Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/67267/Gau-8981.inp -scrdir=/home/scan-user-1/run/67267/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 8982. 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 30-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3038181.cx1b/rwf --------------------------------------------------------------- # irc=(maxpoints=100,calcall) rb3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/10=4,14=-1,18=10,26=3,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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=10,42=100,44=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=-5,116=1/1,2,3; 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=10,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 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 0.9504 1.21883 0.25407 C 1.43138 0.00011 -0.26031 H 1.31183 2.14543 -0.19148 H 0.81486 1.29965 1.33115 C 0.95036 -1.21859 0.2543 H 1.82447 0.00003 -1.27748 H 1.31244 -2.14522 -0.19072 H 0.81445 -1.29903 1.33133 C -0.95067 1.21862 -0.25407 C -1.43139 -0.00021 0.26031 H -1.31234 2.14513 0.19148 H -0.81516 1.29948 -1.33114 C -0.95008 -1.21881 -0.2543 H -1.82445 -0.00039 1.27748 H -1.31195 -2.14552 0.19072 H -0.81412 -1.29922 -1.33132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = 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 0.950395 1.218826 0.254071 2 6 0 1.431379 0.000114 -0.260311 3 1 0 1.311831 2.145429 -0.191482 4 1 0 0.814863 1.299650 1.331145 5 6 0 0.950356 -1.218592 0.254297 6 1 0 1.824465 0.000027 -1.277479 7 1 0 1.312443 -2.145224 -0.190717 8 1 0 0.814450 -1.299029 1.331326 9 6 0 -0.950674 1.218615 -0.254067 10 6 0 -1.431386 -0.000212 0.260305 11 1 0 -1.312337 2.145130 0.191484 12 1 0 -0.815161 1.299479 -1.331141 13 6 0 -0.950076 -1.218806 -0.254297 14 1 0 -1.824451 -0.000393 1.277481 15 1 0 -1.311947 -2.145522 0.190715 16 1 0 -0.814123 -1.299215 -1.331321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407549 0.000000 3 H 1.089838 2.149745 0.000000 4 H 1.088572 2.145138 1.811274 0.000000 5 C 2.437418 1.407639 3.412627 2.742171 0.000000 6 H 2.143622 1.090480 2.458645 3.084353 2.143697 7 H 3.412587 2.149759 4.290653 3.798790 1.089858 8 H 2.741998 2.145153 3.798766 2.598679 1.088546 9 C 1.967808 2.675623 2.445778 2.374149 3.132463 10 C 2.675626 2.909719 3.511855 2.807485 2.675291 11 H 2.445795 3.511864 2.651965 2.557077 4.054424 12 H 2.374150 2.807484 2.557059 3.121657 3.459963 13 C 3.132456 2.675281 4.054411 3.459950 1.967310 14 H 3.199005 3.600727 4.074146 2.942613 3.198510 15 H 4.054756 3.511839 5.044060 4.206318 2.445661 16 H 3.459411 2.806706 4.205293 4.061578 2.373620 6 7 8 9 10 6 H 0.000000 7 H 2.458723 0.000000 8 H 3.084403 1.811259 0.000000 9 C 3.199019 4.054766 3.459431 0.000000 10 C 3.600742 3.511851 2.806740 1.407552 0.000000 11 H 4.074168 5.044074 4.205317 1.089838 2.149744 12 H 2.942632 4.206334 4.061601 1.088573 2.145141 13 C 3.198520 2.445667 2.373644 2.437421 1.407638 14 H 4.454482 4.073820 2.941624 2.143620 1.090480 15 H 4.073826 2.651964 2.557168 3.412589 2.149759 16 H 2.941611 2.557145 3.121208 2.742005 2.145156 11 12 13 14 15 11 H 0.000000 12 H 1.811269 0.000000 13 C 3.412626 2.742181 0.000000 14 H 2.458642 3.084354 2.143690 0.000000 15 H 4.290652 3.798799 1.089857 2.458719 0.000000 16 H 3.798771 2.598694 1.088545 3.084404 1.811259 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): 4.5146597 4.0703646 2.4589933 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 230.6186694349 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556982615 A.U. after 12 cycles Convg = 0.8346D-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 8.74D-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= 1.83D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 7.14D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.01D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.04D-08. Inverted reduced A of dimension 263 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 -10.18655 -10.18654 -10.18653 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80652 -0.74813 -0.69939 -0.62958 Alpha occ. eigenvalues -- -0.55614 -0.54152 -0.46977 -0.44893 -0.43216 Alpha occ. eigenvalues -- -0.40016 -0.37182 -0.36425 -0.35739 -0.34740 Alpha occ. eigenvalues -- -0.33443 -0.26420 -0.19341 Alpha virt. eigenvalues -- -0.01126 0.06355 0.10949 0.11183 0.13044 Alpha virt. eigenvalues -- 0.14648 0.15205 0.15425 0.18922 0.19154 Alpha virt. eigenvalues -- 0.19792 0.19923 0.22324 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35226 0.35273 0.50251 0.51124 0.51637 Alpha virt. eigenvalues -- 0.52407 0.57510 0.57631 0.60942 0.62542 Alpha virt. eigenvalues -- 0.63438 0.64916 0.66898 0.74323 0.74737 Alpha virt. eigenvalues -- 0.79548 0.80637 0.81037 0.83896 0.85958 Alpha virt. eigenvalues -- 0.86126 0.87836 0.90599 0.93789 0.94177 Alpha virt. eigenvalues -- 0.94256 0.96059 0.97651 1.04805 1.16494 Alpha virt. eigenvalues -- 1.17976 1.22251 1.24491 1.37501 1.39587 Alpha virt. eigenvalues -- 1.40556 1.52938 1.56341 1.58488 1.71485 Alpha virt. eigenvalues -- 1.73394 1.74586 1.80049 1.80967 1.89225 Alpha virt. eigenvalues -- 1.95331 2.01569 2.04032 2.08512 2.08573 Alpha virt. eigenvalues -- 2.09161 2.24243 2.24539 2.26415 2.27444 Alpha virt. eigenvalues -- 2.28717 2.29576 2.30975 2.47273 2.51667 Alpha virt. eigenvalues -- 2.58643 2.59381 2.76185 2.79148 2.81300 Alpha virt. eigenvalues -- 2.84702 4.14461 4.25301 4.26639 4.42189 Alpha virt. eigenvalues -- 4.42274 4.50730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091981 0.552906 0.359566 0.375415 -0.047569 -0.053265 2 C 0.552906 4.831844 -0.028098 -0.033112 0.552723 0.377858 3 H 0.359566 -0.028098 0.577343 -0.041731 0.005476 -0.007268 4 H 0.375415 -0.033112 -0.041731 0.575624 -0.008065 0.005621 5 C -0.047569 0.552723 0.005476 -0.008065 5.092018 -0.053266 6 H -0.053265 0.377858 -0.007268 0.005621 -0.053266 0.616875 7 H 0.005475 -0.028093 -0.000204 -0.000122 0.359565 -0.007262 8 H -0.008060 -0.033116 -0.000122 0.004818 0.375409 0.005621 9 C 0.148684 -0.040055 -0.009361 -0.023390 -0.021630 -0.001115 10 C -0.040055 -0.055252 0.002171 -0.007666 -0.040074 -0.000544 11 H -0.009360 0.002171 -0.000788 -0.002085 0.000564 -0.000048 12 H -0.023390 -0.007665 -0.002085 0.002406 -0.000152 0.001516 13 C -0.021630 -0.040074 0.000564 -0.000152 0.148915 -0.001122 14 H -0.001115 -0.000544 -0.000048 0.001516 -0.001122 0.000026 15 H 0.000564 0.002172 -0.000002 -0.000044 -0.009379 -0.000048 16 H -0.000151 -0.007673 -0.000044 0.000066 -0.023435 0.001521 7 8 9 10 11 12 1 C 0.005475 -0.008060 0.148684 -0.040055 -0.009360 -0.023390 2 C -0.028093 -0.033116 -0.040055 -0.055252 0.002171 -0.007665 3 H -0.000204 -0.000122 -0.009361 0.002171 -0.000788 -0.002085 4 H -0.000122 0.004818 -0.023390 -0.007666 -0.002085 0.002406 5 C 0.359565 0.375409 -0.021630 -0.040074 0.000564 -0.000152 6 H -0.007262 0.005621 -0.001115 -0.000544 -0.000048 0.001516 7 H 0.577334 -0.041715 0.000564 0.002172 -0.000002 -0.000044 8 H -0.041715 0.575651 -0.000151 -0.007673 -0.000044 0.000066 9 C 0.000564 -0.000151 5.091985 0.552905 0.359566 0.375414 10 C 0.002172 -0.007673 0.552905 4.831845 -0.028097 -0.033112 11 H -0.000002 -0.000044 0.359566 -0.028097 0.577343 -0.041732 12 H -0.000044 0.000066 0.375414 -0.033112 -0.041732 0.575625 13 C -0.009379 -0.023434 -0.047569 0.552724 0.005476 -0.008065 14 H -0.000048 0.001521 -0.053266 0.377858 -0.007268 0.005621 15 H -0.000789 -0.002084 0.005475 -0.028093 -0.000204 -0.000122 16 H -0.002084 0.002412 -0.008060 -0.033116 -0.000122 0.004818 13 14 15 16 1 C -0.021630 -0.001115 0.000564 -0.000151 2 C -0.040074 -0.000544 0.002172 -0.007673 3 H 0.000564 -0.000048 -0.000002 -0.000044 4 H -0.000152 0.001516 -0.000044 0.000066 5 C 0.148915 -0.001122 -0.009379 -0.023435 6 H -0.001122 0.000026 -0.000048 0.001521 7 H -0.009379 -0.000048 -0.000789 -0.002084 8 H -0.023434 0.001521 -0.002084 0.002412 9 C -0.047569 -0.053266 0.005475 -0.008060 10 C 0.552724 0.377858 -0.028093 -0.033116 11 H 0.005476 -0.007268 -0.000204 -0.000122 12 H -0.008065 0.005621 -0.000122 0.004818 13 C 5.092015 -0.053266 0.359565 0.375409 14 H -0.053266 0.616877 -0.007262 0.005621 15 H 0.359565 -0.007262 0.577334 -0.041715 16 H 0.375409 0.005621 -0.041715 0.575651 Mulliken atomic charges: 1 1 C -0.329994 2 C -0.045992 3 H 0.144631 4 H 0.150901 5 C -0.329978 6 H 0.114900 7 H 0.144631 8 H 0.150901 9 C -0.329994 10 C -0.045994 11 H 0.144631 12 H 0.150901 13 C -0.329976 14 H 0.114899 15 H 0.144632 16 H 0.150901 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034461 2 C 0.068908 5 C -0.034446 9 C -0.034463 10 C 0.068905 13 C -0.034443 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126265 2 C -0.199638 3 H -0.001702 4 H -0.029343 5 C 0.126279 6 H 0.009230 7 H -0.001726 8 H -0.029366 9 C 0.126273 10 C -0.199646 11 H -0.001703 12 H -0.029345 13 C 0.126280 14 H 0.009231 15 H -0.001724 16 H -0.029365 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095220 2 C -0.190407 3 H 0.000000 4 H 0.000000 5 C 0.095187 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.095225 10 C -0.190415 11 H 0.000000 12 H 0.000000 13 C 0.095191 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.1118 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= -42.3857 YY= -35.5153 ZZ= -36.3868 XY= -0.0008 XZ= -1.6697 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2898 YY= 2.5806 ZZ= 1.7091 XY= -0.0008 XZ= -1.6697 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0010 ZZZ= 0.0001 XYY= 0.0000 XXY= -0.0028 XXZ= 0.0000 XZZ= 0.0001 YZZ= 0.0022 YYZ= 0.0000 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0216 YYYY= -319.8213 ZZZZ= -91.2906 XXXY= -0.0056 XXXZ= -10.2236 YYYX= -0.0013 YYYZ= -0.0012 ZZZX= -1.4073 ZZZY= -0.0002 XXYY= -111.3955 XXZZ= -73.1119 YYZZ= -70.6379 XXYZ= -0.0005 YYXZ= -3.3125 ZZXY= -0.0002 N-N= 2.306186694349D+02 E-N=-1.003372627205D+03 KE= 2.321952155170D+02 Exact polarizability: 72.881 0.000 75.897 -6.019 -0.001 53.222 Approx polarizability: 136.634 0.002 119.566 -14.526 -0.002 78.961 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053448 -0.000108858 -0.000002346 2 6 0.000055477 0.000010238 0.000036242 3 1 -0.000003830 0.000016993 -0.000021545 4 1 -0.000063953 0.000037883 -0.000003959 5 6 0.000007405 0.000103351 -0.000014636 6 1 -0.000052407 -0.000003100 -0.000045280 7 1 -0.000024968 -0.000012220 -0.000020400 8 1 -0.000030328 -0.000043495 0.000020847 9 6 -0.000054782 -0.000111040 0.000001445 10 6 -0.000052480 0.000011746 -0.000035115 11 1 0.000004920 0.000017473 0.000022446 12 1 0.000063879 0.000037505 0.000004141 13 6 -0.000006061 0.000102613 0.000014266 14 1 0.000050828 -0.000002996 0.000044999 15 1 0.000024369 -0.000012705 0.000020509 16 1 0.000028484 -0.000043389 -0.000021615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111040 RMS 0.000043596 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 0.3236 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.926452 1.220740 0.249728 2 6 0 1.431382 -0.003632 -0.260307 3 1 0 1.304347 2.143920 -0.191176 4 1 0 0.820757 1.301418 1.331560 5 6 0 0.974296 -1.216672 0.258641 6 1 0 1.824485 -0.001362 -1.277469 7 1 0 1.319926 -2.146731 -0.191038 8 1 0 0.808562 -1.297277 1.330900 9 6 0 -0.926731 1.220534 -0.249723 10 6 0 -1.431388 -0.003958 0.260302 11 1 0 -1.304851 2.143623 0.191178 12 1 0 -0.821053 1.301244 -1.331556 13 6 0 -0.974016 -1.216891 -0.258641 14 1 0 -1.824470 -0.001782 1.277471 15 1 0 -1.319427 -2.147031 0.191036 16 1 0 -0.808234 -1.297462 -1.330894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419217 0.000000 3 H 1.090625 2.152417 0.000000 4 H 1.089973 2.147105 1.806210 0.000000 5 C 2.437898 1.396316 3.406589 2.741442 0.000000 6 H 2.152284 1.090483 2.460247 3.084111 2.135282 7 H 3.418912 2.147113 4.290680 3.802263 1.089349 8 H 2.742853 2.143214 3.795308 2.598724 1.087982 9 C 1.919307 2.656952 2.415322 2.358116 3.132461 10 C 2.656954 2.909723 3.507344 2.814916 2.694066 11 H 2.415337 3.507352 2.637065 2.554993 4.060868 12 H 2.358117 2.814914 2.554975 3.128534 3.477342 13 C 3.132453 2.694057 4.060855 3.477330 2.015813 14 H 3.180941 3.600741 4.068226 2.949318 3.216685 15 H 4.048370 3.516365 5.044060 4.215801 2.476147 16 H 3.442215 2.799292 4.195839 4.061582 2.389679 6 7 8 9 10 6 H 0.000000 7 H 2.457137 0.000000 8 H 3.084653 1.816414 0.000000 9 C 3.180956 4.048380 3.442236 0.000000 10 C 3.600757 3.516377 2.799327 1.419220 0.000000 11 H 4.068246 5.044074 4.195864 1.090625 2.152416 12 H 2.949336 4.215816 4.061605 1.089974 2.147108 13 C 3.216695 2.476154 2.389704 2.437900 1.396315 14 H 4.454502 4.079773 2.934964 2.152282 1.090482 15 H 4.079777 2.666864 2.559240 3.418914 2.147112 16 H 2.934951 2.559218 3.114351 2.742859 2.143216 11 12 13 14 15 11 H 0.000000 12 H 1.806206 0.000000 13 C 3.406588 2.741450 0.000000 14 H 2.460244 3.084112 2.135275 0.000000 15 H 4.290678 3.802271 1.089347 2.457132 0.000000 16 H 3.795312 2.598738 1.087981 3.084654 1.816414 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): 4.5146093 4.0694293 2.4586532 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 230.6194814187 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557603913 A.U. after 12 cycles Convg = 0.3235D-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 8.55D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-01 7.10D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.79D-04 2.57D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 6.92D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.23D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.54D-14 1.97D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 67.20 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 -0.006302474 0.000514764 -0.000961069 2 6 -0.000012597 -0.000928576 -0.000113988 3 1 -0.000166394 -0.000071530 0.000017044 4 1 0.000007939 0.000059270 -0.000257069 5 6 0.006534367 0.000439041 0.001413481 6 1 -0.000013702 -0.000033544 -0.000041564 7 1 0.000172850 0.000007691 0.000011161 8 1 -0.000190593 0.000013757 -0.000246855 9 6 0.006300848 0.000513857 0.000960152 10 6 0.000015789 -0.000926977 0.000115161 11 1 0.000167527 -0.000071013 -0.000016152 12 1 -0.000007982 0.000058852 0.000257246 13 6 -0.006532996 0.000436778 -0.001413873 14 1 0.000012130 -0.000033446 0.000041282 15 1 -0.000173428 0.000007170 -0.000011052 16 1 0.000188716 0.000013907 0.000246094 ------------------------------------------------------------------- Cartesian Forces: Max 0.006534367 RMS 0.001902680 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 = 0.32353 NET REACTION COORDINATE UP TO THIS POINT = 0.32353 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.903078 1.222685 0.245456 2 6 0 1.431182 -0.007211 -0.260603 3 1 0 1.297397 2.142245 -0.190623 4 1 0 0.823843 1.303293 1.330529 5 6 0 0.998777 -1.214961 0.263124 6 1 0 1.825097 -0.002615 -1.277489 7 1 0 1.328706 -2.147979 -0.191039 8 1 0 0.801125 -1.295886 1.329161 9 6 0 -0.903357 1.222482 -0.245452 10 6 0 -1.431182 -0.007536 0.260601 11 1 0 -1.297885 2.141950 0.190631 12 1 0 -0.824139 1.303113 -1.330524 13 6 0 -0.998499 -1.215186 -0.263126 14 1 0 -1.825101 -0.003033 1.277486 15 1 0 -1.328216 -2.148280 0.191035 16 1 0 -0.800824 -1.296065 -1.329162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430955 0.000000 3 H 1.091441 2.154752 0.000000 4 H 1.090944 2.148949 1.800555 0.000000 5 C 2.439588 1.385613 3.400867 2.740722 0.000000 6 H 2.161213 1.090526 2.461741 3.083774 2.127458 7 H 3.425356 2.144348 4.290339 3.805435 1.088871 8 H 2.743722 2.141263 3.791672 2.599278 1.087222 9 C 1.871950 2.638644 2.385852 2.339543 3.133351 10 C 2.638644 2.909430 3.502900 2.819247 2.713408 11 H 2.385852 3.502900 2.623136 2.550380 4.068017 12 H 2.339543 2.819247 2.550379 3.130024 3.493342 13 C 3.133348 2.713404 4.068015 3.493337 2.065442 14 H 3.163926 3.601266 4.062950 2.954015 3.236045 15 H 4.042900 3.521708 5.044613 4.224116 2.508222 16 H 3.424442 2.790128 4.185783 4.058344 2.404270 6 7 8 9 10 6 H 0.000000 7 H 2.455477 0.000000 8 H 3.084752 1.820828 0.000000 9 C 3.163925 4.042904 3.424447 0.000000 10 C 3.601263 3.521712 2.790136 1.430956 0.000000 11 H 4.062949 5.044616 4.185786 1.091441 2.154752 12 H 2.954013 4.224123 4.058350 1.090944 2.148949 13 C 3.236041 2.508223 2.404274 2.439588 1.385613 14 H 4.455541 4.087035 2.927661 2.161213 1.090526 15 H 4.087031 2.684253 2.560468 3.425356 2.144348 16 H 2.927652 2.560465 3.103695 2.743724 2.141262 11 12 13 14 15 11 H 0.000000 12 H 1.800555 0.000000 13 C 3.400867 2.740725 0.000000 14 H 2.461740 3.083774 2.127457 0.000000 15 H 4.290338 3.805437 1.088871 2.455475 0.000000 16 H 3.791674 2.599284 1.087221 3.084751 1.820827 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): 4.5142764 4.0657052 2.4570497 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 230.6245810144 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559412904 A.U. after 12 cycles Convg = 0.5276D-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. 19 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= 1.63D-14 2.03D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 66.77 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 -0.011786867 0.001028860 -0.002051974 2 6 -0.000177510 -0.001589375 -0.000286049 3 1 -0.000316462 -0.000122936 0.000056342 4 1 0.000099099 0.000044610 -0.000231764 5 6 0.012490935 0.000600220 0.002618100 6 1 0.000094629 -0.000045770 0.000018972 7 1 0.000452016 -0.000010293 0.000057720 8 1 -0.000282954 0.000094874 -0.000345712 9 6 0.011786864 0.001031105 0.002051923 10 6 0.000178125 -0.001589335 0.000286318 11 1 0.000316465 -0.000122749 -0.000056328 12 1 -0.000099091 0.000044531 0.000231770 13 6 -0.012491478 0.000597533 -0.002617816 14 1 -0.000094572 -0.000045765 -0.000018968 15 1 -0.000452109 -0.000010433 -0.000057783 16 1 0.000282911 0.000094924 0.000345249 ------------------------------------------------------------------- Cartesian Forces: Max 0.012491478 RMS 0.003598005 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 = 0.32347 NET REACTION COORDINATE UP TO THIS POINT = 0.64699 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880120 1.224605 0.241195 2 6 0 1.430769 -0.010431 -0.261142 3 1 0 1.290440 2.140597 -0.189660 4 1 0 0.825890 1.304417 1.328905 5 6 0 1.023588 -1.213606 0.267804 6 1 0 1.827784 -0.003486 -1.276815 7 1 0 1.340239 -2.149069 -0.189817 8 1 0 0.793694 -1.294041 1.326666 9 6 0 -0.880399 1.224406 -0.241191 10 6 0 -1.430768 -0.010756 0.261141 11 1 0 -1.290927 2.140304 0.189667 12 1 0 -0.826186 1.304235 -1.328901 13 6 0 -1.023310 -1.213837 -0.267807 14 1 0 -1.827787 -0.003904 1.276812 15 1 0 -1.339750 -2.149373 0.189813 16 1 0 -0.793395 -1.294219 -1.326668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442522 0.000000 3 H 1.092264 2.156785 0.000000 4 H 1.091982 2.150106 1.794727 0.000000 5 C 2.442573 1.375940 3.395756 2.739609 0.000000 6 H 2.170398 1.090532 2.463277 3.082885 2.120606 7 H 3.432077 2.141741 4.289955 3.807576 1.088475 8 H 2.743956 2.138845 3.787181 2.598658 1.086513 9 C 1.825411 2.620443 2.356821 2.320135 3.134987 10 C 2.620442 2.908809 3.498073 2.821755 2.733267 11 H 2.356821 3.498073 2.609089 2.545090 4.075756 12 H 2.320135 2.821755 2.545089 3.129424 3.508654 13 C 3.134984 2.733264 4.075754 3.508651 2.115814 14 H 3.148730 3.603267 4.058666 2.959124 3.257577 15 H 4.039083 3.529052 5.046359 4.232752 2.543051 16 H 3.406365 2.780353 4.175298 4.053031 2.418733 6 7 8 9 10 6 H 0.000000 7 H 2.454138 0.000000 8 H 3.084313 1.824693 0.000000 9 C 3.148729 4.039085 3.406368 0.000000 10 C 3.603265 3.529054 2.780359 1.442522 0.000000 11 H 4.058665 5.046361 4.175301 1.092264 2.156785 12 H 2.959122 4.232756 4.053035 1.091982 2.150106 13 C 3.257573 2.543051 2.418735 2.442573 1.375940 14 H 4.459171 4.097453 2.922174 2.170397 1.090532 15 H 4.097450 2.706744 2.564296 3.432077 2.141741 16 H 2.922167 2.564293 3.091769 2.743957 2.138845 11 12 13 14 15 11 H 0.000000 12 H 1.794727 0.000000 13 C 3.395756 2.739611 0.000000 14 H 2.463276 3.082884 2.120606 0.000000 15 H 4.289954 3.807578 1.088475 2.454136 0.000000 16 H 3.787183 2.598662 1.086512 3.084313 1.824693 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): 4.5136242 4.0588199 2.4540837 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 230.6216047390 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.562220195 A.U. after 12 cycles Convg = 0.6522D-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= 9.96D-08 5.58D-05. 19 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= 1.85D-14 1.98D-08. Inverted reduced A of dimension 262 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 -0.015721739 0.001285916 -0.002872656 2 6 -0.000362870 -0.001912830 -0.000513135 3 1 -0.000451534 -0.000147863 0.000073785 4 1 0.000034821 0.000043111 -0.000267022 5 6 0.017460433 0.000684248 0.003663634 6 1 0.000191283 -0.000034791 0.000049019 7 1 0.000781110 -0.000034090 0.000117752 8 1 -0.000372207 0.000116707 -0.000416473 9 6 0.015721383 0.001289200 0.002872548 10 6 0.000363398 -0.001912727 0.000513349 11 1 0.000451588 -0.000147763 -0.000073823 12 1 -0.000034796 0.000043032 0.000267009 13 6 -0.017460594 0.000680151 -0.003663664 14 1 -0.000191245 -0.000034820 -0.000048987 15 1 -0.000781128 -0.000034284 -0.000117770 16 1 0.000372096 0.000116802 0.000416432 ------------------------------------------------------------------- Cartesian Forces: Max 0.017460594 RMS 0.004920979 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 = 0.32348 NET REACTION COORDINATE UP TO THIS POINT = 0.97048 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857923 1.226340 0.236982 2 6 0 1.430176 -0.013172 -0.261895 3 1 0 1.283010 2.138989 -0.188660 4 1 0 0.826063 1.305105 1.326640 5 6 0 1.048962 -1.212564 0.272756 6 1 0 1.831557 -0.003799 -1.275831 7 1 0 1.354882 -2.149907 -0.187624 8 1 0 0.786709 -1.292389 1.323517 9 6 0 -0.858202 1.226147 -0.236979 10 6 0 -1.430174 -0.013497 0.261894 11 1 0 -1.283497 2.138698 0.188667 12 1 0 -0.826359 1.304922 -1.326636 13 6 0 -1.048685 -1.212802 -0.272759 14 1 0 -1.831560 -0.004218 1.275829 15 1 0 -1.354392 -2.150214 0.187619 16 1 0 -0.786411 -1.292565 -1.323519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453528 0.000000 3 H 1.093068 2.158430 0.000000 4 H 1.092965 2.150872 1.788938 0.000000 5 C 2.446637 1.367376 3.391253 2.738433 0.000000 6 H 2.179406 1.090533 2.464627 3.081738 2.114638 7 H 3.438939 2.139350 4.289498 3.809167 1.088186 8 H 2.744016 2.136346 3.782506 2.597794 1.085931 9 C 1.780372 2.602539 2.328177 2.299541 3.137581 10 C 2.602538 2.907912 3.492501 2.821879 2.753905 11 H 2.328177 3.492502 2.594096 2.537736 4.083919 12 H 2.299540 2.821878 2.537735 3.125760 3.523156 13 C 3.137579 2.753902 4.083917 3.523153 2.167420 14 H 3.134772 3.606050 4.054456 2.963084 3.280802 15 H 4.037065 3.538761 5.049232 4.241578 2.581191 16 H 3.388788 2.770767 4.164850 4.046147 2.433740 6 7 8 9 10 6 H 0.000000 7 H 2.452997 0.000000 8 H 3.083632 1.828033 0.000000 9 C 3.134771 4.037068 3.388790 0.000000 10 C 3.606048 3.538764 2.770772 1.453527 0.000000 11 H 4.054455 5.049234 4.164852 1.093068 2.158430 12 H 2.963082 4.241581 4.046149 1.092965 2.150872 13 C 3.280798 2.581191 2.433741 2.446637 1.367376 14 H 4.464236 4.110850 2.918388 2.179406 1.090533 15 H 4.110847 2.735137 2.571078 3.438939 2.139350 16 H 2.918382 2.571076 3.079205 2.744017 2.136347 11 12 13 14 15 11 H 0.000000 12 H 1.788938 0.000000 13 C 3.391253 2.738434 0.000000 14 H 2.464627 3.081737 2.114637 0.000000 15 H 4.289498 3.809168 1.088186 2.452996 0.000000 16 H 3.782507 2.597796 1.085931 3.083631 1.828033 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): 4.5128155 4.0480509 2.4496271 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 230.6063807463 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.565752063 A.U. after 12 cycles Convg = 0.5718D-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= 9.40D+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 8.48D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.48D-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. 18 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= 2.18D-14 2.09D-08. Inverted reduced A of dimension 261 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 -0.017711204 0.001314290 -0.003348887 2 6 -0.000577244 -0.001853206 -0.000773464 3 1 -0.000561355 -0.000153297 0.000082141 4 1 -0.000084668 0.000021034 -0.000292070 5 6 0.021097355 0.000589260 0.004508305 6 1 0.000297588 0.000005222 0.000082476 7 1 0.001166348 -0.000034851 0.000203994 8 1 -0.000380523 0.000112231 -0.000483962 9 6 0.017710696 0.001318095 0.003348705 10 6 0.000577699 -0.001853168 0.000773586 11 1 0.000561383 -0.000153172 -0.000082186 12 1 0.000084680 0.000020987 0.000292042 13 6 -0.021097289 0.000584240 -0.004508172 14 1 -0.000297566 0.000005167 -0.000082451 15 1 -0.001166336 -0.000035137 -0.000203989 16 1 0.000380435 0.000112307 0.000483932 ------------------------------------------------------------------- Cartesian Forces: Max 0.021097355 RMS 0.005770198 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 = 0.32347 NET REACTION COORDINATE UP TO THIS POINT = 1.29395 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836903 1.227807 0.232916 2 6 0 1.429410 -0.015358 -0.262868 3 1 0 1.275087 2.137503 -0.187650 4 1 0 0.824411 1.305255 1.323955 5 6 0 1.075110 -1.211833 0.278032 6 1 0 1.836402 -0.003359 -1.274533 7 1 0 1.373547 -2.150381 -0.184310 8 1 0 0.780825 -1.291142 1.319834 9 6 0 -0.837184 1.227617 -0.232913 10 6 0 -1.429407 -0.015683 0.262866 11 1 0 -1.275573 2.137213 0.187656 12 1 0 -0.824707 1.305072 -1.323952 13 6 0 -1.074832 -1.212077 -0.278034 14 1 0 -1.836405 -0.003779 1.274531 15 1 0 -1.373057 -2.150693 0.184306 16 1 0 -0.780529 -1.291317 -1.319836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463668 0.000000 3 H 1.093813 2.159695 0.000000 4 H 1.093857 2.151291 1.783451 0.000000 5 C 2.451657 1.360020 3.387463 2.737251 0.000000 6 H 2.187960 1.090529 2.465701 3.080380 2.109605 7 H 3.445898 2.137197 4.289015 3.810228 1.087978 8 H 2.744018 2.133829 3.777884 2.596766 1.085469 9 C 1.737689 2.585214 2.300354 2.278324 3.141473 10 C 2.585213 2.906756 3.486182 2.819660 2.775538 11 H 2.300353 3.486182 2.578123 2.528490 4.092675 12 H 2.278323 2.819659 2.528489 3.119455 3.537014 13 C 3.141470 2.775535 4.092673 3.537012 2.220689 14 H 3.122233 3.609608 4.050240 2.965797 3.305952 15 H 4.037394 3.551540 5.053676 4.251028 2.623692 16 H 3.372404 2.762079 4.155022 4.038273 2.450080 6 7 8 9 10 6 H 0.000000 7 H 2.452045 0.000000 8 H 3.082753 1.830863 0.000000 9 C 3.122233 4.037396 3.372406 0.000000 10 C 3.609607 3.551543 2.762083 1.463667 0.000000 11 H 4.050239 5.053678 4.155023 1.093813 2.159695 12 H 2.965794 4.251030 4.038275 1.093857 2.151290 13 C 3.305948 2.623692 2.450081 2.451657 1.360020 14 H 4.470709 4.127942 2.917062 2.187959 1.090529 15 H 4.127939 2.771230 2.582143 3.445898 2.137197 16 H 2.917057 2.582142 3.066869 2.744019 2.133830 11 12 13 14 15 11 H 0.000000 12 H 1.783451 0.000000 13 C 3.387464 2.737252 0.000000 14 H 2.465700 3.080380 2.109605 0.000000 15 H 4.289015 3.810229 1.087978 2.452044 0.000000 16 H 3.777885 2.596768 1.085469 3.082753 1.830863 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): 4.5119194 4.0321995 2.4433372 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 230.5656411881 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.569697451 A.U. after 11 cycles Convg = 0.9762D-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= 8.23D+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 8.82D-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= 7.80D-08 4.59D-05. 18 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= 2.39D-14 2.16D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 64.40 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 -0.017622662 0.001122968 -0.003404564 2 6 -0.000741953 -0.001506312 -0.001011068 3 1 -0.000626523 -0.000141298 0.000084723 4 1 -0.000216469 -0.000019049 -0.000296857 5 6 0.023297597 0.000412840 0.005086399 6 1 0.000395445 0.000071064 0.000115109 7 1 0.001581094 -0.000015067 0.000302640 8 1 -0.000292039 0.000075808 -0.000526513 9 6 0.017622151 0.001126855 0.003404341 10 6 0.000742364 -0.001506317 0.001011131 11 1 0.000626529 -0.000141159 -0.000084769 12 1 0.000216469 -0.000019050 0.000296826 13 6 -0.023297470 0.000407333 -0.005086182 14 1 -0.000395445 0.000070983 -0.000115097 15 1 -0.001581068 -0.000015451 -0.000302619 16 1 0.000291980 0.000075851 0.000526499 ------------------------------------------------------------------- Cartesian Forces: Max 0.023297597 RMS 0.006122874 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 = 0.32344 NET REACTION COORDINATE UP TO THIS POINT = 1.61739 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817646 1.228921 0.229156 2 6 0 1.428547 -0.016959 -0.264051 3 1 0 1.266884 2.136212 -0.186592 4 1 0 0.821174 1.304750 1.321131 5 6 0 1.102248 -1.211365 0.283657 6 1 0 1.842332 -0.001960 -1.272909 7 1 0 1.397223 -2.150325 -0.179730 8 1 0 0.776800 -1.290561 1.315791 9 6 0 -0.817927 1.228736 -0.229153 10 6 0 -1.428544 -0.017284 0.264050 11 1 0 -1.267370 2.135924 0.186597 12 1 0 -0.821470 1.304567 -1.321128 13 6 0 -1.101970 -1.211615 -0.283659 14 1 0 -1.842334 -0.002381 1.272907 15 1 0 -1.396732 -2.150643 0.179727 16 1 0 -0.776504 -1.290736 -1.315793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472641 0.000000 3 H 1.094458 2.160620 0.000000 4 H 1.094611 2.151423 1.778543 0.000000 5 C 2.457430 1.353906 3.384451 2.736090 0.000000 6 H 2.195734 1.090521 2.466374 3.078847 2.105536 7 H 3.452883 2.135261 4.288523 3.810769 1.087835 8 H 2.744127 2.131371 3.773607 2.595696 1.085122 9 C 1.698571 2.568973 2.274150 2.257390 3.147084 10 C 2.568972 2.905489 3.479362 2.815391 2.798414 11 H 2.274150 3.479362 2.561584 2.517943 4.102298 12 H 2.257389 2.815390 2.517942 3.111241 3.550485 13 C 3.147081 2.798411 4.102296 3.550483 2.276054 14 H 3.111433 3.614017 4.046104 2.967355 3.333289 15 H 4.040713 3.568158 5.060253 4.261649 2.671693 16 H 3.358102 2.755162 4.146625 4.030198 2.468654 6 7 8 9 10 6 H 0.000000 7 H 2.451251 0.000000 8 H 3.081756 1.833222 0.000000 9 C 3.111433 4.040715 3.358104 0.000000 10 C 3.614016 3.568160 2.755166 1.472640 0.000000 11 H 4.046103 5.060255 4.146626 1.094458 2.160620 12 H 2.967352 4.261651 4.030199 1.094611 2.151423 13 C 3.333285 2.671693 2.468653 2.457430 1.353906 14 H 4.478609 4.149524 2.919094 2.195733 1.090521 15 H 4.149521 2.816983 2.598966 3.452882 2.135261 16 H 2.919089 2.598966 3.055813 2.744128 2.131371 11 12 13 14 15 11 H 0.000000 12 H 1.778543 0.000000 13 C 3.384451 2.736091 0.000000 14 H 2.466374 3.078847 2.105536 0.000000 15 H 4.288523 3.810770 1.087835 2.451251 0.000000 16 H 3.773608 2.595698 1.085122 3.081756 1.833222 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): 4.5110967 4.0096515 2.4347462 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 230.4803949611 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573756811 A.U. after 11 cycles Convg = 0.9918D-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 6.02D+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= 1.01D+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= 7.97D-05 1.66D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.53D-08 4.27D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.48D-11 1.01D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.32D-14 2.17D-08. Inverted reduced A of dimension 261 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 -0.015671597 0.000768325 -0.003037962 2 6 -0.000749496 -0.001023966 -0.001170411 3 1 -0.000624492 -0.000115799 0.000088367 4 1 -0.000314130 -0.000069696 -0.000268328 5 6 0.024106206 0.000253458 0.005345295 6 1 0.000471763 0.000150903 0.000142417 7 1 0.001978722 0.000026423 0.000398125 8 1 -0.000115655 0.000011561 -0.000530647 9 6 0.015671221 0.000771867 0.003037738 10 6 0.000749925 -0.001023972 0.001170485 11 1 0.000624487 -0.000115660 -0.000088405 12 1 0.000314123 -0.000069656 0.000268300 13 6 -0.024106227 0.000247890 -0.005345105 14 1 -0.000471779 0.000150802 -0.000142412 15 1 -0.001978699 0.000025957 -0.000398098 16 1 0.000115628 0.000011564 0.000530642 ------------------------------------------------------------------- Cartesian Forces: Max 0.024106227 RMS 0.006032415 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= -0.0016999097 Current lowest Hessian eigenvalue = 0.0001485822 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 = 0.32337 NET REACTION COORDINATE UP TO THIS POINT = 1.94076 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800864 1.229605 0.225920 2 6 0 1.427779 -0.017992 -0.265407 3 1 0 1.258894 2.135161 -0.185360 4 1 0 0.816847 1.303466 1.318511 5 6 0 1.130512 -1.211070 0.289604 6 1 0 1.849369 0.000570 -1.270958 7 1 0 1.426806 -2.149512 -0.173782 8 1 0 0.775479 -1.290919 1.311632 9 6 0 -0.801145 1.229424 -0.225917 10 6 0 -1.427776 -0.018317 0.265406 11 1 0 -1.259380 2.134874 0.185365 12 1 0 -0.817144 1.303284 -1.318509 13 6 0 -1.130234 -1.211326 -0.289606 14 1 0 -1.849372 0.000147 1.270956 15 1 0 -1.426315 -2.149836 0.173779 16 1 0 -0.775184 -1.291094 -1.311634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480177 0.000000 3 H 1.094976 2.161249 0.000000 4 H 1.095202 2.151346 1.774471 0.000000 5 C 2.463659 1.349015 3.382208 2.734946 0.000000 6 H 2.202393 1.090511 2.466509 3.077173 2.102422 7 H 3.459768 2.133489 4.287977 3.810780 1.087745 8 H 2.744532 2.129059 3.769973 2.594725 1.084880 9 C 1.664509 2.554547 2.250725 2.238000 3.154849 10 C 2.554546 2.904472 3.472585 2.809711 2.822779 11 H 2.250725 3.472586 2.545415 2.507186 4.113125 12 H 2.237998 2.809710 2.507185 3.102225 3.563897 13 C 3.154846 2.822777 4.113122 3.563895 2.333765 14 H 3.102809 3.619456 4.042333 2.968102 3.363006 15 H 4.047675 3.589359 5.069569 4.274049 2.726181 16 H 3.346927 2.751077 4.140674 4.022930 2.490390 6 7 8 9 10 6 H 0.000000 7 H 2.450552 0.000000 8 H 3.080739 1.835174 0.000000 9 C 3.102809 4.047677 3.346929 0.000000 10 C 3.619455 3.589361 2.751079 1.480176 0.000000 11 H 4.042333 5.069571 4.140675 1.094976 2.161249 12 H 2.968100 4.274051 4.022931 1.095202 2.151345 13 C 3.363002 2.726181 2.490389 2.463659 1.349015 14 H 4.487986 4.176319 2.925465 2.202392 1.090511 15 H 4.176316 2.874212 2.623041 3.459768 2.133489 16 H 2.925462 2.623041 3.047306 2.744533 2.129059 11 12 13 14 15 11 H 0.000000 12 H 1.774472 0.000000 13 C 3.382209 2.734947 0.000000 14 H 2.466508 3.077173 2.102422 0.000000 15 H 4.287977 3.810781 1.087745 2.450552 0.000000 16 H 3.769974 2.594726 1.084880 3.080739 1.835173 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): 4.5106152 3.9785921 2.4233178 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 230.3265660547 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.577687904 A.U. after 12 cycles Convg = 0.3583D-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= 5.36D-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= 2.27D-14 2.05D-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 -0.012455955 0.000338086 -0.002347884 2 6 -0.000503296 -0.000557660 -0.001208834 3 1 -0.000547757 -0.000085463 0.000099470 4 1 -0.000346753 -0.000121772 -0.000208072 5 6 0.023699473 0.000177940 0.005259615 6 1 0.000520349 0.000227964 0.000161145 7 1 0.002302096 0.000088904 0.000475673 8 1 0.000115971 -0.000066533 -0.000491542 9 6 0.012455807 0.000340963 0.002347689 10 6 0.000503764 -0.000557643 0.001208980 11 1 0.000547754 -0.000085340 -0.000099494 12 1 0.000346748 -0.000121708 0.000208051 13 6 -0.023699760 0.000172602 -0.005259549 14 1 -0.000520369 0.000227852 -0.000161135 15 1 -0.002302094 0.000088377 -0.000475650 16 1 -0.000115978 -0.000066570 0.000491537 ------------------------------------------------------------------- Cartesian Forces: Max 0.023699760 RMS 0.005622891 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 = 0.32328 NET REACTION COORDINATE UP TO THIS POINT = 2.26404 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787226 1.229800 0.223428 2 6 0 1.427435 -0.018516 -0.266850 3 1 0 1.251811 2.134337 -0.183761 4 1 0 0.812137 1.301311 1.316440 5 6 0 1.159824 -1.210830 0.295749 6 1 0 1.857520 0.004300 -1.268701 7 1 0 1.462715 -2.147683 -0.166483 8 1 0 0.777670 -1.292406 1.307655 9 6 0 -0.787508 1.229622 -0.223425 10 6 0 -1.427431 -0.018841 0.266849 11 1 0 -1.252297 2.134052 0.183766 12 1 0 -0.812433 1.301130 -1.316437 13 6 0 -1.159547 -1.211093 -0.295750 14 1 0 -1.857523 0.003875 1.268699 15 1 0 -1.462224 -2.148016 0.166480 16 1 0 -0.777375 -1.292581 -1.307656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486113 0.000000 3 H 1.095367 2.161602 0.000000 4 H 1.095632 2.151126 1.771397 0.000000 5 C 2.469966 1.345268 3.380611 2.733779 0.000000 6 H 2.207674 1.090504 2.465976 3.075389 2.100196 7 H 3.466368 2.131823 4.287245 3.810233 1.087701 8 H 2.745389 2.126983 3.767187 2.593961 1.084735 9 C 1.636907 2.542775 2.231345 2.221528 3.165035 10 C 2.542773 2.904324 3.466635 2.803588 2.848783 11 H 2.231345 3.466637 2.530935 2.497658 4.125422 12 H 2.221527 2.803589 2.497657 3.093747 3.577553 13 C 3.165032 2.848781 4.125420 3.577551 2.393607 14 H 3.096802 3.626205 4.039364 2.968620 3.395074 15 H 4.058683 3.615616 5.082047 4.288704 2.787502 16 H 3.339850 2.750946 4.138176 4.017550 2.516015 6 7 8 9 10 6 H 0.000000 7 H 2.449854 0.000000 8 H 3.079794 1.836809 0.000000 9 C 3.096803 4.058686 3.339852 0.000000 10 C 3.626204 3.615617 2.750948 1.486113 0.000000 11 H 4.039365 5.082049 4.138177 1.095367 2.161602 12 H 2.968619 4.288706 4.017551 1.095632 2.151126 13 C 3.395071 2.787502 2.516015 2.469966 1.345268 14 H 4.498883 4.208673 2.937023 2.207674 1.090504 15 H 4.208671 2.943830 2.655461 3.466367 2.131823 16 H 2.937021 2.655462 3.042699 2.745390 2.126983 11 12 13 14 15 11 H 0.000000 12 H 1.771397 0.000000 13 C 3.380612 2.733780 0.000000 14 H 2.465975 3.075388 2.100196 0.000000 15 H 4.287245 3.810233 1.087702 2.449853 0.000000 16 H 3.767188 2.593963 1.084735 3.079794 1.836809 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): 4.5108742 3.9376349 2.4086337 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 230.0811050972 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.581341031 A.U. after 12 cycles Convg = 0.3515D-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 8.04D-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= 8.30D-05 1.72D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.24D-08 3.38D-05. 