 5.100611 5.185194 2.118662 3.077197 11 12 13 14 15 11 C 0.000000 12 H 1.100102 0.000000 13 H 1.098145 1.762510 0.000000 14 C 2.523249 3.218476 2.650171 0.000000 15 H 3.512885 4.130258 3.734193 1.086832 0.000000 16 H 2.793847 3.537734 2.465156 1.088810 1.849641 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6090078 2.1682135 1.7642559 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1412877543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=19758405. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610631618 A.U. after 11 cycles Convg = 0.3035D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.72D+01 4.32D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.05D+00 6.73D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.69D-02 3.42D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.05D-05 8.61D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.26D-08 1.94D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-11 4.87D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.64D-15 1.14D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 61.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157353 -0.000341332 -0.000106298 2 1 -0.000019965 -0.000049802 -0.000260502 3 6 0.000016152 -0.000026437 0.000024202 4 1 -0.000009657 -0.000022793 0.000001853 5 1 0.000007221 0.000001656 0.000030906 6 6 0.000057855 0.000364293 -0.000030750 7 1 0.000015999 0.000010869 -0.000020625 8 1 0.000036387 0.000063544 0.000278079 9 6 -0.000157360 -0.000341336 0.000106301 10 1 0.000019964 -0.000049803 0.000260508 11 6 -0.000016152 -0.000026436 -0.000024203 12 1 0.000009657 -0.000022794 -0.000001853 13 1 -0.000007221 0.000001656 -0.000030907 14 6 -0.000057849 0.000364301 0.000030750 15 1 -0.000015998 0.000010869 0.000020625 16 1 -0.000036386 0.000063545 -0.000278085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364301 RMS 0.000136470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32360 NET REACTION COORDINATE UP TO THIS POINT = 14.23611 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001499 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -234.556983 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00063 0.32367 3 -0.00244 0.64722 4 -0.00526 0.97080 5 -0.00879 1.29435 6 -0.01274 1.61788 7 -0.01680 1.94134 8 -0.02073 2.26470 9 -0.02438 2.58799 10 -0.02770 2.91129 11 -0.03070 3.23469 12 -0.03340 3.55819 13 -0.03581 3.88174 14 -0.03798 4.20532 15 -0.03990 4.52891 16 -0.04161 4.85250 17 -0.04311 5.17609 18 -0.04442 5.49969 19 -0.04558 5.82328 20 -0.04659 6.14687 21 -0.04747 6.47046 22 -0.04824 6.79406 23 -0.04891 7.11767 24 -0.04951 7.44129 25 -0.05003 7.76490 26 -0.05049 8.08851 27 -0.05089 8.41211 28 -0.05123 8.73569 29 -0.05153 9.05924 30 -0.05178 9.38276 31 -0.05200 9.70624 32 -0.05219 10.02970 33 -0.05237 10.35317 34 -0.05252 10.67668 35 -0.05267 11.00020 36 -0.05280 11.32374 37 -0.05293 11.64730 38 -0.05305 11.97088 39 -0.05316 12.29447 40 -0.05327 12.61808 41 -0.05336 12.94168 42 -0.05345 13.26529 43 -0.05353 13.58890 44 -0.05359 13.91251 45 -0.05365 14.23611 -------------------------------------------------------------------------- Total