20 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= 2.33D-14 2.11D-08. Inverted reduced A of dimension 263 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 -0.008873180 -0.000077428 -0.001532009 2 6 0.000017764 -0.000206689 -0.001114785 3 1 -0.000417164 -0.000060569 0.000119178 4 1 -0.000314429 -0.000166773 -0.000132912 5 6 0.022393915 0.000198178 0.004859490 6 1 0.000542473 0.000285963 0.000170279 7 1 0.002497454 0.000167800 0.000524638 8 1 0.000353947 -0.000138740 -0.000416144 9 6 0.008873285 -0.000075338 0.001531864 10 6 -0.000017331 -0.000206692 0.001114999 11 1 0.000417175 -0.000060473 -0.000119189 12 1 0.000314437 -0.000166704 0.000132898 13 6 -0.022394422 0.000193195 -0.004859561 14 1 -0.000542484 0.000285847 -0.000170254 15 1 -0.002497489 0.000167237 -0.000524626 16 1 -0.000353949 -0.000138813 0.000416132 ------------------------------------------------------------------- Cartesian Forces: Max 0.022394422 RMS 0.005062627 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 = 0.32320 NET REACTION COORDINATE UP TO THIS POINT = 2.58724 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776995 1.229479 0.221798 2 6 0 1.427922 -0.018631 -0.268250 3 1 0 1.246238 2.133650 -0.181613 4 1 0 0.807743 1.298267 1.315134 5 6 0 1.189837 -1.210520 0.301873 6 1 0 1.866726 0.009130 -1.266187 7 1 0 1.504385 -2.144640 -0.158071 8 1 0 0.783851 -1.295026 1.304148 9 6 0 -0.777276 1.229304 -0.221796 10 6 0 -1.427917 -0.018956 0.268250 11 1 0 -1.246724 2.133366 0.181617 12 1 0 -0.808039 1.298087 -1.315132 13 6 0 -1.189561 -1.210790 -0.301875 14 1 0 -1.866729 0.008703 1.266186 15 1 0 -1.503896 -2.144982 0.158068 16 1 0 -0.783556 -1.295202 -1.304150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490514 0.000000 3 H 1.095652 2.161672 0.000000 4 H 1.095929 2.150802 1.769291 0.000000 5 C 2.475974 1.342506 3.379409 2.732528 0.000000 6 H 2.211530 1.090503 2.464729 3.073522 2.098698 7 H 3.472474 2.130235 4.286135 3.809101 1.087690 8 H 2.746754 2.125193 3.765249 2.593427 1.084676 9 C 1.616333 2.534245 2.216769 2.208890 3.177499 10 C 2.534243 2.905796 3.462252 2.798075 2.876385 11 H 2.216769 3.462254 2.519284 2.490600 4.139187 12 H 2.208890 2.798076 2.490599 3.086916 3.591563 13 C 3.177497 2.876385 4.139185 3.591561 2.454801 14 H 3.093592 3.634551 4.037583 2.969541 3.429140 15 H 4.073514 3.646734 5.097578 4.305629 2.854838 16 H 3.337342 2.755604 4.139707 4.014843 2.545734 6 7 8 9 10 6 H 0.000000 7 H 2.449068 0.000000 8 H 3.078970 1.838232 0.000000 9 C 3.093594 4.073516 3.337343 0.000000 10 C 3.634550 3.646735 2.755604 1.490514 0.000000 11 H 4.037584 5.097580 4.139708 1.095652 2.161672 12 H 2.969541 4.305632 4.014844 1.095929 2.150802 13 C 3.429138 2.854839 2.545733 2.475974 1.342506 14 H 4.511274 4.246152 2.954103 2.211529 1.090503 15 H 4.246150 3.024847 2.696240 3.472474 2.130234 16 H 2.954101 2.696241 3.043022 2.746754 2.125193 11 12 13 14 15 11 H 0.000000 12 H 1.769292 0.000000 13 C 3.379410 2.732528 0.000000 14 H 2.464729 3.073521 2.098698 0.000000 15 H 4.286135 3.809102 1.087690 2.449068 0.000000 16 H 3.765250 2.593428 1.084676 3.078970 1.838232 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): 4.5123710 3.8867624 2.3906857 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 229.7342310095 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.584663121 A.U. after 12 cycles Convg = 0.2973D-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 7.41D-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= 8.51D-05 1.76D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.42D-08 3.45D-05. 20 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= 2.40D-14 2.11D-08. Inverted reduced A of dimension 263 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 -0.005788097 -0.000420854 -0.000806807 2 6 0.000714619 0.000008950 -0.000919933 3 1 -0.000277670 -0.000046870 0.000142060 4 1 -0.000247933 -0.000199211 -0.000065439 5 6 0.020584498 0.000281843 0.004244786 6 1 0.000544453 0.000317086 0.000170976 7 1 0.002537659 0.000251308 0.000539955 8 1 0.000552800 -0.000190264 -0.000322210 9 6 0.005788405 -0.000419470 0.000806723 10 6 -0.000714352 0.000008842 0.000920144 11 1 0.000277696 -0.000046804 -0.000142060 12 1 0.000247960 -0.000199151 0.000065432 13 6 -0.020585043 0.000277255 -0.004244922 14 1 -0.000544456 0.000316969 -0.000170938 15 1 -0.002537735 0.000250737 -0.000539956 16 1 -0.000552804 -0.000190367 0.000322189 ------------------------------------------------------------------- Cartesian Forces: Max 0.020585043 RMS 0.004497171 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 = 0.32321 NET REACTION COORDINATE UP TO THIS POINT = 2.91045 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769771 1.228653 0.220972 2 6 0 1.429562 -0.018443 -0.269479 3 1 0 1.242300 2.132976 -0.178825 4 1 0 0.804025 1.294408 1.314597 5 6 0 1.220103 -1.210039 0.307740 6 1 0 1.876853 0.014831 -1.263480 7 1 0 1.550271 -2.140331 -0.148993 8 1 0 0.793984 -1.298595 1.301294 9 6 0 -0.770052 1.228479 -0.220970 10 6 0 -1.429557 -0.018768 0.269479 11 1 0 -1.242785 2.132693 0.178830 12 1 0 -0.804321 1.294229 -1.314595 13 6 0 -1.219827 -1.210315 -0.307742 14 1 0 -1.876856 0.014402 1.263480 15 1 0 -1.549782 -2.140684 0.148989 16 1 0 -0.793689 -1.298772 -1.301296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493691 0.000000 3 H 1.095865 2.161454 0.000000 4 H 1.096136 2.150389 1.767934 0.000000 5 C 2.481440 1.340506 3.378311 2.731142 0.000000 6 H 2.214180 1.090511 2.462859 3.071606 2.097703 7 H 3.477946 2.128732 4.284494 3.807416 1.087685 8 H 2.748574 2.123694 3.763962 2.593056 1.084698 9 C 1.601989 2.528926 2.206683 2.200007 3.191648 10 C 2.528924 2.909474 3.459739 2.793849 2.905390 11 H 2.206683 3.459741 2.510690 2.486388 4.154069 12 H 2.200007 2.793851 2.486388 3.082115 3.605775 13 C 3.191646 2.905389 4.154068 3.605774 2.516362 14 H 3.092874 3.644646 4.037045 2.971221 3.464657 15 H 4.091203 3.681782 5.115403 4.324224 2.926357 16 H 3.339100 2.765273 4.145128 4.014994 2.579191 6 7 8 9 10 6 H 0.000000 7 H 2.448155 0.000000 8 H 3.078272 1.839517 0.000000 9 C 3.092875 4.091205 3.339101 0.000000 10 C 3.644646 3.681783 2.765273 1.493691 0.000000 11 H 4.037047 5.115405 4.145129 1.095865 2.161455 12 H 2.971223 4.324226 4.014995 1.096136 2.150389 13 C 3.464657 2.926358 2.579190 2.481440 1.340506 14 H 4.525026 4.287558 2.976370 2.214179 1.090511 15 H 4.287557 3.114342 2.744114 3.477946 2.128732 16 H 2.976370 2.744116 3.048636 2.748575 2.123694 11 12 13 14 15 11 H 0.000000 12 H 1.767934 0.000000 13 C 3.378311 2.731143 0.000000 14 H 2.462858 3.071606 2.097702 0.000000 15 H 4.284494 3.807416 1.087685 2.448154 0.000000 16 H 3.763963 2.593057 1.084698 3.078272 1.839517 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): 4.5155808 3.8276651 2.3699955 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 229.2975763732 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.587661050 A.U. after 11 cycles Convg = 0.5860D-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. 21 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= 2.39D-14 2.38D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 60.99 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 -0.003618935 -0.000683135 -0.000287846 2 6 0.001414329 0.000131386 -0.000684102 3 1 -0.000170193 -0.000042503 0.000160951 4 1 -0.000184493 -0.000218114 -0.000018353 5 6 0.018600933 0.000385388 0.003551188 6 1 0.000531705 0.000325219 0.000165187 7 1 0.002440833 0.000321983 0.000522066 8 1 0.000690493 -0.000218073 -0.000230218 9 6 0.003619349 -0.000682270 0.000287826 10 6 -0.001414309 0.000131118 0.000684240 11 1 0.000170226 -0.000042460 -0.000160947 12 1 0.000184539 -0.000218067 0.000018352 13 6 -0.018601330 0.000381200 -0.003551305 14 1 -0.000531719 0.000325099 -0.000165147 15 1 -0.002440935 0.000321433 -0.000522079 16 1 -0.000690494 -0.000218204 0.000230187 ------------------------------------------------------------------- Cartesian Forces: Max 0.018601330 RMS 0.003991443 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 = 0.32331 NET REACTION COORDINATE UP TO THIS POINT = 3.23376 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764733 1.227336 0.220779 2 6 0 1.432476 -0.018021 -0.270458 3 1 0 1.239606 2.132228 -0.175406 4 1 0 0.800902 1.289841 1.314684 5 6 0 1.250304 -1.209329 0.313188 6 1 0 1.887718 0.021188 -1.260647 7 1 0 1.598589 -2.134840 -0.139757 8 1 0 0.807666 -1.302872 1.299143 9 6 0 -0.765013 1.227163 -0.220776 10 6 0 -1.432472 -0.018347 0.270458 11 1 0 -1.240091 2.131946 0.175411 12 1 0 -0.801196 1.289662 -1.314682 13 6 0 -1.250029 -1.209612 -0.313190 14 1 0 -1.887721 0.020756 1.260648 15 1 0 -1.598102 -2.135204 0.139753 16 1 0 -0.807371 -1.303052 -1.299146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496031 0.000000 3 H 1.096036 2.160973 0.000000 4 H 1.096287 2.149899 1.767044 0.000000 5 C 2.486294 1.339046 3.377106 2.729617 0.000000 6 H 2.215967 1.090531 2.460547 3.069688 2.097004 7 H 3.482747 2.127345 4.282291 3.805279 1.087673 8 H 2.750757 2.122469 3.763081 2.592768 1.084798 9 C 1.592198 2.526245 2.199931 2.194004 3.206730 10 C 2.526243 2.915564 3.458868 2.791007 2.935567 11 H 2.199931 3.458869 2.504389 2.484499 4.169553 12 H 2.194005 2.791009 2.484499 3.079007 3.619886 13 C 3.206729 2.935567 4.169552 3.619884 2.577599 14 H 3.093974 3.656433 4.037417 2.973582 3.501142 15 H 4.110502 3.719562 5.134480 4.343572 3.000124 16 H 3.344331 2.779644 4.153800 4.017679 2.615805 6 7 8 9 10 6 H 0.000000 7 H 2.447131 0.000000 8 H 3.077689 1.840696 0.000000 9 C 3.093976 4.110504 3.344331 0.000000 10 C 3.656433 3.719563 2.779643 1.496031 0.000000 11 H 4.037419 5.134481 4.153801 1.096036 2.160974 12 H 2.973585 4.343574 4.017680 1.096287 2.149899 13 C 3.501143 3.000125 2.615803 2.486294 1.339046 14 H 4.539920 4.331523 3.003097 2.215967 1.090531 15 H 4.331523 3.208888 2.797263 3.482748 2.127345 16 H 3.003098 2.797266 3.059322 2.750757 2.122469 11 12 13 14 15 11 H 0.000000 12 H 1.767045 0.000000 13 C 3.377106 2.729618 0.000000 14 H 2.460546 3.069688 2.097004 0.000000 15 H 4.282291 3.805279 1.087673 2.447131 0.000000 16 H 3.763081 2.592769 1.084797 3.077689 1.840696 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): 4.5208345 3.7628722 2.3473580 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 228.7967486227 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.590358620 A.U. after 11 cycles Convg = 0.3720D-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. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.56D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.45D-14 2.55D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 60.69 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 -0.002292274 -0.000880710 0.000038618 2 6 0.001977468 0.000210712 -0.000458946 3 1 -0.000107310 -0.000042121 0.000173168 4 1 -0.000142780 -0.000226317 0.000009890 5 6 0.016644531 0.000479211 0.002887952 6 1 0.000505658 0.000319362 0.000154713 7 1 0.002254914 0.000368522 0.000477813 8 1 0.000768840 -0.000226457 -0.000154480 9 6 0.002292694 -0.000880173 -0.000038581 10 6 -0.001977652 0.000210280 0.000458981 11 1 0.000107342 -0.000042092 -0.000173163 12 1 0.000142839 -0.000226278 -0.000009887 13 6 -0.016644724 0.000475422 -0.002888011 14 1 -0.000505699 0.000319241 -0.000154683 15 1 -0.002255020 0.000368013 -0.000477829 16 1 -0.000768826 -0.000226615 0.000154445 ------------------------------------------------------------------- Cartesian Forces: Max 0.016644724 RMS 0.003549774 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 = 0.32341 NET REACTION COORDINATE UP TO THIS POINT = 3.55717 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761078 1.225535 0.221062 2 6 0 1.436610 -0.017394 -0.271163 3 1 0 1.237584 2.131380 -0.171377 4 1 0 0.798059 1.284639 1.315248 5 6 0 1.280309 -1.208369 0.318151 6 1 0 1.899078 0.028075 -1.257763 7 1 0 1.647913 -2.128313 -0.130796 8 1 0 0.824391 -1.307643 1.297652 9 6 0 -0.761357 1.225364 -0.221060 10 6 0 -1.436606 -0.017721 0.271163 11 1 0 -1.238069 2.131099 0.171382 12 1 0 -0.798352 1.284461 -1.315246 13 6 0 -1.280035 -1.208659 -0.318153 14 1 0 -1.899083 0.027641 1.257764 15 1 0 -1.647429 -2.128688 0.130792 16 1 0 -0.824095 -1.307827 -1.297655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497833 0.000000 3 H 1.096185 2.160278 0.000000 4 H 1.096405 2.149358 1.766411 0.000000 5 C 2.490566 1.337962 3.375706 2.727977 0.000000 6 H 2.217179 1.090561 2.457988 3.067831 2.096467 7 H 3.486916 2.126107 4.279603 3.802833 1.087650 8 H 2.753189 2.121494 3.762400 2.592476 1.084961 9 C 1.585333 2.525473 2.195245 2.189871 3.222143 10 C 2.525472 2.923951 3.459158 2.789262 2.966729 11 H 2.195245 3.459158 2.499268 2.484098 4.185190 12 H 2.189871 2.789264 2.484099 3.077016 3.633596 13 C 3.222142 2.966729 4.185190 3.633595 2.638227 14 H 3.096152 3.669672 4.038174 2.976227 3.538238 15 H 4.130359 3.759045 5.153910 4.362814 3.074693 16 H 3.352194 2.798159 4.164994 4.022379 2.655041 6 7 8 9 10 6 H 0.000000 7 H 2.446047 0.000000 8 H 3.077213 1.841779 0.000000 9 C 3.096154 4.130361 3.352194 0.000000 10 C 3.669673 3.759046 2.798157 1.497833 0.000000 11 H 4.038175 5.153911 4.164994 1.096185 2.160278 12 H 2.976230 4.362816 4.022379 1.096405 2.149358 13 C 3.538239 3.074694 2.655038 2.490567 1.337962 14 H 4.555646 4.376919 3.033461 2.217179 1.090561 15 H 4.376919 3.305708 2.854044 3.486916 2.126107 16 H 3.033464 2.854047 3.074594 2.753189 2.121493 11 12 13 14 15 11 H 0.000000 12 H 1.766411 0.000000 13 C 3.375706 2.727978 0.000000 14 H 2.457988 3.067831 2.096467 0.000000 15 H 4.279604 3.802833 1.087650 2.446047 0.000000 16 H 3.762401 2.592476 1.084961 3.077213 1.841779 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): 4.5282933 3.6946950 2.3235139 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 228.2578347952 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.592779002 A.U. after 10 cycles Convg = 0.9935D-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. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.22D-11 8.51D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.51D-14 2.51D-08. Inverted reduced A of dimension 263 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 -0.001534540 -0.001027463 0.000243204 2 6 0.002353048 0.000272401 -0.000270748 3 1 -0.000078513 -0.000042197 0.000181019 4 1 -0.000122304 -0.000228335 0.000026649 5 6 0.014814446 0.000551228 0.002308634 6 1 0.000466777 0.000306292 0.000140445 7 1 0.002024581 0.000390633 0.000418038 8 1 0.000801256 -0.000220408 -0.000098785 9 6 0.001534904 -0.001027120 -0.000243128 10 6 -0.002353302 0.000271841 0.000270699 11 1 0.000078536 -0.000042176 -0.000181014 12 1 0.000122366 -0.000228301 -0.000026643 13 6 -0.014814518 0.000547841 -0.002308647 14 1 -0.000466846 0.000306178 -0.000140434 15 1 -0.002024674 0.000390171 -0.000418050 16 1 -0.000801216 -0.000220584 0.000098761 ------------------------------------------------------------------- Cartesian Forces: Max 0.014814518 RMS 0.003161104 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 = 0.32346 NET REACTION COORDINATE UP TO THIS POINT = 3.88064 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758239 1.223252 0.221745 2 6 0 1.441828 -0.016564 -0.271607 3 1 0 1.235778 2.130441 -0.166693 4 1 0 0.795172 1.278803 1.316218 5 6 0 1.310099 -1.207155 0.322620 6 1 0 1.910633 0.035424 -1.254931 7 1 0 1.697219 -2.120922 -0.122434 8 1 0 0.843719 -1.312709 1.296753 9 6 0 -0.758517 1.223080 -0.221742 10 6 0 -1.441825 -0.016892 0.271606 11 1 0 -1.236262 2.130160 0.166698 12 1 0 -0.795463 1.278626 -1.316216 13 6 0 -1.309824 -1.207452 -0.322622 14 1 0 -1.910639 0.034988 1.254932 15 1 0 -1.696736 -2.121308 0.122430 16 1 0 -0.843423 -1.312897 -1.296757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499278 0.000000 3 H 1.096321 2.159420 0.000000 4 H 1.096505 2.148797 1.765912 0.000000 5 C 2.494313 1.337148 3.374092 2.726238 0.000000 6 H 2.217998 1.090599 2.455359 3.066114 2.096023 7 H 3.490507 2.125041 4.276561 3.800203 1.087615 8 H 2.755729 2.120726 3.761737 2.592040 1.085167 9 C 1.580262 2.526010 2.191699 2.186865 3.237521 10 C 2.526009 2.934371 3.460159 2.788224 2.998735 11 H 2.191699 3.460159 2.494419 2.484538 4.200706 12 H 2.186865 2.788225 2.484538 3.075683 3.646681 13 C 3.237520 2.998734 4.200706 3.646679 2.698209 14 H 3.098767 3.684022 4.038797 2.978632 3.575650 15 H 4.150042 3.799447 5.173065 4.381266 3.149096 16 H 3.362026 2.820245 4.178121 4.028591 2.696520 6 7 8 9 10 6 H 0.000000 7 H 2.444980 0.000000 8 H 3.076826 1.842760 0.000000 9 C 3.098768 4.150043 3.362026 0.000000 10 C 3.684023 3.799448 2.820244 1.499278 0.000000 11 H 4.038798 5.173066 4.178121 1.096321 2.159420 12 H 2.978634 4.381268 4.028591 1.096505 2.148798 13 C 3.575651 3.149097 2.696517 2.494314 1.337147 14 H 4.571819 4.422864 3.066680 2.217998 1.090600 15 H 4.422864 3.402777 2.913208 3.490508 2.125041 16 H 3.066682 2.913211 3.093985 2.755730 2.120726 11 12 13 14 15 11 H 0.000000 12 H 1.765912 0.000000 13 C 3.374092 2.726239 0.000000 14 H 2.455359 3.066114 2.096023 0.000000 15 H 4.276562 3.800204 1.087615 2.444980 0.000000 16 H 3.761737 2.592040 1.085167 3.076826 1.842760 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): 4.5379896 3.6248146 2.2990162 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 227.7004115744 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.594943015 A.U. after 10 cycles Convg = 0.6411D-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. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.22D-11 8.03D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.59D-14 2.38D-08. Inverted reduced A of dimension 262 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 -0.001100486 -0.001130113 0.000387930 2 6 0.002552304 0.000321366 -0.000124975 3 1 -0.000068008 -0.000041549 0.000188227 4 1 -0.000115593 -0.000228072 0.000037950 5 6 0.013131229 0.000603679 0.001823241 6 1 0.000416833 0.000289005 0.000122216 7 1 0.001782265 0.000392036 0.000351549 8 1 0.000803533 -0.000204328 -0.000058716 9 6 0.001100795 -0.001129878 -0.000387837 10 6 -0.002552519 0.000320734 0.000124889 11 1 0.000068021 -0.000041534 -0.000188220 12 1 0.000115652 -0.000228039 -0.000037943 13 6 -0.013131294 0.000600680 -0.001823246 14 1 -0.000416921 0.000288903 -0.000122223 15 1 -0.001782343 0.000391623 -0.000351554 16 1 -0.000803468 -0.000204513 0.000058712 ------------------------------------------------------------------- Cartesian Forces: Max 0.013131294 RMS 0.002813024 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 = 0.32349 NET REACTION COORDINATE UP TO THIS POINT = 4.20413 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755874 1.220486 0.222824 2 6 0 1.447975 -0.015526 -0.271815 3 1 0 1.233923 2.129433 -0.161216 4 1 0 0.791974 1.272260 1.317599 5 6 0 1.339681 -1.205685 0.326612 6 1 0 1.922038 0.043185 -1.252282 7 1 0 1.745863 -2.112821 -0.114897 8 1 0 0.865380 -1.317888 1.296423 9 6 0 -0.756152 1.220315 -0.222821 10 6 0 -1.447972 -0.015856 0.271814 11 1 0 -1.234407 2.129153 0.161221 12 1 0 -0.792264 1.272084 -1.317596 13 6 0 -1.339407 -1.205988 -0.326615 14 1 0 -1.922047 0.042746 1.252283 15 1 0 -1.745381 -2.113218 0.114893 16 1 0 -0.865082 -1.318081 -1.296426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500465 0.000000 3 H 1.096451 2.158449 0.000000 4 H 1.096593 2.148247 1.765491 0.000000 5 C 2.497580 1.336532 3.372265 2.724380 0.000000 6 H 2.218538 1.090642 2.452827 3.064630 2.095644 7 H 3.493575 2.124148 4.273283 3.797462 1.087571 8 H 2.758251 2.120125 3.760925 2.591274 1.085396 9 C 1.576332 2.527425 2.188764 2.184556 3.252671 10 C 2.527425 2.946530 3.461552 2.787520 3.031453 11 H 2.188764 3.461552 2.489301 2.485497 4.215973 12 H 2.184557 2.787520 2.485498 3.074746 3.658954 13 C 3.252670 3.031451 4.215972 3.658953 2.757575 14 H 3.101309 3.699097 4.038860 2.980249 3.613075 15 H 4.169113 3.840231 5.191588 4.398424 3.222740 16 H 3.373417 2.845472 4.192837 4.035942 2.740049 6 7 8 9 10 6 H 0.000000 7 H 2.443981 0.000000 8 H 3.076515 1.843635 0.000000 9 C 3.101310 4.169114 3.373417 0.000000 10 C 3.699097 3.840232 2.845472 1.500466 0.000000 11 H 4.038861 5.191588 4.192837 1.096450 2.158450 12 H 2.980250 4.398426 4.035943 1.096593 2.148247 13 C 3.613076 3.222740 2.740047 2.497580 1.336532 14 H 4.588010 4.468692 3.102100 2.218539 1.090642 15 H 4.468692 3.498798 2.973994 3.493575 2.124148 16 H 3.102101 2.973997 3.117270 2.758251 2.120125 11 12 13 14 15 11 H 0.000000 12 H 1.765491 0.000000 13 C 3.372266 2.724381 0.000000 14 H 2.452827 3.064630 2.095644 0.000000 15 H 4.273284 3.797463 1.087571 2.443981 0.000000 16 H 3.760925 2.591274 1.085395 3.076514 1.843635 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): 4.5498857 3.5543585 2.2742525 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 227.1372609893 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.596869221 A.U. after 10 cycles Convg = 0.7011D-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. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.21D-11 7.30D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.66D-14 2.30D-08. Inverted reduced A of dimension 260 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 -0.000836816 -0.001191622 0.000506918 2 6 0.002603992 0.000357188 -0.000016140 3 1 -0.000064669 -0.000040230 0.000196964 4 1 -0.000116149 -0.000227576 0.000046798 5 6 0.011576229 0.000638581 0.001419433 6 1 0.000359044 0.000268598 0.000100611 7 1 0.001549493 0.000378889 0.000284855 8 1 0.000786597 -0.000181978 -0.000028567 9 6 0.000837099 -0.001191449 -0.000506828 10 6 -0.002604141 0.000356541 0.000016068 11 1 0.000064676 -0.000040218 -0.000196955 12 1 0.000116204 -0.000227542 -0.000046792 13 6 -0.011576348 0.000635943 -0.001419466 14 1 -0.000359135 0.000268514 -0.000100628 15 1 -0.001549564 0.000378525 -0.000284856 16 1 -0.000786512 -0.000182163 0.000028585 ------------------------------------------------------------------- Cartesian Forces: Max 0.011576348 RMS 0.002494317 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 = 0.32350 NET REACTION COORDINATE UP TO THIS POINT = 4.52763 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753787 1.217244 0.224345 2 6 0 1.454884 -0.014275 -0.271813 3 1 0 1.231914 2.128382 -0.154738 4 1 0 0.788259 1.264884 1.319441 5 6 0 1.369050 -1.203964 0.330139 6 1 0 1.932956 0.051308 -1.249946 7 1 0 1.793551 -2.104105 -0.108327 8 1 0 0.889220 -1.323040 1.296665 9 6 0 -0.754064 1.217074 -0.224342 10 6 0 -1.454881 -0.014606 0.271812 11 1 0 -1.232397 2.128102 0.154744 12 1 0 -0.788547 1.264709 -1.319438 13 6 0 -1.368775 -1.204275 -0.330141 14 1 0 -1.932968 0.050866 1.249945 15 1 0 -1.793071 -2.104513 0.108323 16 1 0 -0.888919 -1.323239 -1.296668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501448 0.000000 3 H 1.096577 2.157405 0.000000 4 H 1.096674 2.147725 1.765124 0.000000 5 C 2.500398 1.336067 3.370229 2.722360 0.000000 6 H 2.218868 1.090687 2.450545 3.063469 2.095320 7 H 3.496161 2.123397 4.269840 3.794630 1.087524 8 H 2.760662 2.119662 3.759830 2.589992 1.085628 9 C 1.573192 2.529411 2.186192 2.182731 3.267489 10 C 2.529411 2.960111 3.463121 2.786808 3.064728 11 H 2.186192 3.463121 2.483669 2.486910 4.230952 12 H 2.182731 2.786808 2.486910 3.074086 3.670242 13 C 3.267488 3.064727 4.230951 3.670240 2.816320 14 H 3.103376 3.714503 4.038030 2.980561 3.650200 15 H 4.187364 3.881084 5.209332 4.413945 3.295330 16 H 3.386151 2.873522 4.208993 4.044173 2.785526 6 7 8 9 10 6 H 0.000000 7 H 2.443059 0.000000 8 H 3.076271 1.844419 0.000000 9 C 3.103377 4.187365 3.386152 0.000000 10 C 3.714503 3.881085 2.873523 1.501449 0.000000 11 H 4.038030 5.209333 4.208993 1.096577 2.157406 12 H 2.980562 4.413947 4.044174 1.096674 2.147726 13 C 3.650200 3.295331 2.785525 2.500398 1.336067 14 H 4.603783 4.513950 3.139195 2.218869 1.090687 15 H 4.513949 3.593159 3.036041 3.496161 2.123397 16 H 3.139195 3.036042 3.144385 2.760662 2.119661 11 12 13 14 15 11 H 0.000000 12 H 1.765124 0.000000 13 C 3.370229 2.722361 0.000000 14 H 2.450545 3.063469 2.095320 0.000000 15 H 4.269841 3.794631 1.087524 2.443059 0.000000 16 H 3.759831 2.589993 1.085628 3.076271 1.844419 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): 4.5639137 3.4841223 2.2495077 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 226.5768310687 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.598574506 A.U. after 10 cycles Convg = 0.5729D-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. 17 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= 2.65D-14 2.33D-08. Inverted reduced A of dimension 260 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 -0.000665960 -0.001213887 0.000612400 2 6 0.002534006 0.000379159 0.000064465 3 1 -0.000062835 -0.000038746 0.000207253 4 1 -0.000120051 -0.000227101 0.000053884 5 6 0.010147012 0.000655081 0.001082795 6 1 0.000297951 0.000246283 0.000078025 7 1 0.001332227 0.000357133 0.000222659 8 1 0.000754562 -0.000156263 -0.000005900 9 6 0.000666244 -0.001213754 -0.000612313 10 6 -0.002534124 0.000378545 -0.000064503 11 1 0.000062841 -0.000038736 -0.000207242 12 1 0.000120102 -0.000227063 -0.000053879 13 6 -0.010147165 0.000652755 -0.001082863 14 1 -0.000298039 0.000246216 -0.000078046 15 1 -0.001332306 0.000356818 -0.000222667 16 1 -0.000754466 -0.000156439 0.000005931 ------------------------------------------------------------------- Cartesian Forces: Max 0.010147165 RMS 0.002200788 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 = 0.32351 NET REACTION COORDINATE UP TO THIS POINT = 4.85113 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751852 1.213544 0.226378 2 6 0 1.462368 -0.012807 -0.271620 3 1 0 1.229737 2.127304 -0.147021 4 1 0 0.783846 1.256536 1.321819 5 6 0 1.398207 -1.202000 0.333215 6 1 0 1.943068 0.059758 -1.248025 7 1 0 1.840065 -2.094875 -0.102837 8 1 0 0.915086 -1.328042 1.297471 9 6 0 -0.752128 1.213374 -0.226374 10 6 0 -1.462366 -0.013140 0.271619 11 1 0 -1.230220 2.127025 0.147027 12 1 0 -0.784132 1.256363 -1.321816 13 6 0 -1.397933 -1.202318 -0.333217 14 1 0 -1.943084 0.059313 1.248024 15 1 0 -1.839588 -2.095294 0.102832 16 1 0 -0.914782 -1.328247 -1.297473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502256 0.000000 3 H 1.096703 2.156320 0.000000 4 H 1.096751 2.147247 1.764807 0.000000 5 C 2.502807 1.335711 3.367978 2.720143 0.000000 6 H 2.219027 1.090736 2.448632 3.062706 2.095048 7 H 3.498317 2.122769 4.266292 3.791727 1.087476 8 H 2.762887 2.119294 3.758321 2.588022 1.085856 9 C 1.570650 2.531711 2.183885 2.181280 3.281938 10 C 2.531712 2.974757 3.464705 2.785762 3.098397 11 H 2.183885 3.464704 2.477469 2.488845 4.245669 12 H 2.181280 2.785762 2.488846 3.073656 3.680391 13 C 3.281937 3.098395 4.245668 3.680390 2.874462 14 H 3.104624 3.729829 4.036029 2.979083 3.686734 15 H 4.204668 3.921719 5.226233 4.427539 3.366654 16 H 3.400072 2.904066 4.226504 4.053040 2.832843 6 7 8 9 10 6 H 0.000000 7 H 2.442234 0.000000 8 H 3.076082 1.845123 0.000000 9 C 3.104623 4.204669 3.400074 0.000000 10 C 3.729828 3.921720 2.904069 1.502256 0.000000 11 H 4.036028 5.226234 4.226505 1.096703 2.156321 12 H 2.979083 4.427540 4.053042 1.096752 2.147248 13 C 3.686733 3.366655 2.832845 2.502808 1.335710 14 H 4.618705 4.558241 3.177473 2.219027 1.090736 15 H 4.558239 3.685396 3.099043 3.498318 2.122769 16 H 3.177469 3.099041 3.175240 2.762887 2.119293 11 12 13 14 15 11 H 0.000000 12 H 1.764807 0.000000 13 C 3.367979 2.720145 0.000000 14 H 2.448632 3.062706 2.095048 0.000000 15 H 4.266292 3.791729 1.087476 2.442234 0.000000 16 H 3.758321 2.588024 1.085856 3.076082 1.845124 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): 4.5799696 3.4147251 2.2250068 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 226.0254035279 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600076123 A.U. after 10 cycles Convg = 0.5418D-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. 17 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= 2.59D-14 2.29D-08. Inverted reduced A of dimension 260 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 -0.000551810 -0.001200432 0.000705741 2 6 0.002367874 0.000385390 0.000123001 3 1 -0.000060488 -0.000037749 0.000217915 4 1 -0.000125157 -0.000226131 0.000058833 5 6 0.008861351 0.000658152 0.000808278 6 1 0.000237043 0.000223336 0.000056913 7 1 0.001131978 0.000328866 0.000166262 8 1 0.000710537 -0.000129952 0.000010459 9 6 0.000552105 -0.001200329 -0.000705646 10 6 -0.002368014 0.000384833 -0.000123017 11 1 0.000060494 -0.000037739 -0.000217901 12 1 0.000125207 -0.000226091 -0.000058828 13 6 -0.008861479 0.000656076 -0.000808363 14 1 -0.000237130 0.000223284 -0.000056936 15 1 -0.001132063 0.000328608 -0.000166282 16 1 -0.000710448 -0.000130120 -0.000010429 ------------------------------------------------------------------- Cartesian Forces: Max 0.008861479 RMS 0.001934287 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 = 0.32351 NET REACTION COORDINATE UP TO THIS POINT = 5.17464 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749975 1.209419 0.228995 2 6 0 1.470208 -0.011135 -0.271252 3 1 0 1.227429 2.126209 -0.137839 4 1 0 0.778579 1.247098 1.324801 5 6 0 1.427180 -1.199799 0.335873 6 1 0 1.952041 0.068490 -1.246608 7 1 0 1.885149 -2.085258 -0.098545 8 1 0 0.942811 -1.332792 1.298819 9 6 0 -0.750250 1.209249 -0.228992 10 6 0 -1.470206 -0.011470 0.271251 11 1 0 -1.227912 2.125929 0.137846 12 1 0 -0.778863 1.246926 -1.324797 13 6 0 -1.426907 -1.200123 -0.335876 14 1 0 -1.952060 0.068043 1.246606 15 1 0 -1.884675 -2.085687 0.098539 16 1 0 -0.942503 -1.333004 -1.298820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502909 0.000000 3 H 1.096829 2.155222 0.000000 4 H 1.096826 2.146831 1.764545 0.000000 5 C 2.504867 1.335430 3.365506 2.717713 0.000000 6 H 2.219028 1.090790 2.447169 3.062396 2.094822 7 H 3.500114 2.122260 4.262697 3.788800 1.087424 8 H 2.764877 2.118973 3.756286 2.585243 1.086078 9 C 1.568575 2.534079 2.181820 2.180143 3.296026 10 C 2.534080 2.990041 3.466160 2.784061 3.132276 11 H 2.181820 3.466159 2.470770 2.491428 4.260188 12 H 2.180143 2.784061 2.491429 3.073434 3.689298 13 C 3.296026 3.132274 4.260188 3.689296 2.932075 14 H 3.104717 3.744607 4.032603 2.975345 3.722382 15 H 4.220915 3.961786 5.242245 4.438929 3.436497 16 H 3.415057 2.936734 4.245307 4.062319 2.881903 6 7 8 9 10 6 H 0.000000 7 H 2.441547 0.000000 8 H 3.075928 1.845761 0.000000 9 C 3.104715 4.220915 3.415061 0.000000 10 C 3.744605 3.961787 2.936740 1.502909 0.000000 11 H 4.032602 5.242245 4.245310 1.096829 2.155222 12 H 2.975343 4.438931 4.062323 1.096826 2.146832 13 C 3.722378 3.436496 2.881908 2.504868 1.335430 14 H 4.632291 4.601121 3.216418 2.219028 1.090790 15 H 4.601118 3.774972 3.162625 3.500114 2.122260 16 H 3.216410 3.162620 3.209695 2.764877 2.118973 11 12 13 14 15 11 H 0.000000 12 H 1.764545 0.000000 13 C 3.365507 2.717714 0.000000 14 H 2.447169 3.062396 2.094822 0.000000 15 H 4.262698 3.788801 1.087424 2.441547 0.000000 16 H 3.756286 2.585244 1.086078 3.075928 1.845761 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): 4.5978963 3.3466912 2.2009446 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 225.4882147714 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=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601393596 A.U. after 10 cycles Convg = 0.4436D-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= 6.52D-02 4.59D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.58D-05 1.34D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 3.53D-05. 17 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= 2.51D-14 2.21D-08. Inverted reduced A of dimension 260 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 -0.000475882 -0.001158216 0.000783679 2 6 0.002136113 0.000375371 0.000163020 3 1 -0.000057374 -0.000037787 0.000227399 4 1 -0.000129997 -0.000224009 0.000061043 5 6 0.007726469 0.000655237 0.000593098 6 1 0.000178241 0.000200379 0.000038510 7 1 0.000954839 0.000296222 0.000116399 8 1 0.000660865 -0.000105888 0.000021674 9 6 0.000476168 -0.001158135 -0.000783568 10 6 -0.002136294 0.000374874 -0.000163044 11 1 0.000057380 -0.000037778 -0.000227382 12 1 0.000130047 -0.000223967 -0.000061036 13 6 -0.007726531 0.000653392 -0.000593175 14 1 -0.000178331 0.000200340 -0.000038535 15 1 -0.000954921 0.000296011 -0.000116427 16 1 -0.000660793 -0.000106045 -0.000021654 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726531 RMS 0.001696240 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 = 0.32351 NET REACTION COORDINATE UP TO THIS POINT = 5.49815 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748080 1.204911 0.232251 2 6 0 1.478163 -0.009286 -0.270727 3 1 0 1.225045 2.125090 -0.127034 4 1 0 0.772344 1.236491 1.328426 5 6 0 1.455992 -1.197360 0.338160 6 1 0 1.959536 0.077436 -1.245772 7 1 0 1.928657 -2.075356 -0.095531 8 1 0 0.972266 -1.337244 1.300704 9 6 0 -0.748354 1.204742 -0.232247 10 6 0 -1.478162 -0.009623 0.270726 11 1 0 -1.225528 2.124811 0.127041 12 1 0 -0.772626 1.236321 -1.328422 13 6 0 -1.455719 -1.197691 -0.338163 14 1 0 -1.959559 0.076987 1.245769 15 1 0 -1.928185 -2.075796 0.095524 16 1 0 -0.971954 -1.337462 -1.300704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503423 0.000000 3 H 1.096955 2.154130 0.000000 4 H 1.096899 2.146493 1.764344 0.000000 5 C 2.506644 1.335199 3.362799 2.715075 0.000000 6 H 2.218869 1.090850 2.446209 3.062569 2.094637 7 H 3.501622 2.121859 4.259085 3.785900 1.087372 8 H 2.766659 2.118679 3.753676 2.581636 1.086300 9 C 1.566866 2.536280 2.180003 2.179273 3.309773 10 C 2.536282 3.005499 3.467353 2.781421 3.166153 11 H 2.180003 3.467352 2.463709 2.494781 4.274569 12 H 2.179273 2.781421 2.494781 3.073398 3.696896 13 C 3.309773 3.166151 4.274569 3.696894 2.989226 14 H 3.103344 3.758342 4.027532 2.968935 3.756821 15 H 4.236050 4.000976 5.257359 4.447937 3.504736 16 H 3.431053 2.971191 4.265392 4.071871 2.932648 6 7 8 9 10 6 H 0.000000 7 H 2.441008 0.000000 8 H 3.075802 1.846338 0.000000 9 C 3.103340 4.236050 3.431058 0.000000 10 C 3.758339 4.000976 2.971199 1.503424 0.000000 11 H 4.027530 5.257359 4.265396 1.096955 2.154130 12 H 2.968931 4.447938 4.071877 1.096899 2.146493 13 C 3.756816 3.504735 2.932656 2.506645 1.335199 14 H 4.644038 4.642186 3.255559 2.218869 1.090850 15 H 4.642182 3.861571 3.226535 3.501623 2.121859 16 H 3.255547 3.226526 3.247662 2.766658 2.118678 11 12 13 14 15 11 H 0.000000 12 H 1.764344 0.000000 13 C 3.362799 2.715077 0.000000 14 H 2.446208 3.062569 2.094637 0.000000 15 H 4.259086 3.785902 1.087372 2.441009 0.000000 16 H 3.753676 2.581638 1.086300 3.075802 1.846339 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): 4.6175119 3.2804677 2.1774950 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 224.9697607180 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=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602547768 A.U. after 10 cycles Convg = 0.4248D-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 3.37D-05. 18 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= 2.41D-14 2.13D-08. Inverted reduced A of dimension 261 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 -0.000425651 -0.001095283 0.000841078 2 6 0.001871832 0.000351341 0.000188551 3 1 -0.000053909 -0.000039133 0.000234080 4 1 -0.000133228 -0.000219833 0.000060062 5 6 0.006728951 0.000648536 0.000428534 6 1 0.000123595 0.000177592 0.000023596 7 1 0.000804120 0.000263315 0.000074710 8 1 0.000611471 -0.000085407 0.000027952 9 6 0.000425902 -0.001095209 -0.000840954 10 6 -0.001872035 0.000350914 -0.000188587 11 1 0.000053914 -0.000039123 -0.000234063 12 1 0.000133278 -0.000219792 -0.000060052 13 6 -0.006728956 0.000646925 -0.000428602 14 1 -0.000123683 0.000177564 -0.000023620 15 1 -0.000804188 0.000263140 -0.000074740 16 1 -0.000611411 -0.000085546 -0.000027944 ------------------------------------------------------------------- Cartesian Forces: Max 0.006728956 RMS 0.001484825 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 = 0.32350 NET REACTION COORDINATE UP TO THIS POINT = 5.82165 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746105 1.200068 0.236165 2 6 0 1.486022 -0.007290 -0.270060 3 1 0 1.222633 2.123929 -0.114533 4 1 0 0.765084 1.224698 1.332694 5 6 0 1.484637 -1.194685 0.340114 6 1 0 1.965290 0.086509 -1.245561 7 1 0 1.970599 -2.065214 -0.093810 8 1 0 1.003363 -1.341396 1.303119 9 6 0 -0.746377 1.199900 -0.236160 10 6 0 -1.486023 -0.007629 0.270059 11 1 0 -1.223116 2.123650 0.114541 12 1 0 -0.765363 1.224530 -1.332689 13 6 0 -1.484364 -1.195023 -0.340118 14 1 0 -1.965318 0.086060 1.245557 15 1 0 -1.970130 -2.065663 0.093802 16 1 0 -1.003048 -1.341621 -1.303118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503814 0.000000 3 H 1.097081 2.153057 0.000000 4 H 1.096970 2.146245 1.764209 0.000000 5 C 2.508203 1.334999 3.359844 2.712266 0.000000 6 H 2.218545 1.090916 2.445781 3.063229 2.094482 7 H 3.502905 2.121540 4.255444 3.783081 1.087323 8 H 2.768323 2.118417 3.750506 2.577303 1.086521 9 C 1.565437 2.538122 2.178446 2.178631 3.323185 10 C 2.538124 3.020725 3.468179 2.777643 3.199817 11 H 2.178446 3.468178 2.456454 2.498990 4.288842 12 H 2.178632 2.777642 2.498990 3.073522 3.703157 13 C 3.323184 3.199814 4.288841 3.703156 3.045929 14 H 3.100274 3.770618 4.020670 2.959592 3.789766 15 H 4.250083 4.039095 5.271605 4.454517 3.571371 16 H 3.448059 3.007178 4.286774 4.081641 2.985026 6 7 8 9 10 6 H 0.000000 7 H 2.440589 0.000000 8 H 3.075710 1.846854 0.000000 9 C 3.100269 4.250082 3.448066 0.000000 10 C 3.770614 4.039096 3.007189 1.503815 0.000000 11 H 4.020666 5.271605 4.286779 1.097081 2.153057 12 H 2.959586 4.454518 4.081649 1.096970 2.146246 13 C 3.789758 3.571368 2.985036 2.508204 1.334999 14 H 4.653532 4.681168 3.294543 2.218545 1.090916 15 H 4.681162 3.945193 3.290695 3.502906 2.121540 16 H 3.294526 3.290683 3.289097 2.768322 2.118416 11 12 13 14 15 11 H 0.000000 12 H 1.764209 0.000000 13 C 3.359844 2.712268 0.000000 14 H 2.445779 3.063228 2.094482 0.000000 15 H 4.255444 3.783083 1.087323 2.440589 0.000000 16 H 3.750506 2.577305 1.086520 3.075709 1.846855 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): 4.6386524 3.2163883 2.1547910 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 224.4734324313 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=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603558130 A.U. after 10 cycles Convg = 0.5158D-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. 18 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= 2.31D-14 2.17D-08. Inverted reduced A of dimension 261 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 -0.000390234 -0.001017962 0.000873050 2 6 0.001602667 0.000316810 0.000204202 3 1 -0.000050670 -0.000041671 0.000236394 4 1 -0.000133720 -0.000212599 0.000055603 5 6 0.005848610 0.000636169 0.000302264 6 1 0.000075486 0.000155134 0.000013038 7 1 0.000677329 0.000233333 0.000041752 8 1 0.000564408 -0.000068273 0.000028945 9 6 0.000390436 -0.001017881 -0.000872920 10 6 -0.001602876 0.000316465 -0.000204234 11 1 0.000050674 -0.000041659 -0.000236378 12 1 0.000133769 -0.000212561 -0.000055592 13 6 -0.005848581 0.000634789 -0.000302336 14 1 -0.000075570 0.000155117 -0.000013056 15 1 -0.000677380 0.000233182 -0.000041782 16 1 -0.000564348 -0.000068392 -0.000028950 ------------------------------------------------------------------- Cartesian Forces: Max 0.005848610 RMS 0.001296759 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 = 0.32350 NET REACTION COORDINATE UP TO THIS POINT = 6.14516 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744010 1.194939 0.240720 2 6 0 1.493632 -0.005182 -0.269256 3 1 0 1.220222 2.122698 -0.100378 4 1 0 0.756811 1.211779 1.337556 5 6 0 1.513098 -1.191782 0.341759 6 1 0 1.969173 0.095621 -1.245963 7 1 0 2.011077 -2.054839 -0.093360 8 1 0 1.036019 -1.345280 1.306033 9 6 0 -0.744282 1.194771 -0.240715 10 6 0 -1.493633 -0.005523 0.269255 11 1 0 -1.220705 2.122420 0.100387 12 1 0 -0.757087 1.211614 -1.337551 13 6 0 -1.512825 -1.192126 -0.341762 14 1 0 -1.969206 0.095170 1.245958 15 1 0 -2.010609 -2.055298 0.093350 16 1 0 -1.035700 -1.345512 -1.306032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504094 0.000000 3 H 1.097207 2.152010 0.000000 4 H 1.097041 2.146100 1.764137 0.000000 5 C 2.509611 1.334817 3.356641 2.709371 0.000000 6 H 2.218052 1.090989 2.445882 3.064344 2.094343 7 H 3.504016 2.121269 4.251743 3.780410 1.087280 8 H 2.769996 2.118208 3.746838 2.572451 1.086734 9 C 1.564222 2.539480 2.177158 2.178189 3.336267 10 C 2.539482 3.035416 3.468568 2.772651 3.233095 11 H 2.177159 3.468567 2.449170 2.504082 4.303008 12 H 2.178190 2.772649 2.504081 3.073774 3.708118 13 C 3.336266 3.233091 4.303007 3.708115 3.102162 14 H 3.095406 3.781163 4.011975 2.947266 3.821030 15 H 4.263061 4.076048 5.285022 4.458751 3.636466 16 H 3.466079 3.044488 4.309440 4.091625 3.038951 6 7 8 9 10 6 H 0.000000 7 H 2.440231 0.000000 8 H 3.075655 1.847299 0.000000 9 C 3.095399 4.263060 3.466087 0.000000 10 C 3.781157 4.076050 3.044503 1.504095 0.000000 11 H 4.011970 5.285021 4.309447 1.097207 2.152010 12 H 2.947257 4.458751 4.091635 1.097041 2.146101 13 C 3.821018 3.636462 3.038962 2.509611 1.334817 14 H 4.660526 4.717941 3.333149 2.218052 1.090989 15 H 4.717932 4.026018 3.355096 3.504017 2.121269 16 H 3.333127 3.355081 3.333902 2.769993 2.118207 11 12 13 14 15 11 H 0.000000 12 H 1.764136 0.000000 13 C 3.356642 2.709373 0.000000 14 H 2.445880 3.064343 2.094343 0.000000 15 H 4.251744 3.780412 1.087280 2.440232 0.000000 16 H 3.746838 2.572453 1.086734 3.075655 1.847299 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): 4.6611727 3.1546479 2.1329013 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 224.0010389896 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=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.604441716 A.U. after 10 cycles Convg = 0.3882D-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= 6.09D-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= 4.79D-08 2.75D-05. 17 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= 2.21D-14 2.26D-08. Inverted reduced A of dimension 260 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 -0.000361074 -0.000930944 0.000876250 2 6 0.001347915 0.000275142 0.000212781 3 1 -0.000048064 -0.000045076 0.000233123 4 1 -0.000130801 -0.000201825 0.000047637 5 6 0.005074532 0.000616405 0.000204875 6 1 0.000035571 0.000133241 0.000007327 7 1 0.000570536 0.000207436 0.000016778 8 1 0.000518998 -0.000053614 0.000025565 9 6 0.000361231 -0.000930848 -0.000876120 10 6 -0.001348116 0.000274878 -0.000212801 11 1 0.000048069 -0.000045062 -0.000233109 12 1 0.000130847 -0.000201789 -0.000047627 13 6 -0.005074479 0.000615244 -0.000204955 14 1 -0.000035646 0.000133235 -0.000007336 15 1 -0.000570573 0.000207302 -0.000016807 16 1 -0.000518945 -0.000053724 -0.000025582 ------------------------------------------------------------------- Cartesian Forces: Max 0.005074532 RMS 0.001130157 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 = 0.32351 NET REACTION COORDINATE UP TO THIS POINT = 6.46866 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741782 1.189578 0.245844 2 6 0 1.500890 -0.003004 -0.268322 3 1 0 1.217821 2.121364 -0.084760 4 1 0 0.747633 1.197889 1.342906 5 6 0 1.541372 -1.188662 0.343120 6 1 0 1.971177 0.104665 -1.246927 7 1 0 2.050224 -2.044228 -0.094118 8 1 0 1.070126 -1.348918 1.309389 9 6 0 -0.742053 1.189411 -0.245838 10 6 0 -1.500892 -0.003346 0.268320 11 1 0 -1.218304 2.121086 0.084770 12 1 0 -0.747906 1.197727 -1.342900 13 6 0 -1.541098 -1.189012 -0.343125 14 1 0 -1.971214 0.104214 1.246921 15 1 0 -2.049758 -2.044696 0.094106 16 1 0 -1.069804 -1.349156 -1.309388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504281 0.000000 3 H 1.097331 2.150990 0.000000 4 H 1.097110 2.146065 1.764118 0.000000 5 C 2.510942 1.334648 3.353213 2.706514 0.000000 6 H 2.217388 1.091069 2.446477 3.065850 2.094201 7 H 3.505010 2.121016 4.247956 3.777976 1.087245 8 H 2.771804 2.118068 3.742769 2.567363 1.086936 9 C 1.563176 2.540305 2.176141 2.177922 3.349049 10 C 2.540308 3.049374 3.468495 2.766508 3.265875 11 H 2.176141 3.468493 2.442017 2.510001 4.317058 12 H 2.177922 2.766506 2.510001 3.074117 3.711914 13 C 3.349047 3.265868 4.317056 3.711911 3.157935 14 H 3.088773 3.789850 4.001526 2.932144 3.850538 15 H 4.275073 4.111807 5.297652 4.460858 3.700138 16 H 3.485077 3.082922 4.333296 4.101851 3.094314 6 7 8 9 10 6 H 0.000000 7 H 2.439868 0.000000 8 H 3.075638 1.847669 0.000000 9 C 3.088765 4.275073 3.485087 0.000000 10 C 3.789843 4.111811 3.082940 1.504282 0.000000 11 H 4.001520 5.297652 4.333305 1.097331 2.150990 12 H 2.932134 4.460859 4.101863 1.097110 2.146065 13 C 3.850524 3.700134 3.094327 2.510942 1.334648 14 H 4.664947 4.752489 3.371238 2.217389 1.091069 15 H 4.752477 4.104301 3.419751 3.505010 2.121017 16 H 3.371211 3.419734 3.381907 2.771801 2.118067 11 12 13 14 15 11 H 0.000000 12 H 1.764117 0.000000 13 C 3.353213 2.706515 0.000000 14 H 2.446475 3.065848 2.094201 0.000000 15 H 4.247957 3.777977 1.087245 2.439870 0.000000 16 H 3.742768 2.567363 1.086936 3.075637 1.847669 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): 4.6849330 3.0952898 2.1118211 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 223.5525117038 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=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605214048 A.U. after 10 cycles Convg = 0.3325D-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. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.76D-11 8.66D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.10D-14 2.29D-08. Inverted reduced A of dimension 260 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 -0.000332897 -0.000840059 0.000849769 2 6 0.001121366 0.000228372 0.000214744 3 1 -0.000046144 -0.000048800 0.000223740 4 1 -0.000124377 -0.000188012 0.000036735 5 6 0.004404787 0.000591548 0.000133781 6 1 0.000004316 0.000112031 0.000005970 7 1 0.000481289 0.000185677 -0.000000849 8 1 0.000475750 -0.000040139 0.000020149 9 6 0.000333017 -0.000839949 -0.000849648 10 6 -0.001121533 0.000228167 -0.000214758 11 1 0.000046151 -0.000048784 -0.000223729 12 1 0.000124418 -0.000187977 -0.000036728 13 6 -0.004404737 0.000590581 -0.000133858 14 1 -0.000004377 0.000112033 -0.000005971 15 1 -0.000481317 0.000185559 0.000000825 16 1 -0.000475712 -0.000040250 -0.000020172 ------------------------------------------------------------------- Cartesian Forces: Max 0.004404787 RMS 0.000984829 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 = 0.32351 NET REACTION COORDINATE UP TO THIS POINT = 6.79218 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739438 1.184037 0.251398 2 6 0 1.507743 -0.000816 -0.267281 3 1 0 1.215421 2.119881 -0.068039 4 1 0 0.737768 1.183258 1.348571 5 6 0 1.569482 -1.185323 0.344270 6 1 0 1.971369 0.113477 -1.248404 7 1 0 2.088194 -2.033384 -0.095916 8 1 0 1.105605 -1.352241 1.313188 9 6 0 -0.739709 1.183870 -0.251391 10 6 0 -1.507747 -0.001160 0.267280 11 1 0 -1.215904 2.119604 0.068050 12 1 0 -0.738038 1.183098 -1.348564 13 6 0 -1.569208 -1.185679 -0.344275 14 1 0 -1.971410 0.113026 1.248397 15 1 0 -2.087730 -2.033861 0.095902 16 1 0 -1.105281 -1.352487 -1.313188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504393 0.000000 3 H 1.097453 2.150001 0.000000 4 H 1.097175 2.146130 1.764143 0.000000 5 C 2.512263 1.334489 3.349586 2.703801 0.000000 6 H 2.216564 1.091152 2.447524 3.067651 2.094040 7 H 3.505933 2.120760 4.244069 3.775841 1.087214 8 H 2.773839 2.118005 3.738379 2.562286 1.087127 9 C 1.562265 2.540625 2.175377 2.177801 3.361584 10 C 2.540627 3.062505 3.467982 2.759416 3.298107 11 H 2.175377 3.467980 2.435131 2.516607 4.330960 12 H 2.177801 2.759413 2.516607 3.074499 3.714802 13 C 3.361581 3.298098 4.330957 3.714798 3.213327 14 H 3.080547 3.796676 3.989532 2.914631 3.878282 15 H 4.286249 4.146396 5.309544 4.461219 3.762566 16 H 3.504978 3.122312 4.358141 4.112395 3.151106 6 7 8 9 10 6 H 0.000000 7 H 2.439445 0.000000 8 H 3.075651 1.847974 0.000000 9 C 3.080538 4.286249 3.504990 0.000000 10 C 3.796668 4.146401 3.122332 1.504393 0.000000 11 H 3.989524 5.309545 4.358152 1.097453 2.150001 12 H 2.914619 4.461219 4.112407 1.097175 2.146129 13 C 3.878265 3.762562 3.151119 2.512262 1.334489 14 H 4.666854 4.784835 3.408699 2.216566 1.091152 15 H 4.784820 4.180327 3.484793 3.505934 2.120760 16 H 3.408669 3.484775 3.433055 2.773835 2.118004 11 12 13 14 15 11 H 0.000000 12 H 1.764142 0.000000 13 C 3.349587 2.703802 0.000000 14 H 2.447522 3.067649 2.094041 0.000000 15 H 4.244070 3.775841 1.087214 2.439447 0.000000 16 H 3.738378 2.562286 1.087127 3.075651 1.847975 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): 4.7098309 3.0381958 2.0914869 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 223.1260527228 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=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605890116 A.U. after 10 cycles Convg = 0.3029D-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 6.60D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.89D-02 4.41D-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= 4.52D-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= 2.02D-14 2.26D-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 -0.000303072 -0.000752789 0.000796019 2 6 0.000931363 0.000177126 0.000209919 3 1 -0.000044631 -0.000052073 0.000208633 4 1 -0.000114788 -0.000172374 0.000024324 5 6 0.003835568 0.000568013 0.000091997 6 1 -0.000019135 0.000091228 0.000007425 7 1 0.000407789 0.000167455 -0.000011339 8 1 0.000437485 -0.000026071 0.000014464 9 6 0.000303176 -0.000752670 -0.000795924 10 6 -0.000931467 0.000176952 -0.000209937 11 1 0.000044640 -0.000052056 -0.000208623 12 1 0.000114824 -0.000172339 -0.000024321 13 6 -0.003835569 0.000567195 -0.000092059 14 1 0.000019094 0.000091234 -0.000007421 15 1 -0.000407814 0.000167354 0.000011325 16 1 -0.000437464 -0.000026185 -0.000014482 ------------------------------------------------------------------- Cartesian Forces: Max 0.003835569 RMS 0.000860340 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 = 0.32352 NET REACTION COORDINATE UP TO THIS POINT = 7.11570 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737024 1.178353 0.257190 2 6 0 1.514184 0.001296 -0.266182 3 1 0 1.213000 2.118199 -0.050703 4 1 0 0.727530 1.168147 1.354333 5 6 0 1.597476 -1.181731 0.345357 6 1 0 1.969818 0.121793 -1.250397 7 1 0 2.125123 -2.022335 -0.098428 8 1 0 1.142484 -1.355009 1.317568 9 6 0 -0.737293 1.178188 -0.257183 10 6 0 -1.514189 0.000952 0.266181 11 1 0 -1.213483 2.117923 0.050715 12 1 0 -0.727797 1.167991 -1.354326 13 6 0 -1.597201 -1.182094 -0.345362 14 1 0 -1.969862 0.121342 1.250390 15 1 0 -2.124660 -2.022820 0.098414 16 1 0 -1.142158 -1.355263 -1.317569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504446 0.000000 3 H 1.097571 2.149051 0.000000 4 H 1.097232 2.146261 1.764201 0.000000 5 C 2.513593 1.334344 3.345777 2.701253 0.000000 6 H 2.215608 1.091238 2.449015 3.069650 2.093859 7 H 3.506806 2.120488 4.240078 3.773984 1.087185 8 H 2.776099 2.118016 3.733673 2.557314 1.087308 9 C 1.561471 2.540532 2.174833 2.177795 3.373932 10 C 2.540534 3.074809 3.467089 2.751676 3.329784 11 H 2.174834 3.467088 2.428602 2.523693 4.344655 12 H 2.177795 2.751674 2.523692 3.074867 3.717124 13 C 3.373928 3.329774 4.344651 3.717119 3.268494 14 H 3.070986 3.801708 3.976292 2.895260 3.904227 15 H 4.296738 4.179852 5.320738 4.460336 3.823965 16 H 3.525678 3.162566 4.383681 4.123396 3.209522 6 7 8 9 10 6 H 0.000000 7 H 2.438942 0.000000 8 H 3.075691 1.848229 0.000000 9 C 3.070976 4.296740 3.525690 0.000000 10 C 3.801699 4.179859 3.162586 1.504447 0.000000 11 H 3.976284 5.320740 4.383692 1.097571 2.149050 12 H 2.895248 4.460337 4.123408 1.097232 2.146260 13 C 3.904208 3.823961 3.209534 2.513592 1.334344 14 H 4.666371 4.814932 3.445406 2.215609 1.091238 15 H 4.814915 4.254340 3.550569 3.506806 2.120489 16 H 3.445374 3.550551 3.487626 2.776096 2.118015 11 12 13 14 15 11 H 0.000000 12 H 1.764201 0.000000 13 C 3.345778 2.701253 0.000000 14 H 2.449013 3.069649 2.093859 0.000000 15 H 4.240080 3.773984 1.087185 2.438943 0.000000 16 H 3.733673 2.557314 1.087307 3.075690 1.848229 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): 4.7358647 2.9831134 2.0718112 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 222.7189992716 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=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606483876 A.U. after 9 cycles Convg = 0.9566D-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= 1.91D-14 2.25D-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 -0.000270692 -0.000674436 0.000720657 2 6 0.000777668 0.000121851 0.000198568 3 1 -0.000043084 -0.000054211 0.000188979 4 1 -0.000102409 -0.000155687 0.000012383 5 6 0.003354201 0.000551122 0.000081498 6 1 -0.000036604 0.000070254 0.000010075 7 1 0.000347709 0.000151359 -0.000015273 8 1 0.000404970 -0.000009798 0.000008017 9 6 0.000270804 -0.000674323 -0.000720603 10 6 -0.000777697 0.000121684 -0.000198589 11 1 0.000043095 -0.000054195 -0.000188970 12 1 0.000102445 -0.000155656 -0.000012385 13 6 -0.003354293 0.000550406 -0.000081535 14 1 0.000036586 0.000070263 -0.000010068 15 1 -0.000347737 0.000151277 0.000015270 16 1 -0.000404962 -0.000009908 -0.000008023 ------------------------------------------------------------------- Cartesian Forces: Max 0.003354293 RMS 0.000754359 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 = 0.32353 NET REACTION COORDINATE UP TO THIS POINT = 7.43923 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734601 1.172544 0.263006 2 6 0 1.520236 0.003237 -0.265087 3 1 0 1.210533 2.116265 -0.033285 4 1 0 0.717282 1.152816 1.359970 5 6 0 1.625406 -1.177825 0.346592 6 1 0 1.966598 0.129284 -1.252943 7 1 0 2.161130 -2.011129 -0.101193 8 1 0 1.180796 -1.356839 1.322739 9 6 0 -0.734869 1.172379 -0.262998 10 6 0 -1.520241 0.002891 0.265085 11 1 0 -1.211016 2.115991 0.033297 12 1 0 -0.717545 1.152663 -1.359963 13 6 0 -1.625132 -1.178194 -0.346597 14 1 0 -1.966644 0.128833 1.252937 15 1 0 -2.160669 -2.011623 0.101179 16 1 0 -1.180470 -1.357102 -1.322741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504455 0.000000 3 H 1.097684 2.148148 0.000000 4 H 1.097279 2.146411 1.764282 0.000000 5 C 2.514906 1.334211 3.341774 2.698799 0.000000 6 H 2.214568 1.091324 2.450979 3.071763 2.093671 7 H 3.507620 2.120207 4.235992 3.772300 1.087156 8 H 2.778471 2.118069 3.728557 2.552371 1.087469 9 C 1.560776 2.540157 2.174461 2.177877 3.386142 10 C 2.540159 3.086355 3.465906 2.743649 3.360927 11 H 2.174462 3.465905 2.422465 2.531027 4.358057 12 H 2.177877 2.743647 2.531026 3.075185 3.719263 13 C 3.386137 3.360917 4.358053 3.719258 3.323629 14 H 3.060395 3.805063 3.962160 2.874622 3.928312 15 H 4.306703 4.212229 5.331280 4.458793 3.884561 16 H 3.546999 3.203587 4.409521 4.134984 3.269825 6 7 8 9 10 6 H 0.000000 7 H 2.438389 0.000000 8 H 3.075742 1.848441 0.000000 9 C 3.060387 4.306706 3.547009 0.000000 10 C 3.805054 4.212236 3.203607 1.504455 0.000000 11 H 3.962153 5.331283 4.409531 1.097684 2.148147 12 H 2.874610 4.458795 4.134995 1.097279 2.146411 13 C 3.928293 3.884557 3.269836 2.514905 1.334211 14 H 4.663671 4.842688 3.481159 2.214569 1.091324 15 H 4.842671 4.326535 3.617505 3.507620 2.120207 16 H 3.481129 3.617489 3.546004 2.778469 2.118069 11 12 13 14 15 11 H 0.000000 12 H 1.764281 0.000000 13 C 3.341775 2.698799 0.000000 14 H 2.450977 3.071762 2.093671 0.000000 15 H 4.235994 3.772300 1.087156 2.438389 0.000000 16 H 3.728558 2.552373 1.087469 3.075742 1.848441 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): 4.7631609 2.9297303 2.0527068 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 222.3287874630 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=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607006612 A.U. after 10 cycles Convg = 0.3231D-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= 1.81D-14 2.23D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 60.37 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 -0.000235846 -0.000605364 0.000629914 2 6 0.000653387 0.000063087 0.000181725 3 1 -0.000040964 -0.000054597 0.000165998 4 1 -0.000087629 -0.000137726 0.000002633 5 6 0.002940655 0.000541371 0.000095243 6 1 -0.000049104 0.000049154 0.000013318 7 1 0.000298286 0.000136002 -0.000013871 8 1 0.000372840 0.000008495 -0.000000906 9 6 0.000235986 -0.000605284 -0.000629905 10 6 -0.000653359 0.000062923 -0.000181737 11 1 0.000040977 -0.000054584 -0.000165995 12 1 0.000087667 -0.000137705 -0.000002637 13 6 -0.002940830 0.000540732 -0.000095249 14 1 0.000049107 0.000049165 -0.000013313 15 1 -0.000298319 0.000135938 0.000013876 16 1 -0.000372851 0.000008396 0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.002940830 RMS 0.000662796 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 = 0.32353 NET REACTION COORDINATE UP TO THIS POINT = 7.76275 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732232 1.166608 0.268641 2 6 0 1.525970 0.004917 -0.264058 3 1 0 1.208001 2.114030 -0.016293 4 1 0 0.707383 1.137514 1.365290 5 6 0 1.653328 -1.173536 0.348166 6 1 0 1.961954 0.135688 -1.256018 7 1 0 2.196414 -1.999809 -0.103688 8 1 0 1.220303 -1.357374 1.328759 9 6 0 -0.732498 1.166444 -0.268634 10 6 0 -1.525975 0.004570 0.264056 11 1 0 -1.208483 2.113756 0.016306 12 1 0 -0.707642 1.137363 -1.365283 13 6 0 -1.653056 -1.173911 -0.348172 14 1 0 -1.961999 0.135238 1.256012 15 1 0 -2.195957 -2.000309 0.103675 16 1 0 -1.219980 -1.357648 -1.328761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504432 0.000000 3 H 1.097795 2.147289 0.000000 4 H 1.097316 2.146540 1.764362 0.000000 5 C 2.516151 1.334087 3.337550 2.696351 0.000000 6 H 2.213503 1.091406 2.453406 3.073900 2.093495 7 H 3.508369 2.119938 4.231816 3.770664 1.087125 8 H 2.780746 2.118096 3.722897 2.547330 1.087597 9 C 1.560159 2.539654 2.174197 2.178027 3.398251 10 C 2.539656 3.097301 3.464541 2.735721 3.391603 11 H 2.174198 3.464540 2.416704 2.538375 4.371085 12 H 2.178026 2.735719 2.538374 3.075439 3.721605 13 C 3.398247 3.391595 4.371081 3.721601 3.378914 14 H 3.049181 3.807036 3.947566 2.853437 3.950653 15 H 4.316349 4.243689 5.341265 4.457240 3.944657 16 H 3.568570 3.245061 4.435111 4.147104 3.331949 6 7 8 9 10 6 H 0.000000 7 H 2.437864 0.000000 8 H 3.075768 1.848626 0.000000 9 C 3.049173 4.316351 3.568578 0.000000 10 C 3.807028 4.243695 3.245078 1.504432 0.000000 11 H 3.947560 5.341267 4.435119 1.097795 2.147289 12 H 2.853426 4.457243 4.147113 1.097316 2.146540 13 C 3.950637 3.944654 3.331959 2.516151 1.334088 14 H 4.659153 4.868224 3.515712 2.213504 1.091406 15 H 4.868211 4.397263 3.685788 3.508369 2.119938 16 H 3.515686 3.685773 3.607963 2.780746 2.118097 11 12 13 14 15 11 H 0.000000 12 H 1.764361 0.000000 13 C 3.337551 2.696351 0.000000 14 H 2.453404 3.073898 2.093496 0.000000 15 H 4.231817 3.770664 1.087125 2.437864 0.000000 16 H 3.722899 2.547333 1.087598 3.075768 1.848626 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): 4.7919721 2.8777202 2.0340648 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 221.9530226019 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=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607465702 A.U. after 10 cycles Convg = 0.4176D-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= 7.36D+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. 16 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= 1.74D-14 2.21D-08. Inverted reduced A of dimension 259 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 -0.000198201 -0.000541385 0.000528565 2 6 0.000551120 0.000003358 0.000160892 3 1 -0.000038034 -0.000053221 0.000140649 4 1 -0.000071413 -0.000118533 -0.000004264 5 6 0.002570960 0.000534736 0.000117569 6 1 -0.000055509 0.000029265 0.000017463 7 1 0.000256648 0.000120832 -0.000008838 8 1 0.000335904 0.000025352 -0.000009808 9 6 0.000198367 -0.000541354 -0.000528601 10 6 -0.000551065 0.000003196 -0.000160890 11 1 0.000038049 -0.000053214 -0.000140655 12 1 0.000071449 -0.000118522 0.000004263 13 6 -0.002571172 0.000534157 -0.000117548 14 1 0.000055528 0.000029276 -0.000017462 15 1 -0.000256683 0.000120784 0.000008848 16 1 -0.000335948 0.000025272 0.000009817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002571172 RMS 0.000580691 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 = 0.32352 NET REACTION COORDINATE UP TO THIS POINT = 8.08627 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729977 1.160549 0.273907 2 6 0 1.531477 0.006264 -0.263146 3 1 0 1.205403 2.111452 -0.000218 4 1 0 0.698170 1.122501 1.370133 5 6 0 1.681295 -1.168816 0.350221 6 1 0 1.956312 0.140853 -1.259508 7 1 0 2.231260 -1.988379 -0.105443 8 1 0 1.260569 -1.356418 1.335545 9 6 0 -0.730241 1.160385 -0.273901 10 6 0 -1.531481 0.005915 0.263145 11 1 0 -1.205884 2.111178 0.000229 12 1 0 -0.698425 1.122351 -1.370127 13 6 0 -1.681025 -1.169197 -0.350226 14 1 0 -1.956354 0.140404 1.259503 15 1 0 -2.230807 -1.988887 0.105432 16 1 0 -1.260251 -1.356702 -1.335548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504394 0.000000 3 H 1.097903 2.146456 0.000000 4 H 1.097347 2.146622 1.764418 0.000000 5 C 2.517294 1.333970 3.333082 2.693861 0.000000 6 H 2.212474 1.091483 2.456204 3.075966 2.093345 7 H 3.509061 2.119709 4.227537 3.768987 1.087095 8 H 2.782755 2.118043 3.716642 2.542150 1.087689 9 C 1.559593 2.539188 2.173971 2.178220 3.410309 10 C 2.539190 3.107843 3.463117 2.728283 3.421915 11 H 2.173972 3.463116 2.411287 2.545495 4.383681 12 H 2.178219 2.728281 2.545493 3.075630 3.724528 13 C 3.410307 3.421909 4.383678 3.724525 3.434505 14 H 3.037840 3.808073 3.933019 2.832535 3.971567 15 H 4.325919 4.274489 5.350840 4.456356 4.004620 16 H 3.589973 3.286558 4.459894 4.159636 3.395558 6 7 8 9 10 6 H 0.000000 7 H 2.437436 0.000000 8 H 3.075740 1.848800 0.000000 9 C 3.037834 4.325920 3.589977 0.000000 10 C 3.808067 4.274493 3.286569 1.504394 0.000000 11 H 3.933014 5.350841 4.459897 1.097904 2.146455 12 H 2.832526 4.456357 4.159641 1.097347 2.146622 13 C 3.971555 4.004617 3.395564 2.517294 1.333970 14 H 4.653426 4.891923 3.548924 2.212474 1.091483 15 H 4.891914 4.467048 3.755384 3.509060 2.119709 16 H 3.548906 3.755373 3.672775 2.782756 2.118044 11 12 13 14 15 11 H 0.000000 12 H 1.764418 0.000000 13 C 3.333083 2.693862 0.000000 14 H 2.456202 3.075965 2.093345 0.000000 15 H 4.227537 3.768988 1.087095 2.437435 0.000000 16 H 3.716645 2.542154 1.087689 3.075741 1.848799 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): 4.8225618 2.8267831 2.0157463 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 221.5888464260 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607865702 A.U. after 10 cycles Convg = 0.5592D-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= 2.41D-11 8.82D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-14 2.23D-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 -0.000158444 -0.000478777 0.000422122 2 6 0.000464234 -0.000054844 0.000138899 3 1 -0.000034067 -0.000050006 0.000113974 4 1 -0.000055170 -0.000098818 -0.000008291 5 6 0.002232260 0.000527039 0.000136935 6 1 -0.000055787 0.000011871 0.000021830 7 1 0.000220175 0.000106464 -0.000002146 8 1 0.000294646 0.000037468 -0.000014266 9 6 0.000158607 -0.000478793 -0.000422201 10 6 -0.000464141 -0.000055020 -0.000138880 11 1 0.000034082 -0.000050006 -0.000113987 12 1 0.000055200 -0.000098818 0.000008293 13 6 -0.002232486 0.000526523 -0.000136898 14 1 0.000055822 0.000011875 -0.000021836 15 1 -0.000220206 0.000106425 0.000002161 16 1 -0.000294724 0.000037416 0.000014293 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232486 RMS 0.000505455 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 = 0.32351 NET REACTION COORDINATE UP TO THIS POINT = 8.40979 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727906 1.154398 0.278618 2 6 0 1.536795 0.007192 -0.262399 3 1 0 1.202779 2.108506 0.014418 4 1 0 0.689974 1.108092 1.374358 5 6 0 1.709349 -1.163629 0.352893 6 1 0 1.949995 0.144601 -1.263335 7 1 0 2.265889 -1.976845 -0.106080 8 1 0 1.301274 -1.353864 1.343096 9 6 0 -0.728168 1.154234 -0.278613 10 6 0 -1.536797 0.006842 0.262398 11 1 0 -1.203259 2.108232 -0.014410 12 1 0 -0.690225 1.107941 -1.374352 13 6 0 -1.709083 -1.164017 -0.352898 14 1 0 -1.950033 0.144153 1.263334 15 1 0 -2.265440 -1.977360 0.106072 16 1 0 -1.300965 -1.354158 -1.343101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504355 0.000000 3 H 1.098011 2.145627 0.000000 4 H 1.097373 2.146639 1.764435 0.000000 5 C 2.518333 1.333860 3.328370 2.691325 0.000000 6 H 2.211519 1.091553 2.459250 3.077888 2.093220 7 H 3.509711 2.119532 4.223128 3.767232 1.087066 8 H 2.784465 2.117914 3.709864 2.536906 1.087758 9 C 1.559056 2.538902 2.173720 2.178433 3.422393 10 C 2.538903 3.118073 3.461758 2.721712 3.451906 11 H 2.173721 3.461757 2.406211 2.552115 4.395825 12 H 2.178432 2.721710 2.552113 3.075770 3.728453 13 C 3.422394 3.451904 4.395824 3.728454 3.490533 14 H 3.026816 3.808488 3.919017 2.812675 3.991274 15 H 4.335643 4.304789 5.360153 4.456797 4.064730 16 H 3.610976 3.327773 4.483485 4.172661 3.460446 6 7 8 9 10 6 H 0.000000 7 H 2.437121 0.000000 8 H 3.075666 1.848972 0.000000 9 C 3.026813 4.335643 3.610974 0.000000 10 C 3.808486 4.304789 3.327774 1.504355 0.000000 11 H 3.919015 5.360153 4.483483 1.098011 2.145626 12 H 2.812670 4.456796 4.172659 1.097373 2.146639 13 C 3.991270 4.064728 3.460447 2.518333 1.333860 14 H 4.646964 4.914053 3.580700 2.211519 1.091554 15 H 4.914050 4.536293 3.826281 3.509710 2.119531 16 H 3.580696 3.826278 3.739961 2.784468 2.117916 11 12 13 14 15 11 H 0.000000 12 H 1.764435 0.000000 13 C 3.328370 2.691326 0.000000 14 H 2.459249 3.077887 2.093220 0.000000 15 H 4.223127 3.767232 1.087066 2.437120 0.000000 16 H 3.709867 2.536910 1.087758 3.075667 1.848972 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): 4.8550423 2.7767250 1.9976331 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 221.2332128481 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608210987 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= 6.17D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.91D-08 2.68D-05. 15 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= 1.62D-14 2.20D-08. Inverted reduced A of dimension 258 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 -0.000119253 -0.000417764 0.000318574 2 6 0.000389560 -0.000109803 0.000118960 3 1 -0.000028940 -0.000044952 0.000087498 4 1 -0.000040073 -0.000079369 -0.000009435 5 6 0.001921165 0.000517134 0.000153257 6 1 -0.000052962 -0.000003333 0.000025552 7 1 0.000187700 0.000093274 0.000004512 8 1 0.000255209 0.000045212 -0.000014574 9 6 0.000119392 -0.000417819 -0.000318687 10 6 -0.000389402 -0.000110027 -0.000118917 11 1 0.000028952 -0.000044960 -0.000087518 12 1 0.000040096 -0.000079381 0.000009438 13 6 -0.001921437 0.000516701 -0.000153222 14 1 0.000053017 -0.000003342 -0.000025570 15 1 -0.000187726 0.000093237 -0.000004494 16 1 -0.000255299 0.000045192 0.000014627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921437 RMS 0.000437020 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 = 0.32349 NET REACTION COORDINATE UP TO THIS POINT = 8.73328 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726091 1.148225 0.282604 2 6 0 1.541875 0.007591 -0.261851 3 1 0 1.200212 2.105187 0.027080 4 1 0 0.683108 1.094664 1.377852 5 6 0 1.737485 -1.157946 0.356356 6 1 0 1.942991 0.146612 -1.267541 7 1 0 2.300306 -1.965256 -0.105307 8 1 0 1.342399 -1.349549 1.351622 9 6 0 -0.726351 1.148058 -0.282600 10 6 0 -1.541875 0.007238 0.261851 11 1 0 -1.200692 2.104912 -0.027076 12 1 0 -0.683355 1.094510 -1.377849 13 6 0 -1.737223 -1.158340 -0.356360 14 1 0 -1.943019 0.146164 1.267543 15 1 0 -2.299861 -1.965779 0.105302 16 1 0 -1.342101 -1.349852 -1.351630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504320 0.000000 3 H 1.098117 2.144790 0.000000 4 H 1.097399 2.146587 1.764409 0.000000 5 C 2.519281 1.333761 3.323420 2.688757 0.000000 6 H 2.210661 1.091619 2.462474 3.079645 2.093118 7 H 3.510326 2.119398 4.218560 3.765395 1.087038 8 H 2.785949 2.117762 3.702679 2.531705 1.087823 9 C 1.558539 2.538887 2.173395 2.178653 3.434590 10 C 2.538888 3.127904 3.460571 2.716340 3.481492 11 H 2.173395 3.460571 2.401515 2.557954 4.407510 12 H 2.178653 2.716338 2.557952 3.075892 3.733830 13 C 3.434594 3.481496 4.407512 3.733835 3.547049 14 H 3.016352 3.808246 3.905948 2.794345 4.009623 15 H 4.345670 4.334505 5.369302 4.459125 4.125019 16 H 3.631601 3.368618 4.505718 4.186550 3.526739 6 7 8 9 10 6 H 0.000000 7 H 2.436893 0.000000 8 H 3.075585 1.849142 0.000000 9 C 3.016354 4.345666 3.631591 0.000000 10 C 3.808249 4.334501 3.368606 1.504320 0.000000 11 H 3.905949 5.369300 4.505710 1.098117 2.144790 12 H 2.794347 4.459122 4.186540 1.097399 2.146586 13 C 4.009630 4.125019 3.526731 2.519281 1.333761 14 H 4.639798 4.934433 3.610845 2.210660 1.091620 15 H 4.934440 4.604986 3.898604 3.510326 2.119398 16 H 3.610860 3.898611 3.809739 2.785952 2.117764 11 12 13 14 15 11 H 0.000000 12 H 1.764409 0.000000 13 C 3.323419 2.688756 0.000000 14 H 2.462475 3.079645 2.093118 0.000000 15 H 4.218557 3.765395 1.087038 2.436892 0.000000 16 H 3.702680 2.531706 1.087824 3.075587 1.849141 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): 4.8893225 2.7275333 1.9796917 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 220.8841261005 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608507051 A.U. after 10 cycles Convg = 0.5515D-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. 15 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= 1.57D-14 2.17D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.57 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 -0.000083879 -0.000360176 0.000225592 2 6 0.000325637 -0.000161553 0.000103891 3 1 -0.000022877 -0.000038313 0.000062868 4 1 -0.000027079 -0.000061162 -0.000008137 5 6 0.001638276 0.000506619 0.000169260 6 1 -0.000050545 -0.000017502 0.000029374 7 1 0.000159082 0.000080946 0.000010179 8 1 0.000221205 0.000051541 -0.000014983 9 6 0.000084000 -0.000360265 -0.000225718 10 6 -0.000325431 -0.000161840 -0.000103824 11 1 0.000022886 -0.000038328 -0.000062893 12 1 0.000027093 -0.000061180 0.000008140 13 6 -0.001638594 0.000506290 -0.000169237 14 1 0.000050618 -0.000017526 -0.000029408 15 1 -0.000159109 0.000080907 -0.000010161 16 1 -0.000221282 0.000051542 0.000015056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001638594 RMS 0.000376290 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 = 0.32347 NET REACTION COORDINATE UP TO THIS POINT = 9.05674 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724591 1.142108 0.285747 2 6 0 1.546616 0.007344 -0.261501 3 1 0 1.197806 2.101513 0.037337 4 1 0 0.677791 1.082567 1.380559 5 6 0 1.765620 -1.151740 0.360802 6 1 0 1.935055 0.146488 -1.272208 7 1 0 2.334326 -1.953721 -0.102871 8 1 0 1.384032 -1.343228 1.361425 9 6 0 -0.724849 1.141940 -0.285745 10 6 0 -1.546612 0.006987 0.261503 11 1 0 -1.198287 2.101236 -0.037337 12 1 0 -0.678035 1.082409 -1.380557 13 6 0 -1.765364 -1.152142 -0.360806 14 1 0 -1.935072 0.146037 1.272215 15 1 0 -2.333885 -1.954252 0.102869 16 1 0 -1.383748 -1.343538 -1.361435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504292 0.000000 3 H 1.098225 2.143949 0.000000 4 H 1.097428 2.146467 1.764344 0.000000 5 C 2.520142 1.333679 3.318237 2.686151 0.000000 6 H 2.209911 1.091684 2.465880 3.081254 2.093042 7 H 3.510901 2.119299 4.213817 3.763472 1.087011 8 H 2.787264 2.117632 3.695149 2.526584 1.087898 9 C 1.558037 2.539183 2.172962 2.178874 3.446945 10 C 2.539183 3.137131 3.459642 2.712403 3.510469 11 H 2.172963 3.459642 2.397256 2.562769 4.418723 12 H 2.178874 2.712401 2.562767 3.076041 3.741016 13 C 3.446953 3.510481 4.418728 3.741027 3.603965 14 H 3.006507 3.807055 3.894064 2.777747 4.026167 15 H 4.356050 4.363360 5.378324 4.463738 4.185272 16 H 3.651950 3.409071 4.526518 4.201721 3.594636 6 7 8 9 10 6 H 0.000000 7 H 2.436728 0.000000 8 H 3.075532 1.849303 0.000000 9 C 3.006513 4.356043 3.651932 0.000000 10 C 3.807064 4.363350 3.409045 1.504292 0.000000 11 H 3.894069 5.378320 4.526504 1.098225 2.143948 12 H 2.777756 4.463730 4.201702 1.097428 2.146467 13 C 4.026188 4.185273 3.594619 2.520142 1.333679 14 H 4.631627 4.952535 3.639000 2.209910 1.091684 15 H 4.952555 4.672743 3.972433 3.510901 2.119298 16 H 3.639037 3.972452 3.882599 2.787267 2.117634 11 12 13 14 15 11 H 0.000000 12 H 1.764344 0.000000 13 C 3.318233 2.686148 0.000000 14 H 2.465883 3.081255 2.093042 0.000000 15 H 4.213814 3.763470 1.087011 2.436727 0.000000 16 H 3.695145 2.526582 1.087898 3.075533 1.849302 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): 4.9252098 2.6793695 1.9619838 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 220.5416102187 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608760351 A.U. after 10 cycles Convg = 0.4147D-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= 8.53D+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= 3.69D-08 2.60D-05. 