number of points: 44 Total number of gradient calculations: 45 Total number of Hessian calculations: 45 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.544615 -0.077438 0.262386 2 1 0 1.639138 -0.136364 1.348993 3 6 0 0.731089 1.076363 -0.256783 4 1 0 1.199127 2.022322 0.053584 5 1 0 0.735409 1.069649 -1.354899 6 6 0 2.130686 -1.010300 -0.488629 7 1 0 2.704672 -1.822364 -0.050115 8 1 0 2.059324 -0.998148 -1.575030 9 6 0 -1.544615 -0.077421 -0.262386 10 1 0 -1.639139 -0.136347 -1.348993 11 6 0 -0.731077 1.076371 0.256782 12 1 0 -1.199104 2.022335 -0.053585 13 1 0 -0.735398 1.069659 1.354898 14 6 0 -2.130697 -1.010275 0.488630 15 1 0 -2.704692 -1.822334 0.050117 16 1 0 -2.059335 -0.998124 1.575030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092301 0.000000 3 C 1.504200 2.207663 0.000000 4 H 2.138212 2.555704 1.100102 0.000000 5 H 2.141549 3.095517 1.098145 1.762510 0.000000 6 C 1.333317 2.093380 2.523249 3.218476 2.650171 7 H 2.118527 2.436281 3.512885 4.130258 3.734193 8 H 2.118662 3.077197 2.793847 3.537733 2.465156 9 C 3.133485 3.568796 2.551486 3.469420 2.776305 10 H 3.568796 4.245731 2.877772 3.831818 2.663258 11 C 2.551486 2.877772 1.549735 2.159120 2.179023 12 H 3.469420 3.831818 2.159120 2.400625 2.518605 13 H 2.776305 2.663258 2.179024 2.518605 3.083224 14 C 3.798590 3.964291 3.619326 4.524780 3.992399 15 H 4.598514 4.837193 4.505688 5.479160 4.708708 16 H 3.944509 3.804264 3.930077 4.696325 4.546512 6 7 8 9 10 6 C 0.000000 7 H 1.086832 0.000000 8 H 1.088810 1.849641 0.000000 9 C 3.798590 4.598514 3.944509 0.000000 10 H 3.964291 4.837193 3.804264 1.092301 0.000000 11 C 3.619326 4.505688 3.930077 1.504200 2.207663 12 H 4.524780 5.479160 4.696325 2.138212 2.555704 13 H 3.992399 4.708708 4.546512 2.141549 3.095517 14 C 4.372004 4.932598 4.670665 1.333317 2.093380 15 H 4.932598 5.410292 5.100611 2.118527 2.436281 16 H 4.670665 5.100611 5.185194 2.118662 3.077197 11 12 13 14 15 11 C 0.000000 12 H 1.100102 0.000000 13 H 1.098145 1.762510 0.000000 14 C 2.523249 3.218476 2.650171 0.000000 15 H 3.512885 4.130258 3.734193 1.086832 0.000000 16 H 2.793847 3.537734 2.465156 1.088810 1.849641 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6090078 2.1682135 1.7642559 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18782 -10.18763 -10.18429 -10.18428 -10.17328 Alpha occ. eigenvalues -- -10.17328 -0.80798 -0.76297 -0.70923 -0.62967 Alpha occ. eigenvalues -- -0.55233 -0.54869 -0.46695 -0.45437 -0.42929 Alpha occ. eigenvalues -- -0.42620 -0.39518 -0.36440 -0.35717 -0.33342 Alpha occ. eigenvalues -- -0.33005 -0.25116 -0.24788 Alpha virt. eigenvalues -- 0.02444 0.02718 0.11316 0.11343 0.12987 Alpha virt. eigenvalues -- 0.14464 0.15315 0.17634 0.17838 0.18889 Alpha virt. eigenvalues -- 0.19606 0.19868 0.23776 0.29376 0.31374 Alpha virt. eigenvalues -- 0.36727 0.38776 0.48977 0.49216 0.51598 Alpha virt. eigenvalues -- 0.53610 0.53815 0.58365 0.62470 0.63392 Alpha virt. eigenvalues -- 0.65207 0.66238 0.67421 0.68031 0.71059 Alpha virt. eigenvalues -- 0.75316 0.77456 0.80939 0.85356 0.85820 Alpha virt. eigenvalues -- 0.85889 0.87969 0.89685 