15 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= 1.53D-14 2.15D-08. Inverted reduced A of dimension 258 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 -0.000054733 -0.000307619 0.000148384 2 6 0.000271277 -0.000210403 0.000095770 3 1 -0.000016591 -0.000030945 0.000041545 4 1 -0.000017127 -0.000045807 -0.000005835 5 6 0.001384293 0.000498153 0.000184052 6 1 -0.000049856 -0.000031057 0.000035157 7 1 0.000134296 0.000069170 0.000014501 8 1 0.000196717 0.000058889 -0.000017762 9 6 0.000054838 -0.000307720 -0.000148490 10 6 -0.000271095 -0.000210717 -0.000095709 11 1 0.000016595 -0.000030962 -0.000041568 12 1 0.000017134 -0.000045819 0.000005835 13 6 -0.001384589 0.000497911 -0.000184025 14 1 0.000049932 -0.000031090 -0.000035205 15 1 -0.000134323 0.000069131 -0.000014488 16 1 -0.000196768 0.000058884 0.000017837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384589 RMS 0.000324096 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 = 0.32343 NET REACTION COORDINATE UP TO THIS POINT = 9.38018 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723432 1.136146 0.288007 2 6 0 1.550830 0.006336 -0.261311 3 1 0 1.195680 2.097524 0.044948 4 1 0 0.674092 1.072065 1.382485 5 6 0 1.793579 -1.144996 0.366412 6 1 0 1.925669 0.143760 -1.277447 7 1 0 2.367523 -1.942414 -0.098611 8 1 0 1.426477 -1.334540 1.372905 9 6 0 -0.723689 1.135976 -0.288007 10 6 0 -1.550824 0.005976 0.261315 11 1 0 -1.196161 2.097244 -0.044952 12 1 0 -0.674333 1.071902 -1.382485 13 6 0 -1.793328 -1.145404 -0.366415 14 1 0 -1.925677 0.143307 1.277458 15 1 0 -2.367087 -1.942953 0.098611 16 1 0 -1.426202 -1.334859 -1.372917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504263 0.000000 3 H 1.098336 2.143127 0.000000 4 H 1.097462 2.146279 1.764263 0.000000 5 C 2.520906 1.333615 3.312817 2.683470 0.000000 6 H 2.209264 1.091752 2.469576 3.082764 2.092992 7 H 3.511415 2.119218 4.208910 3.761441 1.086984 8 H 2.788470 2.117564 3.687249 2.521492 1.087989 9 C 1.557546 2.539731 2.172420 2.179087 3.459441 10 C 2.539732 3.145377 3.458998 2.709948 3.538476 11 H 2.172421 3.458998 2.393530 2.566402 4.429434 12 H 2.179087 2.709947 2.566401 3.076249 3.750183 13 C 3.459453 3.538494 4.429443 3.750198 3.661002 14 H 2.997085 3.804296 3.883414 2.762683 4.040123 15 H 4.366696 4.390825 5.387174 4.470731 4.244949 16 H 3.672255 3.449230 4.545971 4.218620 3.664465 6 7 8 9 10 6 H 0.000000 7 H 2.436598 0.000000 8 H 3.075538 1.849443 0.000000 9 C 2.997095 4.366685 3.672232 0.000000 10 C 3.804310 4.390810 3.449194 1.504263 0.000000 11 H 3.883422 5.387166 4.545954 1.098337 2.143126 12 H 2.762697 4.470718 4.218595 1.097462 2.146278 13 C 4.040156 4.244952 3.664444 2.520906 1.333615 14 H 4.621732 4.967430 3.664707 2.209264 1.091752 15 H 4.967461 4.738716 4.047854 3.511415 2.119218 16 H 3.664760 4.047879 3.959459 2.788472 2.117565 11 12 13 14 15 11 H 0.000000 12 H 1.764263 0.000000 13 C 3.312811 2.683467 0.000000 14 H 2.469581 3.082766 2.092992 0.000000 15 H 4.208904 3.761438 1.086984 2.436598 0.000000 16 H 3.687240 2.521487 1.087989 3.075539 1.849442 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): 4.9623973 2.6326128 1.9446976 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 220.2087527584 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608978910 A.U. after 10 cycles Convg = 0.3232D-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= 7.12D+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= 8.39D+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= 1.49D-14 2.12D-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 -0.000033221 -0.000262586 0.000089141 2 6 0.000224993 -0.000257561 0.000092045 3 1 -0.000010917 -0.000024071 0.000024563 4 1 -0.000010193 -0.000034048 -0.000003888 5 6 0.001169634 0.000496364 0.000199364 6 1 -0.000052679 -0.000044845 0.000045428 7 1 0.000114018 0.000057914 0.000017188 8 1 0.000184474 0.000069168 -0.000027292 9 6 0.000033288 -0.000262667 -0.000089205 10 6 -0.000224876 -0.000257822 -0.000092018 11 1 0.000010917 -0.000024082 -0.000024577 12 1 0.000010196 -0.000034056 0.000003887 13 6 -0.001169824 0.000496139 -0.000199319 14 1 0.000052730 -0.000044868 -0.000045474 15 1 -0.000114038 0.000057880 -0.000017182 16 1 -0.000184502 0.000069142 0.000027340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169824 RMS 0.000283095 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 = 0.32339 NET REACTION COORDINATE UP TO THIS POINT = 9.70357 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722614 1.130439 0.289399 2 6 0 1.554261 0.004473 -0.261272 3 1 0 1.193949 2.093279 0.049852 4 1 0 0.671975 1.063306 1.383674 5 6 0 1.821130 -1.137713 0.373223 6 1 0 1.914120 0.137991 -1.283408 7 1 0 2.399321 -1.931543 -0.092615 8 1 0 1.470140 -1.323124 1.386326 9 6 0 -0.722869 1.130267 -0.289400 10 6 0 -1.554253 0.004109 0.261276 11 1 0 -1.194432 2.092997 -0.049858 12 1 0 -0.672214 1.063141 -1.383675 13 6 0 -1.820881 -1.138129 -0.373225 14 1 0 -1.914123 0.137538 1.283420 15 1 0 -2.398888 -1.932091 0.092616 16 1 0 -1.469868 -1.323452 -1.386337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504219 0.000000 3 H 1.098454 2.142366 0.000000 4 H 1.097501 2.146021 1.764194 0.000000 5 C 2.521562 1.333563 3.307148 2.680682 0.000000 6 H 2.208702 1.091827 2.473738 3.084228 2.092963 7 H 3.511839 2.119134 4.203856 3.759292 1.086957 8 H 2.789626 2.117586 3.678892 2.516370 1.088095 9 C 1.557058 2.540379 2.171791 2.179278 3.471993 10 C 2.540380 3.152129 3.458604 2.708831 3.565039 11 H 2.171791 3.458604 2.390461 2.568804 4.439606 12 H 2.179278 2.708829 2.568803 3.076534 3.761278 13 C 3.472007 3.565060 4.439616 3.761295 3.717718 14 H 2.987693 3.799140 3.873851 2.748636 4.050536 15 H 4.377395 4.416209 5.395731 4.479892 4.303293 16 H 3.692784 3.489199 4.564276 4.237578 3.736472 6 7 8 9 10 6 H 0.000000 7 H 2.436468 0.000000 8 H 3.075623 1.849546 0.000000 9 C 2.987704 4.377382 3.692759 0.000000 10 C 3.799156 4.416190 3.489160 1.504219 0.000000 11 H 3.873859 5.395722 4.564258 1.098454 2.142365 12 H 2.748651 4.479877 4.237551 1.097501 2.146020 13 C 4.050574 4.303296 3.736450 2.521562 1.333563 14 H 4.609127 4.977989 3.687459 2.208701 1.091828 15 H 4.978024 4.801783 4.124791 3.511839 2.119134 16 H 3.687518 4.124817 4.041201 2.789627 2.117586 11 12 13 14 15 11 H 0.000000 12 H 1.764194 0.000000 13 C 3.307141 2.680678 0.000000 14 H 2.473744 3.084229 2.092963 0.000000 15 H 4.203850 3.759289 1.086957 2.436468 0.000000 16 H 3.678881 2.516364 1.088095 3.075623 1.849546 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): 5.0005160 2.5877965 1.9281105 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 219.8913817131 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609171826 A.U. after 10 cycles Convg = 0.3341D-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= 5.67D-05 1.06D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.47D-08 2.50D-05. 15 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= 1.44D-14 2.09D-08. Inverted reduced A of dimension 258 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 -0.000018006 -0.000226186 0.000044814 2 6 0.000188452 -0.000302975 0.000086486 3 1 -0.000006432 -0.000018611 0.000011820 4 1 -0.000004887 -0.000024608 -0.000002679 5 6 0.001000688 0.000503003 0.000215529 6 1 -0.000059936 -0.000059517 0.000062712 7 1 0.000098971 0.000047376 0.000018545 8 1 0.000178461 0.000081799 -0.000049109 9 6 0.000018025 -0.000226236 -0.000044839 10 6 -0.000188373 -0.000303130 -0.000086486 11 1 0.000006428 -0.000018617 -0.000011826 12 1 0.000004887 -0.000024617 0.000002679 13 6 -0.001000778 0.000502735 -0.000215484 14 1 0.000059953 -0.000059516 -0.000062732 15 1 -0.000098981 0.000047345 -0.000018545 16 1 -0.000178474 0.000081755 0.000049114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000778 RMS 0.000254516 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 = 0.32337 NET REACTION COORDINATE UP TO THIS POINT = 10.02694 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722122 1.125030 0.289953 2 6 0 1.556813 0.001749 -0.261433 3 1 0 1.192659 2.088825 0.052120 4 1 0 0.671381 1.056294 1.384166 5 6 0 1.848119 -1.129924 0.381000 6 1 0 1.900188 0.129116 -1.290087 7 1 0 2.429466 -1.921198 -0.085203 8 1 0 1.514952 -1.308954 1.401360 9 6 0 -0.722378 1.124857 -0.289954 10 6 0 -1.556805 0.001383 0.261437 11 1 0 -1.193144 2.088543 -0.052127 12 1 0 -0.671620 1.056128 -1.384167 13 6 0 -1.847870 -1.130349 -0.381002 14 1 0 -1.900191 0.128665 1.290098 15 1 0 -2.429033 -1.921756 0.085204 16 1 0 -1.514680 -1.309295 -1.401369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504159 0.000000 3 H 1.098577 2.141684 0.000000 4 H 1.097543 2.145705 1.764143 0.000000 5 C 2.522097 1.333516 3.301233 2.677798 0.000000 6 H 2.208214 1.091906 2.478422 3.085653 2.092947 7 H 3.512160 2.119034 4.198671 3.757043 1.086934 8 H 2.790713 2.117681 3.670044 2.511236 1.088203 9 C 1.556558 2.541042 2.171086 2.179437 3.484490 10 C 2.541044 3.157215 3.458436 2.708906 3.589938 11 H 2.171087 3.458435 2.388079 2.570005 4.449203 12 H 2.179437 2.708904 2.570004 3.076901 3.774086 13 C 3.484505 3.589959 4.449213 3.774103 3.773723 14 H 2.978181 3.791336 3.865300 2.735385 4.057134 15 H 4.388007 4.439257 5.403935 4.490953 4.359877 16 H 3.713460 3.528790 4.581433 4.258413 3.810174 6 7 8 9 10 6 H 0.000000 7 H 2.436323 0.000000 8 H 3.075766 1.849607 0.000000 9 C 2.978190 4.387994 3.713438 0.000000 10 C 3.791351 4.439238 3.528753 1.504159 0.000000 11 H 3.865307 5.403926 4.581417 1.098578 2.141683 12 H 2.735398 4.490937 4.258388 1.097543 2.145705 13 C 4.057170 4.359878 3.810156 2.522097 1.333515 14 H 4.593500 4.983906 3.707065 2.208214 1.091906 15 H 4.983940 4.861486 4.202715 3.512160 2.119034 16 H 3.707119 4.202737 4.127221 2.790713 2.117681 11 12 13 14 15 11 H 0.000000 12 H 1.764142 0.000000 13 C 3.301225 2.677794 0.000000 14 H 2.478428 3.085655 2.092947 0.000000 15 H 4.198664 3.757039 1.086934 2.436323 0.000000 16 H 3.670032 2.511228 1.088203 3.075766 1.849607 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): 5.0394431 2.5452022 1.9123541 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 219.5932002234 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609345606 A.U. after 10 cycles Convg = 0.3597D-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= 5.55D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.36D-08 2.43D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.06D-11 8.33D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.40D-14 2.05D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 60.78 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 -0.000005973 -0.000194437 0.000010660 2 6 0.000161844 -0.000342038 0.000078686 3 1 -0.000003394 -0.000014825 0.000002401 4 1 -0.000000256 -0.000016124 -0.000002361 5 6 0.000861612 0.000509337 0.000223362 6 1 -0.000067750 -0.000072720 0.000085380 7 1 0.000087190 0.000038081 0.000019329 8 1 0.000171243 0.000092962 -0.000078488 9 6 0.000005961 -0.000194467 -0.000010658 10 6 -0.000161776 -0.000342099 -0.000078691 11 1 0.000003389 -0.000014828 -0.000002401 12 1 0.000000253 -0.000016131 0.000002363 13 6 -0.000861654 0.000509031 -0.000223339 14 1 0.000067748 -0.000072700 -0.000085370 15 1 -0.000087192 0.000038052 -0.000019332 16 1 -0.000171245 0.000092908 0.000078458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861654 RMS 0.000233642 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 = 0.32339 NET REACTION COORDINATE UP TO THIS POINT = 10.35033 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721946 1.119920 0.289698 2 6 0 1.558559 -0.001780 -0.261814 3 1 0 1.191797 2.084194 0.051849 4 1 0 0.672257 1.051002 1.383995 5 6 0 1.874506 -1.121685 0.389436 6 1 0 1.884172 0.117368 -1.297285 7 1 0 2.458056 -1.911351 -0.076698 8 1 0 1.560521 -1.292293 1.417400 9 6 0 -0.722202 1.119747 -0.289699 10 6 0 -1.558551 -0.002148 0.261817 11 1 0 -1.192284 2.083910 -0.051856 12 1 0 -0.672497 1.050835 -1.383996 13 6 0 -1.874256 -1.122118 -0.389438 14 1 0 -1.884177 0.116919 1.297294 15 1 0 -2.457623 -1.911919 0.076697 16 1 0 -1.560245 -1.292647 -1.417406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504093 0.000000 3 H 1.098706 2.141071 0.000000 4 H 1.097591 2.145360 1.764092 0.000000 5 C 2.522526 1.333468 3.295105 2.674905 0.000000 6 H 2.207804 1.091980 2.483536 3.087017 2.092935 7 H 3.512397 2.118921 4.193366 3.754762 1.086916 8 H 2.791718 2.117826 3.660785 2.506224 1.088302 9 C 1.556042 2.541746 2.170301 2.179563 3.496875 10 C 2.541748 3.160785 3.458515 2.710150 3.613243 11 H 2.170302 3.458514 2.386335 2.570035 4.458225 12 H 2.179563 2.710147 2.570034 3.077359 3.788420 13 C 3.496888 3.613262 4.458234 3.788435 3.828819 14 H 2.968693 3.781182 3.857839 2.723120 4.060300 15 H 4.398532 4.460150 5.411821 4.503785 4.414704 16 H 3.734044 3.567727 4.597337 4.280725 3.884768 6 7 8 9 10 6 H 0.000000 7 H 2.436161 0.000000 8 H 3.075940 1.849630 0.000000 9 C 2.968700 4.398519 3.734025 0.000000 10 C 3.781194 4.460133 3.567696 1.504093 0.000000 11 H 3.857844 5.411812 4.597324 1.098707 2.141070 12 H 2.723130 4.503769 4.280704 1.097591 2.145359 13 C 4.060332 4.414705 3.884754 2.522525 1.333468 14 H 4.575183 4.985651 3.723740 2.207803 1.091980 15 H 4.985682 4.918072 4.280993 3.512397 2.118921 16 H 3.723786 4.281010 4.216077 2.791717 2.117825 11 12 13 14 15 11 H 0.000000 12 H 1.764092 0.000000 13 C 3.295097 2.674901 0.000000 14 H 2.483541 3.087018 2.092935 0.000000 15 H 4.193359 3.754759 1.086916 2.436161 0.000000 16 H 3.660773 2.506216 1.088302 3.075940 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): 5.0792143 2.5047851 1.8973681 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 219.3135456115 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609502968 A.U. after 10 cycles Convg = 0.3857D-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 8.18D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D-14 1.98D-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 0.000004129 -0.000163541 -0.000015291 2 6 0.000138927 -0.000373179 0.000072548 3 1 -0.000001734 -0.000012570 -0.000004502 4 1 0.000003607 -0.000008401 -0.000003362 5 6 0.000741185 0.000508926 0.000218846 6 1 -0.000072543 -0.000082317 0.000109676 7 1 0.000076330 0.000030296 0.000019851 8 1 0.000162464 0.000100988 -0.000107395 9 6 -0.000004153 -0.000163561 0.000015310 10 6 -0.000138861 -0.000373181 -0.000072549 11 1 0.000001728 -0.000012571 0.000004505 12 1 -0.000003613 -0.000008406 0.000003365 13 6 -0.000741207 0.000508608 -0.000218844 14 1 0.000072535 -0.000082286 -0.000109644 15 1 -0.000076328 0.000030269 -0.000019856 16 1 -0.000162466 0.000100927 0.000107341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741207 RMS 0.000216652 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 = 0.32342 NET REACTION COORDINATE UP TO THIS POINT = 10.67374 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722071 1.115150 0.288668 2 6 0 1.559493 -0.006095 -0.262380 3 1 0 1.191377 2.079412 0.049081 4 1 0 0.674541 1.047504 1.383193 5 6 0 1.900253 -1.113058 0.398327 6 1 0 1.866236 0.102898 -1.304786 7 1 0 2.485117 -1.902006 -0.067350 8 1 0 1.606622 -1.273361 1.434037 9 6 0 -0.722329 1.114977 -0.288669 10 6 0 -1.559486 -0.006464 0.262383 11 1 0 -1.191865 2.079128 -0.049086 12 1 0 -0.674782 1.047337 -1.383193 13 6 0 -1.900002 -1.113500 -0.398329 14 1 0 -1.866241 0.102451 1.304792 15 1 0 -2.484682 -1.902584 0.067348 16 1 0 -1.606344 -1.273728 -1.434042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504035 0.000000 3 H 1.098840 2.140527 0.000000 4 H 1.097643 2.145023 1.764032 0.000000 5 C 2.522906 1.333424 3.288821 2.672146 0.000000 6 H 2.207456 1.092053 2.488975 3.088308 2.092916 7 H 3.512593 2.118796 4.187960 3.752582 1.086903 8 H 2.792720 2.118022 3.651249 2.501555 1.088399 9 C 1.555510 2.542480 2.169442 2.179661 3.509137 10 C 2.542482 3.162816 3.458847 2.712552 3.634945 11 H 2.169443 3.458846 2.385263 2.568880 4.466702 12 H 2.179661 2.712550 2.568879 3.077916 3.804199 13 C 3.509148 3.634960 4.466709 3.804213 3.882860 14 H 2.959296 3.768749 3.851521 2.711982 4.060250 15 H 4.408965 4.478922 5.419413 4.518314 4.467724 16 H 3.754463 3.605858 4.611989 4.304343 3.959749 6 7 8 9 10 6 H 0.000000 7 H 2.435960 0.000000 8 H 3.076140 1.849624 0.000000 9 C 2.959301 4.408954 3.754448 0.000000 10 C 3.768759 4.478907 3.605834 1.504035 0.000000 11 H 3.851525 5.419405 4.611980 1.098841 2.140526 12 H 2.711989 4.518299 4.304327 1.097643 2.145022 13 C 4.060275 4.467724 3.959739 2.522905 1.333424 14 H 4.554260 4.983467 3.737693 2.207456 1.092053 15 H 4.983492 4.971623 4.359189 3.512593 2.118796 16 H 3.737728 4.359201 4.306858 2.792718 2.118021 11 12 13 14 15 11 H 0.000000 12 H 1.764032 0.000000 13 C 3.288814 2.672142 0.000000 14 H 2.488980 3.088309 2.092916 0.000000 15 H 4.187954 3.752578 1.086903 2.435961 0.000000 16 H 3.651238 2.501547 1.088398 3.076139 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): 5.1196621 2.4665549 1.8831137 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 219.0514200386 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609646579 A.U. after 10 cycles Convg = 0.7859D-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 6.76D-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. 16 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= 1.30D-14 1.94D-08. Inverted reduced A of dimension 259 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 0.000012237 -0.000135954 -0.000035318 2 6 0.000118708 -0.000399664 0.000067890 3 1 -0.000001261 -0.000012105 -0.000009635 4 1 0.000006708 -0.000002206 -0.000006347 5 6 0.000646753 0.000507677 0.000211490 6 1 -0.000076179 -0.000089875 0.000135080 7 1 0.000066871 0.000024199 0.000020767 8 1 0.000154314 0.000108112 -0.000137041 9 6 -0.000012271 -0.000135969 0.000035343 10 6 -0.000118631 -0.000399636 -0.000067882 11 1 0.000001256 -0.000012107 0.000009639 12 1 -0.000006715 -0.000002209 0.000006349 13 6 -0.000646777 0.000507363 -0.000211506 14 1 0.000076173 -0.000089841 -0.000135037 15 1 -0.000066865 0.000024173 -0.000020771 16 1 -0.000154322 0.000108044 0.000136981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646777 RMS 0.000205255 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 = 0.32343 NET REACTION COORDINATE UP TO THIS POINT = 10.99718 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722473 1.110743 0.286910 2 6 0 1.559596 -0.011173 -0.263102 3 1 0 1.191398 2.074495 0.043921 4 1 0 0.678141 1.045793 1.381789 5 6 0 1.925333 -1.104088 0.407489 6 1 0 1.846478 0.085852 -1.312395 7 1 0 2.510642 -1.893177 -0.057367 8 1 0 1.653043 -1.252314 1.450896 9 6 0 -0.722732 1.110569 -0.286910 10 6 0 -1.559588 -0.011544 0.263104 11 1 0 -1.191887 2.074210 -0.043925 12 1 0 -0.678383 1.045626 -1.381789 13 6 0 -1.925080 -1.104539 -0.407491 14 1 0 -1.846485 0.085409 1.312400 15 1 0 -2.510204 -1.893765 0.057364 16 1 0 -1.652763 -1.252694 -1.450900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503989 0.000000 3 H 1.098978 2.140057 0.000000 4 H 1.097699 2.144716 1.763959 0.000000 5 C 2.523269 1.333387 3.282413 2.669595 0.000000 6 H 2.207163 1.092123 2.494679 3.089519 2.092888 7 H 3.512778 2.118668 4.182474 3.750570 1.086894 8 H 2.793718 2.118243 3.641477 2.497300 1.088490 9 C 1.554955 2.543205 2.168523 2.179723 3.521241 10 C 2.543206 3.163258 3.459411 2.716035 3.655020 11 H 2.168524 3.459410 2.384903 2.566574 4.474641 12 H 2.179723 2.716033 2.566573 3.078558 3.821272 13 C 3.521250 3.655032 4.474646 3.821283 3.935717 14 H 2.949998 3.754054 3.846328 2.702015 4.057139 15 H 4.419272 4.495567 5.426705 4.534385 4.518868 16 H 3.774595 3.643005 4.625357 4.329005 4.034658 6 7 8 9 10 6 H 0.000000 7 H 2.435727 0.000000 8 H 3.076343 1.849605 0.000000 9 C 2.950001 4.419263 3.774585 0.000000 10 C 3.754061 4.495555 3.642988 1.503989 0.000000 11 H 3.846330 5.426699 4.625352 1.098978 2.140056 12 H 2.702019 4.534373 4.328993 1.097699 2.144715 13 C 4.057158 4.518867 4.034650 2.523268 1.333386 14 H 4.530732 4.977511 3.749051 2.207163 1.092123 15 H 4.977530 5.022157 4.436893 3.512778 2.118669 16 H 3.749077 4.436901 4.398724 2.793716 2.118242 11 12 13 14 15 11 H 0.000000 12 H 1.763959 0.000000 13 C 3.282407 2.669591 0.000000 14 H 2.494683 3.089520 2.092888 0.000000 15 H 4.182469 3.750566 1.086894 2.435728 0.000000 16 H 3.641467 2.497293 1.088489 3.076342 1.849605 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): 5.1607011 2.4305297 1.8695851 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 218.8069994311 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609780498 A.U. after 10 cycles Convg = 0.9299D-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= 5.20D-05 1.01D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.04D-08 2.22D-05. 17 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= 1.24D-14 1.88D-08. Inverted reduced A of dimension 260 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 0.000018756 -0.000115206 -0.000051962 2 6 0.000107557 -0.000421304 0.000064238 3 1 -0.000001829 -0.000013583 -0.000013511 4 1 0.000009302 0.000001760 -0.000011401 5 6 0.000576536 0.000509519 0.000205224 6 1 -0.000079947 -0.000096343 0.000160725 7 1 0.000059740 0.000020049 0.000022659 8 1 0.000146807 0.000115287 -0.000167357 9 6 -0.000018796 -0.000115220 0.000051979 10 6 -0.000107455 -0.000421275 -0.000064223 11 1 0.000001825 -0.000013586 0.000013514 12 1 -0.000009311 0.000001758 0.000011402 13 6 -0.000576588 0.000509216 -0.000205249 14 1 0.000079949 -0.000096309 -0.000160681 15 1 -0.000059733 0.000020024 -0.000022663 16 1 -0.000146813 0.000115213 0.000167307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576588 RMS 0.000199259 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 = 0.32345 NET REACTION COORDINATE UP TO THIS POINT = 11.32063 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723113 1.106630 0.284504 2 6 0 1.559008 -0.016923 -0.263947 3 1 0 1.191775 2.069433 0.036670 4 1 0 0.682889 1.045612 1.379824 5 6 0 1.949778 -1.094792 0.416737 6 1 0 1.825276 0.066554 -1.319882 7 1 0 2.534834 -1.884796 -0.046864 8 1 0 1.699440 -1.229323 1.467546 9 6 0 -0.723373 1.106455 -0.284503 10 6 0 -1.559001 -0.017296 0.263948 11 1 0 -1.192267 2.069147 -0.036673 12 1 0 -0.683134 1.045444 -1.379823 13 6 0 -1.949524 -1.095251 -0.416738 14 1 0 -1.825283 0.066114 1.319886 15 1 0 -2.534395 -1.885394 0.046861 16 1 0 -1.699159 -1.229719 -1.467550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503958 0.000000 3 H 1.099116 2.139653 0.000000 4 H 1.097756 2.144423 1.763870 0.000000 5 C 2.523579 1.333354 3.275872 2.667185 0.000000 6 H 2.206938 1.092184 2.500617 3.090634 2.092861 7 H 3.512943 2.118563 4.176926 3.748657 1.086887 8 H 2.794545 2.118420 3.631380 2.493271 1.088563 9 C 1.554377 2.543946 2.167549 2.179738 3.533123 10 C 2.543948 3.162381 3.460182 2.720482 3.673673 11 H 2.167550 3.460181 2.385170 2.563259 4.482024 12 H 2.179738 2.720479 2.563258 3.079233 3.839331 13 C 3.533130 3.673681 4.482027 3.839340 3.987385 14 H 2.940919 3.737492 3.842208 2.693313 4.051477 15 H 4.429451 4.510402 5.433700 4.551758 4.568333 16 H 3.794156 3.679020 4.637304 4.354173 4.108952 6 7 8 9 10 6 H 0.000000 7 H 2.435531 0.000000 8 H 3.076506 1.849586 0.000000 9 C 2.940921 4.429443 3.794148 0.000000 10 C 3.737496 4.510393 3.679007 1.503958 0.000000 11 H 3.842209 5.433696 4.637300 1.099116 2.139652 12 H 2.693314 4.551748 4.354164 1.097756 2.144421 13 C 4.051490 4.568332 4.108947 2.523578 1.333354 14 H 4.504992 4.968367 3.758142 2.206939 1.092184 15 H 4.968381 5.070095 4.513771 3.512942 2.118563 16 H 3.758161 4.513776 4.490576 2.794543 2.118419 11 12 13 14 15 11 H 0.000000 12 H 1.763869 0.000000 13 C 3.275867 2.667181 0.000000 14 H 2.500620 3.090634 2.092861 0.000000 15 H 4.176922 3.748654 1.086887 2.435532 0.000000 16 H 3.631372 2.493265 1.088563 3.076506 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): 5.2026576 2.3964958 1.8566975 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 218.5794699790 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609907483 A.U. after 11 cycles Convg = 0.3327D-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= 5.08D-05 9.98D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.93D-08 2.17D-05. 17 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= 1.18D-14 1.82D-08. Inverted reduced A of dimension 260 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 0.000023707 -0.000099714 -0.000064533 2 6 0.000105690 -0.000435371 0.000062591 3 1 -0.000003172 -0.000016198 -0.000016030 4 1 0.000011406 0.000003970 -0.000017221 5 6 0.000515212 0.000509658 0.000195508 6 1 -0.000081511 -0.000099933 0.000183790 7 1 0.000053980 0.000017514 0.000024814 8 1 0.000139236 0.000120259 -0.000192724 9 6 -0.000023747 -0.000099736 0.000064533 10 6 -0.000105566 -0.000435351 -0.000062573 11 1 0.000003169 -0.000016201 0.000016030 12 1 -0.000011415 0.000003968 0.000017222 13 6 -0.000515293 0.000509362 -0.000195522 14 1 0.000081522 -0.000099901 -0.000183747 15 1 -0.000053973 0.000017490 -0.000024816 16 1 -0.000139245 0.000120185 0.000192677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515293 RMS 0.000194591 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 = 0.32348 NET REACTION COORDINATE UP TO THIS POINT = 11.64410 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723943 1.102718 0.281564 2 6 0 1.557918 -0.023239 -0.264832 3 1 0 1.192400 2.064211 0.027718 4 1 0 0.688565 1.046643 1.377370 5 6 0 1.973644 -1.085180 0.425968 6 1 0 1.803060 0.045351 -1.326989 7 1 0 2.557941 -1.876764 -0.035874 8 1 0 1.745583 -1.204547 1.483713 9 6 0 -0.724204 1.102543 -0.281564 10 6 0 -1.557909 -0.023613 0.264833 11 1 0 -1.192894 2.063923 -0.027721 12 1 0 -0.688813 1.046473 -1.377370 13 6 0 -1.973389 -1.085649 -0.425969 14 1 0 -1.803064 0.044916 1.326991 15 1 0 -2.557499 -1.877372 0.035873 16 1 0 -1.745304 -1.204959 -1.483715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503942 0.000000 3 H 1.099254 2.139307 0.000000 4 H 1.097810 2.144119 1.763762 0.000000 5 C 2.523788 1.333323 3.269191 2.664820 0.000000 6 H 2.206799 1.092235 2.506777 3.091640 2.092858 7 H 3.513066 2.118496 4.171334 3.746750 1.086879 8 H 2.795065 2.118518 3.620872 2.489268 1.088616 9 C 1.553783 2.544748 2.166526 2.179702 3.544731 10 C 2.544750 3.160525 3.461132 2.725772 3.691172 11 H 2.166527 3.461132 2.385939 2.559107 4.488836 12 H 2.179702 2.725770 2.559106 3.079896 3.858062 13 C 3.544736 3.691180 4.488839 3.858069 4.037928 14 H 2.932171 3.719508 3.839071 2.685928 4.043820 15 H 4.439500 4.523813 5.440394 4.570165 4.616383 16 H 3.812974 3.713949 4.647797 4.379411 4.182321 6 7 8 9 10 6 H 0.000000 7 H 2.435436 0.000000 8 H 3.076621 1.849580 0.000000 9 C 2.932172 4.439494 3.812967 0.000000 10 C 3.719512 4.523805 3.713938 1.503942 0.000000 11 H 3.839072 5.440390 4.647794 1.099254 2.139307 12 H 2.685929 4.570157 4.379403 1.097810 2.144118 13 C 4.043831 4.616382 4.182317 2.523787 1.333323 14 H 4.477470 4.956674 3.765450 2.206799 1.092235 15 H 4.956685 5.115943 4.589711 3.513065 2.118495 16 H 3.765465 4.589715 4.581695 2.795063 2.118517 11 12 13 14 15 11 H 0.000000 12 H 1.763761 0.000000 13 C 3.269187 2.664816 0.000000 14 H 2.506780 3.091640 2.092858 0.000000 15 H 4.171330 3.746747 1.086879 2.435436 0.000000 16 H 3.620866 2.489263 1.088616 3.076621 1.849580 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): 5.2459350 2.3641691 1.8443367 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 218.3670154640 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610027899 A.U. after 11 cycles Convg = 0.3682D-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 4.72D+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 9.87D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.83D-08 2.10D-05. 17 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= 1.11D-14 1.75D-08. Inverted reduced A of dimension 260 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 0.000026788 -0.000086111 -0.000071666 2 6 0.000107027 -0.000442041 0.000062947 3 1 -0.000004910 -0.000019012 -0.000017058 4 1 0.000012935 0.000005317 -0.000022447 5 6 0.000455495 0.000504975 0.000182612 6 1 -0.000079692 -0.000099908 0.000203677 7 1 0.000048210 0.000015842 0.000026460 8 1 0.000131306 0.000121133 -0.000212214 9 6 -0.000026824 -0.000086149 0.000071646 10 6 -0.000106892 -0.000442043 -0.000062927 11 1 0.000004907 -0.000019015 0.000017055 12 1 -0.000012942 0.000005310 0.000022447 13 6 -0.000455593 0.000504693 -0.000182610 14 1 0.000079713 -0.000099880 -0.000203647 15 1 -0.000048204 0.000015818 -0.000026459 16 1 -0.000131325 0.000121073 0.000212182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504975 RMS 0.000189208 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 = 0.32349 NET REACTION COORDINATE UP TO THIS POINT = 11.96760 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724908 1.098956 0.278230 2 6 0 1.556433 -0.030042 -0.265618 3 1 0 1.193199 2.058825 0.017441 4 1 0 0.694914 1.048657 1.374528 5 6 0 1.996970 -1.075272 0.435169 6 1 0 1.780105 0.022511 -1.333454 7 1 0 2.580106 -1.869005 -0.024429 8 1 0 1.791422 -1.178164 1.499285 9 6 0 -0.725171 1.098779 -0.278231 10 6 0 -1.556422 -0.030419 0.265619 11 1 0 -1.193696 2.058535 -0.017447 12 1 0 -0.695164 1.048483 -1.374530 13 6 0 -1.996716 -1.075751 -0.435169 14 1 0 -1.780103 0.022079 1.333456 15 1 0 -2.579662 -1.869622 0.024431 16 1 0 -1.791148 -1.178593 -1.499286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503941 0.000000 3 H 1.099389 2.139025 0.000000 4 H 1.097862 2.143802 1.763636 0.000000 5 C 2.523894 1.333297 3.262378 2.662484 0.000000 6 H 2.206740 1.092276 2.513156 3.092537 2.092890 7 H 3.513140 2.118458 4.165706 3.744834 1.086871 8 H 2.795301 2.118558 3.609963 2.485282 1.088660 9 C 1.553183 2.545606 2.165468 2.179625 3.556049 10 C 2.545607 3.157860 3.462217 2.731776 3.707703 11 H 2.165469 3.462217 2.387150 2.554269 4.495103 12 H 2.179625 2.731774 2.554269 3.080525 3.877233 13 C 3.556055 3.707711 4.495106 3.877239 4.087422 14 H 2.923739 3.700301 3.836764 2.679787 4.034524 15 H 4.449389 4.536019 5.446763 4.589332 4.663182 16 H 3.831100 3.747986 4.657001 4.404538 4.254718 6 7 8 9 10 6 H 0.000000 7 H 2.435442 0.000000 8 H 3.076713 1.849591 0.000000 9 C 2.923740 4.449383 3.831093 0.000000 10 C 3.700304 4.536011 3.747975 1.503941 0.000000 11 H 3.836764 5.446760 4.656997 1.099389 2.139024 12 H 2.679789 4.589325 4.404530 1.097862 2.143801 13 C 4.034535 4.663181 4.254713 2.523894 1.333297 14 H 4.448314 4.942821 3.771455 2.206740 1.092276 15 H 4.942832 5.160000 4.664728 3.513140 2.118458 16 H 3.771472 4.664733 4.671855 2.795300 2.118558 11 12 13 14 15 11 H 0.000000 12 H 1.763636 0.000000 13 C 3.262374 2.662482 0.000000 14 H 2.513158 3.092537 2.092889 0.000000 15 H 4.165702 3.744832 1.086871 2.435442 0.000000 16 H 3.609957 2.485279 1.088660 3.076713 1.849591 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): 5.2907546 2.3333553 1.8324167 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 218.1679013034 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610141337 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. 17 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= 1.03D-14 1.67D-08. Inverted reduced A of dimension 260 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 0.000028281 -0.000073860 -0.000074050 2 6 0.000109440 -0.000442379 0.000066051 3 1 -0.000006669 -0.000021625 -0.000016874 4 1 0.000013951 0.000006109 -0.000026606 5 6 0.000399370 0.000496998 0.000169315 6 1 -0.000075860 -0.000097689 0.000221142 7 1 0.000042441 0.000014643 0.000027805 8 1 0.000122133 0.000117999 -0.000229329 9 6 -0.000028307 -0.000073914 0.000074013 10 6 -0.000109303 -0.000442412 -0.000066025 11 1 0.000006666 -0.000021625 0.000016869 12 1 -0.000013955 0.000006097 0.000026603 13 6 -0.000399481 0.000496748 -0.000169305 14 1 0.000075890 -0.000097668 -0.000221138 15 1 -0.000042437 0.000014620 -0.000027802 16 1 -0.000122161 0.000117959 0.000229330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496998 RMS 0.000183601 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 = 0.32351 NET REACTION COORDINATE UP TO THIS POINT = 12.29110 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725952 1.095297 0.274645 2 6 0 1.554648 -0.037259 -0.266156 3 1 0 1.194113 2.053269 0.006206 4 1 0 0.701683 1.051452 1.371413 5 6 0 2.019831 -1.065087 0.444340 6 1 0 1.756647 -0.001720 -1.339033 7 1 0 2.601499 -1.861424 -0.012585 8 1 0 1.836922 -1.150427 1.514164 9 6 0 -0.726216 1.095117 -0.274649 10 6 0 -1.554635 -0.037638 0.266157 11 1 0 -1.194612 2.052975 -0.006216 12 1 0 -0.701937 1.051272 -1.371417 13 6 0 -2.019578 -1.065576 -0.444338 14 1 0 -1.756636 -0.002148 1.339035 15 1 0 -2.601054 -1.862051 0.012592 16 1 0 -1.836656 -1.150871 -1.514162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503956 0.000000 3 H 1.099520 2.138801 0.000000 4 H 1.097912 2.143472 1.763495 0.000000 5 C 2.523920 1.333278 3.255443 2.660209 0.000000 6 H 2.206747 1.092305 2.519740 3.093321 2.092949 7 H 3.513171 2.118437 4.160037 3.742939 1.086863 8 H 2.795341 2.118576 3.598722 2.481414 1.088697 9 C 1.552583 2.546504 2.164393 2.179523 3.567099 10 C 2.546505 3.154520 3.463391 2.738371 3.723466 11 H 2.164393 3.463391 2.388758 2.548891 4.500884 12 H 2.179524 2.738370 2.548891 3.081114 3.896661 13 C 3.567105 3.723476 4.500887 3.896668 4.136009 14 H 2.915572 3.680010 3.835113 2.674782 4.023931 15 H 4.459097 4.547243 5.452803 4.609010 4.708942 16 H 3.848644 3.781348 4.665147 4.429440 4.326151 6 7 8 9 10 6 H 0.000000 7 H 2.435516 0.000000 8 H 3.076801 1.849610 0.000000 9 C 2.915574 4.459091 3.848635 0.000000 10 C 3.680016 4.547234 3.781332 1.503956 0.000000 11 H 3.835115 5.452799 4.665140 1.099520 2.138800 12 H 2.674785 4.609003 4.429431 1.097912 2.143471 13 C 4.023947 4.708942 4.326143 2.523920 1.333278 14 H 4.417603 4.927183 3.776622 2.206747 1.092305 15 H 4.927198 5.202614 4.738856 3.513171 2.118436 16 H 3.776645 4.738864 4.760875 2.795342 2.118576 11 12 13 14 15 11 H 0.000000 12 H 1.763494 0.000000 13 C 3.255438 2.660207 0.000000 14 H 2.519743 3.093321 2.092949 0.000000 15 H 4.160032 3.742937 1.086863 2.435515 0.000000 16 H 3.598716 2.481411 1.088697 3.076801 1.849610 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): 5.3373338 2.3038505 1.8208342 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 217.9800947989 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610247249 A.U. after 11 cycles Convg = 0.3676D-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. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.46D-11 6.50D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 9.56D-15 1.60D-08. Inverted reduced A of dimension 261 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 0.000028467 -0.000063211 -0.000072267 2 6 0.000113841 -0.000436050 0.000072032 3 1 -0.000008197 -0.000023809 -0.000015716 4 1 0.000014444 0.000006330 -0.000029573 5 6 0.000345097 0.000485466 0.000153731 6 1 -0.000070541 -0.000094053 0.000235876 7 1 0.000037404 0.000013795 0.000028857 8 1 0.000110400 0.000111716 -0.000244252 9 6 -0.000028480 -0.000063272 0.000072223 10 6 -0.000113710 -0.000436112 -0.000072002 11 1 0.000008194 -0.000023805 0.000015709 12 1 -0.000014447 0.000006317 0.000029566 13 6 -0.000345213 0.000485264 -0.000153717 14 1 0.000070575 -0.000094037 -0.000235896 15 1 -0.000037403 0.000013773 -0.000028854 16 1 -0.000110433 0.000111689 0.000244283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485466 RMS 0.000177353 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 = 0.32352 NET REACTION COORDINATE UP TO THIS POINT = 12.61462 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727029 1.091682 0.270932 2 6 0 1.552675 -0.044814 -0.266334 3 1 0 1.195088 2.047528 -0.005660 4 1 0 0.708666 1.054821 1.368122 5 6 0 2.042322 -1.054631 0.453471 6 1 0 1.732947 -0.027099 -1.343534 7 1 0 2.622359 -1.853899 -0.000383 8 1 0 1.882001 -1.121590 1.528247 9 6 0 -0.727293 1.091500 -0.270938 10 6 0 -1.552659 -0.045196 0.266335 11 1 0 -1.195589 2.047232 0.005646 12 1 0 -0.708921 1.054636 -1.368128 13 6 0 -2.042072 -1.055130 -0.453466 14 1 0 -1.732926 -0.027524 1.343536 15 1 0 -2.621913 -1.854536 0.000394 16 1 0 -1.881744 -1.122050 -1.528244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503985 0.000000 3 H 1.099647 2.138625 0.000000 4 H 1.097963 2.143128 1.763335 0.000000 5 C 2.523882 1.333268 3.248384 2.658010 0.000000 6 H 2.206817 1.092324 2.526515 3.093991 2.093027 7 H 3.513166 2.118429 4.154307 3.741081 1.086856 8 H 2.795242 2.118590 3.587204 2.477725 1.088729 9 C 1.551990 2.547447 2.163310 2.179413 3.577907 10 C 2.547448 3.150689 3.464619 2.745462 3.738699 11 H 2.163310 3.464619 2.390704 2.543109 4.506237 12 H 2.179413 2.745462 2.543109 3.081658 3.916194 13 C 3.577914 3.738711 4.506242 3.916201 4.183875 14 H 2.907659 3.658846 3.833985 2.670851 4.012439 15 H 4.468647 4.557787 5.458538 4.629017 4.753969 16 H 3.865662 3.814196 4.672407 4.453979 4.396594 6 7 8 9 10 6 H 0.000000 7 H 2.435632 0.000000 8 H 3.076890 1.849627 0.000000 9 C 2.907663 4.468640 3.865650 0.000000 10 C 3.658854 4.557776 3.814176 1.503984 0.000000 11 H 3.833987 5.458534 4.672398 1.099647 2.138624 12 H 2.670857 4.629010 4.453967 1.097963 2.143127 13 C 4.012460 4.753970 4.396584 2.523882 1.333268 14 H 4.385501 4.910221 3.781374 2.206817 1.092324 15 H 4.910242 5.244272 4.812150 3.513166 2.118429 16 H 3.781406 4.812162 4.848496 2.795242 2.118590 11 12 13 14 15 11 H 0.000000 12 H 1.763335 0.000000 13 C 3.248379 2.658008 0.000000 14 H 2.526518 3.093991 2.093027 0.000000 15 H 4.154302 3.741079 1.086856 2.435631 0.000000 16 H 3.587196 2.477723 1.088729 3.076890 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): 5.3859766 2.2754182 1.8094717 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 217.8013244224 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 3163 IAlg= 4 N= 110 NDim= 110 NE2= 8169935 trying DSYEV. SCF Done: E(RB3LYP) = -234.610344525 A.U. after 11 cycles Convg = 0.3461D-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 2.00D-05. 18 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= 8.84D-15 1.50D-08. Inverted reduced A of dimension 261 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 0.000027329 -0.000053680 -0.000066128 2 6 0.000119942 -0.000423463 0.000080110 3 1 -0.000009396 -0.000025308 -0.000013595 4 1 0.000014149 0.000005776 -0.000031580 5 6 0.000287804 0.000468452 0.000133217 6 1 -0.000063006 -0.000088433 0.000247391 7 1 0.000033008 0.000013194 0.000029109 8 1 0.000097042 0.000103618 -0.000255524 9 6 -0.000027333 -0.000053734 0.000066084 10 6 -0.000119826 -0.000423529 -0.000080082 11 1 0.000009394 -0.000025300 0.000013588 12 1 -0.000014151 0.000005767 0.000031567 13 6 -0.000287912 0.000468293 -0.000133199 14 1 0.000063036 -0.000088420 -0.000247420 15 1 -0.000033010 0.000013175 -0.000029107 16 1 -0.000097071 0.000103592 0.000255565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468452 RMS 0.000169660 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 = 0.32352 NET REACTION COORDINATE UP TO THIS POINT = 12.93814 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728095 1.088056 0.267207 2 6 0 1.550606 -0.052641 -0.266062 3 1 0 1.196082 2.041593 -0.017829 4 1 0 0.715657 1.058545 1.364754 5 6 0 2.064532 -1.043912 0.462542 6 1 0 1.709214 -0.053409 -1.346817 7 1 0 2.642906 -1.846313 0.012123 8 1 0 1.926650 -1.091839 1.541470 9 6 0 -0.728359 1.087871 -0.267216 10 6 0 -1.550588 -0.053023 0.266063 11 1 0 -1.196584 2.041295 0.017810 12 1 0 -0.715914 1.058353 -1.364762 13 6 0 -2.064284 -1.044419 -0.462534 14 1 0 -1.709184 -0.053828 1.346819 15 1 0 -2.642460 -1.846958 -0.012107 16 1 0 -1.926402 -1.092315 -1.541463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504024 0.000000 3 H 1.099769 2.138486 0.000000 4 H 1.098013 2.142763 1.763158 0.000000 5 C 2.523788 1.333267 3.241188 2.655894 0.000000 6 H 2.206946 1.092331 2.533485 3.094545 2.093114 7 H 3.513131 2.118435 4.148495 3.739265 1.086849 8 H 2.795035 2.118611 3.575408 2.474245 1.088758 9 C 1.551408 2.548421 2.162233 2.179304 3.588493 10 C 2.548422 3.146516 3.465863 2.752920 3.753606 11 H 2.162234 3.465863 2.392932 2.537069 4.511227 12 H 2.179305 2.752920 2.537069 3.082151 3.935663 13 C 3.588502 3.753619 4.511232 3.935671 4.231180 14 H 2.899964 3.636980 3.833227 2.667874 4.000393 15 H 4.478053 4.567918 5.463997 4.649154 4.798536 16 H 3.882224 3.846708 4.678969 4.478032 4.466088 6 7 8 9 10 6 H 0.000000 7 H 2.435775 0.000000 8 H 3.076982 1.849636 0.000000 9 C 2.899969 4.478046 3.882211 0.000000 10 C 3.636989 4.567906 3.846685 1.504024 0.000000 11 H 3.833231 5.463993 4.678960 1.099769 2.138485 12 H 2.667880 4.649147 4.478020 1.098013 2.142762 13 C 4.000418 4.798538 4.466076 2.523788 1.333267 14 H 4.352140 4.892352 3.786113 2.206945 1.092331 15 H 4.892375 5.285422 4.884729 3.513130 2.118434 16 H 3.786148 4.884744 4.934622 2.795036 2.118612 11 12 13 14 15 11 H 0.000000 12 H 1.763158 0.000000 13 C 3.241182 2.655893 0.000000 14 H 2.533489 3.094545 2.093114 0.000000 15 H 4.148489 3.739263 1.086849 2.435774 0.000000 16 H 3.575400 2.474243 1.088758 3.076982 1.849636 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): 5.4370099 2.2478606 1.7982360 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 217.6298994255 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=19757893. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610431982 A.U. after 11 cycles Convg = 0.3285D-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. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.29D-11 5.77D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 8.12D-15 1.41D-08. Inverted reduced A of dimension 261 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 0.000025031 -0.000045315 -0.000056619 2 6 0.000127345 -0.000406307 0.000088853 3 1 -0.000010133 -0.000025939 -0.000010750 4 1 0.000013024 0.000004569 -0.000032731 5 6 0.000228218 0.000446174 0.000109669 6 1 -0.000053501 -0.000080895 0.000255911 7 1 0.000028732 0.000012764 0.000028290 8 1 0.000083769 0.000095072 -0.000264593 9 6 -0.000025035 -0.000045353 0.000056578 10 6 -0.000127237 -0.000406334 -0.000088824 11 1 0.000010132 -0.000025929 0.000010744 12 1 -0.000013024 0.000004564 0.000032717 13 6 -0.000228316 0.000446022 -0.000109649 14 1 0.000053520 -0.000080877 -0.000255912 15 1 -0.000028735 0.000012746 -0.000028286 16 1 -0.000083790 0.000095039 0.000264601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446174 RMS 0.000161131 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 = 0.32352 NET REACTION COORDINATE UP TO THIS POINT = 13.26166 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729110 1.084365 0.263584 2 6 0 1.548508 -0.060673 -0.265290 3 1 0 1.197066 2.035464 -0.029975 4 1 0 0.722461 1.062397 1.361406 5 6 0 2.086544 -1.032936 0.471491 6 1 0 1.685582 -0.080445 -1.348806 7 1 0 2.663304 -1.838568 0.024798 8 1 0 1.970976 -1.061299 1.553753 9 6 0 -0.729375 1.084180 -0.263595 10 6 0 -1.548488 -0.061056 0.265291 11 1 0 -1.197569 2.035165 0.029952 12 1 0 -0.722720 1.062200 -1.361417 13 6 0 -2.086296 -1.033452 -0.471480 14 1 0 -1.685547 -0.080856 1.348808 15 1 0 -2.662857 -1.839221 -0.024778 16 1 0 -1.970732 -1.061793 -1.553743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504073 0.000000 3 H 1.099886 2.138382 0.000000 4 H 1.098062 2.142377 1.762966 0.000000 5 C 2.523651 1.333275 3.233839 2.653882 0.000000 6 H 2.207130 1.092331 2.540675 3.094986 2.093201 7 H 3.513070 2.118450 4.142581 3.737511 1.086844 8 H 2.794752 2.118643 3.563295 2.471006 1.088784 9 C 1.550837 2.549400 2.161179 2.179204 3.598878 10 C 2.549401 3.142117 3.467080 2.760584 3.768358 11 H 2.161179 3.467080 2.395385 2.530921 4.515927 12 H 2.179204 2.760583 2.530921 3.082582 3.954885 13 C 3.598886 3.768370 4.515932 3.954892 4.278059 14 H 2.892408 3.614531 3.832664 2.665650 3.988084 15 H 4.487310 4.577846 5.469206 4.669183 4.842849 16 H 3.898438 3.879098 4.685062 4.501506 4.534743 6 7 8 9 10 6 H 0.000000 7 H 2.435924 0.000000 8 H 3.077072 1.849640 0.000000 9 C 2.892412 4.487304 3.898426 0.000000 10 C 3.614539 4.577835 3.879078 1.504072 0.000000 11 H 3.832667 5.469202 4.685054 1.099886 2.138381 12 H 2.665655 4.669177 4.501496 1.098062 2.142377 13 C 3.988105 4.842851 4.534732 2.523651 1.333275 14 H 4.317596 4.873917 3.791231 2.207129 1.092331 15 H 4.873937 5.326392 4.956746 3.513070 2.118449 16 H 3.791263 4.956759 5.019321 2.794753 2.118643 11 12 13 14 15 11 H 0.000000 12 H 1.762966 0.000000 13 C 3.233833 2.653881 0.000000 14 H 2.540679 3.094986 2.093201 0.000000 15 H 4.142575 3.737510 1.086844 2.435923 0.000000 16 H 3.563287 2.471006 1.088784 3.077072 1.849639 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): 5.4907555 2.2210189 1.7870531 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 217.4645809900 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=19758185. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610509111 A.U. after 11 cycles Convg = 0.3194D-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= 5.95D+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 3.58D-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. 17 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= 7.51D-15 1.33D-08. Inverted reduced A of dimension 260 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 0.000022207 -0.000038539 -0.000046125 2 6 0.000135866 -0.000386962 0.000096090 3 1 -0.000010323 -0.000025681 -0.000007734 4 1 0.000011422 0.000003339 -0.000032986 5 6 0.000171482 0.000421297 0.000085917 6 1 -0.000043039 -0.000072017 0.000261843 7 1 0.000024477 0.000012349 0.000026607 8 1 0.000069901 0.000086306 -0.000273064 9 6 -0.000022213 -0.000038561 0.000046085 10 6 -0.000135745 -0.000386921 -0.000096051 11 1 0.000010322 -0.000025668 0.000007730 12 1 -0.000011422 0.000003334 0.000032969 13 6 -0.000171587 0.000421119 -0.000085903 14 1 0.000043046 -0.000071992 -0.000261785 15 1 -0.000024480 0.000012333 -0.000026600 16 1 -0.000069913 0.000086266 0.000273005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421297 RMS 0.000152984 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 = 0.32352 NET REACTION COORDINATE UP TO THIS POINT = 13.58518 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730058 1.080552 0.260118 2 6 0 1.546473 -0.068851 -0.264044 3 1 0 1.198007 2.029135 -0.041884 4 1 0 0.728976 1.066182 1.358130 5 6 0 2.108462 -1.021706 0.480202 6 1 0 1.662241 -0.107979 -1.349509 7 1 0 2.683747 -1.830567 0.037471 8 1 0 2.015018 -1.030089 1.564955 9 6 0 -0.730323 1.080366 -0.260133 10 6 0 -1.546452 -0.069233 0.264045 11 1 0 -1.198510 2.028836 0.041854 12 1 0 -0.729237 1.065981 -1.358145 13 6 0 -2.108214 -1.022232 -0.480188 14 1 0 -1.662205 -0.108378 1.349510 15 1 0 -2.683298 -1.831229 -0.037445 16 1 0 -2.014775 -1.030604 -1.564941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504130 0.000000 3 H 1.099996 2.138300 0.000000 4 H 1.098106 2.141973 1.762755 0.000000 5 C 2.523475 1.333292 3.226319 2.651984 0.000000 6 H 2.207367 1.092322 2.548068 3.095310 2.093287 7 H 3.512988 2.118477 4.136546 3.735830 1.086839 8 H 2.794375 2.118667 3.550815 2.468003 1.088803 9 C 1.550282 2.550395 2.160151 2.179112 3.609086 10 C 2.550396 3.137685 3.468256 2.768350 3.783164 11 H 2.160152 3.468255 2.397980 2.524774 4.520401 12 H 2.179112 2.768349 2.524773 3.082942 3.973725 13 C 3.609091 3.783172 4.520404 3.973730 4.324662 14 H 2.885005 3.591759 3.832200 2.664097 3.975902 15 H 4.496444 4.587841 5.474208 4.688948 4.887151 16 H 3.914324 3.911495 4.690808 4.524271 4.602583 6 7 8 9 10 6 H 0.000000 7 H 2.436082 0.000000 8 H 3.077147 1.849640 0.000000 9 C 2.885007 4.496440 3.914316 0.000000 10 C 3.591764 4.587834 3.911481 1.504130 0.000000 11 H 3.832201 5.474206 4.690802 1.099996 2.138299 12 H 2.664099 4.688943 4.524263 1.098106 2.141973 13 C 3.975916 4.887153 4.602577 2.523475 1.333292 14 H 4.282131 4.855376 3.797096 2.207367 1.092322 15 H 4.855390 5.367568 5.028289 3.512988 2.118477 16 H 3.797117 5.028297 5.102498 2.794375 2.118667 11 12 13 14 15 11 H 0.000000 12 H 1.762755 0.000000 13 C 3.226315 2.651984 0.000000 14 H 2.548070 3.095310 2.093286 0.000000 15 H 4.136542 3.735830 1.086839 2.436081 0.000000 16 H 3.550810 2.468003 1.088802 3.077147 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): 5.5475771 2.1947071 1.7758348 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 217.3036127436 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=19758185. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610575687 A.U. after 11 cycles Convg = 0.3133D-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= 3.82D-02 3.50D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.18D-05 8.84D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.33D-08 1.98D-05. 17 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= 6.94D-15 1.24D-08. Inverted reduced A of dimension 260 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 0.000019319 -0.000032752 -0.000035762 2 6 0.000145705 -0.000366162 0.000101260 3 1 -0.000010136 -0.000024687 -0.000004833 4 1 0.000009565 0.000002444 -0.000032494 5 6 0.000117347 0.000394962 0.000060844 6 1 -0.000031983 -0.000061782 0.000264237 7 1 0.000020365 0.000011783 0.000024211 8 1 0.000054071 0.000076262 -0.000278871 9 6 -0.000019324 -0.000032767 0.000035725 10 6 -0.000145560 -0.000366070 -0.000101210 11 1 0.000010134 -0.000024671 0.000004831 12 1 -0.000009565 0.000002438 0.000032474 13 6 -0.000117475 0.000394763 -0.000060840 14 1 0.000031986 -0.000061755 -0.000264123 15 1 -0.000020369 0.000011770 -0.000024201 16 1 -0.000054080 0.000076224 0.000278752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394962 RMS 0.000145166 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 = 0.32352 NET REACTION COORDINATE UP TO THIS POINT = 13.90870 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730928 1.076531 0.256852 2 6 0 1.544662 -0.077099 -0.262366 3 1 0 1.198853 2.022591 -0.053371 4 1 0 0.735125 1.069701 1.354967 5 6 0 2.130425 -1.010217 0.488571 6 1 0 1.639578 -0.135692 -1.348957 7 1 0 2.704547 -1.822161 0.050011 8 1 0 2.058661 -0.998409 1.574948 9 6 0 -0.731193 1.076344 -0.256870 10 6 0 -1.544641 -0.077479 0.262367 11 1 0 -1.199356 2.022292 0.053334 12 1 0 -0.735388 1.069493 -1.354985 13 6 0 -2.130177 -1.010753 -0.488553 14 1 0 -1.639541 -0.136079 1.348959 15 1 0 -2.704097 -1.822831 -0.049979 16 1 0 -2.058419 -0.998944 -1.574931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504199 0.000000 3 H 1.100100 2.138214 0.000000 4 H 1.098144 2.141557 1.762514 0.000000 5 C 2.523253 1.333316 3.218610 2.650201 0.000000 6 H 2.207658 1.092302 2.555576 3.095515 2.093378 7 H 3.512887 2.118526 4.130365 3.734220 1.086832 8 H 2.793856 2.118662 3.537956 2.465201 1.088809 9 C 1.549744 2.551466 2.159137 2.179025 3.619154 10 C 2.551467 3.133550 3.469401 2.776172 3.798326 11 H 2.159138 3.469401 2.400581 2.518708 4.524708 12 H 2.179025 2.776170 2.518707 3.083220 3.992089 13 C 3.619157 3.798329 4.524709 3.992093 4.371212 14 H 2.877889 3.569173 3.831822 2.663264 3.964471 15 H 4.505535 4.598330 5.479078 4.708382 4.931833 16 H 3.929820 3.943960 4.696237 4.546150 4.669538 6 7 8 9 10 6 H 0.000000 7 H 2.436277 0.000000 8 H 3.077196 1.849641 0.000000 9 C 2.877888 4.505532 3.929815 0.000000 10 C 3.569174 4.598326 3.943954 1.504198 0.000000 11 H 3.831822 5.479077 4.696234 1.100100 2.138213 12 H 2.663263 4.708378 4.546146 1.098144 2.141556 13 C 3.964477 4.931834 4.669535 2.523253 1.333316 14 H 4.246336 4.837483 3.804127 2.207658 1.092302 15 H 4.837489 5.409568 5.099405 3.512886 2.118526 16 H 3.804136 5.099408 5.183830 2.793857 2.118662 11 12 13 14 15 11 H 0.000000 12 H 1.762514 0.000000 13 C 3.218607 2.650201 0.000000 14 H 2.555576 3.095515 2.093377 0.000000 15 H 4.130363 3.734220 1.086832 2.436276 0.000000 16 H 3.537953 2.465202 1.088809 3.077195 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): 5.6079500 2.1686556 1.7644516 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 217.1440225819 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=19758185. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610630793 A.U. after 11 cycles Convg = 0.3037D-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= 6.06D+00 6.73D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.70D-02 3.42D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.05D-05 8.62D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.26D-08 1.94D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-11 4.88D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.49D-15 1.17D-08. Inverted reduced A of dimension 260 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 0.000016208 -0.000026553 -0.000024433 2 6 0.000157131 -0.000341707 0.000106193 3 1 -0.000009665 -0.000022837 -0.000001909 4 1 0.000007265 0.000001674 -0.000030945 5 6 0.000058947 0.000364821 0.000031335 6 1 -0.000020175 -0.000050008 0.000260560 7 1 0.000016074 0.000010893 0.000020700 8 1 0.000036696 0.000063773 -0.000278081 9 6 -0.000016206 -0.000026569 0.000024403 10 6 -0.000156975 -0.000341623 -0.000106140 11 1 0.000009662 -0.000022818 0.000001908 12 1 -0.000007267 0.000001669 0.000030921 13 6 -0.000059092 0.000364648 -0.000031342 14 1 0.000020182 -0.000049991 -0.000260435 15 1 -0.000016080 0.000010882 -0.000020689 16 1 -0.000036705 0.000063747 0.000277954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364821 RMS 0.000136571 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 = 0.32351 NET REACTION COORDINATE UP TO THIS POINT = 14.23221 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731672 1.072179 0.253935 2 6 0 1.543323 -0.085297 -0.260196 3 1 0 1.199529 2.015824 -0.063994 4 1 0 0.740628 1.072619 1.352072 5 6 0 2.152615 -0.998466 0.496574 6 1 0 1.618204 -0.163089 -1.347112 7 1 0 2.726157 -1.813111 0.062307 8 1 0 2.101716 -0.966631 1.583720 9 6 0 -0.731938 1.071991 -0.253957 10 6 0 -1.543301 -0.085676 0.260197 11 1 0 -1.200032 2.015526 0.063951 12 1 0 -0.740893 1.072405 -1.352094 13 6 0 -2.152368 -0.999011 -0.496553 14 1 0 -1.618162 -0.163465 1.347115 15 1 0 -2.725708 -1.813789 -0.062268 16 1 0 -2.101479 -0.967186 -1.583699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504280 0.000000 3 H 1.100198 2.138083 0.000000 4 H 1.098173 2.141143 1.762234 0.000000 5 C 2.522999 1.333347 3.210694 2.648580 0.000000 6 H 2.207981 1.092267 2.563073 3.095595 2.093473 7 H 3.512776 2.118595 4.123990 3.732728 1.086824 8 H 2.793223 2.118626 3.524761 2.462674 1.088802 9 C 1.549229 2.552679 2.158118 2.178940 3.629151 10 C 2.552680 3.130185 3.470522 2.783913 3.814296 11 H 2.158119 3.470522 2.402970 2.512865 4.528967 12 H 2.178940 2.783911 2.512863 3.083410 4.009796 13 C 3.629153 3.814298 4.528968 4.009800 4.418051 14 H 2.871164 3.547471 3.831438 2.663047 3.954669 15 H 4.514674 4.609934 5.483925 4.727283 4.977458 16 H 3.944953 3.976679 4.701543 4.566961 4.735592 6 7 8 9 10 6 H 0.000000 7 H 2.436513 0.000000 8 H 3.077213 1.849636 0.000000 9 C 2.871163 4.514672 3.944950 0.000000 10 C 3.547472 4.609931 3.976675 1.504280 0.000000 11 H 3.831438 5.483924 4.701542 1.100198 2.138083 12 H 2.663045 4.727279 4.566957 1.098173 2.141143 13 C 3.954672 4.977458 4.735590 2.522999 1.333347 14 H 4.211049 4.821326 3.812945 2.207981 1.092267 15 H 4.821329 5.453289 5.170201 3.512776 2.118595 16 H 3.812950 5.170203 5.263021 2.793223 2.118626 11 12 13 14 15 11 H 0.000000 12 H 1.762234 0.000000 13 C 3.210692 2.648580 0.000000 14 H 2.563073 3.095595 2.093472 0.000000 15 H 4.123988 3.732728 1.086824 2.436512 0.000000 16 H 3.524759 2.462674 1.088802 3.077212 1.849636 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): 5.6725218 2.1424881 1.7527138 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 216.9814774580 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=19758185. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 221 IAlg= 4 N= 110 NDim= 110 NE2= 8169932 trying DSYEV. SCF Done: E(RB3LYP) = -234.610672526 A.U. after 11 cycles Convg = 0.2878D-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= 5.61D+01 4.26D+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= 5.87D+00 6.72D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.57D-02 3.34D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.92D-05 8.43D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.21D-08 1.93D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-11 4.68D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.09D-15 1.11D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 61.35 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 0.000012585 -0.000018811 -0.000011198 2 6 0.000168717 -0.000310539 0.000111884 3 1 -0.000008557 -0.000019421 0.000001015 4 1 0.000004341 0.000000836 -0.000027160 5 6 -0.000009718 0.000327187 -0.000003839 6 1 -0.000007872 -0.000037340 0.000247744 7 1 0.000011012 0.000009355 0.000015483 8 1 0.000018510 0.000048777 -0.000267287 9 6 -0.000012575 -0.000018828 0.000011185 10 6 -0.000168587 -0.000310522 -0.000111846 11 1 0.000008555 -0.000019404 -0.000001014 12 1 -0.000004347 0.000000833 0.000027138 13 6 0.000009589 0.000327098 0.000003825 14 1 0.000007885 -0.000037337 -0.000247672 15 1 -0.000011019 0.000009345 -0.000015475 16 1 -0.000018518 0.000048771 0.000267216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327187 RMS 0.000126453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.32349 NET REACTION COORDINATE UP TO THIS POINT = 14.55570 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001055 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974339 1.216920 0.258415 2 6 0 1.431377 0.003868 -0.260314 3 1 0 1.319316 2.146946 -0.191788 4 1 0 0.808970 1.297890 1.330730 5 6 0 0.926417 -1.220504 0.249953 6 1 0 1.824446 0.001424 -1.277489 7 1 0 1.304961 -2.143709 -0.190396 8 1 0 0.820339 -1.300773 1.331752 9 6 0 -0.974616 1.216704 -0.258410 10 6 0 -1.431383 0.003542 0.260308 11 1 0 -1.319822 2.146645 0.191790 12 1 0 -0.809268 1.297722 -1.330726 13 6 0 -0.926135 -1.220713 -0.249953 14 1 0 -1.824432 0.001004 1.277491 15 1 0 -1.304466 -2.144005 0.190394 16 1 0 -0.820011 -1.300961 -1.331747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396230 0.000000 3 H 1.089330 2.147099 0.000000 4 H 1.088009 2.143200 1.816427 0.000000 5 C 2.437910 1.419312 3.418951 2.743024 0.000000 6 H 2.135208 1.090483 2.457064 3.084610 2.152358 7 H 3.406548 2.152431 4.290679 3.795318 1.090647 8 H 2.741267 2.147121 3.802225 2.598688 1.089947 9 C 2.016317 2.694397 2.476270 2.390218 3.132466 10 C 2.694399 2.909715 3.516378 2.800058 2.656618 11 H 2.476288 3.516388 2.666867 2.559165 4.048044 12 H 2.390219 2.800058 2.559146 3.114810 3.442762 13 C 3.132458 2.656608 4.048031 3.442748 1.918816 14 H 3.217154 3.600714 4.080072 2.935908 3.180422 15 H 4.061206 3.507326 5.044061 4.196859 2.415210 16 H 3.476784 2.814124 4.214770 4.061575 2.357596 6 7 8 9 10 6 H 0.000000 7 H 2.460332 0.000000 8 H 3.084167 1.806194 0.000000 9 C 3.217169 4.061216 3.476804 0.000000 10 C 3.600729 3.507336 2.814158 1.396233 0.000000 11 H 4.080095 5.044075 4.214794 1.089329 2.147098 12 H 2.935927 4.196875 4.061598 1.088010 2.143203 13 C 3.180432 2.415214 2.357620 2.437914 1.419311 14 H 4.454462 4.067873 2.948284 2.135206 1.090483 15 H 4.067879 2.637065 2.555100 3.406551 2.152430 16 H 2.948271 2.555076 3.128095 2.741275 2.147125 11 12 13 14 15 11 H 0.000000 12 H 1.816423 0.000000 13 C 3.418951 2.743035 0.000000 14 H 2.457061 3.084611 2.152351 0.000000 15 H 4.290678 3.795328 1.090646 2.460327 0.000000 16 H 3.802231 2.598704 1.089945 3.084169 1.806194 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): 4.5146044 4.0694129 2.4586502 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 230.6196003939 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557615972 A.U. after 14 cycles Convg = 0.6606D-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 8.55D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-01 7.10D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.79D-04 2.57D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 6.92D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.23D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.54D-14 1.90D-08. Inverted reduced A of dimension 263 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 0.006578120 -0.000441699 0.001425661 2 6 -0.000014214 0.000946817 -0.000115831 3 1 0.000194254 -0.000002830 0.000010428 4 1 -0.000223897 -0.000019763 -0.000271288 5 6 -0.006344224 -0.000520869 -0.000973143 6 1 -0.000014575 0.000027421 -0.000042031 7 1 -0.000187705 0.000076324 0.000018435 8 1 0.000041074 -0.000064562 -0.000232152 9 6 -0.006579575 -0.000445468 -0.001426537 10 6 0.000017141 0.000948419 0.000116902 11 1 -0.000193170 -0.000002395 -0.000009530 12 1 0.000223852 -0.000020086 0.000271463 13 6 0.006345774 -0.000520225 0.000972892 14 1 0.000013000 0.000027523 0.000041709 15 1 0.000187073 0.000075885 -0.000018345 16 1 -0.000042929 -0.000064492 0.000231368 ------------------------------------------------------------------- Cartesian Forces: Max 0.006579575 RMS 0.001916656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32357 NET REACTION COORDINATE UP TO THIS POINT = 0.32357 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998808 1.215214 0.262894 2 6 0 1.431178 0.007467 -0.260622 3 1 0 1.328359 2.148200 -0.191592 4 1 0 0.801057 1.296366 1.328901 5 6 0 0.903057 -1.222455 0.245669 6 1 0 1.825132 0.002668 -1.277492 7 1 0 1.297823 -2.142034 -0.189979 8 1 0 0.823845 -1.302723 1.330788 9 6 0 -0.999085 1.214990 -0.262890 10 6 0 -1.431181 0.007142 0.260619 11 1 0 -1.328851 2.147899 0.191601 12 1 0 -0.801353 1.296194 -1.328897 13 6 0 -0.902777 -1.222659 -0.245671 14 1 0 -1.825138 0.002250 1.277488 15 1 0 -1.297335 -2.142328 0.189976 16 1 0 -0.823542 -1.302910 -1.330790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385520 0.000000 3 H 1.088864 2.144312 0.000000 4 H 1.087227 2.141237 1.820870 0.000000 5 C 2.439610 1.431066 3.425404 2.743766 0.000000 6 H 2.127409 1.090527 2.455457 3.084748 2.161289 7 H 3.400826 2.154792 4.290343 3.791618 1.091446 8 H 2.740624 2.148962 3.805397 2.599190 1.090963 9 C 2.065920 2.713724 2.508578 2.404356 3.133356 10 C 2.713723 2.909431 3.521887 2.790378 2.638333 11 H 2.508581 3.521890 2.684698 2.560286 4.042725 12 H 2.404357 2.790380 2.560283 3.103482 3.424597 13 C 3.133351 2.638329 4.042720 3.424589 1.871484 14 H 3.236565 3.601306 4.087523 2.928186 3.163479 15 H 4.068253 3.502776 5.044651 4.186289 2.385581 16 H 3.493099 2.818885 4.223579 4.058265 2.339411 6 7 8 9 10 6 H 0.000000 7 H 2.461805 0.000000 8 H 3.083788 1.800509 0.000000 9 C 3.236564 4.068257 3.493103 0.000000 10 C 3.601303 3.502779 2.818892 1.385520 0.000000 11 H 4.087525 5.044655 4.223581 1.088864 2.144312 12 H 2.928187 4.186297 4.058271 1.087227 2.141238 13 C 3.163475 2.385580 2.339414 2.439612 1.431066 14 H 4.455603 4.062548 2.953456 2.127408 1.090527 15 H 4.062545 2.622825 2.550646 3.400827 2.154792 16 H 2.953447 2.550641 3.130157 2.740629 2.148964 11 12 13 14 15 11 H 0.000000 12 H 1.820870 0.000000 13 C 3.425406 2.743773 0.000000 14 H 2.455455 3.084748 2.161288 0.000000 15 H 4.290343 3.791624 1.091446 2.461803 0.000000 16 H 3.805403 2.599200 1.090964 3.083788 1.800509 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): 4.5142968 4.0656442 2.4570292 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 230.6245865269 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559436158 A.U. after 12 cycles Convg = 0.5282D-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 7.96D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.99D-02 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 6.36D-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= 1.66D-14 2.03D-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 0.012543894 -0.000602940 0.002643457 2 6 -0.000177236 0.001597008 -0.000287985 3 1 0.000455452 0.000012674 0.000058200 4 1 -0.000285977 -0.000095983 -0.000354376 5 6 -0.011831900 -0.001033036 -0.002065181 6 1 0.000093272 0.000046639 0.000018411 7 1 -0.000318069 0.000122351 0.000053031 8 1 0.000098748 -0.000046457 -0.000238992 9 6 -0.012543694 -0.000605941 -0.002643451 10 6 0.000177241 0.001597189 0.000288370 11 1 -0.000455352 0.000012463 -0.000058256 12 1 0.000286087 -0.000095979 0.000354394 13 6 0.011831702 -0.001030607 0.002064529 14 1 -0.000093305 0.000046611 -0.000018421 15 1 0.000318040 0.000122457 -0.000053025 16 1 -0.000098903 -0.000046450 0.000239295 ------------------------------------------------------------------- Cartesian Forces: Max 0.012543894 RMS 0.003613123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32347 NET REACTION COORDINATE UP TO THIS POINT = 0.64703 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023623 1.213865 0.267583 2 6 0 1.430766 0.010688 -0.261164 3 1 0 1.339922 2.149295 -0.190344 4 1 0 0.793582 1.294513 1.326392 5 6 0 0.880112 -1.224379 0.241390 6 1 0 1.827811 0.003552 -1.276823 7 1 0 1.290857 -2.140379 -0.189063 8 1 0 0.825872 -1.303875 1.329132 9 6 0 -1.023900 1.213636 -0.267580 10 6 0 -1.430769 0.010363 0.261161 11 1 0 -1.340413 2.148991 0.190352 12 1 0 -0.793877 1.294342 -1.326387 13 6 0 -0.879832 -1.224579 -0.241392 14 1 0 -1.827816 0.003133 1.276819 15 1 0 -1.290370 -2.140671 0.189060 16 1 0 -0.825572 -1.304063 -1.329134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375854 0.000000 3 H 1.088472 2.141707 0.000000 4 H 1.086507 2.138818 1.824727 0.000000 5 C 2.442605 1.442626 3.432127 2.744000 0.000000 6 H 2.120558 1.090532 2.454116 3.084305 2.170465 7 H 3.395717 2.156817 4.289954 3.787132 1.092271 8 H 2.739527 2.150119 3.807550 2.598590 1.091991 9 C 2.116306 2.733589 2.543438 2.418786 3.135001 10 C 2.733587 2.908815 3.529252 2.780557 2.620143 11 H 2.543441 3.529255 2.707237 2.564109 4.038931 12 H 2.418786 2.780558 2.564106 3.091482 3.406483 13 C 3.134997 2.620141 4.038928 3.406477 1.824961 14 H 3.258088 3.603305 4.097944 2.922644 3.148298 15 H 4.075984 3.497946 5.046404 4.175748 2.356549 16 H 3.508417 2.821380 4.232244 4.052909 2.319968 6 7 8 9 10 6 H 0.000000 7 H 2.463327 0.000000 8 H 3.082897 1.794678 0.000000 9 C 3.258086 4.075988 3.508419 0.000000 10 C 3.603302 3.497948 2.821385 1.375854 0.000000 11 H 4.097945 5.046408 4.232245 1.088472 2.141707 12 H 2.922643 4.175755 4.052913 1.086507 2.138819 13 C 3.148294 2.356548 2.319970 2.442608 1.442626 14 H 4.459226 4.058273 2.958558 2.120558 1.090532 15 H 4.058271 2.608776 2.545285 3.395718 2.156817 16 H 2.958552 2.545281 3.129480 2.739532 2.150120 11 12 13 14 15 11 H 0.000000 12 H 1.824726 0.000000 13 C 3.432129 2.744006 0.000000 14 H 2.454114 3.084305 2.170464 0.000000 15 H 4.289954 3.787137 1.092271 2.463324 0.000000 16 H 3.807556 2.598600 1.091991 3.082896 1.794677 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): 4.5136556 4.0587263 2.4540461 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 230.6217952443 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.562252231 A.U. after 12 cycles Convg = 0.6532D-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 7.95D+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= 8.80D-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. 18 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= 1.88D-14 2.00D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 66.10 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 0.017503188 -0.000680527 0.003678050 2 6 -0.000364434 0.001916773 -0.000516171 3 1 0.000784619 0.000034628 0.000119557 4 1 -0.000374078 -0.000117735 -0.000417492 5 6 -0.015749653 -0.001292096 -0.002890220 6 1 0.000191141 0.000035550 0.000048750 7 1 -0.000452890 0.000148153 0.000071918 8 1 0.000034551 -0.000044281 -0.000267889 9 6 -0.017503103 -0.000684796 -0.003678212 10 6 0.000364235 0.001916853 0.000516435 11 1 -0.000784615 0.000034439 -0.000119588 12 1 0.000374156 -0.000117711 0.000417522 13 6 0.015749829 -0.001288704 0.002890084 14 1 -0.000191130 0.000035513 -0.000048732 15 1 0.000452831 0.000148244 -0.000071908 16 1 -0.000034648 -0.000044303 0.000267896 ------------------------------------------------------------------- Cartesian Forces: Max 0.017503188 RMS 0.004932069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32348 NET REACTION COORDINATE UP TO THIS POINT = 0.97052 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.049003 1.212832 0.272543 2 6 0 1.430171 0.013427 -0.261919 3 1 0 1.354600 2.150137 -0.188124 4 1 0 0.786582 1.292851 1.323242 5 6 0 0.857928 -1.226120 0.237164 6 1 0 1.831579 0.003875 -1.275844 7 1 0 1.283423 -2.138768 -0.188090 8 1 0 0.826035 -1.304576 1.326852 9 6 0 -1.049279 1.212596 -0.272539 10 6 0 -1.430175 0.013102 0.261918 11 1 0 -1.355091 2.149829 0.188132 12 1 0 -0.786876 1.292680 -1.323238 13 6 0 -0.857647 -1.226314 -0.237166 14 1 0 -1.831584 0.003455 1.275841 15 1 0 -1.282936 -2.139059 0.188088 16 1 0 -0.825736 -1.304764 -1.326854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367301 0.000000 3 H 1.088184 2.139319 0.000000 4 H 1.085926 2.136321 1.828062 0.000000 5 C 2.446681 1.453624 3.438992 2.744061 0.000000 6 H 2.114594 1.090533 2.452975 3.083622 2.179467 7 H 3.391218 2.158456 4.289496 3.782458 1.093076 8 H 2.738362 2.150885 3.809144 2.597729 1.092974 9 C 2.167926 2.754232 2.581617 2.433793 3.137606 10 C 2.754230 2.907917 3.538986 2.770952 2.602249 11 H 2.581619 3.538989 2.735689 2.570924 4.036941 12 H 2.433791 2.770953 2.570920 3.078900 3.388892 13 C 3.137603 2.602246 4.036938 3.388887 1.779940 14 H 3.281308 3.606086 4.111351 2.918833 3.134355 15 H 4.084146 3.492371 5.049291 4.165272 2.327910 16 H 3.522926 2.821495 4.241098 4.046008 2.299361 6 7 8 9 10 6 H 0.000000 7 H 2.464671 0.000000 8 H 3.081751 1.788891 0.000000 9 C 3.281307 4.084149 3.522927 0.000000 10 C 3.606083 3.492373 2.821497 1.367301 0.000000 11 H 4.111352 5.049294 4.241098 1.088184 2.139319 12 H 2.918831 4.165277 4.046010 1.085926 2.136322 13 C 3.134351 2.327909 2.299362 2.446684 1.453625 14 H 4.464288 4.054070 2.962514 2.114593 1.090533 15 H 4.054068 2.593783 2.537894 3.391219 2.158455 16 H 2.962509 2.537892 3.125780 2.738367 2.150886 11 12 13 14 15 11 H 0.000000 12 H 1.828062 0.000000 13 C 3.438993 2.744065 0.000000 14 H 2.452974 3.083622 2.179467 0.000000 15 H 4.289496 3.782462 1.093076 2.464668 0.000000 16 H 3.809149 2.597738 1.092974 3.081751 1.788890 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): 4.5128485 4.0479160 2.4495711 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 230.6064508999 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.565790000 A.U. after 12 cycles Convg = 0.5694D-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= 9.38D+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= 1.39D+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= 1.23D-04 2.02D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.99D-08 4.81D-05. 17 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= 2.19D-14 2.27D-08. Inverted reduced A of dimension 260 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 0.021126696 -0.000583077 0.004518897 2 6 -0.000579194 0.001853783 -0.000777435 3 1 0.001170489 0.000035319 0.000205964 4 1 -0.000381420 -0.000112961 -0.000484521 5 6 -0.017719265 -0.001319244 -0.003362773 6 1 0.000297867 -0.000004734 0.000082321 7 1 -0.000562159 0.000153450 0.000080515 8 1 -0.000085473 -0.000021808 -0.000292988 9 6 -0.021126819 -0.000588245 -0.004519171 10 6 0.000578975 0.001853804 0.000777695 11 1 -0.001170510 0.000035035 -0.000206012 12 1 0.000381488 -0.000112943 0.000484533 13 6 0.017719617 -0.001315343 0.003362768 14 1 -0.000297835 -0.000004796 -0.000082301 15 1 0.000562133 0.000153568 -0.000080496 16 1 0.000085409 -0.000021807 0.000293004 ------------------------------------------------------------------- Cartesian Forces: Max 0.021126819 RMS 0.005776551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32347 NET REACTION COORDINATE UP TO THIS POINT = 1.29399 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.075157 1.212110 0.277824 2 6 0 1.429404 0.015611 -0.262896 3 1 0 1.373310 2.150615 -0.184785 4 1 0 0.780696 1.291597 1.319558 5 6 0 0.836926 -1.227590 0.233087 6 1 0 1.836425 0.003440 -1.274548 7 1 0 1.275498 -2.137281 -0.187102 8 1 0 0.824372 -1.304734 1.324155 9 6 0 -1.075434 1.211868 -0.277821 10 6 0 -1.429407 0.015286 0.262895 11 1 0 -1.373802 2.150303 0.184792 12 1 0 -0.780988 1.291427 -1.319554 13 6 0 -0.836645 -1.227780 -0.233089 14 1 0 -1.836430 0.003020 1.274545 15 1 0 -1.275011 -2.137570 0.187100 16 1 0 -0.824074 -1.304922 -1.324157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359956 0.000000 3 H 1.087977 2.137169 0.000000 4 H 1.085466 2.133805 1.830889 0.000000 5 C 2.451712 1.463754 3.445953 2.744063 0.000000 6 H 2.109567 1.090530 2.452024 3.082743 2.188012 7 H 3.387435 2.159716 4.289012 3.777838 1.093820 8 H 2.737190 2.151303 3.810206 2.596703 1.093864 9 C 2.221213 2.775872 2.624167 2.450142 3.141513 10 C 2.775871 2.906760 3.551799 2.762257 2.584936 11 H 2.624169 3.551802 2.771861 2.582040 4.037302 12 H 2.450140 2.762257 2.582035 3.066557 3.372504 13 C 3.141510 2.584934 4.037299 3.372501 1.737285 14 H 3.306463 3.609647 4.128467 2.917500 3.121837 15 H 4.092907 3.486050 5.053755 4.155428 2.300100 16 H 3.536789 2.819263 4.250577 4.038122 2.278137 6 7 8 9 10 6 H 0.000000 7 H 2.465738 0.000000 8 H 3.080395 1.783409 0.000000 9 C 3.306462 4.092910 3.536790 0.000000 10 C 3.609645 3.486051 2.819264 1.359956 0.000000 11 H 4.128468 5.053758 4.250576 1.087977 2.137168 12 H 2.917497 4.155432 4.038122 1.085466 2.133806 13 C 3.121834 2.300099 2.278137 2.451714 1.463755 14 H 4.470766 4.049864 2.965224 2.109567 1.090530 15 H 4.049862 2.577814 2.528621 3.387436 2.159716 16 H 2.965220 2.528619 3.119444 2.737195 2.151304 11 12 13 14 15 11 H 0.000000 12 H 1.830888 0.000000 13 C 3.445954 2.744068 0.000000 14 H 2.452022 3.082743 2.188012 0.000000 15 H 4.289011 3.777842 1.093820 2.465736 0.000000 16 H 3.810211 2.596711 1.093864 3.080395 1.783408 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): 4.5119546 4.0320092 2.4432587 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 230.5654160994 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.569738301 A.U. after 11 cycles Convg = 0.9751D-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 6.69D+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= 6.41D-02 5.75D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.00D-04 1.82D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.79D-08 4.59D-05. 