0.91216 0.92593 Alpha virt. eigenvalues -- 0.93774 0.95468 0.98198 0.98691 1.11078 Alpha virt. eigenvalues -- 1.11792 1.16387 1.23146 1.34386 1.34835 Alpha virt. eigenvalues -- 1.40112 1.48865 1.49333 1.60358 1.62025 Alpha virt. eigenvalues -- 1.66932 1.71260 1.75919 1.86427 1.89109 Alpha virt. eigenvalues -- 1.89498 1.94767 1.99026 1.99150 2.01971 Alpha virt. eigenvalues -- 2.11833 2.17058 2.20272 2.21838 2.25603 Alpha virt. eigenvalues -- 2.31344 2.37556 2.43996 2.46621 2.51606 Alpha virt. eigenvalues -- 2.59790 2.61172 2.76537 2.79784 2.87465 Alpha virt. eigenvalues -- 2.89730 4.08212 4.15153 4.18752 4.36226 Alpha virt. eigenvalues -- 4.39628 4.50619 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.752924 0.366875 0.399368 -0.034950 -0.039531 0.687115 2 H 0.366875 0.614138 -0.058714 -0.001865 0.005463 -0.046756 3 C 0.399368 -0.058714 5.065031 0.360870 0.367913 -0.033435 4 H -0.034950 -0.001865 0.360870 0.604455 -0.034878 0.000948 5 H -0.039531 0.005463 0.367913 -0.034878 0.598310 -0.006632 6 C 0.687115 -0.046756 -0.033435 0.000948 -0.006632 5.002978 7 H -0.023960 -0.008378 0.005065 -0.000210 0.000049 0.364619 8 H -0.035060 0.006180 -0.012794 0.000156 0.007113 0.368569 9 C 0.001484 -0.000428 -0.047390 0.004974 -0.005667 0.001651 10 H -0.000428 0.000027 -0.001718 -0.000070 0.003980 0.000186 11 C -0.047390 -0.001718 0.338029 -0.036914 -0.037579 -0.001112 12 H 0.004974 -0.000070 -0.036914 -0.003512 -0.002334 -0.000091 13 H -0.005667 0.003980 -0.037579 -0.002334 0.005264 0.000176 14 C 0.001651 0.000186 -0.001112 -0.000091 0.000176 -0.000061 15 H -0.000029 0.000000 -0.000128 0.000003 0.000003 0.000018 16 H 0.000024 0.000021 0.000200 -0.000009 0.000019 0.000010 7 8 9 10 11 12 1 C -0.023960 -0.035060 0.001484 -0.000428 -0.047390 0.004974 2 H -0.008378 0.006180 -0.000428 0.000027 -0.001718 -0.000070 3 C 0.005065 -0.012794 -0.047390 -0.001718 0.338029 -0.036914 4 H -0.000210 0.000156 0.004974 -0.000070 -0.036914 -0.003512 5 H 0.000049 0.007113 -0.005667 0.003980 -0.037579 -0.002334 6 C 0.364619 0.368569 0.001651 0.000186 -0.001112 -0.000091 7 H 0.570115 -0.044149 -0.000029 0.000000 -0.000128 0.000003 8 H -0.044149 0.577245 0.000024 0.000021 0.000200 -0.000009 9 C -0.000029 0.000024 4.752924 0.366875 0.399368 -0.034950 10 H 0.000000 0.000021 0.366875 0.614138 -0.058714 -0.001865 11 C -0.000128 0.000200 0.399368 -0.058714 5.065031 0.360870 12 H 0.000003 -0.000009 -0.034950 -0.001865 0.360870 0.604455 13 H 0.000003 0.000019 -0.039531 0.005463 0.367913 -0.034878 14 C 0.000018 0.000010 0.687115 -0.046756 -0.033435 0.000948 15 H 0.000000 0.000000 -0.023960 -0.008378 0.005065 -0.000210 16 H 0.000000 0.000000 -0.035060 0.006180 -0.012794 0.000156 13 14 15 16 1 C -0.005667 0.001651 -0.000029 0.000024 2 H 0.003980 0.000186 0.000000 0.000021 3 C -0.037579 -0.001112 -0.000128 0.000200 4 H -0.002334 -0.000091 0.000003 -0.000009 5 H 0.005264 0.000176 0.000003 0.000019 6 C 0.000176 -0.000061 0.000018 0.000010 7 H 0.000003 0.000018 0.000000 0.000000 8 H 0.000019 0.000010 0.000000 0.000000 9 C -0.039531 0.687115 -0.023960 -0.035060 10 H 0.005463 -0.046756 -0.008378 0.006180 