17 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= 2.34D-14 2.18D-08. Inverted reduced A of dimension 260 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 0.023313339 -0.000405740 0.005093312 2 6 -0.000743079 0.001504653 -0.001015011 3 1 0.001585414 0.000015430 0.000304581 4 1 -0.000291994 -0.000076186 -0.000526834 5 6 -0.017611311 -0.001126131 -0.003413886 6 1 0.000395829 -0.000070803 0.000115000 7 1 -0.000626720 0.000141276 0.000083217 8 1 -0.000217145 0.000018493 -0.000297468 9 6 -0.023313505 -0.000411374 -0.005093647 10 6 0.000742852 0.001504634 0.001015268 11 1 -0.001585445 0.000015049 -0.000304639 12 1 0.000292036 -0.000076191 0.000526835 13 6 0.017611689 -0.001122160 0.003413955 14 1 -0.000395779 -0.000070890 -0.000114974 15 1 0.000626716 0.000141409 -0.000083195 16 1 0.000217104 0.000018532 0.000297486 ------------------------------------------------------------------- Cartesian Forces: Max 0.023313505 RMS 0.006124615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32344 NET REACTION COORDINATE UP TO THIS POINT = 1.61742 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102305 1.211650 0.283455 2 6 0 1.428541 0.017209 -0.264084 3 1 0 1.397041 2.150562 -0.180180 4 1 0 0.776675 1.291014 1.315516 5 6 0 0.817692 -1.228706 0.229319 6 1 0 1.842359 0.002044 -1.272926 7 1 0 1.267297 -2.135989 -0.186063 8 1 0 0.821130 -1.304235 1.321322 9 6 0 -1.102582 1.211401 -0.283452 10 6 0 -1.428545 0.016884 0.264083 11 1 0 -1.397533 2.150244 0.180186 12 1 0 -0.776967 1.290844 -1.315512 13 6 0 -0.817410 -1.228892 -0.229321 14 1 0 -1.842363 0.001622 1.272923 15 1 0 -1.266810 -2.136277 0.186061 16 1 0 -0.820832 -1.304422 -1.321324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353853 0.000000 3 H 1.087834 2.135235 0.000000 4 H 1.085119 2.131348 1.833244 0.000000 5 C 2.457494 1.472715 3.452940 2.744175 0.000000 6 H 2.105505 1.090522 2.451231 3.081746 2.195776 7 H 3.384429 2.160637 4.288519 3.773566 1.094463 8 H 2.736038 2.151436 3.810749 2.595636 1.094617 9 C 2.276600 2.798759 2.672228 2.468733 3.147143 10 C 2.798757 2.905495 3.568457 2.755343 2.568713 11 H 2.672230 3.568460 2.817713 2.598928 4.040661 12 H 2.468730 2.755342 2.598923 3.055505 3.358210 13 C 3.147140 2.568710 4.040658 3.358207 1.698208 14 H 3.333809 3.614063 4.150083 2.919539 3.111063 15 H 4.102537 3.479231 5.060358 4.147026 2.273918 16 H 3.550266 2.814985 4.261230 4.030042 2.257207 6 7 8 9 10 6 H 0.000000 7 H 2.466406 0.000000 8 H 3.078863 1.778508 0.000000 9 C 3.333809 4.102540 3.550266 0.000000 10 C 3.614060 3.479233 2.814986 1.353853 0.000000 11 H 4.150084 5.060361 4.261230 1.087834 2.135234 12 H 2.919536 4.147030 4.030042 1.085119 2.131349 13 C 3.111059 2.273917 2.257207 2.457496 1.472716 14 H 4.478675 4.045740 2.966783 2.105504 1.090522 15 H 4.045738 2.561284 2.518056 3.384430 2.160636 16 H 2.966780 2.518055 3.111208 2.736042 2.151437 11 12 13 14 15 11 H 0.000000 12 H 1.833244 0.000000 13 C 3.452941 2.744179 0.000000 14 H 2.451229 3.081746 2.195776 0.000000 15 H 4.288518 3.773569 1.094463 2.466403 0.000000 16 H 3.810753 2.595643 1.094617 3.078863 1.778507 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): 4.5111359 4.0093886 2.4346400 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 230.4796538887 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573797897 A.U. after 11 cycles Convg = 0.9925D-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= 7.95D-05 1.66D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.52D-08 4.27D-05. 17 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 2.26D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 63.49 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 0.024109437 -0.000246803 0.005348524 2 6 -0.000748668 0.001021536 -0.001173622 3 1 0.001982666 -0.000026203 0.000399877 4 1 -0.000114803 -0.000011620 -0.000530658 5 6 -0.015644778 -0.000769825 -0.003042725 6 1 0.000472113 -0.000150752 0.000142314 7 1 -0.000623989 0.000115664 0.000086980 8 1 -0.000314236 0.000069243 -0.000268602 9 6 -0.024109445 -0.000252478 -0.005348814 10 6 0.000748386 0.001021520 0.001173820 11 1 -0.001982691 -0.000026667 -0.000399936 12 1 0.000114815 -0.000011657 0.000530652 13 6 0.015645040 -0.000766214 0.003042819 14 1 -0.000472053 -0.000150858 -0.000142285 15 1 0.000623994 0.000115798 -0.000086964 16 1 0.000314210 0.000069318 0.000268620 ------------------------------------------------------------------- Cartesian Forces: Max 0.024109445 RMS 0.006030364 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= -0.0016790049 Current lowest Hessian eigenvalue = 0.0001619074 Pt 51 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: 2 CHANGE IN THE REACTION COORDINATE = 0.32337 NET REACTION COORDINATE UP TO THIS POINT = 1.94079 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.130579 1.211363 0.289406 2 6 0 1.427775 0.018239 -0.265444 3 1 0 1.426686 2.149751 -0.174207 4 1 0 0.775368 1.291372 1.311357 5 6 0 0.800940 -1.229392 0.226078 6 1 0 1.849405 -0.000484 -1.270976 7 1 0 1.259314 -2.134939 -0.184848 8 1 0 0.816804 -1.302956 1.318697 9 6 0 -1.130856 1.211107 -0.289404 10 6 0 -1.427780 0.017914 0.265443 11 1 0 -1.427179 2.149426 0.174212 12 1 0 -0.775660 1.291202 -1.311353 13 6 0 -0.800658 -1.229574 -0.226080 14 1 0 -1.849408 -0.000908 1.270973 15 1 0 -1.258827 -2.135225 0.184846 16 1 0 -0.816506 -1.303143 -1.318698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348973 0.000000 3 H 1.087745 2.133464 0.000000 4 H 1.084878 2.129039 1.835193 0.000000 5 C 2.463728 1.480236 3.459826 2.744584 0.000000 6 H 2.102397 1.090512 2.450531 3.080729 2.202423 7 H 3.382192 2.161261 4.287971 3.769939 1.094980 8 H 2.734903 2.151358 3.810762 2.594670 1.095207 9 C 2.334333 2.823137 2.726783 2.490496 3.154932 10 C 2.823136 2.904485 3.589707 2.751271 2.554312 11 H 2.726785 3.589710 2.875055 2.623083 4.047668 12 H 2.490492 2.751270 2.623078 3.047015 3.347052 13 C 3.154929 2.554310 4.047665 3.347050 1.664200 14 H 3.363539 3.619513 4.176921 2.925930 3.102470 15 H 4.113374 3.472463 5.069706 4.141080 2.250527 16 H 3.563689 2.809304 4.273669 4.022780 2.237835 6 7 8 9 10 6 H 0.000000 7 H 2.466532 0.000000 8 H 3.077191 1.774445 0.000000 9 C 3.363539 4.113377 3.563689 0.000000 10 C 3.619511 3.472464 2.809305 1.348973 0.000000 11 H 4.176923 5.069709 4.273669 1.087745 2.133464 12 H 2.925927 4.141084 4.022780 1.084878 2.129040 13 C 3.102467 2.250527 2.237834 2.463730 1.480237 14 H 4.488064 4.041987 2.967540 2.102397 1.090512 15 H 4.041985 2.545134 2.507296 3.382193 2.161260 16 H 2.967537 2.507295 3.102185 2.734907 2.151359 11 12 13 14 15 11 H 0.000000 12 H 1.835193 0.000000 13 C 3.459827 2.744586 0.000000 14 H 2.450530 3.080729 2.202423 0.000000 15 H 4.287970 3.769942 1.094981 2.466530 0.000000 16 H 3.810765 2.594676 1.095207 3.077190 1.774445 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): 4.5106614 3.9782395 2.4231788 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 230.3250575811 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.577727261 A.U. after 12 cycles Convg = 0.3587D-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. 17 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= 2.31D-14 2.34D-08. Inverted reduced A of dimension 260 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 0.023692502 -0.000172465 0.005259384 2 6 -0.000499790 0.000555679 -0.001210890 3 1 0.002305087 -0.000088845 0.000477112 4 1 0.000117298 0.000066656 -0.000491207 5 6 -0.012421074 -0.000338409 -0.002349313 6 1 0.000520610 -0.000227782 0.000161022 7 1 -0.000546641 0.000085321 0.000098223 8 1 -0.000346121 0.000121338 -0.000208096 9 6 -0.023692239 -0.000177896 -0.005259535 10 6 0.000499442 0.000555689 0.001210976 11 1 -0.002305087 -0.000089371 -0.000477162 12 1 -0.000117303 0.000066585 0.000491202 13 6 0.012421126 -0.000335476 0.002349397 14 1 -0.000520553 -0.000227897 -0.000161003 15 1 0.000546643 0.000085440 -0.000098219 16 1 0.000346100 0.000121433 0.000208108 ------------------------------------------------------------------- Cartesian Forces: Max 0.023692502 RMS 0.005618472 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32328 NET REACTION COORDINATE UP TO THIS POINT = 2.26407 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.159900 1.211129 0.295554 2 6 0 1.427437 0.018761 -0.266890 3 1 0 1.462659 2.147922 -0.166885 4 1 0 0.777581 1.292863 1.307383 5 6 0 0.787337 -1.229587 0.223584 6 1 0 1.857565 -0.004213 -1.268719 7 1 0 1.252244 -2.134114 -0.183266 8 1 0 0.812103 -1.300806 1.316621 9 6 0 -1.160177 1.210867 -0.295552 10 6 0 -1.427442 0.018436 0.266889 11 1 0 -1.463151 2.147589 0.166890 12 1 0 -0.777873 1.292691 -1.307379 13 6 0 -0.787055 -1.229766 -0.223585 14 1 0 -1.857568 -0.004638 1.268717 15 1 0 -1.251757 -2.134399 0.183264 16 1 0 -0.811805 -1.300991 -1.316623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345236 0.000000 3 H 1.087702 2.131800 0.000000 4 H 1.084734 2.126966 1.836825 0.000000 5 C 2.470036 1.486158 3.466424 2.745445 0.000000 6 H 2.100177 1.090505 2.449832 3.079785 2.207691 7 H 3.380599 2.161610 4.287235 3.767162 1.095370 8 H 2.733744 2.151139 3.810215 2.593915 1.095635 9 C 2.394194 2.849155 2.788171 2.516153 3.165142 10 C 2.849154 2.904350 3.616014 2.751166 2.542573 11 H 2.788174 3.616016 2.944787 2.655591 4.058723 12 H 2.516150 2.751164 2.655585 3.042436 3.340002 13 C 3.165139 2.542571 4.058720 3.340000 1.636664 14 H 3.395622 3.626277 4.209320 2.937518 3.096501 15 H 4.125683 3.466528 5.082218 4.138596 2.231191 16 H 3.577357 2.803192 4.288366 4.017416 2.221394 6 7 8 9 10 6 H 0.000000 7 H 2.465989 0.000000 8 H 3.075407 1.771380 0.000000 9 C 3.395621 4.125686 3.577358 0.000000 10 C 3.626276 3.466530 2.803194 1.345236 0.000000 11 H 4.209321 5.082221 4.288367 1.087702 2.131800 12 H 2.937514 4.138599 4.017415 1.084734 2.126966 13 C 3.096498 2.231191 2.221393 2.470038 1.486158 14 H 4.498977 4.039041 2.968078 2.100177 1.090505 15 H 4.039039 2.530685 2.497778 3.380600 2.161610 16 H 2.968075 2.497778 3.093712 2.733748 2.151140 11 12 13 14 15 11 H 0.000000 12 H 1.836825 0.000000 13 C 3.466425 2.745447 0.000000 14 H 2.449831 3.079785 2.207691 0.000000 15 H 4.287234 3.767164 1.095370 2.465988 0.000000 16 H 3.810219 2.593920 1.095635 3.075407 1.771380 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): 4.5109313 3.9371836 2.4084593 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 230.0786347856 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.581377643 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= 5.25D-08 3.38D-05. 17 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= 2.46D-14 2.41D-08. Inverted reduced A of dimension 260 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 0.022380195 -0.000193901 0.004856519 2 6 0.000023704 0.000205794 -0.001115643 3 1 0.002499052 -0.000167868 0.000525695 4 1 0.000355298 0.000138868 -0.000415535 5 6 -0.008839277 0.000077692 -0.001532231 6 1 0.000542643 -0.000285640 0.000170131 7 1 -0.000415786 0.000060516 0.000118052 8 1 -0.000313245 0.000166305 -0.000132878 9 6 -0.022379709 -0.000198967 -0.004856521 10 6 -0.000024041 0.000205785 0.001115625 11 1 -0.002499012 -0.000168431 -0.000525730 12 1 -0.000355307 0.000138767 0.000415538 13 6 0.008839095 0.000079829 0.001532284 14 1 -0.000542602 -0.000285757 -0.000170130 15 1 0.000415773 0.000060608 -0.000118061 16 1 0.000313218 0.000166401 0.000132884 ------------------------------------------------------------------- Cartesian Forces: Max 0.022380195 RMS 0.005057446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32320 NET REACTION COORDINATE UP TO THIS POINT = 2.58727 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.189918 1.210824 0.301679 2 6 0 1.427933 0.018875 -0.268292 3 1 0 1.504384 2.144879 -0.158453 4 1 0 0.783788 1.295486 1.303881 5 6 0 0.777139 -1.229266 0.221952 6 1 0 1.866781 -0.009041 -1.266206 7 1 0 1.246688 -2.133426 -0.181132 8 1 0 0.807726 -1.297767 1.315313 9 6 0 -1.190194 1.210555 -0.301676 10 6 0 -1.427938 0.018550 0.268291 11 1 0 -1.504875 2.144537 0.158457 12 1 0 -0.784080 1.295313 -1.303877 13 6 0 -0.776858 -1.229442 -0.221953 14 1 0 -1.866783 -0.009468 1.266203 15 1 0 -1.246201 -2.133709 0.181130 16 1 0 -0.807429 -1.297951 -1.315314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342483 0.000000 3 H 1.087690 2.130212 0.000000 4 H 1.084675 2.125179 1.838246 0.000000 5 C 2.476042 1.490546 3.472528 2.746814 0.000000 6 H 2.098684 1.090504 2.449045 3.078963 2.211534 7 H 3.379399 2.161676 4.286119 3.765232 1.095654 8 H 2.732500 2.150816 3.809086 2.593388 1.095932 9 C 2.455397 2.876770 2.855560 2.545905 3.177627 10 C 2.876770 2.905843 3.647177 2.755857 2.534079 11 H 2.855564 3.647179 3.025900 2.696453 4.073594 12 H 2.545902 2.755854 2.696447 3.042797 3.337522 13 C 3.177624 2.534076 4.073590 3.337521 1.616155 14 H 3.429700 3.634643 4.246837 2.954632 3.093330 15 H 4.139458 3.462165 5.097779 4.140145 2.216661 16 H 3.591380 2.797700 4.305332 4.014731 2.208792 6 7 8 9 10 6 H 0.000000 7 H 2.464733 0.000000 8 H 3.073541 1.769283 0.000000 9 C 3.429698 4.139460 3.591381 0.000000 10 C 3.634641 3.462167 2.797702 1.342483 0.000000 11 H 4.246837 5.097782 4.305333 1.087690 2.130212 12 H 2.954627 4.140147 4.014731 1.084675 2.125180 13 C 3.093326 2.216661 2.208791 2.476043 1.490547 14 H 4.511385 4.037286 2.969027 2.098684 1.090504 15 H 4.037283 2.519073 2.490740 3.379399 2.161676 16 H 2.969023 2.490739 3.086896 2.732503 2.150816 11 12 13 14 15 11 H 0.000000 12 H 1.838247 0.000000 13 C 3.472529 2.746816 0.000000 14 H 2.449044 3.078963 2.211534 0.000000 15 H 4.286119 3.765235 1.095654 2.464732 0.000000 16 H 3.809088 2.593393 1.095932 3.073541 1.769282 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): 4.5124436 3.8862196 2.3904783 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 229.7307854918 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.584696766 A.U. after 12 cycles Convg = 0.2966D-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 5.03D+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= 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= 2.56D-14 2.46D-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 0.020567497 -0.000278403 0.004240293 2 6 0.000721692 -0.000008808 -0.000919941 3 1 0.002537790 -0.000251384 0.000540622 4 1 0.000553818 0.000190286 -0.000321487 5 6 -0.005761743 0.000421302 -0.000807712 6 1 0.000544557 -0.000316602 0.000170811 7 1 -0.000276481 0.000046928 0.000140995 8 1 -0.000246595 0.000198691 -0.000065521 9 6 -0.020566972 -0.000283063 -0.004240217 10 6 -0.000721885 -0.000008922 0.000919892 11 1 -0.002537708 -0.000251955 -0.000540638 12 1 -0.000553823 0.000190160 0.000321498 13 6 0.005761373 0.000422725 0.000807721 14 1 -0.000544527 -0.000316720 -0.000170827 15 1 0.000276453 0.000046991 -0.000141012 16 1 0.000246554 0.000198774 0.000065521 ------------------------------------------------------------------- Cartesian Forces: Max 0.020567497 RMS 0.004492281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32322 NET REACTION COORDINATE UP TO THIS POINT = 2.91049 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220185 1.210347 0.307544 2 6 0 1.429585 0.018686 -0.269522 3 1 0 1.550306 2.140572 -0.149360 4 1 0 0.793946 1.299057 1.301034 5 6 0 0.769943 -1.228438 0.221123 6 1 0 1.876920 -0.014737 -1.263499 7 1 0 1.242763 -2.132748 -0.178361 8 1 0 0.804026 -1.293914 1.314772 9 6 0 -1.220460 1.210072 -0.307542 10 6 0 -1.429591 0.018361 0.269521 11 1 0 -1.550796 2.140219 0.149364 12 1 0 -0.794238 1.298882 -1.301029 13 6 0 -0.769662 -1.228612 -0.221124 14 1 0 -1.876921 -0.015166 1.263497 15 1 0 -1.242277 -2.133031 0.178359 16 1 0 -0.803731 -1.294096 -1.314773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340489 0.000000 3 H 1.087686 2.128711 0.000000 4 H 1.084698 2.123683 1.839530 0.000000 5 C 2.481503 1.493713 3.477995 2.748638 0.000000 6 H 2.097692 1.090512 2.448130 3.078265 2.214175 7 H 3.378299 2.161454 4.284471 3.763952 1.095867 8 H 2.731121 2.150402 3.807402 2.593027 1.096137 9 C 2.516958 2.905785 2.927115 2.579392 3.191789 10 C 2.905786 2.909546 3.682259 2.765559 2.528794 11 H 2.927118 3.682260 3.115457 2.744396 4.091311 12 H 2.579389 2.765555 2.744389 3.048452 3.339304 13 C 3.191787 2.528791 4.091308 3.339303 1.601863 14 H 3.465226 3.644760 4.288270 2.976931 3.092646 15 H 4.154345 3.459672 5.115623 4.145579 2.206614 16 H 3.605605 2.793501 4.323959 4.014904 2.199940 6 7 8 9 10 6 H 0.000000 7 H 2.462854 0.000000 8 H 3.071625 1.767931 0.000000 9 C 3.465223 4.154347 3.605606 0.000000 10 C 3.644758 3.459674 2.793504 1.340489 0.000000 11 H 4.288270 5.115626 4.323961 1.087686 2.128711 12 H 2.976925 4.145581 4.014904 1.084698 2.123684 13 C 3.092642 2.206614 2.199940 2.481504 1.493714 14 H 4.525155 4.036773 2.970741 2.097692 1.090512 15 H 4.036770 2.510513 2.486546 3.378299 2.161454 16 H 2.970736 2.486545 3.082108 2.731123 2.150403 11 12 13 14 15 11 H 0.000000 12 H 1.839530 0.000000 13 C 3.477996 2.748640 0.000000 14 H 2.448129 3.078265 2.214175 0.000000 15 H 4.284471 3.763954 1.095867 2.462853 0.000000 16 H 3.807404 2.593031 1.096137 3.071624 1.767930 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): 4.5156727 3.8270515 2.3697620 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 229.2933358075 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.587691858 A.U. after 11 cycles Convg = 0.5851D-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 5.27D-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 8.23D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.65D-14 2.50D-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 0.018582987 -0.000382444 0.003546407 2 6 0.001420974 -0.000130618 -0.000683751 3 1 0.002439837 -0.000321930 0.000522388 4 1 0.000691050 0.000217985 -0.000229536 5 6 -0.003601480 0.000683625 -0.000290085 6 1 0.000531748 -0.000324630 0.000165016 7 1 -0.000169445 0.000042623 0.000159905 8 1 -0.000183315 0.000217555 -0.000018590 9 6 -0.018582606 -0.000386695 -0.003546338 10 6 -0.001420939 -0.000130890 0.000683745 11 1 -0.002439728 -0.000322478 -0.000522389 12 1 -0.000691058 0.000217835 0.000229558 13 6 0.003601018 0.000684524 0.000290046 14 1 -0.000531712 -0.000324749 -0.000165037 15 1 0.000169408 0.000042664 -0.000159925 16 1 0.000183259 0.000217622 0.000018586 ------------------------------------------------------------------- Cartesian Forces: Max 0.018582987 RMS 0.003987112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32331 NET REACTION COORDINATE UP TO THIS POINT = 3.23380 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250386 1.209642 0.312991 2 6 0 1.432513 0.018266 -0.270501 3 1 0 1.598647 2.135083 -0.140113 4 1 0 0.807650 1.303335 1.298889 5 6 0 0.764923 -1.227119 0.220925 6 1 0 1.887795 -0.021088 -1.260667 7 1 0 1.240077 -2.131997 -0.174960 8 1 0 0.800920 -1.289354 1.314852 9 6 0 -1.250660 1.209359 -0.312989 10 6 0 -1.432518 0.017940 0.270500 11 1 0 -1.599134 2.134720 0.140118 12 1 0 -0.807942 1.303157 -1.298884 13 6 0 -0.764643 -1.227292 -0.220926 14 1 0 -1.887795 -0.021520 1.260664 15 1 0 -1.239591 -2.132278 0.174957 16 1 0 -0.800626 -1.289535 -1.314854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339033 0.000000 3 H 1.087673 2.127326 0.000000 4 H 1.084798 2.122461 1.840708 0.000000 5 C 2.486353 1.496047 3.482793 2.750824 0.000000 6 H 2.096995 1.090532 2.447105 3.077684 2.215957 7 H 3.377092 2.160970 4.282261 3.763075 1.096038 8 H 2.729601 2.149913 3.805268 2.592747 1.096288 9 C 2.578193 2.935971 3.000900 2.616032 3.206878 10 C 2.935972 2.915662 3.720062 2.779960 2.526139 11 H 3.000903 3.720063 3.210037 2.797599 4.110627 12 H 2.616028 2.779956 2.797592 3.059177 3.344551 13 C 3.206876 2.526137 4.110625 3.344551 1.592108 14 H 3.501717 3.656569 4.332250 3.003686 3.093775 15 H 4.169828 3.458817 5.134709 4.154259 2.199888 16 H 3.619725 2.790685 4.343332 4.017609 2.193959 6 7 8 9 10 6 H 0.000000 7 H 2.460536 0.000000 8 H 3.069706 1.767045 0.000000 9 C 3.501713 4.169830 3.619726 0.000000 10 C 3.656566 3.458819 2.790687 1.339033 0.000000 11 H 4.332249 5.134712 4.343333 1.087673 2.127326 12 H 3.003679 4.154259 4.017608 1.084798 2.122462 13 C 3.093771 2.199888 2.193959 2.486354 1.496048 14 H 4.540065 4.037166 2.973135 2.096995 1.090532 15 H 4.037163 2.504236 2.484667 3.377092 2.160969 16 H 2.973129 2.484666 3.079010 2.729603 2.149913 11 12 13 14 15 11 H 0.000000 12 H 1.840708 0.000000 13 C 3.482793 2.750825 0.000000 14 H 2.447104 3.077684 2.215957 0.000000 15 H 4.282261 3.763077 1.096038 2.460535 0.000000 16 H 3.805270 2.592751 1.096288 3.069706 1.767044 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): 4.5209481 3.7622107 2.3471061 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 228.7919618699 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.590386769 A.U. after 11 cycles Convg = 0.3688D-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. 18 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= 2.75D-14 2.71D-08. Inverted reduced A of dimension 261 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 0.016626992 -0.000476564 0.002883662 2 6 0.001982713 -0.000209646 -0.000458591 3 1 0.002253239 -0.000368301 0.000477890 4 1 0.000768977 0.000226290 -0.000153929 5 6 -0.002281603 0.000881171 0.000035404 6 1 0.000505624 -0.000318733 0.000154543 7 1 -0.000106970 0.000042250 0.000172146 8 1 -0.000141851 0.000225748 0.000009555 9 6 -0.016626809 -0.000480406 -0.002883641 10 6 -0.001982490 -0.000210081 0.000458661 11 1 -0.002253126 -0.000368807 -0.000477884 12 1 -0.000768999 0.000226116 0.000153956 13 6 0.002281146 0.000881735 -0.000035488 14 1 -0.000505566 -0.000318853 -0.000154557 15 1 0.000106936 0.000042278 -0.000172164 16 1 0.000141786 0.000225803 -0.000009562 ------------------------------------------------------------------- Cartesian Forces: Max 0.016626992 RMS 0.003545940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32341 NET REACTION COORDINATE UP TO THIS POINT = 3.55721 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.280389 1.208685 0.317952 2 6 0 1.436659 0.017640 -0.271206 3 1 0 1.647982 2.128560 -0.131145 4 1 0 0.824393 1.308107 1.297403 5 6 0 0.761281 -1.225316 0.221202 6 1 0 1.899165 -0.027968 -1.257784 7 1 0 1.238057 -2.131145 -0.170949 8 1 0 0.798093 -1.284159 1.315409 9 6 0 -1.280663 1.208396 -0.317949 10 6 0 -1.436664 0.017313 0.271205 11 1 0 -1.648468 2.128185 0.131149 12 1 0 -0.824686 1.307925 -1.297399 13 6 0 -0.761002 -1.225488 -0.221203 14 1 0 -1.899164 -0.028402 1.257781 15 1 0 -1.237573 -2.131426 0.170946 16 1 0 -0.797800 -1.284339 -1.315410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337952 0.000000 3 H 1.087650 2.126089 0.000000 4 H 1.084962 2.121488 1.841790 0.000000 5 C 2.490621 1.497846 3.486957 2.753257 0.000000 6 H 2.096459 1.090563 2.446021 3.077209 2.217165 7 H 3.375690 2.160271 4.279568 3.762397 1.096186 8 H 2.727966 2.149371 3.802825 2.592462 1.096406 9 C 2.638817 2.967141 3.075477 2.655291 3.222293 10 C 2.967141 2.924072 3.759560 2.798501 2.525389 11 H 3.075480 3.759561 3.306868 2.854420 4.130492 12 H 2.655286 2.798497 2.854413 3.074485 3.352424 13 C 3.222291 2.525387 4.130490 3.352424 1.585265 14 H 3.538816 3.669828 4.377653 3.034071 3.095975 15 H 4.185461 3.459118 5.154140 4.165453 2.195217 16 H 3.633444 2.788964 4.362592 4.022323 2.189839 6 7 8 9 10 6 H 0.000000 7 H 2.457972 0.000000 8 H 3.067848 1.766412 0.000000 9 C 3.538812 4.185462 3.633444 0.000000 10 C 3.669825 3.459119 2.788966 1.337953 0.000000 11 H 4.377651 5.154142 4.362593 1.087650 2.126089 12 H 3.034064 4.165453 4.022322 1.084962 2.121489 13 C 3.095972 2.195217 2.189839 2.490622 1.497845 14 H 4.555806 4.037939 2.975809 2.096458 1.090563 15 H 4.037936 2.499128 2.484269 3.375690 2.160270 16 H 2.975804 2.484268 3.077025 2.727968 2.149371 11 12 13 14 15 11 H 0.000000 12 H 1.841790 0.000000 13 C 3.486957 2.753259 0.000000 14 H 2.446020 3.077209 2.217165 0.000000 15 H 4.279568 3.762399 1.096186 2.457971 0.000000 16 H 3.802826 2.592466 1.096406 3.067848 1.766412 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): 4.5284296 3.6940039 2.3232499 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 228.2527125566 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.592804655 A.U. after 10 cycles Convg = 0.9916D-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. 18 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= 2.85D-14 2.83D-08. Inverted reduced A of dimension 261 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 0.014797961 -0.000548835 0.002305133 2 6 0.002356626 -0.000271169 -0.000270566 3 1 0.002022557 -0.000390260 0.000417971 4 1 0.000801083 0.000220178 -0.000098374 5 6 -0.001527997 0.001027810 0.000239622 6 1 0.000466653 -0.000305662 0.000140269 7 1 -0.000078420 0.000042310 0.000180055 8 1 -0.000121577 0.000227788 0.000026285 9 6 -0.014797896 -0.000552266 -0.002305149 10 6 -0.002356344 -0.000271731 0.000270697 11 1 -0.002022456 -0.000390719 -0.000417966 12 1 -0.000801130 0.000219989 0.000098390 13 6 0.001527603 0.001028177 -0.000239735 14 1 -0.000466569 -0.000305775 -0.000140267 15 1 0.000078395 0.000042330 -0.000180072 16 1 0.000121511 0.000227836 -0.000026293 ------------------------------------------------------------------- Cartesian Forces: Max 0.014797961 RMS 0.003157663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32346 NET REACTION COORDINATE UP TO THIS POINT = 3.88067 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310176 1.207474 0.322420 2 6 0 1.441889 0.016812 -0.271650 3 1 0 1.697290 2.121174 -0.122778 4 1 0 0.843737 1.313172 1.296511 5 6 0 0.758450 -1.223029 0.221878 6 1 0 1.910727 -0.035310 -1.254953 7 1 0 1.236249 -2.130201 -0.166283 8 1 0 0.795219 -1.278330 1.316370 9 6 0 -1.310451 1.207178 -0.322418 10 6 0 -1.441893 0.016484 0.271650 11 1 0 -1.697774 2.120788 0.122783 12 1 0 -0.844031 1.312985 -1.296506 13 6 0 -0.758172 -1.223200 -0.221880 14 1 0 -1.910724 -0.035747 1.254950 15 1 0 -1.235765 -2.130482 0.166279 16 1 0 -0.794927 -1.278509 -1.316372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337140 0.000000 3 H 1.087615 2.125026 0.000000 4 H 1.085168 2.120722 1.842770 0.000000 5 C 2.494365 1.499288 3.490545 2.755798 0.000000 6 H 2.096015 1.090601 2.444954 3.076823 2.217983 7 H 3.374074 2.159411 4.276523 3.761735 1.096322 8 H 2.726232 2.148810 3.800199 2.592032 1.096505 9 C 2.698796 2.999153 3.149881 2.696792 3.237670 10 C 2.999153 2.934514 3.799969 2.820610 2.525941 11 H 3.149883 3.799970 3.403932 2.913616 4.150177 12 H 2.696787 2.820607 2.913609 3.093912 3.362261 13 C 3.237669 2.525940 4.150175 3.362261 1.580209 14 H 3.576228 3.684193 4.423597 3.067305 3.098607 15 H 4.200970 3.460128 5.173292 4.178576 2.191679 16 H 3.646534 2.787947 4.381057 4.028546 2.186840 6 7 8 9 10 6 H 0.000000 7 H 2.455340 0.000000 8 H 3.066131 1.765914 0.000000 9 C 3.576225 4.200971 3.646535 0.000000 10 C 3.684190 3.460128 2.787948 1.337140 0.000000 11 H 4.423595 5.173293 4.381058 1.087615 2.125025 12 H 3.067298 4.178576 4.028545 1.085168 2.120723 13 C 3.098603 2.191679 2.186841 2.494365 1.499287 14 H 4.571991 4.038574 2.978239 2.096015 1.090601 15 H 4.038571 2.494284 2.484707 3.374073 2.159410 16 H 2.978235 2.484706 3.075695 2.726233 2.148810 11 12 13 14 15 11 H 0.000000 12 H 1.842770 0.000000 13 C 3.490545 2.755799 0.000000 14 H 2.444953 3.076823 2.217982 0.000000 15 H 4.276522 3.761736 1.096322 2.455338 0.000000 16 H 3.800200 2.592035 1.096505 3.066130 1.765914 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): 4.5381488 3.6241062 2.2987444 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 227.6950954253 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.594966312 A.U. after 10 cycles Convg = 0.6376D-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= 2.94D-14 2.76D-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 0.013115818 -0.000601561 0.001820534 2 6 0.002554314 -0.000320010 -0.000125025 3 1 0.001780163 -0.000391544 0.000351405 4 1 0.000803166 0.000204050 -0.000058402 5 6 -0.001096198 0.001130276 0.000384413 6 1 0.000416616 -0.000288386 0.000122018 7 1 -0.000068023 0.000041640 0.000187350 8 1 -0.000115000 0.000227567 0.000037599 9 6 -0.013115757 -0.000604596 -0.001820551 10 6 -0.002554079 -0.000320645 0.000125173 11 1 -0.001780078 -0.000391953 -0.000351404 12 1 -0.000803237 0.000203853 0.000058398 13 6 0.001095865 0.001130529 -0.000384535 14 1 -0.000416516 -0.000288485 -0.000122000 15 1 0.000068008 0.000041654 -0.000187366 16 1 0.000114937 0.000227611 -0.000037609 ------------------------------------------------------------------- Cartesian Forces: Max 0.013115818 RMS 0.002809852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32349 NET REACTION COORDINATE UP TO THIS POINT = 4.20416 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339757 1.206007 0.326412 2 6 0 1.448046 0.015776 -0.271859 3 1 0 1.745931 2.113079 -0.115237 4 1 0 0.865412 1.318349 1.296186 5 6 0 0.756091 -1.220259 0.222950 6 1 0 1.922138 -0.043062 -1.252306 7 1 0 1.234391 -2.129190 -0.160823 8 1 0 0.792033 -1.271792 1.317742 9 6 0 -1.340031 1.205704 -0.326409 10 6 0 -1.448049 0.015447 0.271859 11 1 0 -1.746413 2.112681 0.115242 12 1 0 -0.865708 1.318157 -1.296181 13 6 0 -0.755814 -1.220430 -0.222952 14 1 0 -1.922131 -0.043503 1.252304 15 1 0 -1.233907 -2.129470 0.160819 16 1 0 -0.791743 -1.271970 -1.317744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336527 0.000000 3 H 1.087570 2.124134 0.000000 4 H 1.085397 2.120123 1.843645 0.000000 5 C 2.497627 1.500474 3.493608 2.758318 0.000000 6 H 2.095637 1.090643 2.443956 3.076511 2.218522 7 H 3.372245 2.158438 4.273241 3.760923 1.096452 8 H 2.724377 2.148259 3.797460 2.591270 1.096593 9 C 2.758159 3.031877 3.223521 2.740344 3.252818 10 C 3.031877 2.946693 3.840757 2.845858 2.527370 11 H 3.223523 3.840758 3.499941 2.974428 4.169247 12 H 2.740340 2.845855 2.974422 3.117234 3.373655 13 C 3.252817 2.527369 4.169246 3.373656 1.576288 14 H 3.613650 3.699281 4.469418 3.102735 3.101161 15 H 4.216228 3.461526 5.191807 4.193287 2.188748 16 H 3.658813 2.787261 4.398223 4.035907 2.184538 6 7 8 9 10 6 H 0.000000 7 H 2.452806 0.000000 8 H 3.064647 1.765493 0.000000 9 C 3.613648 4.216229 3.658814 0.000000 10 C 3.699279 3.461527 2.787261 1.336527 0.000000 11 H 4.469416 5.191808 4.398224 1.087570 2.124134 12 H 3.102729 4.193287 4.035906 1.085397 2.120124 13 C 3.101159 2.188748 2.184538 2.497627 1.500473 14 H 4.588189 4.038645 2.979877 2.095636 1.090643 15 H 4.038643 2.489167 2.485662 3.372245 2.158438 16 H 2.979873 2.485662 3.074758 2.724377 2.148259 11 12 13 14 15 11 H 0.000000 12 H 1.843645 0.000000 13 C 3.493608 2.758319 0.000000 14 H 2.443955 3.076512 2.218521 0.000000 15 H 4.273241 3.760924 1.096452 2.452805 0.000000 16 H 3.797461 2.591272 1.096593 3.064647 1.765493 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): 4.5500677 3.5536406 2.2739762 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 227.1318401101 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.596890280 A.U. after 10 cycles Convg = 0.7009D-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 3.18D-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 2.61D-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 0.011561800 -0.000636679 0.001417389 2 6 0.002604622 -0.000355758 -0.000016412 3 1 0.001547466 -0.000378341 0.000284695 4 1 0.000786083 0.000181667 -0.000028321 5 6 -0.000833779 0.001191547 0.000503660 6 1 0.000358749 -0.000267998 0.000100391 7 1 -0.000064713 0.000040302 0.000196181 8 1 -0.000115645 0.000227116 0.000046478 9 6 -0.011561684 -0.000639345 -0.001417373 10 6 -0.002604457 -0.000356407 0.000016533 11 1 -0.001547389 -0.000378701 -0.000284696 12 1 -0.000786173 0.000181474 0.000028297 13 6 0.000833476 0.001191733 -0.000503774 14 1 -0.000358648 -0.000268080 -0.000100364 15 1 0.000064704 0.000040313 -0.000196198 16 1 0.000115588 0.000227159 -0.000046486 ------------------------------------------------------------------- Cartesian Forces: Max 0.011561800 RMS 0.002491334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32350 NET REACTION COORDINATE UP TO THIS POINT = 4.52767 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369125 1.204290 0.329938 2 6 0 1.454963 0.014527 -0.271858 3 1 0 1.793615 2.104370 -0.108663 4 1 0 0.889265 1.323498 1.296435 5 6 0 0.754009 -1.217014 0.224464 6 1 0 1.933058 -0.051177 -1.249973 7 1 0 1.232378 -2.128134 -0.154361 8 1 0 0.788328 -1.264421 1.319576 9 6 0 -1.369398 1.203979 -0.329935 10 6 0 -1.454967 0.014195 0.271858 11 1 0 -1.794095 2.103961 0.108668 12 1 0 -0.889563 1.323300 -1.296431 13 6 0 -0.753732 -1.217185 -0.224467 14 1 0 -1.933049 -0.051620 1.249972 15 1 0 -1.231894 -2.128414 0.154356 16 1 0 -0.788040 -1.264597 -1.319579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336062 0.000000 3 H 1.087523 2.123384 0.000000 4 H 1.085630 2.119661 1.844427 0.000000 5 C 2.500441 1.501455 3.496190 2.760727 0.000000 6 H 2.095313 1.090688 2.443034 3.076269 2.218851 7 H 3.370207 2.157393 4.269797 3.759827 1.096579 8 H 2.722359 2.147737 3.794631 2.589990 1.096675 9 C 2.816903 3.065158 3.296107 2.785843 3.267633 10 C 3.065157 2.960291 3.881611 2.873926 2.529366 11 H 3.296108 3.881613 3.594287 3.036500 4.187496 12 H 2.785841 2.873925 3.036496 3.144388 3.386391 13 C 3.267633 2.529366 4.187495 3.386391 1.573156 14 H 3.650770 3.714696 4.514665 3.139834 3.103238 15 H 4.231199 3.463099 5.209543 4.209436 2.186178 16 H 3.670105 2.786565 4.413751 4.044146 2.182716 6 7 8 9 10 6 H 0.000000 7 H 2.450524 0.000000 8 H 3.063487 1.765126 0.000000 9 C 3.650768 4.231199 3.670105 0.000000 10 C 3.714695 3.463099 2.786565 1.336063 0.000000 11 H 4.514665 5.209544 4.413752 1.087523 2.123384 12 H 3.139831 4.209436 4.044145 1.085630 2.119662 13 C 3.103237 2.186178 2.182716 2.500441 1.501454 14 H 4.603967 4.037820 2.980205 2.095313 1.090688 15 H 4.037819 2.483534 2.487071 3.370206 2.157393 16 H 2.980203 2.487070 3.074098 2.722360 2.147737 11 12 13 14 15 11 H 0.000000 12 H 1.844427 0.000000 13 C 3.496190 2.760728 0.000000 14 H 2.443033 3.076269 2.218851 0.000000 15 H 4.269796 3.759827 1.096579 2.450524 0.000000 16 H 3.794631 2.589991 1.096675 3.063486 1.765126 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): 4.5641182 3.4834008 2.2492293 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 226.5713674102 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.598593438 A.U. after 10 cycles Convg = 0.5729D-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= 3.04D-14 2.61D-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 0.010133694 -0.000653339 0.001081312 2 6 0.002533472 -0.000377685 0.000064011 3 1 0.001330298 -0.000356565 0.000222522 4 1 0.000753915 0.000155937 -0.000005709 5 6 -0.000663714 0.001213547 0.000609432 6 1 0.000297613 -0.000245713 0.000077802 7 1 -0.000062874 0.000038803 0.000206555 8 1 -0.000119612 0.000226676 0.000053596 9 6 -0.010133543 -0.000655686 -0.001081257 10 6 -0.002533341 -0.000378300 -0.000063937 11 1 -0.001330215 -0.000356876 -0.000222515 12 1 -0.000754015 0.000155754 0.000005673 13 6 0.000663413 0.001213690 -0.000609537 14 1 -0.000297518 -0.000245779 -0.000077774 15 1 0.000062868 0.000038813 -0.000206572 16 1 0.000119559 0.000226720 -0.000053602 ------------------------------------------------------------------- Cartesian Forces: Max 0.010133694 RMS 0.002197995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32351 NET REACTION COORDINATE UP TO THIS POINT = 4.85117 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398281 1.202329 0.333014 2 6 0 1.462455 0.013061 -0.271667 3 1 0 1.840123 2.095146 -0.103169 4 1 0 0.915141 1.328495 1.297246 5 6 0 0.752077 -1.213311 0.226491 6 1 0 1.943171 -0.059618 -1.248057 7 1 0 1.230196 -2.127052 -0.146657 8 1 0 0.783924 -1.256078 1.321946 9 6 0 -1.398555 1.202012 -0.333011 10 6 0 -1.462458 0.012728 0.271667 11 1 0 -1.840601 2.094727 0.103174 12 1 0 -0.915444 1.328291 -1.297243 13 6 0 -0.751801 -1.213481 -0.226494 14 1 0 -1.943158 -0.060063 1.248056 15 1 0 -1.229713 -2.127332 0.146652 16 1 0 -0.783638 -1.256252 -1.321949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335707 0.000000 3 H 1.087476 2.122758 0.000000 4 H 1.085857 2.119294 1.845131 0.000000 5 C 2.502847 1.502261 3.498344 2.762949 0.000000 6 H 2.095041 1.090737 2.442211 3.076080 2.219010 7 H 3.367954 2.156307 4.266247 3.758314 1.096704 8 H 2.720144 2.147259 3.791729 2.588019 1.096752 9 C 2.875045 3.098829 3.367425 2.833183 3.282079 10 C 3.098829 2.974950 3.922245 2.904485 2.531675 11 H 3.367426 3.922246 3.686503 3.099522 4.204795 12 H 2.833184 2.904486 3.099521 3.175282 3.400314 13 C 3.282079 2.531675 4.204794 3.400313 1.570620 14 H 3.687296 3.730027 4.558942 3.178111 3.104492 15 H 4.245907 3.464685 5.226435 4.226939 2.183873 16 H 3.680257 2.785531 4.427349 4.053018 2.181268 6 7 8 9 10 6 H 0.000000 7 H 2.448612 0.000000 8 H 3.062725 1.764809 0.000000 9 C 3.687296 4.245907 3.680258 0.000000 10 C 3.730027 3.464685 2.785531 1.335707 0.000000 11 H 4.558942 5.226436 4.427350 1.087476 2.122758 12 H 3.178111 4.226940 4.053019 1.085857 2.119294 13 C 3.104492 2.183873 2.181269 2.502847 1.502260 14 H 4.618889 4.035821 2.978739 2.095041 1.090737 15 H 4.035821 2.477334 2.489003 3.367954 2.156306 16 H 2.978738 2.489003 3.073668 2.720144 2.147258 11 12 13 14 15 11 H 0.000000 12 H 1.845131 0.000000 13 C 3.498343 2.762950 0.000000 14 H 2.442210 3.076080 2.219009 0.000000 15 H 4.266246 3.758315 1.096704 2.448612 0.000000 16 H 3.791729 2.588020 1.096752 3.062725 1.764809 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): 4.5801960 3.4140048 2.2247284 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 226.0199460592 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=19757851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600093057 A.U. after 10 cycles Convg = 0.5405D-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 6.99D-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= 7.75D-05 1.39D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.28D-08 3.37D-05. 15 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= 3.12D-14 2.71D-08. Inverted reduced A of dimension 258 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 0.008849276 -0.000656568 0.000807316 2 6 0.002366459 -0.000383875 0.000122408 3 1 0.001130198 -0.000328291 0.000166152 4 1 0.000709814 0.000129642 0.000010618 5 6 -0.000550129 0.001199846 0.000703019 6 1 0.000236688 -0.000222801 0.000056702 7 1 -0.000060510 0.000037796 0.000217283 8 1 -0.000124769 0.000225732 0.000058571 9 6 -0.008849151 -0.000658659 -0.000807241 10 6 -0.002366308 -0.000384433 -0.000122365 11 1 -0.001130110 -0.000328546 -0.000166132 12 1 -0.000709907 0.000129469 -0.000010651 13 6 0.000549821 0.001199956 -0.000703128 14 1 -0.000236594 -0.000222852 -0.000056673 15 1 0.000060504 0.000037806 -0.000217302 16 1 0.000124718 0.000225777 -0.000058577 ------------------------------------------------------------------- Cartesian Forces: Max 0.008849276 RMS 0.001931712 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32351 NET REACTION COORDINATE UP TO THIS POINT = 5.17468 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427255 1.200130 0.335674 2 6 0 1.470300 0.011393 -0.271301 3 1 0 1.885199 2.085537 -0.098874 4 1 0 0.942877 1.333240 1.298601 5 6 0 0.750203 -1.209183 0.229103 6 1 0 1.952141 -0.068341 -1.246645 7 1 0 1.227884 -2.125953 -0.137488 8 1 0 0.778665 -1.246642 1.324920 9 6 0 -1.427528 1.199806 -0.335671 10 6 0 -1.470302 0.011058 0.271301 11 1 0 -1.885674 2.085108 0.098880 12 1 0 -0.943183 1.333030 -1.298599 13 6 0 -0.749928 -1.209352 -0.229106 14 1 0 -1.952124 -0.068787 1.246646 15 1 0 -1.227401 -2.126232 0.137482 16 1 0 -0.778381 -1.246815 -1.324924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335427 0.000000 3 H 1.087424 2.122250 0.000000 4 H 1.086080 2.118973 1.845768 0.000000 5 C 2.504904 1.502913 3.500138 2.764935 0.000000 6 H 2.094816 1.090791 2.441526 3.075926 2.219010 7 H 3.365480 2.155207 4.262652 3.756275 1.096830 8 H 2.717714 2.146842 3.788803 2.585237 1.096827 9 C 2.932659 3.132710 3.437260 2.882268 3.296165 10 C 3.132710 2.990243 3.962308 2.937166 2.534050 11 H 3.437260 3.962308 3.776055 3.163121 4.221037 12 H 2.882271 2.937170 3.163124 3.209777 3.415300 13 C 3.296165 2.534050 4.221037 3.415297 1.568550 14 H 3.722932 3.744806 4.601803 3.217050 3.104588 15 H 4.260418 3.466141 5.242437 4.245734 2.181810 16 H 3.689167 2.783841 4.438741 4.062302 2.180134 6 7 8 9 10 6 H 0.000000 7 H 2.447151 0.000000 8 H 3.062415 1.764546 0.000000 9 C 3.722933 4.260418 3.689167 0.000000 10 C 3.744807 3.466141 2.783841 1.335427 0.000000 11 H 4.601804 5.242437 4.438742 1.087424 2.122250 12 H 3.217054 4.245736 4.062305 1.086080 2.118974 13 C 3.104589 2.181810 2.180134 2.504903 1.502912 14 H 4.632470 4.032395 2.975008 2.094816 1.090791 15 H 4.032395 2.470635 2.491584 3.365480 2.155207 16 H 2.975009 2.491584 3.073445 2.717713 2.146842 11 12 13 14 15 11 H 0.000000 12 H 1.845768 0.000000 13 C 3.500137 2.764936 0.000000 14 H 2.441525 3.075927 2.219010 0.000000 15 H 4.262651 3.756275 1.096830 2.447151 0.000000 16 H 3.788802 2.585237 1.096827 3.062416 1.764546 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): 4.5981433 3.3459761 2.2006678 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 225.4828057851 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=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601408689 A.U. after 10 cycles Convg = 0.4431D-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. 15 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= 3.00D-14 2.70D-08. Inverted reduced A of dimension 258 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 0.007715577 -0.000653825 0.000592577 2 6 0.002134139 -0.000373828 0.000162349 3 1 0.000953272 -0.000295663 0.000116322 4 1 0.000660148 0.000105614 0.000021812 5 6 -0.000474604 0.001157435 0.000781134 6 1 0.000177888 -0.000199879 0.000038319 7 1 -0.000057377 0.000037829 0.000226815 8 1 -0.000129648 0.000223625 0.000060800 9 6 -0.007715518 -0.000655680 -0.000592507 10 6 -0.002133950 -0.000374324 -0.000162305 11 1 -0.000953188 -0.000295871 -0.000116295 12 1 -0.000660222 0.000105454 -0.000021834 13 6 0.000474309 0.001157520 -0.000781255 14 1 -0.000177793 -0.000199916 -0.000038289 15 1 0.000057370 0.000037838 -0.000226834 16 1 0.000129597 0.000223671 -0.000060808 ------------------------------------------------------------------- Cartesian Forces: Max 0.007715577 RMS 0.001693885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32351 NET REACTION COORDINATE UP TO THIS POINT = 5.49819 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456067 1.197693 0.337963 2 6 0 1.478258 0.009547 -0.270778 3 1 0 1.928699 2.075643 -0.095857 4 1 0 0.972342 1.337687 1.300493 5 6 0 0.748309 -1.204672 0.232353 6 1 0 1.959629 -0.077277 -1.245816 7 1 0 1.225497 -2.124830 -0.126693 8 1 0 0.772436 -1.236037 1.328539 9 6 0 -1.456340 1.197362 -0.337960 10 6 0 -1.478259 0.009209 0.270779 11 1 0 -1.929170 2.075204 0.095863 12 1 0 -0.972652 1.337469 -1.300492 13 6 0 -0.748036 -1.204841 -0.232357 14 1 0 -1.959608 -0.077725 1.245818 15 1 0 -1.225014 -2.125109 0.126686 16 1 0 -0.772155 -1.236208 -1.328542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335197 0.000000 3 H 1.087371 2.121851 0.000000 4 H 1.086302 2.118678 1.846345 0.000000 5 C 2.506678 1.503427 3.501644 2.766713 0.000000 6 H 2.094631 1.090851 2.440990 3.075800 2.218851 7 H 3.362771 2.154115 4.259040 3.753660 1.096956 8 H 2.715075 2.146504 3.785905 2.581628 1.096899 9 C 2.989814 3.166589 3.505492 2.933039 3.309910 10 C 3.166587 3.005707 4.001491 2.971634 2.536255 11 H 3.505492 4.001491 3.862630 3.227048 4.236167 12 H 2.933045 2.971640 3.227055 3.247788 3.431297 13 C 3.309910 2.536256 4.236168 3.431294 1.566845 14 H 3.757357 3.758537 4.642845 3.256180 3.103214 15 H 4.274792 3.467334 5.257542 4.265811 2.179994 16 H 3.696767 2.781209 4.447750 4.071858 2.179266 6 7 8 9 10 6 H 0.000000 7 H 2.446193 0.000000 8 H 3.062590 1.764345 0.000000 9 C 3.757360 4.274792 3.696768 0.000000 10 C 3.758539 3.467333 2.781209 1.335197 0.000000 11 H 4.642848 5.257541 4.447750 1.087371 2.121851 12 H 3.256189 4.265814 4.071863 1.086302 2.118679 13 C 3.103216 2.179994 2.179266 2.506677 1.503426 14 H 4.644207 4.027321 2.968601 2.094631 1.090851 15 H 4.027323 2.463575 2.494936 3.362770 2.154115 16 H 2.968604 2.494935 3.073408 2.715074 2.146503 11 12 13 14 15 11 H 0.000000 12 H 1.846345 0.000000 13 C 3.501643 2.766714 0.000000 14 H 2.440989 3.075801 2.218851 0.000000 15 H 4.259039 3.753660 1.096956 2.446194 0.000000 16 H 3.785903 2.581627 1.096899 3.062590 1.764346 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): 4.6177783 3.2797611 2.1772215 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 224.9644350966 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=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602561183 A.U. after 10 cycles Convg = 0.4264D-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. 15 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= 2.85D-14 2.69D-08. Inverted reduced A of dimension 258 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 0.006719083 -0.000647280 0.000428336 2 6 0.001869584 -0.000349808 0.000187857 3 1 0.000802761 -0.000262798 0.000074675 4 1 0.000610800 0.000085164 0.000028065 5 6 -0.000424631 0.001094350 0.000838640 6 1 0.000123262 -0.000177121 0.000023429 7 1 -0.000053895 0.000039168 0.000233525 8 1 -0.000132903 0.000219454 0.000059833 9 6 -0.006719080 -0.000648897 -0.000428272 10 6 -0.001869373 -0.000350234 -0.000187807 11 1 -0.000802691 -0.000262971 -0.000074645 12 1 -0.000610863 0.000085023 -0.000028076 13 6 0.000424374 0.001094427 -0.000838771 14 1 -0.000123170 -0.000177148 -0.000023402 15 1 0.000053890 0.000039177 -0.000233544 16 1 0.000132852 0.000219497 -0.000059843 ------------------------------------------------------------------- Cartesian Forces: Max 0.006719083 RMS 0.001482668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32350 NET REACTION COORDINATE UP TO THIS POINT = 5.82169 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484713 1.195020 0.339919 2 6 0 1.486119 0.007555 -0.270113 3 1 0 1.970633 2.065509 -0.094132 4 1 0 1.003452 1.341833 1.302917 5 6 0 0.746336 -1.199826 0.236262 6 1 0 1.965375 -0.086340 -1.245613 7 1 0 1.223082 -2.123664 -0.114202 8 1 0 0.765182 -1.224247 1.332799 9 6 0 -1.484986 1.194683 -0.339916 10 6 0 -1.486119 0.007216 0.270114 11 1 0 -1.971102 2.065060 0.094141 12 1 0 -1.003765 1.341609 -1.302917 13 6 0 -0.746063 -1.199995 -0.236267 14 1 0 -1.965348 -0.086790 1.245616 15 1 0 -1.222599 -2.123943 0.114194 16 1 0 -0.764903 -1.224415 -1.332804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334997 0.000000 3 H 1.087322 2.121533 0.000000 4 H 1.086522 2.118417 1.846860 0.000000 5 C 2.508234 1.503817 3.502925 2.768374 0.000000 6 H 2.094477 1.090918 2.440572 3.075708 2.218527 7 H 3.359813 2.153042 4.255398 3.750485 1.097082 8 H 2.712266 2.146256 3.783086 2.577292 1.096971 9 C 3.046521 3.200252 3.572121 2.985444 3.323320 10 C 3.200249 3.020934 4.039602 3.007631 2.538099 11 H 3.572119 4.039602 3.946229 3.291226 4.250194 12 H 2.985452 3.007641 3.291236 3.289268 3.448306 13 C 3.323319 2.538101 4.250195 3.448301 1.565419 14 H 3.790283 3.770804 4.681801 3.295151 3.100141 15 H 4.289057 3.468159 5.271778 4.287187 2.178439 16 H 3.703031 2.777437 4.454331 4.081633 2.178627 6 7 8 9 10 6 H 0.000000 7 H 2.445767 0.000000 8 H 3.063250 1.764210 0.000000 9 C 3.790290 4.289057 3.703033 0.000000 10 C 3.770807 3.468158 2.777436 1.334997 0.000000 11 H 4.681806 5.271777 4.454331 1.087322 2.121532 12 H 3.295165 4.287191 4.081640 1.086522 2.118418 13 C 3.100145 2.178439 2.178627 2.508233 1.503816 14 H 4.653687 4.020454 2.959257 2.094476 1.090918 15 H 4.020457 2.456323 2.499144 3.359813 2.153042 16 H 2.959262 2.499144 3.073532 2.712265 2.146255 11 12 13 14 15 11 H 0.000000 12 H 1.846860 0.000000 13 C 3.502924 2.768375 0.000000 14 H 2.440571 3.075708 2.218526 0.000000 15 H 4.255397 3.750485 1.097082 2.445768 0.000000 16 H 3.783085 2.577290 1.096971 3.063251 1.764211 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): 4.6389369 3.2156927 2.1545220 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 224.4682140794 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=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603570014 A.U. after 10 cycles Convg = 0.5149D-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 5.02D+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= 9.72D+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. 15 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= 2.69D-14 2.67D-08. Inverted reduced A of dimension 258 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 0.005839658 -0.000635037 0.000302288 2 6 0.001600351 -0.000315331 0.000203507 3 1 0.000676141 -0.000232865 0.000041754 4 1 0.000563776 0.000068048 0.000029029 5 6 -0.000389351 0.001016903 0.000870665 6 1 0.000075191 -0.000154692 0.000012902 7 1 -0.000050645 0.000041695 0.000235851 8 1 -0.000133407 0.000212216 0.000055385 9 6 -0.005839690 -0.000636420 -0.000302220 10 6 -0.001600136 -0.000315673 -0.000203465 11 1 -0.000676089 -0.000233014 -0.000041725 12 1 -0.000563838 0.000067928 -0.000029027 13 6 0.000389145 0.001016988 -0.000870800 14 1 -0.000075105 -0.000154707 -0.000012882 15 1 0.000050640 0.000041707 -0.000235869 16 1 0.000133358 0.000212256 -0.000055396 ------------------------------------------------------------------- Cartesian Forces: Max 0.005839690 RMS 0.001294780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32350 NET REACTION COORDINATE UP TO THIS POINT = 6.14519 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513175 1.192119 0.341567 2 6 0 1.493728 0.005450 -0.269312 3 1 0 2.011102 2.055141 -0.093678 4 1 0 1.036121 1.345711 1.305840 5 6 0 0.744242 -1.194695 0.240812 6 1 0 1.969246 -0.095441 -1.246023 7 1 0 1.220669 -2.122430 -0.100058 8 1 0 0.756915 -1.211332 1.337654 9 6 0 -1.513448 1.191775 -0.341563 10 6 0 -1.493727 0.005110 0.269313 11 1 0 -2.011569 2.054683 0.093688 12 1 0 -1.036438 1.345480 -1.305840 13 6 0 -0.743970 -1.194864 -0.240817 14 1 0 -1.969215 -0.095891 1.246027 15 1 0 -1.220186 -2.122708 0.100049 16 1 0 -0.756639 -1.211497 -1.337659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334816 0.000000 3 H 1.087280 2.121263 0.000000 4 H 1.086736 2.118209 1.847304 0.000000 5 C 2.509639 1.504096 3.504034 2.770044 0.000000 6 H 2.094338 1.090991 2.440216 3.075654 2.218034 7 H 3.356609 2.151995 4.251697 3.746813 1.097208 8 H 2.709371 2.146111 3.780416 2.572438 1.097041 9 C 3.102759 3.233527 3.637211 3.039397 3.336400 10 C 3.233523 3.035623 4.076545 3.044952 2.539459 11 H 3.637208 4.076547 4.027033 3.355647 4.263168 12 H 3.039407 3.044965 3.355661 3.334123 3.466330 13 C 3.336399 2.539461 4.263169 3.466323 1.564207 14 H 3.821526 3.781336 4.718546 3.333742 3.095267 15 H 4.303216 3.468546 5.285184 4.309847 2.177154 16 H 3.707995 2.772450 4.458566 4.091624 2.178187 6 7 8 9 10 6 H 0.000000 7 H 2.445871 0.000000 8 H 3.064367 1.764138 0.000000 9 C 3.821535 4.303216 3.707997 0.000000 10 C 3.781341 3.468545 2.772449 1.334816 0.000000 11 H 4.718554 5.285183 4.458565 1.087280 2.121262 12 H 3.333762 4.309853 4.091633 1.086736 2.118210 13 C 3.095273 2.177154 2.178187 2.509639 1.504096 14 H 4.660664 4.011752 2.946928 2.094338 1.090991 15 H 4.011757 2.449043 2.504236 3.356608 2.151995 16 H 2.946936 2.504236 3.073783 2.709370 2.146111 11 12 13 14 15 11 H 0.000000 12 H 1.847303 0.000000 13 C 3.504033 2.770046 0.000000 14 H 2.440215 3.075655 2.218033 0.000000 15 H 4.251696 3.746813 1.097208 2.445873 0.000000 16 H 3.780415 2.572437 1.097041 3.064368 1.764138 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): 4.6614742 3.1539645 2.1326372 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 223.9959391721 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=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.604452206 A.U. after 10 cycles Convg = 0.3868D-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= 6.09D-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. 15 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= 2.52D-14 2.65D-08. Inverted reduced A of dimension 258 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 0.005066502 -0.000615389 0.000205070 2 6 0.001345673 -0.000273734 0.000212081 3 1 0.000569501 -0.000207015 0.000016812 4 1 0.000518395 0.000053406 0.000025634 5 6 -0.000360258 0.000929794 0.000873876 6 1 0.000035321 -0.000132826 0.000007222 7 1 -0.000048032 0.000045086 0.000232581 8 1 -0.000130492 0.000201438 0.000047430 9 6 -0.005066559 -0.000616550 -0.000204994 10 6 -0.001345467 -0.000273996 -0.000212054 11 1 -0.000569464 -0.000207147 -0.000016783 12 1 -0.000518449 0.000053295 -0.000025618 13 6 0.000360099 0.000929892 -0.000874011 14 1 -0.000035243 -0.000132831 -0.000007211 15 1 0.000048027 0.000045100 -0.000232596 16 1 0.000130446 0.000201475 -0.000047440 ------------------------------------------------------------------- Cartesian Forces: Max 0.005066559 RMS 0.001128362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32351 NET REACTION COORDINATE UP TO THIS POINT = 6.46870 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541449 1.189000 0.342932 2 6 0 1.500985 0.003276 -0.268380 3 1 0 2.050242 2.044537 -0.094431 4 1 0 1.070242 1.349342 1.309207 5 6 0 0.742016 -1.189332 0.245930 6 1 0 1.971237 -0.104473 -1.246995 7 1 0 1.218265 -2.121090 -0.084452 8 1 0 0.747743 -1.197446 1.342995 9 6 0 -1.541723 1.188649 -0.342928 10 6 0 -1.500983 0.002934 0.268382 11 1 0 -2.050708 2.044069 0.094442 12 1 0 -1.070562 1.349104 -1.309207 13 6 0 -0.741745 -1.189500 -0.245936 14 1 0 -1.971200 -0.104924 1.247001 15 1 0 -1.217782 -2.121368 0.084443 16 1 0 -0.747471 -1.197609 -1.343001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334646 0.000000 3 H 1.087244 2.121010 0.000000 4 H 1.086938 2.118069 1.847673 0.000000 5 C 2.510969 1.504282 3.505027 2.771851 0.000000 6 H 2.094196 1.091070 2.439854 3.075637 2.217370 7 H 3.353178 2.150975 4.247909 3.742739 1.097333 8 H 2.706514 2.146075 3.777982 2.567348 1.097110 9 C 3.158537 3.266304 3.700880 3.094791 3.349181 10 C 3.266298 3.049578 4.112295 3.083395 2.540284 11 H 3.700876 4.112298 4.105297 3.420325 4.275177 12 H 3.094803 3.083412 3.420341 3.382179 3.485333 13 C 3.349179 2.540287 4.275177 3.485324 1.563163 14 H 3.851011 3.790008 4.753064 3.371814 3.088628 15 H 4.317257 3.468471 5.297805 4.333697 2.176138 16 H 3.711796 2.766313 4.460676 4.101859 2.177921 6 7 8 9 10 6 H 0.000000 7 H 2.446471 0.000000 8 H 3.065873 1.764119 0.000000 9 C 3.851024 4.317259 3.711798 0.000000 10 C 3.790014 3.468469 2.766311 1.334646 0.000000 11 H 4.753075 5.297805 4.460676 1.087244 2.121010 12 H 3.371839 4.333705 4.101869 1.086938 2.118070 13 C 3.088636 2.176138 2.177921 2.510969 1.504282 14 H 4.665064 4.001298 2.931804 2.094196 1.091070 15 H 4.001304 2.441895 2.510155 3.353177 2.150975 16 H 2.931814 2.510155 3.074124 2.706513 2.146075 11 12 13 14 15 11 H 0.000000 12 H 1.847673 0.000000 13 C 3.505026 2.771854 0.000000 14 H 2.439853 3.075637 2.217369 0.000000 15 H 4.247908 3.742740 1.097333 2.446472 0.000000 16 H 3.777982 2.567348 1.097110 3.065874 1.764120 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): 4.6852504 3.0946190 2.1115621 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 223.5475297577 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=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605223282 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. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.75D-11 8.66D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.35D-14 2.61D-08. Inverted reduced A of dimension 258 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 0.004397713 -0.000590676 0.000134150 2 6 0.001119302 -0.000227021 0.000214035 3 1 0.000480400 -0.000185298 -0.000000785 4 1 0.000475198 0.000039944 0.000020214 5 6 -0.000332114 0.000838885 0.000847395 6 1 0.000004109 -0.000111639 0.000005892 7 1 -0.000046107 0.000048794 0.000223194 8 1 -0.000124069 0.000187628 0.000036544 9 6 -0.004397766 -0.000591643 -0.000134076 10 6 -0.001119132 -0.000227223 -0.000214016 11 1 -0.000480372 -0.000185415 0.000000809 12 1 -0.000475238 0.000039832 -0.000020192 13 6 0.000331993 0.000838997 -0.000847518 14 1 -0.000004046 -0.000111637 -0.000005890 15 1 0.000046100 0.000048809 -0.000223207 16 1 0.000124028 0.000187664 -0.000036552 ------------------------------------------------------------------- Cartesian Forces: Max 0.004397766 RMS 0.000983226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32351 NET REACTION COORDINATE UP TO THIS POINT = 6.79221 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.569561 1.185661 0.344087 2 6 0 1.507837 0.001094 -0.267343 3 1 0 2.088205 2.033700 -0.096222 4 1 0 1.105737 1.352657 1.313019 5 6 0 0.739673 -1.183790 0.251478 6 1 0 1.971413 -0.113270 -1.248482 7 1 0 1.215863 -2.119603 -0.067747 8 1 0 0.737887 -1.182821 1.348651 9 6 0 -1.569836 1.185305 -0.344082 10 6 0 -1.507833 0.000750 0.267345 11 1 0 -2.088669 2.033223 0.096235 12 1 0 -1.106061 1.352411 -1.313019 13 6 0 -0.739403 -1.183957 -0.251484 14 1 0 -1.971373 -0.113722 1.248489 15 1 0 -1.215381 -2.119879 0.067736 16 1 0 -0.737617 -1.182981 -1.348657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334488 0.000000 3 H 1.087214 2.120754 0.000000 4 H 1.087129 2.118006 1.847978 0.000000 5 C 2.512288 1.504394 3.505949 2.773885 0.000000 6 H 2.094036 1.091154 2.439431 3.075650 2.216546 7 H 3.349549 2.149986 4.244021 3.738345 1.097454 8 H 2.703801 2.146139 3.775848 2.562271 1.097175 9 C 3.213937 3.298532 3.763306 3.151616 3.361716 10 C 3.298524 3.062704 4.146873 3.122793 2.540605 11 H 3.763302 4.146878 4.181306 3.485394 4.286351 12 H 3.151628 3.122812 3.485410 3.433384 3.505239 13 C 3.361713 2.540607 4.286350 3.505228 1.562254 14 H 3.878731 3.796818 4.785378 3.409257 3.080397 15 H 4.331151 3.467956 5.309688 4.358535 2.175376 16 H 3.714690 2.759227 4.461043 4.112412 2.177802 6 7 8 9 10 6 H 0.000000 7 H 2.447522 0.000000 8 H 3.067674 1.764143 0.000000 9 C 3.878747 4.331154 3.714694 0.000000 10 C 3.796826 3.467954 2.759225 1.334488 0.000000 11 H 4.785391 5.309688 4.461043 1.087214 2.120754 12 H 3.409286 4.358545 4.112424 1.087129 2.118008 13 C 3.080406 2.175376 2.177802 2.512289 1.504393 14 H 4.666950 3.989299 2.914291 2.094035 1.091154 15 H 3.989306 2.435016 2.516759 3.349548 2.149986 16 H 2.914303 2.516760 3.074505 2.703801 2.146139 11 12 13 14 15 11 H 0.000000 12 H 1.847978 0.000000 13 C 3.505949 2.773888 0.000000 14 H 2.439430 3.075651 2.216545 0.000000 15 H 4.244020 3.738346 1.097454 2.447523 0.000000 16 H 3.775848 2.562271 1.097175 3.067676 1.764144 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): 4.7101639 3.0375369 2.0912327 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 223.1211798826 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=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605898233 A.U. after 10 cycles Convg = 0.3023D-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 4.41D-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= 2.19D-14 2.58D-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 0.003829412 -0.000567304 0.000092569 2 6 0.000929523 -0.000175807 0.000209211 3 1 0.000407037 -0.000167113 -0.000011245 4 1 0.000437013 0.000025874 0.000014517 5 6 -0.000302319 0.000751665 0.000793674 6 1 -0.000019311 -0.000090851 0.000007368 7 1 -0.000044588 0.000052047 0.000208087 8 1 -0.000114482 0.000172002 0.000024161 9 6 -0.003829413 -0.000568122 -0.000092509 10 6 -0.000929417 -0.000175978 -0.000209189 11 1 -0.000407012 -0.000167214 0.000011259 12 1 -0.000437035 0.000025760 -0.000014499 13 6 0.000302215 0.000751785 -0.000793770 14 1 0.000019353 -0.000090844 -0.000007372 15 1 0.000044579 0.000052063 -0.000208097 16 1 0.000114445 0.000172037 -0.000024164 ------------------------------------------------------------------- Cartesian Forces: Max 0.003829413 RMS 0.000858921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32352 NET REACTION COORDINATE UP TO THIS POINT = 7.11574 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.597557 1.182071 0.345181 2 6 0 1.514274 -0.001013 -0.266249 3 1 0 2.125128 2.022658 -0.098726 4 1 0 1.142635 1.355413 1.317415 5 6 0 0.737261 -1.178106 0.257261 6 1 0 1.969845 -0.121568 -1.250487 7 1 0 1.213441 -2.117916 -0.050430 8 1 0 0.727660 -1.167719 1.354402 9 6 0 -1.597832 1.181708 -0.345176 10 6 0 -1.514270 -0.001358 0.266250 11 1 0 -2.125590 2.022172 0.098740 12 1 0 -1.142960 1.355160 -1.317414 13 6 0 -0.736992 -1.178272 -0.257268 14 1 0 -1.969801 -0.122019 1.250493 15 1 0 -1.212958 -2.118191 0.050418 16 1 0 -0.727393 -1.167876 -1.354409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334342 0.000000 3 H 1.087185 2.120483 0.000000 4 H 1.087309 2.118018 1.848232 0.000000 5 C 2.513618 1.504447 3.506820 2.776144 0.000000 6 H 2.093855 1.091239 2.438928 3.075690 2.215590 7 H 3.345738 2.149036 4.240030 3.733635 1.097572 8 H 2.701251 2.146269 3.773990 2.557297 1.097232 9 C 3.269114 3.330205 3.824704 3.210069 3.374064 10 C 3.330195 3.075001 4.180318 3.163056 2.540513 11 H 3.824700 4.180324 4.255302 3.551202 4.296839 12 H 3.210080 3.163075 3.551218 3.488018 3.525942 13 C 3.374060 2.540515 4.296838 3.525931 1.561461 14 H 3.904650 3.801833 4.815441 3.445947 3.070833 15 H 4.344837 3.467062 5.320873 4.384066 2.174833 16 H 3.717022 2.751497 4.460171 4.123426 2.177797 6 7 8 9 10 6 H 0.000000 7 H 2.449018 0.000000 8 H 3.069674 1.764202 0.000000 9 C 3.904668 4.344841 3.717026 0.000000 10 C 3.801841 3.467061 2.751495 1.334342 0.000000 11 H 4.815457 5.320875 4.460172 1.087185 2.120483 12 H 3.445976 4.384076 4.123437 1.087309 2.118018 13 C 3.070842 2.174834 2.177797 2.513619 1.504447 14 H 4.666445 3.976058 2.894924 2.093854 1.091239 15 H 3.976065 2.428494 2.523841 3.345737 2.149036 16 H 2.894936 2.523842 3.074872 2.701251 2.146270 11 12 13 14 15 11 H 0.000000 12 H 1.848232 0.000000 13 C 3.506821 2.776147 0.000000 14 H 2.438927 3.075691 2.215589 0.000000 15 H 4.240029 3.733635 1.097572 2.449019 0.000000 16 H 3.773990 2.557298 1.097232 3.069676 1.764203 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): 4.7362141 2.9824649 2.0715618 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 222.7142272478 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=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606491002 A.U. after 9 cycles Convg = 0.9545D-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= 2.03D-14 2.52D-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 0.003348838 -0.000550552 0.000082254 2 6 0.000776025 -0.000120544 0.000197871 3 1 0.000347075 -0.000151041 -0.000015155 4 1 0.000404559 0.000009582 0.000008028 5 6 -0.000269985 0.000673399 0.000718393 6 1 -0.000036763 -0.000069886 0.000010035 7 1 -0.000043033 0.000054164 0.000188441 8 1 -0.000102108 0.000155328 0.000012261 9 6 -0.003348747 -0.000551267 -0.000082218 10 6 -0.000775995 -0.000120709 -0.000197848 11 1 -0.000347046 -0.000151122 0.000015158 12 1 -0.000404567 0.000009471 -0.000008022 13 6 0.000269872 0.000673514 -0.000718447 14 1 0.000036781 -0.000069876 -0.000010042 15 1 0.000043022 0.000054180 -0.000188450 16 1 0.000102072 0.000155359 -0.000012258 ------------------------------------------------------------------- Cartesian Forces: Max 0.003348838 RMS 0.000753098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32353 NET REACTION COORDINATE UP TO THIS POINT = 7.43927 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.625491 1.178164 0.346425 2 6 0 1.520323 -0.002947 -0.265158 3 1 0 2.161129 2.011459 -0.101477 4 1 0 1.180969 1.357228 1.322605 5 6 0 0.734840 -1.172296 0.263067 6 1 0 1.966605 -0.129037 -1.253046 7 1 0 1.210973 -2.115977 -0.033034 8 1 0 0.717425 -1.152399 1.360027 9 6 0 -1.625764 1.177795 -0.346419 10 6 0 -1.520318 -0.003293 0.265159 11 1 0 -2.161589 2.010966 0.101491 12 1 0 -1.181293 1.356964 -1.322603 13 6 0 -0.734572 -1.172461 -0.263075 14 1 0 -1.966560 -0.129488 1.253052 15 1 0 -1.210490 -2.116252 0.033021 16 1 0 -0.717162 -1.152552 -1.360035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334210 0.000000 3 H 1.087155 2.120202 0.000000 4 H 1.087470 2.118071 1.848444 0.000000 5 C 2.514929 1.504455 3.507633 2.778514 0.000000 6 H 2.093667 1.091325 2.438376 3.075742 2.214550 7 H 3.341733 2.148133 4.235943 3.728513 1.097685 8 H 2.698795 2.146419 3.772304 2.552351 1.097279 9 C 3.324259 3.361342 3.885300 3.270411 3.386274 10 C 3.361333 3.086541 4.212684 3.204085 2.540140 11 H 3.885297 4.212690 4.327481 3.618174 4.306805 12 H 3.270422 3.204103 3.618189 3.546463 3.547263 13 C 3.386270 2.540142 4.306803 3.547253 1.560768 14 H 3.928709 3.805172 4.843163 3.481680 3.060242 15 H 4.358232 3.465878 5.331408 4.409894 2.174462 16 H 3.719175 2.743481 4.458643 4.135027 2.177880 6 7 8 9 10 6 H 0.000000 7 H 2.450988 0.000000 8 H 3.071786 1.764282 0.000000 9 C 3.928727 4.358236 3.719180 0.000000 10 C 3.805180 3.465877 2.743479 1.334209 0.000000 11 H 4.843178 5.331410 4.458645 1.087155 2.120201 12 H 3.481709 4.409903 4.135038 1.087470 2.118071 13 C 3.060250 2.174462 2.177880 2.514930 1.504454 14 H 4.663723 3.961928 2.874294 2.093667 1.091325 15 H 3.961934 2.422364 2.531169 3.341732 2.148134 16 H 2.874306 2.531170 3.075188 2.698795 2.146419 11 12 13 14 15 11 H 0.000000 12 H 1.848444 0.000000 13 C 3.507634 2.778516 0.000000 14 H 2.438375 3.075742 2.214549 0.000000 15 H 4.235942 3.728512 1.097685 2.450989 0.000000 16 H 3.772304 2.552350 1.097279 3.071788 1.764283 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): 4.7635285 2.9290909 2.0524619 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 222.3241119290 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=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607012846 A.U. after 10 cycles Convg = 0.3222D-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= 1.89D-14 2.46D-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 0.002935884 -0.000540892 0.000096063 2 6 0.000651901 -0.000061796 0.000181044 3 1 0.000297748 -0.000135699 -0.000013737 4 1 0.000372426 -0.000008722 -0.000000945 5 6 -0.000235197 0.000604418 0.000627764 6 1 -0.000049239 -0.000048800 0.000013305 7 1 -0.000040903 0.000054531 0.000165479 8 1 -0.000087338 0.000137377 0.000002556 9 6 -0.002935710 -0.000541531 -0.000096057 10 6 -0.000651927 -0.000061958 -0.000181030 11 1 -0.000297715 -0.000135761 0.000013731 12 1 -0.000372415 -0.000008821 0.000000944 13 6 0.000235058 0.000604499 -0.000627773 14 1 0.000049237 -0.000048788 -0.000013309 15 1 0.000040890 0.000054544 -0.000165481 16 1 0.000087300 0.000137398 -0.000002552 ------------------------------------------------------------------- Cartesian Forces: Max 0.002935884 RMS 0.000661656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32353 NET REACTION COORDINATE UP TO THIS POINT = 7.76279 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.653417 1.173874 0.348010 2 6 0 1.526053 -0.004619 -0.264134 3 1 0 2.196410 2.000146 -0.103956 4 1 0 1.220497 1.357745 1.328643 5 6 0 0.732473 -1.166359 0.268692 6 1 0 1.961941 -0.135418 -1.256133 7 1 0 1.208439 -2.113736 -0.016068 8 1 0 0.707542 -1.137109 1.365335 9 6 0 -1.653689 1.173499 -0.348005 10 6 0 -1.526049 -0.004966 0.264135 11 1 0 -2.196867 1.999646 0.103969 12 1 0 -1.220819 1.357472 -1.328641 13 6 0 -0.732207 -1.166524 -0.268699 14 1 0 -1.961896 -0.135868 1.256139 15 1 0 -1.207957 -2.114010 0.016056 16 1 0 -0.707283 -1.137260 -1.365342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334086 0.000000 3 H 1.087125 2.119934 0.000000 4 H 1.087599 2.118098 1.848628 0.000000 5 C 2.516172 1.504432 3.508381 2.780786 0.000000 6 H 2.093492 1.091407 2.437852 3.075768 2.213487 7 H 3.337505 2.147275 4.231766 3.722846 1.097796 8 H 2.696344 2.146547 3.770665 2.547306 1.097316 9 C 3.379555 3.392013 3.945398 3.332572 3.398385 10 C 3.392006 3.097482 4.244133 3.245562 2.539640 11 H 3.945395 4.244138 4.398194 3.686494 4.316451 12 H 3.332582 3.245577 3.686507 3.608487 3.568829 13 C 3.398381 2.539642 4.316449 3.568822 1.560152 14 H 3.951027 3.807131 4.868668 3.516214 3.049031 15 H 4.371252 3.464513 5.341386 4.435467 2.174198 16 H 3.721535 2.735567 4.457112 4.147161 2.178030 6 7 8 9 10 6 H 0.000000 7 H 2.453420 0.000000 8 H 3.073922 1.764362 0.000000 9 C 3.951043 4.371255 3.721539 0.000000 10 C 3.807138 3.464513 2.735565 1.334086 0.000000 11 H 4.868681 5.341388 4.457114 1.087125 2.119933 12 H 3.516239 4.435473 4.147170 1.087598 2.118097 13 C 3.049038 2.174199 2.178029 2.516173 1.504432 14 H 4.659185 3.947341 2.853123 2.093492 1.091407 15 H 3.947347 2.416610 2.538510 3.337504 2.147276 16 H 2.853133 2.538511 3.075440 2.696343 2.146547 11 12 13 14 15 11 H 0.000000 12 H 1.848629 0.000000 13 C 3.508381 2.780786 0.000000 14 H 2.437852 3.075767 2.213486 0.000000 15 H 4.231765 3.722843 1.097796 2.453422 0.000000 16 H 3.770665 2.547303 1.097316 3.073923 1.764363 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): 4.7923602 2.8770888 2.0338239 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 221.9484372381 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=19757865. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607471111 A.U. after 10 cycles Convg = 0.4193D-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= 7.36D+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. 16 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= 1.77D-14 2.40D-08. Inverted reduced A of dimension 259 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 0.002566587 -0.000534289 0.000118298 2 6 0.000549763 -0.000002105 0.000160242 3 1 0.000256180 -0.000120546 -0.000008701 4 1 0.000335471 -0.000025553 -0.000009852 5 6 -0.000197605 0.000540499 0.000526552 6 1 -0.000055602 -0.000028940 0.000017481 7 1 -0.000037963 0.000053139 0.000140154 8 1 -0.000071139 0.000118197 -0.000004302 9 6 -0.002566376 -0.000534867 -0.000118320 10 6 -0.000549817 -0.000002265 -0.000160243 11 1 -0.000256145 -0.000120593 0.000008690 12 1 -0.000335427 -0.000025633 0.000009843 13 6 0.000197439 0.000540532 -0.000526515 14 1 0.000055583 -0.000028929 -0.000017482 15 1 0.000037948 0.000053146 -0.000140149 16 1 0.000071103 0.000118209 0.000004304 ------------------------------------------------------------------- Cartesian Forces: Max 0.002566587 RMS 0.000579643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32352 NET REACTION COORDINATE UP TO THIS POINT = 8.08631 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.681390 1.169152 0.350077 2 6 0 1.531555 -0.005957 -0.263228 3 1 0 2.231256 1.988724 -0.105691 4 1 0 1.260781 1.356770 1.335449 5 6 0 0.730221 -1.160299 0.273947 6 1 0 1.956279 -0.140557 -1.259637 7 1 0 1.205840 -2.111152 -0.000022 8 1 0 0.698348 -1.122109 1.370166 9 6 0 -1.681659 1.168771 -0.350072 10 6 0 -1.531551 -0.006305 0.263229 11 1 0 -2.231708 1.988217 0.105701 12 1 0 -1.261099 1.356486 -1.335445 13 6 0 -0.729956 -1.160464 -0.273954 14 1 0 -1.956237 -0.141006 1.259641 15 1 0 -1.205359 -2.111426 0.000011 16 1 0 -0.698093 -1.122260 -1.370172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333969 0.000000 3 H 1.087095 2.119706 0.000000 4 H 1.087690 2.118044 1.848802 0.000000 5 C 2.517313 1.504394 3.509071 2.782790 0.000000 6 H 2.093342 1.091484 2.437426 3.075740 2.212458 7 H 3.333034 2.146443 4.227485 3.716583 1.097905 8 H 2.693850 2.146626 3.768984 2.542121 1.097347 9 C 3.435157 3.422320 4.005365 3.396215 3.410444 10 C 3.422314 3.108018 4.274922 3.287058 2.539179 11 H 4.005362 4.274926 4.467968 3.756127 4.326024 12 H 3.396221 3.287068 3.756136 3.673357 3.590223 13 C 3.410442 2.539180 4.326023 3.590220 1.559587 14 H 3.971920 3.808157 4.892339 3.549407 3.037698 15 H 4.383841 3.463091 5.350956 4.460227 2.173972 16 H 3.724482 2.728148 4.456256 4.159707 2.178223 6 7 8 9 10 6 H 0.000000 7 H 2.456223 0.000000 8 H 3.075987 1.764418 0.000000 9 C 3.971932 4.383843 3.724484 0.000000 10 C 3.808163 3.463090 2.728146 1.333969 0.000000 11 H 4.892347 5.350957 4.456257 1.087095 2.119706 12 H 3.549423 4.460230 4.159711 1.087690 2.118043 13 C 3.037703 2.173972 2.178223 2.517313 1.504394 14 H 4.653444 3.932806 2.832243 2.093342 1.091484 15 H 3.932810 2.411200 2.545618 3.333033 2.146443 16 H 2.832252 2.545620 3.075630 2.693850 2.146627 11 12 13 14 15 11 H 0.000000 12 H 1.848802 0.000000 13 C 3.509072 2.782789 0.000000 14 H 2.437427 3.075739 2.212458 0.000000 15 H 4.227485 3.716580 1.097904 2.456224 0.000000 16 H 3.768984 2.542117 1.097347 3.075988 1.764418 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): 4.8229718 2.8261589 2.0155087 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 221.5843379176 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607870345 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. 16 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= 1.68D-14 2.35D-08. Inverted reduced A of dimension 259 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 0.002228236 -0.000526609 0.000137524 2 6 0.000462964 0.000056052 0.000138304 3 1 0.000219755 -0.000106198 -0.000002024 4 1 0.000294230 -0.000037630 -0.000014291 5 6 -0.000157888 0.000477941 0.000420296 6 1 -0.000055850 -0.000011576 0.000021870 7 1 -0.000033982 0.000049909 0.000113513 8 1 -0.000054922 0.000098505 -0.000008294 9 6 -0.002228012 -0.000527125 -0.000137562 10 6 -0.000463056 0.000055878 -0.000138322 11 1 -0.000219724 -0.000106237 0.000002009 12 1 -0.000294151 -0.000037682 0.000014264 13 6 0.000157725 0.000477926 -0.000420216 14 1 0.000055815 -0.000011571 -0.000021863 15 1 0.000033967 0.000049910 -0.000113500 16 1 0.000054892 0.000098506 0.000008292 ------------------------------------------------------------------- Cartesian Forces: Max 0.002228236 RMS 0.000504497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32351 NET REACTION COORDINATE UP TO THIS POINT = 8.40982 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.709450 1.163964 0.352762 2 6 0 1.536867 -0.006874 -0.262488 3 1 0 2.265884 1.977198 -0.106306 4 1 0 1.301507 1.354194 1.343022 5 6 0 0.728153 -1.154149 0.278645 6 1 0 1.949941 -0.144275 -1.263478 7 1 0 1.203217 -2.108200 0.014580 8 1 0 0.690174 -1.107717 1.374378 9 6 0 -1.709716 1.163576 -0.352758 10 6 0 -1.536865 -0.007225 0.262488 11 1 0 -2.266333 1.976683 0.106313 12 1 0 -1.301816 1.353900 -1.343016 13 6 0 -0.727890 -1.154313 -0.278651 14 1 0 -1.949904 -0.144723 1.263480 15 1 0 -1.202737 -2.108474 -0.014588 16 1 0 -0.689924 -1.107868 -1.374383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333859 0.000000 3 H 1.087066 2.119529 0.000000 4 H 1.087759 2.117915 1.848974 0.000000 5 C 2.518350 1.504355 3.509721 2.784496 0.000000 6 H 2.093217 1.091554 2.437113 3.075666 2.211505 7 H 3.328317 2.145614 4.223074 3.709797 1.098012 8 H 2.691311 2.146642 3.767225 2.536872 1.097373 9 C 3.491197 3.452304 4.065479 3.461137 3.422531 10 C 3.452303 3.118241 4.305211 3.328268 2.538897 11 H 4.065477 4.305211 4.537201 3.827064 4.335752 12 H 3.461137 3.328269 3.827066 3.740601 3.611214 13 C 3.422532 2.538899 4.335753 3.611217 1.559051 14 H 3.991609 3.808563 4.914441 3.581167 3.026686 15 H 4.395979 3.461734 5.360266 4.483794 2.173719 16 H 3.728437 2.721598 4.456731 4.172749 2.178436 6 7 8 9 10 6 H 0.000000 7 H 2.459274 0.000000 8 H 3.077907 1.764434 0.000000 9 C 3.991613 4.395979 3.728437 0.000000 10 C 3.808566 3.461734 2.721596 1.333859 0.000000 11 H 4.914444 5.360266 4.456730 1.087066 2.119529 12 H 3.581170 4.483792 4.172747 1.087758 2.117913 13 C 3.026688 2.173720 2.178436 2.518349 1.504355 14 H 4.646968 3.918822 2.812414 2.093218 1.091554 15 H 3.918823 2.406130 2.552225 3.328317 2.145614 16 H 2.812418 2.552227 3.075769 2.691310 2.146642 11 12 13 14 15 11 H 0.000000 12 H 1.848975 0.000000 13 C 3.509721 2.784493 0.000000 14 H 2.437114 3.075665 2.211505 0.000000 15 H 4.223075 3.709794 1.098012 2.459275 0.000000 16 H 3.767225 2.536868 1.097373 3.077908 1.764435 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): 4.8554734 2.7761089 1.9973986 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 221.2287713210 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608214934 A.U. after 10 cycles Convg = 0.6132D-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= 6.17D-05 1.12D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.91D-08 2.68D-05. 