11 C 0.367913 -0.033435 0.005065 -0.012794 12 H -0.034878 0.000948 -0.000210 0.000156 13 H 0.598310 -0.006632 0.000049 0.007113 14 C -0.006632 5.002978 0.364619 0.368569 15 H 0.000049 0.364619 0.570115 -0.044149 16 H 0.007113 0.368569 -0.044149 0.577245 Mulliken atomic charges: 1 1 C -0.027400 2 H 0.121060 3 C -0.306693 4 H 0.143425 5 H 0.138333 6 C -0.338181 7 H 0.136982 8 H 0.132474 9 C -0.027400 10 H 0.121060 11 C -0.306693 12 H 0.143425 13 H 0.138333 14 C -0.338181 15 H 0.136982 16 H 0.132474 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.093660 3 C -0.024935 6 C -0.068725 9 C 0.093660 11 C -0.024935 14 C -0.068725 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.047406 2 H -0.011723 3 C 0.127341 4 H -0.066587 5 H -0.040113 6 C -0.091317 7 H 0.018305 8 H 0.016688 9 C 0.047406 10 H -0.011723 11 C 0.127341 12 H -0.066587 13 H -0.040113 14 C -0.091317 15 H 0.018305 16 H 0.016688 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.035683 2 H 0.000000 3 C 0.020641 4 H 0.000000 5 H 0.000000 6 C -0.056324 7 H 0.000000 8 H 0.000000 9 C 0.035683 10 H 0.000000 11 C 0.020641 12 H 0.000000 13 H 0.000000 14 C -0.056324 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 742.0591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4277 Z= 0.0000 Tot= 0.4277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5339 YY= -37.4385 ZZ= -35.8838 XY= 0.0000 XZ= 0.5847 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5819 YY= 0.5136 ZZ= 2.0683 XY= 0.0000 XZ= 0.5847 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 1.1011 ZZZ= 0.0000 XYY= 0.0001 XXY= -6.6259 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8539 YYZ= 0.0000 XYZ= 0.5799 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.8244 YYYY= -255.9888 ZZZZ= -108.4682 XXXY= 0.0016 XXXZ= 42.2188 YYYX= 0.0009 YYYZ= -0.0002 ZZZX= 32.8536 ZZZY= -0.0001 XXYY= -136.5275 XXZZ= -122.4140 YYZZ= -63.3155 XXYZ= -0.0001 YYXZ= 13.3171 ZZXY= 0.0003 N-N= 2.171412877543D+02 E-N=-9.763190567418D+02 KE= 2.322158657609D+02 Exact polarizability: 58.335 0.000 65.600 -6.125 0.000 59.989 Approx polarizability: 70.941 0.000 95.955 -10.761 0.000 91.220 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157353 -0.000341332 -0.000106298 2 1 -0.000019965 -0.000049802 -0.000260502 3 6 0.000016152 -0.000026437 0.000024202 4 1 -0.000009657 -0.000022793 0.000001853 5 1 0.000007221 0.000001656 0.000030906 6 6 0.000057855 0.000364293 -0.000030750 7 1 0.000015999 0.000010869 -0.000020625 8 1 0.000036387 0.000063544 0.000278079 9 6 -0.000157360 -0.000341336 0.000106301 10 1 0.000019964 -0.000049803 0.000260508 11 6 -0.000016152 -0.000026436 -0.000024203 12 1 0.000009657 -0.000022794 -0.000001853 13 1 -0.000007221 0.000001656 -0.000030907 14 6 -0.000057849 0.000364301 0.000030750 15 1 -0.000015998 0.000010869 0.000020625 16 1 -0.000036386 0.000063545 -0.000278085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364301 RMS 0.000136470 This type of calculation cannot be archived. My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 4 hours 42 minutes 2.3 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 7 13:52:25 2012.