16 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= 1.60D-14 2.30D-08. Inverted reduced A of dimension 259 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 0.001917521 -0.000516751 0.000153756 2 6 0.000388355 0.000110990 0.000118449 3 1 0.000187325 -0.000093025 0.000004608 4 1 0.000254856 -0.000045359 -0.000014619 5 6 -0.000118749 0.000416995 0.000317002 6 1 -0.000053037 0.000003614 0.000025615 7 1 -0.000028842 0.000044845 0.000087086 8 1 -0.000039858 0.000079088 -0.000009405 9 6 -0.001917251 -0.000517183 -0.000153791 10 6 -0.000388512 0.000110767 -0.000118491 11 1 -0.000187298 -0.000093062 -0.000004626 12 1 -0.000254767 -0.000045379 0.000014566 13 6 0.000118611 0.000416940 -0.000316888 14 1 0.000052983 0.000003606 -0.000025597 15 1 0.000028830 0.000044837 -0.000087066 16 1 0.000039835 0.000079077 0.000009401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917521 RMS 0.000436161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32349 NET REACTION COORDINATE UP TO THIS POINT = 8.73332 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.737592 1.158279 0.356241 2 6 0 1.541939 -0.007260 -0.261946 3 1 0 2.300298 1.965620 -0.105508 4 1 0 1.342656 1.349855 1.351573 5 6 0 0.726342 -1.147975 0.282617 6 1 0 1.942909 -0.146251 -1.267700 7 1 0 1.200653 -2.104874 0.027204 8 1 0 0.683332 -1.094307 1.377859 9 6 0 -1.737853 1.157884 -0.356237 10 6 0 -1.541939 -0.007613 0.261946 11 1 0 -2.300743 1.965097 0.105513 12 1 0 -1.342953 1.349552 -1.351565 13 6 0 -0.726082 -1.148141 -0.282621 14 1 0 -1.942881 -0.146700 1.267697 15 1 0 -1.200172 -2.105149 -0.027209 16 1 0 -0.683085 -1.094461 -1.377863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333760 0.000000 3 H 1.087038 2.119396 0.000000 4 H 1.087824 2.117763 1.849144 0.000000 5 C 2.519296 1.504320 3.510335 2.785976 0.000000 6 H 2.093117 1.091621 2.436887 3.075586 2.210649 7 H 3.323362 2.144777 4.218502 3.702603 1.098118 8 H 2.688738 2.146588 3.765384 2.531665 1.097399 9 C 3.547723 3.481880 4.125769 3.527464 3.434731 10 C 3.481884 3.128062 4.334912 3.369109 2.538888 11 H 4.125769 4.334908 4.605878 3.899429 4.345782 12 H 3.527455 3.369096 3.899420 3.810440 3.631828 13 C 3.434735 2.538889 4.345786 3.631838 1.558534 14 H 4.009938 3.808310 4.934791 3.611297 3.016236 15 H 4.407659 3.460552 5.369413 4.506003 2.173392 16 H 3.733850 2.716250 4.459099 4.186661 2.178656 6 7 8 9 10 6 H 0.000000 7 H 2.462504 0.000000 8 H 3.079663 1.764408 0.000000 9 C 4.009930 4.407656 3.733845 0.000000 10 C 3.808307 3.460552 2.716248 1.333760 0.000000 11 H 4.934783 5.369411 4.459095 1.087038 2.119396 12 H 3.611280 4.505995 4.186650 1.087824 2.117761 13 C 3.016235 2.173393 2.178656 2.519296 1.504320 14 H 4.639784 3.905774 2.794118 2.093117 1.091620 15 H 3.905772 2.401442 2.558048 3.323364 2.144778 16 H 2.794116 2.558049 3.075891 2.688738 2.146588 11 12 13 14 15 11 H 0.000000 12 H 1.849144 0.000000 13 C 3.510336 2.785972 0.000000 14 H 2.436888 3.075584 2.210649 0.000000 15 H 4.218504 3.702603 1.098118 2.462503 0.000000 16 H 3.765384 2.531663 1.097399 3.079663 1.764408 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): 4.8897720 2.7269283 1.9794611 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 220.8797589543 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608510385 A.U. after 10 cycles Convg = 0.5503D-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. 16 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= 1.54D-14 2.26D-08. Inverted reduced A of dimension 259 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 0.001635013 -0.000506323 0.000169686 2 6 0.000324522 0.000162732 0.000103493 3 1 0.000158757 -0.000080707 0.000010249 4 1 0.000220927 -0.000051695 -0.000015084 5 6 -0.000083465 0.000359489 0.000224310 6 1 -0.000050652 0.000017779 0.000029483 7 1 -0.000022774 0.000038202 0.000062519 8 1 -0.000026903 0.000060921 -0.000008088 9 6 -0.001634696 -0.000506652 -0.000169710 10 6 -0.000324726 0.000162446 -0.000103559 11 1 -0.000158731 -0.000080746 -0.000010267 12 1 -0.000220851 -0.000051694 0.000015011 13 6 0.000083344 0.000359401 -0.000224185 14 1 0.000050580 0.000017755 -0.000029449 15 1 0.000022765 0.000038187 -0.000062494 16 1 0.000026889 0.000060904 0.000008085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635013 RMS 0.000375538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32347 NET REACTION COORDINATE UP TO THIS POINT = 9.05678 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.765731 1.152072 0.360705 2 6 0 1.546668 -0.006998 -0.261603 3 1 0 2.334312 1.954098 -0.103044 4 1 0 1.384316 1.343504 1.361405 5 6 0 0.724846 -1.141859 0.285747 6 1 0 1.934937 -0.146085 -1.272384 7 1 0 1.198252 -2.101193 0.037421 8 1 0 0.678041 -1.082232 1.380554 9 6 0 -1.765987 1.151671 -0.360701 10 6 0 -1.546672 -0.007355 0.261601 11 1 0 -2.334752 1.953567 0.103046 12 1 0 -1.384600 1.343194 -1.361394 13 6 0 -0.724588 -1.142027 -0.285748 14 1 0 -1.934921 -0.146536 1.272376 15 1 0 -1.197771 -2.101470 -0.037421 16 1 0 -0.677797 -1.082390 -1.380556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333679 0.000000 3 H 1.087010 2.119297 0.000000 4 H 1.087899 2.117633 1.849305 0.000000 5 C 2.520155 1.504292 3.510909 2.787287 0.000000 6 H 2.093041 1.091685 2.436723 3.075533 2.209900 7 H 3.318174 2.143936 4.213756 3.695063 1.098226 8 H 2.686127 2.146467 3.763455 2.526536 1.097428 9 C 3.604645 3.510843 4.186016 3.595395 3.447089 10 C 3.510856 3.137275 4.363748 3.409557 2.539188 11 H 4.186017 4.363737 4.673609 3.973299 4.356165 12 H 3.595378 3.409530 3.973280 3.883366 3.652167 13 C 3.447097 2.539188 4.356172 3.652185 1.558032 14 H 4.026457 3.807102 4.952857 3.639434 3.006404 15 H 4.418867 3.459627 5.378433 4.526780 2.172958 16 H 3.741075 2.712337 4.463754 4.201860 2.178877 6 7 8 9 10 6 H 0.000000 7 H 2.465916 0.000000 8 H 3.081272 1.764343 0.000000 9 C 4.026435 4.418861 3.741065 0.000000 10 C 3.807093 3.459627 2.712336 1.333678 0.000000 11 H 4.952836 5.378428 4.463745 1.087010 2.119297 12 H 3.639396 4.526766 4.201840 1.087899 2.117631 13 C 3.006397 2.172959 2.178877 2.520155 1.504292 14 H 4.631588 3.893915 2.777553 2.093041 1.091685 15 H 3.893909 2.397192 2.562844 3.318177 2.143937 16 H 2.777544 2.562846 3.076040 2.686129 2.146468 11 12 13 14 15 11 H 0.000000 12 H 1.849305 0.000000 13 C 3.510910 2.787284 0.000000 14 H 2.436725 3.075532 2.209901 0.000000 15 H 4.213760 3.695067 1.098226 2.465913 0.000000 16 H 3.763457 2.526539 1.097429 3.081271 1.764343 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): 4.9256736 2.6787807 1.9617592 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 220.5373510440 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608763168 A.U. after 10 cycles Convg = 0.4131D-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= 3.69D-08 2.60D-05. 15 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= 1.51D-14 2.24D-08. Inverted reduced A of dimension 258 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 0.001381413 -0.000497966 0.000184394 2 6 0.000270316 0.000211541 0.000095513 3 1 0.000134022 -0.000068943 0.000014549 4 1 0.000196567 -0.000059052 -0.000017931 5 6 -0.000054429 0.000307019 0.000147391 6 1 -0.000049992 0.000031328 0.000035335 7 1 -0.000016493 0.000030841 0.000041264 8 1 -0.000016997 0.000045612 -0.000005787 9 6 -0.001381119 -0.000498208 -0.000184422 10 6 -0.000270497 0.000211229 -0.000095574 11 1 -0.000133996 -0.000068981 -0.000014562 12 1 -0.000196517 -0.000059058 0.000017856 13 6 0.000054324 0.000306919 -0.000147287 14 1 0.000049917 0.000031295 -0.000035286 15 1 0.000016488 0.000030825 -0.000041241 16 1 0.000016991 0.000045600 0.000005787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381413 RMS 0.000323473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32343 NET REACTION COORDINATE UP TO THIS POINT = 9.38021 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.793691 1.145327 0.366333 2 6 0 1.550868 -0.005974 -0.261419 3 1 0 2.367494 1.942806 -0.098758 4 1 0 1.426789 1.334784 1.372917 5 6 0 0.723691 -1.135898 0.287993 6 1 0 1.925510 -0.143310 -1.277641 7 1 0 1.196132 -2.097197 0.044991 8 1 0 0.674367 -1.071753 1.382469 9 6 0 -1.793942 1.144918 -0.366330 10 6 0 -1.550875 -0.006334 0.261415 11 1 0 -2.367930 1.942267 0.098758 12 1 0 -1.427064 1.334466 -1.372906 13 6 0 -0.723435 -1.136068 -0.287993 14 1 0 -1.925503 -0.143762 1.277630 15 1 0 -1.195651 -2.097477 -0.044987 16 1 0 -0.674127 -1.071916 -1.382469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333615 0.000000 3 H 1.086984 2.119216 0.000000 4 H 1.087990 2.117565 1.849444 0.000000 5 C 2.520917 1.504262 3.511422 2.788490 0.000000 6 H 2.092991 1.091753 2.436595 3.075539 2.209255 7 H 3.312748 2.143115 4.208845 3.687151 1.098338 8 H 2.683442 2.146277 3.761420 2.521438 1.097463 9 C 3.661681 3.538830 4.245677 3.665262 3.459587 10 C 3.538848 3.145499 4.391183 3.449712 2.539738 11 H 4.245680 4.391167 4.739542 4.048754 4.366810 12 H 3.665240 3.449675 4.048728 3.960306 3.672469 13 C 3.459600 2.539739 4.366821 3.672492 1.557541 14 H 4.040373 3.804315 4.967699 3.665111 2.996989 15 H 4.429574 3.458988 5.387279 4.546214 2.172414 16 H 3.750280 2.709906 4.470785 4.218792 2.179090 6 7 8 9 10 6 H 0.000000 7 H 2.469620 0.000000 8 H 3.082782 1.764262 0.000000 9 C 4.040339 4.429565 3.750264 0.000000 10 C 3.804301 3.458988 2.709904 1.333615 0.000000 11 H 4.967668 5.387272 4.470772 1.086984 2.119217 12 H 3.665057 4.546196 4.218766 1.087990 2.117564 13 C 2.996979 2.172415 2.179089 2.520917 1.504263 14 H 4.621656 3.883286 2.762514 2.092991 1.091753 15 H 3.883278 2.393475 2.566458 3.312754 2.143116 16 H 2.762500 2.566459 3.076250 2.683445 2.146278 11 12 13 14 15 11 H 0.000000 12 H 1.849444 0.000000 13 C 3.511422 2.788488 0.000000 14 H 2.436596 3.075539 2.209256 0.000000 15 H 4.208851 3.687160 1.098338 2.469615 0.000000 16 H 3.761422 2.521444 1.097463 3.082781 1.764262 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): 4.9628694 2.6320477 1.9444826 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 220.2046744154 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608981330 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= 1.46D-14 2.20D-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 0.001167253 -0.000496280 0.000199665 2 6 0.000224230 0.000258596 0.000091873 3 1 0.000113805 -0.000057705 0.000017216 4 1 0.000184439 -0.000069344 -0.000027582 5 6 -0.000033001 0.000262080 0.000088393 6 1 -0.000052843 0.000045107 0.000045694 7 1 -0.000010834 0.000023982 0.000024347 8 1 -0.000010098 0.000033897 -0.000003855 9 6 -0.001167065 -0.000496505 -0.000199710 10 6 -0.000224346 0.000258338 -0.000091899 11 1 -0.000113785 -0.000057740 -0.000017222 12 1 -0.000184412 -0.000069371 0.000027535 13 6 0.000032935 0.000262001 -0.000088330 14 1 0.000052793 0.000045084 -0.000045648 15 1 0.000010834 0.000023971 -0.000024333 16 1 0.000010096 0.000033889 0.000003857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167253 RMS 0.000282642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32339 NET REACTION COORDINATE UP TO THIS POINT = 9.70360 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.821237 1.138044 0.373160 2 6 0 1.554283 -0.004094 -0.261384 3 1 0 2.399270 1.931953 -0.092738 4 1 0 1.470476 1.323335 1.386367 5 6 0 0.722877 -1.130195 0.289373 6 1 0 1.913917 -0.137492 -1.283616 7 1 0 1.194410 -2.092947 0.049854 8 1 0 0.672274 -1.063020 1.383647 9 6 0 -1.821486 1.137628 -0.373158 10 6 0 -1.554291 -0.004457 0.261381 11 1 0 -2.399703 1.931405 0.092738 12 1 0 -1.470748 1.323006 -1.386356 13 6 0 -0.722622 -1.130366 -0.289372 14 1 0 -1.913914 -0.137945 1.283605 15 1 0 -1.193928 -2.093228 -0.049848 16 1 0 -0.672035 -1.063185 -1.383646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333563 0.000000 3 H 1.086957 2.119132 0.000000 4 H 1.088096 2.117587 1.849547 0.000000 5 C 2.521571 1.504218 3.511845 2.789643 0.000000 6 H 2.092962 1.091829 2.436466 3.075625 2.208694 7 H 3.307075 2.142355 4.203789 3.678785 1.098455 8 H 2.680650 2.146018 3.759268 2.516312 1.097501 9 C 3.718390 3.565367 4.303995 3.737303 3.472139 10 C 3.565388 3.152225 4.416530 3.489677 2.540387 11 H 4.303997 4.416511 4.802556 4.125714 4.377507 12 H 3.737281 3.489637 4.125688 4.042127 3.693000 13 C 3.472154 2.540388 4.377520 3.693025 1.557053 14 H 4.050730 3.799119 4.978188 3.687818 2.987595 15 H 4.439738 3.458597 5.395831 4.564501 2.171784 16 H 3.761407 2.708808 4.479979 4.237783 2.179280 6 7 8 9 10 6 H 0.000000 7 H 2.473790 0.000000 8 H 3.084246 1.764193 0.000000 9 C 4.050692 4.439728 3.761390 0.000000 10 C 3.799103 3.458597 2.708806 1.333563 0.000000 11 H 4.978153 5.395822 4.479964 1.086957 2.119133 12 H 3.687759 4.564483 4.237756 1.088096 2.117587 13 C 2.987584 2.171784 2.179280 2.521571 1.504219 14 H 4.609004 3.873739 2.748480 2.092962 1.091829 15 H 3.873730 2.390418 2.568841 3.307082 2.142356 16 H 2.748465 2.568842 3.076536 2.680654 2.146018 11 12 13 14 15 11 H 0.000000 12 H 1.849547 0.000000 13 C 3.511845 2.789643 0.000000 14 H 2.436466 3.075624 2.208695 0.000000 15 H 4.203796 3.678796 1.098455 2.473784 0.000000 16 H 3.759271 2.516319 1.097501 3.084244 1.764193 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): 5.0009918 2.5872622 1.9279083 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 219.8875636078 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609173965 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. 15 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= 1.41D-14 2.17D-08. Inverted reduced A of dimension 258 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 0.000998778 -0.000502925 0.000215768 2 6 0.000187895 0.000303824 0.000086313 3 1 0.000098810 -0.000047191 0.000018565 4 1 0.000178435 -0.000081963 -0.000049525 5 6 -0.000017817 0.000225754 0.000044230 6 1 -0.000060104 0.000059749 0.000063053 7 1 -0.000006368 0.000018546 0.000011657 8 1 -0.000004808 0.000024485 -0.000002666 9 6 -0.000998690 -0.000503194 -0.000215813 10 6 -0.000187973 0.000303673 -0.000086313 11 1 -0.000098801 -0.000047222 -0.000018565 12 1 -0.000178423 -0.000082008 0.000049521 13 6 0.000017798 0.000225705 -0.000044205 14 1 0.000060087 0.000059750 -0.000063034 15 1 0.000006372 0.000018540 -0.000011651 16 1 0.000004808 0.000024477 0.000002666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998778 RMS 0.000254216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32337 NET REACTION COORDINATE UP TO THIS POINT = 10.02697 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848217 1.130257 0.380949 2 6 0 1.556822 -0.001355 -0.261549 3 1 0 2.429390 1.921628 -0.085307 4 1 0 1.515304 1.309139 1.401419 5 6 0 0.722391 -1.124790 0.289914 6 1 0 1.899949 -0.128574 -1.290306 7 1 0 1.193129 -2.088490 0.052082 8 1 0 0.671704 -1.056034 1.384128 9 6 0 -1.848466 1.129833 -0.380947 10 6 0 -1.556830 -0.001721 0.261546 11 1 0 -2.429822 1.921070 0.085307 12 1 0 -1.515576 1.308798 -1.401410 13 6 0 -0.722136 -1.124963 -0.289912 14 1 0 -1.899946 -0.129026 1.290295 15 1 0 -1.192645 -2.088772 -0.052075 16 1 0 -0.671465 -1.056201 -1.384128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333515 0.000000 3 H 1.086933 2.119033 0.000000 4 H 1.088204 2.117683 1.849608 0.000000 5 C 2.522104 1.504158 3.512164 2.790728 0.000000 6 H 2.092947 1.091907 2.436320 3.075768 2.208208 7 H 3.301155 2.141674 4.198602 3.669930 1.098579 8 H 2.677764 2.145702 3.757016 2.511176 1.097544 9 C 3.774382 3.590241 4.360550 3.811027 3.484635 10 C 3.590262 3.157286 4.439541 3.529259 2.541050 11 H 4.360552 4.439522 4.862207 4.203645 4.388117 12 H 3.811009 3.529222 4.203623 4.128206 3.713680 13 C 3.484650 2.541052 4.388131 3.713702 1.556552 14 H 4.057269 3.791275 4.984036 3.707371 2.978080 15 H 4.449326 3.458433 5.404031 4.581641 2.171078 16 H 3.774241 2.708901 4.491069 4.258645 2.179439 6 7 8 9 10 6 H 0.000000 7 H 2.478481 0.000000 8 H 3.085671 1.764142 0.000000 9 C 4.057233 4.449316 3.774224 0.000000 10 C 3.791260 3.458432 2.708899 1.333515 0.000000 11 H 4.984001 5.404021 4.491053 1.086933 2.119033 12 H 3.707316 4.581625 4.258621 1.088204 2.117683 13 C 2.978070 2.171079 2.179439 2.522104 1.504158 14 H 4.593332 3.865202 2.735240 2.092947 1.091907 15 H 3.865194 2.388046 2.570024 3.301163 2.141675 16 H 2.735226 2.570025 3.076905 2.677768 2.145702 11 12 13 14 15 11 H 0.000000 12 H 1.849608 0.000000 13 C 3.512164 2.790728 0.000000 14 H 2.436320 3.075768 2.208208 0.000000 15 H 4.198609 3.669942 1.098579 2.478475 0.000000 16 H 3.757020 2.511183 1.097544 3.085669 1.764142 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): 5.0399225 2.5446998 1.9121648 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 219.5896599892 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609347528 A.U. after 10 cycles Convg = 0.3601D-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= 3.36D-08 2.43D-05. 15 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= 1.36D-14 2.14D-08. Inverted reduced A of dimension 258 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 0.000859983 -0.000509138 0.000223438 2 6 0.000161418 0.000342657 0.000078524 3 1 0.000087048 -0.000037925 0.000019347 4 1 0.000171172 -0.000093073 -0.000078909 5 6 -0.000005793 0.000194028 0.000010193 6 1 -0.000067869 0.000072887 0.000085735 7 1 -0.000003354 0.000014784 0.000002278 8 1 -0.000000186 0.000016015 -0.000002370 9 6 -0.000859942 -0.000509446 -0.000223461 10 6 -0.000161486 0.000342597 -0.000078519 11 1 -0.000087046 -0.000037954 -0.000019344 12 1 -0.000171170 -0.000093128 0.000078940 13 6 0.000005805 0.000193998 -0.000010196 14 1 0.000067872 0.000072908 -0.000085746 15 1 0.000003359 0.000014782 -0.000002278 16 1 0.000000189 0.000016009 0.000002368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859983 RMS 0.000233417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32339 NET REACTION COORDINATE UP TO THIS POINT = 10.35036 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874594 1.122022 0.389393 2 6 0 1.558556 0.002187 -0.261934 3 1 0 2.457957 1.911799 -0.076788 4 1 0 1.560880 1.292457 1.417468 5 6 0 0.722220 -1.119685 0.289646 6 1 0 1.883903 -0.116788 -1.297510 7 1 0 1.192275 -2.083855 0.051773 8 1 0 0.672603 -1.050767 1.383947 9 6 0 -1.874844 1.121588 -0.389391 10 6 0 -1.558564 0.001819 0.261931 11 1 0 -2.458390 1.911231 0.076788 12 1 0 -1.561155 1.292103 -1.417461 13 6 0 -0.721964 -1.119858 -0.289645 14 1 0 -1.883899 -0.117237 1.297501 15 1 0 -1.191789 -2.084139 -0.051767 16 1 0 -0.672363 -1.050934 -1.383947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333467 0.000000 3 H 1.086915 2.118920 0.000000 4 H 1.088303 2.117827 1.849630 0.000000 5 C 2.522531 1.504092 3.512400 2.791731 0.000000 6 H 2.092934 1.091981 2.436158 3.075942 2.207798 7 H 3.295025 2.141062 4.193296 3.660666 1.098708 8 H 2.674871 2.145356 3.754735 2.506165 1.097591 9 C 3.829464 3.613521 4.415351 3.885632 3.497019 10 C 3.613540 3.160833 4.460403 3.568185 2.541754 11 H 4.415351 4.460385 4.918746 4.281920 4.398641 12 H 3.885618 3.568154 4.281903 4.217100 3.734266 13 C 3.497032 2.541756 4.398654 3.734285 1.556036 14 H 4.060381 3.781084 4.985717 3.723994 2.968591 15 H 4.458340 3.458515 5.411913 4.597526 2.170292 16 H 3.788596 2.710162 4.503927 4.280979 2.179565 6 7 8 9 10 6 H 0.000000 7 H 2.483600 0.000000 8 H 3.087034 1.764091 0.000000 9 C 4.060349 4.458331 3.788580 0.000000 10 C 3.781071 3.458514 2.710159 1.333468 0.000000 11 H 4.985686 5.411904 4.503911 1.086915 2.118920 12 H 3.723948 4.597513 4.280959 1.088304 2.117828 13 C 2.968583 2.170293 2.179565 2.522531 1.504093 14 H 4.574977 3.857755 2.722986 2.092934 1.091981 15 H 3.857750 2.386312 2.570037 3.295033 2.141063 16 H 2.722976 2.570038 3.077364 2.674875 2.145356 11 12 13 14 15 11 H 0.000000 12 H 1.849630 0.000000 13 C 3.512400 2.791732 0.000000 14 H 2.436158 3.075943 2.207799 0.000000 15 H 4.193303 3.660678 1.098708 2.483595 0.000000 16 H 3.754739 2.506172 1.097591 3.087033 1.764092 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): 5.0796972 2.5043133 1.8971903 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 219.3102604053 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609504707 A.U. after 10 cycles Convg = 0.3860D-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= 1.31D-14 2.08D-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 0.000739849 -0.000508639 0.000218809 2 6 0.000138545 0.000373628 0.000072414 3 1 0.000076197 -0.000030169 0.000019869 4 1 0.000162383 -0.000101056 -0.000107772 5 6 0.000004288 0.000163153 -0.000015659 6 1 -0.000072613 0.000082424 0.000110015 7 1 -0.000001714 0.000012552 -0.000004594 8 1 0.000003666 0.000008308 -0.000003396 9 6 -0.000739827 -0.000508957 -0.000218810 10 6 -0.000138611 0.000373628 -0.000072414 11 1 -0.000076200 -0.000030196 -0.000019865 12 1 -0.000162381 -0.000101117 0.000107827 13 6 -0.000004263 0.000163132 0.000015640 14 1 0.000072622 0.000082454 -0.000110047 15 1 0.000001719 0.000012551 0.000004591 16 1 -0.000003661 0.000008304 0.000003394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739849 RMS 0.000216488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32342 NET REACTION COORDINATE UP TO THIS POINT = 10.67378 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.900332 1.113399 0.398288 2 6 0 1.559478 0.006515 -0.262503 3 1 0 2.484993 1.902473 -0.067429 4 1 0 1.606986 1.273508 1.434110 5 6 0 0.722351 -1.114920 0.288605 6 1 0 1.865939 -0.102283 -1.305013 7 1 0 1.191863 -2.079071 0.048968 8 1 0 0.674908 -1.047296 1.383135 9 6 0 -1.900583 1.112957 -0.398286 10 6 0 -1.559485 0.006145 0.262501 11 1 0 -2.485428 1.901895 0.067431 12 1 0 -1.607264 1.273141 -1.434104 13 6 0 -0.722094 -1.115094 -0.288604 14 1 0 -1.865933 -0.102729 1.305006 15 1 0 -1.191375 -2.079356 -0.048962 16 1 0 -0.674668 -1.047463 -1.383135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333424 0.000000 3 H 1.086903 2.118794 0.000000 4 H 1.088400 2.118024 1.849624 0.000000 5 C 2.522910 1.504034 3.512596 2.792732 0.000000 6 H 2.092916 1.092054 2.435957 3.076142 2.207452 7 H 3.288741 2.140520 4.187890 3.651128 1.098842 8 H 2.672113 2.145019 3.752556 2.501499 1.097644 9 C 3.883488 3.635199 4.468342 3.960618 3.509279 10 C 3.635214 3.162841 4.479143 3.606303 2.542488 11 H 4.468342 4.479128 4.972251 4.360108 4.409075 12 H 3.960607 3.606279 4.360096 4.307907 3.754687 13 C 3.509290 2.542490 4.409086 3.754701 1.555503 14 H 4.060278 3.768615 4.983470 3.737896 2.959192 15 H 4.466807 3.458851 5.419500 4.612161 2.169432 16 H 3.804394 2.712580 4.518480 4.304616 2.179662 6 7 8 9 10 6 H 0.000000 7 H 2.489042 0.000000 8 H 3.088323 1.764031 0.000000 9 C 4.060253 4.466800 3.804380 0.000000 10 C 3.768605 3.458850 2.712577 1.333424 0.000000 11 H 4.983445 5.419493 4.518466 1.086903 2.118794 12 H 3.737860 4.612152 4.304600 1.088400 2.118025 13 C 2.959187 2.169433 2.179662 2.522911 1.504034 14 H 4.554017 3.851451 2.711860 2.092916 1.092054 15 H 3.851448 2.385250 2.568865 3.288748 2.140520 16 H 2.711854 2.568866 3.077923 2.672117 2.145020 11 12 13 14 15 11 H 0.000000 12 H 1.849624 0.000000 13 C 3.512596 2.792734 0.000000 14 H 2.435956 3.076142 2.207452 0.000000 15 H 4.187896 3.651139 1.098842 2.489038 0.000000 16 H 3.752560 2.501507 1.097644 3.088323 1.764032 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): 5.1201466 2.4661137 1.8829469 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 219.0483807291 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609648181 A.U. after 10 cycles Convg = 0.7877D-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. 16 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= 1.26D-14 2.04D-08. Inverted reduced A of dimension 259 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 0.000645800 -0.000507413 0.000211460 2 6 0.000118405 0.000400006 0.000067762 3 1 0.000066763 -0.000024101 0.000020794 4 1 0.000154243 -0.000108166 -0.000137422 5 6 0.000012377 0.000135643 -0.000035622 6 1 -0.000076243 0.000089957 0.000135411 7 1 -0.000001259 0.000012116 -0.000009705 8 1 0.000006759 0.000002140 -0.000006411 9 6 -0.000645776 -0.000507727 -0.000211444 10 6 -0.000118483 0.000400035 -0.000067770 11 1 -0.000066768 -0.000024127 -0.000020789 12 1 -0.000154235 -0.000108233 0.000137483 13 6 -0.000012343 0.000135628 0.000035597 14 1 0.000076249 0.000089991 -0.000135453 15 1 0.000001263 0.000012115 0.000009701 16 1 -0.000006751 0.000002137 0.000006409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645800 RMS 0.000205171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32343 NET REACTION COORDINATE UP TO THIS POINT = 10.99722 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.925401 1.104433 0.407451 2 6 0 1.559569 0.011604 -0.263228 3 1 0 2.510496 1.893661 -0.057438 4 1 0 1.653409 1.252447 1.450967 5 6 0 0.722758 -1.110518 0.286835 6 1 0 1.846158 -0.085208 -1.312622 7 1 0 1.191891 -2.074152 0.043774 8 1 0 0.678528 -1.045608 1.381722 9 6 0 -1.925653 1.103983 -0.407450 10 6 0 -1.559577 0.011233 0.263225 11 1 0 -2.510933 1.893073 0.057441 12 1 0 -1.653689 1.252067 -1.450962 13 6 0 -0.722499 -1.110692 -0.286836 14 1 0 -1.846152 -0.085651 1.312617 15 1 0 -1.191401 -2.074437 -0.043770 16 1 0 -0.678285 -1.045775 -1.381722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333386 0.000000 3 H 1.086894 2.118667 0.000000 4 H 1.088490 2.118245 1.849605 0.000000 5 C 2.523273 1.503988 3.512780 2.793728 0.000000 6 H 2.092887 1.092124 2.435725 3.076344 2.207159 7 H 3.282332 2.140051 4.182404 3.641354 1.098980 8 H 2.669564 2.144712 3.750545 2.497248 1.097700 9 C 3.936328 3.655252 4.519460 4.035522 3.521381 10 C 3.655264 3.163262 4.495759 3.643435 2.543213 11 H 4.519460 4.495748 5.022743 4.437799 4.419382 12 H 4.035515 3.643417 4.437791 4.399783 3.774817 13 C 3.521390 2.543215 4.419391 3.774828 1.554949 14 H 4.057121 3.753889 4.977460 3.749210 2.949894 15 H 4.474737 3.459418 5.426789 4.625510 2.168512 16 H 3.821481 2.716077 4.534572 4.329290 2.179724 6 7 8 9 10 6 H 0.000000 7 H 2.494749 0.000000 8 H 3.089533 1.763958 0.000000 9 C 4.057102 4.474732 3.821470 0.000000 10 C 3.753882 3.459417 2.716074 1.333386 0.000000 11 H 4.977441 5.426783 4.534560 1.086894 2.118667 12 H 3.749183 4.625505 4.329277 1.088491 2.118246 13 C 2.949891 2.168513 2.179724 2.523274 1.503989 14 H 4.530456 3.846271 2.701907 2.092887 1.092124 15 H 3.846269 2.384900 2.566545 3.282338 2.140051 16 H 2.701903 2.566546 3.078565 2.669568 2.144713 11 12 13 14 15 11 H 0.000000 12 H 1.849604 0.000000 13 C 3.512781 2.793731 0.000000 14 H 2.435724 3.076345 2.207159 0.000000 15 H 4.182409 3.641364 1.098979 2.494745 0.000000 16 H 3.750549 2.497256 1.097700 3.089533 1.763958 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): 5.1611898 2.4301168 1.8694283 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 218.8041958521 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609782013 A.U. after 10 cycles Convg = 0.9316D-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. 16 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= 1.20D-14 1.98D-08. Inverted reduced A of dimension 259 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 0.000575834 -0.000509268 0.000205170 2 6 0.000107375 0.000421540 0.000064130 3 1 0.000059658 -0.000019980 0.000022694 4 1 0.000146730 -0.000115315 -0.000167705 5 6 0.000018878 0.000114987 -0.000052205 6 1 -0.000079999 0.000096394 0.000161026 7 1 -0.000001840 0.000013618 -0.000013561 8 1 0.000009347 -0.000001798 -0.000011484 9 6 -0.000575782 -0.000509571 -0.000205145 10 6 -0.000107477 0.000421570 -0.000064146 11 1 -0.000059665 -0.000020005 -0.000022690 12 1 -0.000146724 -0.000115389 0.000167756 13 6 -0.000018838 0.000114973 0.000052188 14 1 0.000079997 0.000096429 -0.000161069 15 1 0.000001844 0.000013615 0.000013559 16 1 -0.000009338 -0.000001800 0.000011483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575834 RMS 0.000199216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32345 NET REACTION COORDINATE UP TO THIS POINT = 11.32067 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.949837 1.095142 0.416697 2 6 0 1.558974 0.017364 -0.264074 3 1 0 2.534670 1.885296 -0.046930 4 1 0 1.699805 1.229447 1.467609 5 6 0 0.723402 -1.106407 0.284420 6 1 0 1.824939 -0.065886 -1.320105 7 1 0 1.192274 -2.069088 0.036497 8 1 0 0.683294 -1.045445 1.379748 9 6 0 -1.950091 1.094682 -0.416696 10 6 0 -1.558981 0.016991 0.264072 11 1 0 -2.535110 1.884698 0.046933 12 1 0 -1.700085 1.229052 -1.467606 13 6 0 -0.723142 -1.106582 -0.284421 14 1 0 -1.824932 -0.066325 1.320101 15 1 0 -1.191783 -2.069374 -0.036493 16 1 0 -0.683049 -1.045613 -1.379749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333353 0.000000 3 H 1.086887 2.118562 0.000000 4 H 1.088563 2.118421 1.849586 0.000000 5 C 2.523581 1.503958 3.512944 2.794551 0.000000 6 H 2.092861 1.092185 2.435529 3.076507 2.206936 7 H 3.275791 2.139647 4.176857 3.631254 1.099118 8 H 2.667154 2.144418 3.748633 2.493220 1.097756 9 C 3.987980 3.673887 4.568904 4.109806 3.533260 10 C 3.673896 3.162370 4.510573 3.679434 2.543956 11 H 4.568903 4.510564 5.070649 4.514662 4.429561 12 H 4.109801 3.679421 4.514657 4.491630 3.794371 13 C 3.533267 2.543957 4.429568 3.794379 1.554371 14 H 4.051423 3.737303 4.968273 3.758265 2.940818 15 H 4.482111 3.460192 5.433780 4.637437 2.167538 16 H 3.839550 2.720536 4.551961 4.354462 2.179738 6 7 8 9 10 6 H 0.000000 7 H 2.500689 0.000000 8 H 3.090646 1.763868 0.000000 9 C 4.051409 4.482107 3.839541 0.000000 10 C 3.737298 3.460191 2.720533 1.333353 0.000000 11 H 4.968259 5.433776 4.551951 1.086887 2.118562 12 H 3.758246 4.637433 4.354453 1.088564 2.118422 13 C 2.940817 2.167538 2.179738 2.523582 1.503958 14 H 4.504691 3.842165 2.693220 2.092861 1.092185 15 H 3.842164 2.385174 2.563217 3.275796 2.139648 16 H 2.693218 2.563218 3.079240 2.667158 2.144419 11 12 13 14 15 11 H 0.000000 12 H 1.849586 0.000000 13 C 3.512945 2.794554 0.000000 14 H 2.435529 3.076508 2.206936 0.000000 15 H 4.176861 3.631262 1.099118 2.500686 0.000000 16 H 3.748636 2.493227 1.097756 3.090646 1.763869 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): 5.2031566 2.3961068 1.8565487 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 218.5768741353 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609908927 A.U. after 11 cycles Convg = 0.3332D-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. 15 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= 1.14D-14 1.94D-08. Inverted reduced A of dimension 258 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 0.000514578 -0.000509352 0.000195374 2 6 0.000105571 0.000435502 0.000062517 3 1 0.000053905 -0.000017463 0.000024842 4 1 0.000139152 -0.000120237 -0.000192979 5 6 0.000023804 0.000099551 -0.000064688 6 1 -0.000081522 0.000099935 0.000184038 7 1 -0.000003193 0.000016240 -0.000016056 8 1 0.000011442 -0.000003992 -0.000017302 9 6 -0.000514497 -0.000509648 -0.000195360 10 6 -0.000105696 0.000435522 -0.000062536 11 1 -0.000053912 -0.000017487 -0.000024841 12 1 -0.000139144 -0.000120311 0.000193026 13 6 -0.000023763 0.000099528 0.000064688 14 1 0.000081512 0.000099968 -0.000184081 15 1 0.000003196 0.000016237 0.000016057 16 1 -0.000011434 -0.000003995 0.000017301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514578 RMS 0.000194540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32348 NET REACTION COORDINATE UP TO THIS POINT = 11.64414 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.973696 1.085536 0.425926 2 6 0 1.557876 0.023688 -0.264959 3 1 0 2.557762 1.877279 -0.035937 4 1 0 1.745947 1.204666 1.483766 5 6 0 0.724235 -1.102498 0.281474 6 1 0 1.802708 -0.044665 -1.327204 7 1 0 1.192903 -2.063862 0.027524 8 1 0 0.688984 -1.046488 1.377288 9 6 0 -1.973950 1.085067 -0.425925 10 6 0 -1.557885 0.023314 0.264958 11 1 0 -2.558204 1.876671 0.035938 12 1 0 -1.746225 1.204254 -1.483764 13 6 0 -0.723974 -1.102673 -0.281474 14 1 0 -1.802704 -0.045100 1.327202 15 1 0 -1.192410 -2.064150 -0.027520 16 1 0 -0.688736 -1.046658 -1.377288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333323 0.000000 3 H 1.086879 2.118495 0.000000 4 H 1.088617 2.118518 1.849581 0.000000 5 C 2.523789 1.503942 3.513066 2.795068 0.000000 6 H 2.092859 1.092235 2.435435 3.076622 2.206798 7 H 3.269109 2.139303 4.171265 3.620742 1.099255 8 H 2.664790 2.144115 3.746725 2.489218 1.097811 9 C 4.038509 3.691373 4.616937 4.183163 3.544864 10 C 3.691380 3.160503 4.523966 3.714349 2.544759 11 H 4.616936 4.523958 5.116470 4.590589 4.439610 12 H 4.183159 3.714339 4.590585 4.582739 3.813180 13 C 3.544869 2.544760 4.439616 3.813187 1.553776 14 H 4.043740 3.719302 4.956546 3.765548 2.932074 15 H 4.488915 3.461144 5.440470 4.647912 2.166514 16 H 3.858287 2.725837 4.570381 4.379700 2.179702 6 7 8 9 10 6 H 0.000000 7 H 2.506851 0.000000 8 H 3.091651 1.763760 0.000000 9 C 4.043729 4.488912 3.858280 0.000000 10 C 3.719299 3.461144 2.725835 1.333323 0.000000 11 H 4.956535 5.440466 4.570373 1.086879 2.118495 12 H 3.765533 4.647908 4.379692 1.088617 2.118519 13 C 2.932073 2.166514 2.179702 2.523790 1.503942 14 H 4.477149 3.839040 2.685851 2.092859 1.092236 15 H 3.839039 2.385948 2.559055 3.269113 2.139303 16 H 2.685850 2.559056 3.079903 2.664793 2.144116 11 12 13 14 15 11 H 0.000000 12 H 1.849580 0.000000 13 C 3.513067 2.795069 0.000000 14 H 2.435435 3.076622 2.206798 0.000000 15 H 4.171269 3.620749 1.099255 2.506849 0.000000 16 H 3.746728 2.489222 1.097811 3.091651 1.763760 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): 5.2464487 2.3638003 1.8441944 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 218.3645977670 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610029266 A.U. after 11 cycles Convg = 0.3685D-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= 1.08D-14 1.85D-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 0.000454904 -0.000504623 0.000182437 2 6 0.000106911 0.000442102 0.000062908 3 1 0.000048133 -0.000015800 0.000026478 4 1 0.000131219 -0.000121066 -0.000212421 5 6 0.000026854 0.000085983 -0.000071727 6 1 -0.000079671 0.000099872 0.000203893 7 1 -0.000004933 0.000019052 -0.000017063 8 1 0.000012960 -0.000005326 -0.000022514 9 6 -0.000454806 -0.000504905 -0.000182440 10 6 -0.000107045 0.000442101 -0.000062929 11 1 -0.000048139 -0.000015824 -0.000026480 12 1 -0.000131200 -0.000121126 0.000212452 13 6 -0.000026819 0.000085945 0.000071746 14 1 0.000079650 0.000099900 -0.000203924 15 1 0.000004936 0.000019049 0.000017066 16 1 -0.000012954 -0.000005334 0.000022515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504905 RMS 0.000189147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32349 NET REACTION COORDINATE UP TO THIS POINT = 11.96764 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.997017 1.075635 0.435124 2 6 0 1.556385 0.030499 -0.265743 3 1 0 2.579915 1.869533 -0.024491 4 1 0 1.791787 1.178282 1.499326 5 6 0 0.725203 -1.098735 0.278136 6 1 0 1.779738 -0.021809 -1.333659 7 1 0 1.193706 -2.058471 0.017233 8 1 0 0.695344 -1.048510 1.374443 9 6 0 -1.997271 1.075156 -0.435125 10 6 0 -1.556395 0.030123 0.265743 11 1 0 -2.580358 1.868915 0.024489 12 1 0 -1.792061 1.177853 -1.499326 13 6 0 -0.724941 -1.098913 -0.278135 14 1 0 -1.779741 -0.022241 1.333657 15 1 0 -1.193210 -2.058762 -0.017227 16 1 0 -0.695093 -1.048684 -1.374442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333297 0.000000 3 H 1.086871 2.118457 0.000000 4 H 1.088660 2.118558 1.849592 0.000000 5 C 2.523894 1.503941 3.513140 2.795302 0.000000 6 H 2.092890 1.092276 2.435442 3.076714 2.206740 7 H 3.262295 2.139021 4.165637 3.609830 1.099390 8 H 2.662455 2.143797 3.744809 2.485234 1.097863 9 C 4.087990 3.707893 4.663720 4.255549 3.556179 10 C 3.707900 3.157828 4.536158 3.748376 2.545617 11 H 4.663719 4.536150 5.160505 4.665595 4.449497 12 H 4.255544 3.748364 4.665590 4.672887 3.831298 13 C 3.556185 2.545618 4.449503 3.831305 1.553176 14 H 4.034425 3.700081 4.942668 3.771539 2.923646 15 H 4.495176 3.462231 5.446835 4.657101 2.165455 16 H 3.877462 2.731849 4.589557 4.404826 2.179624 6 7 8 9 10 6 H 0.000000 7 H 2.513232 0.000000 8 H 3.092546 1.763634 0.000000 9 C 4.034414 4.495173 3.877456 0.000000 10 C 3.700077 3.462230 2.731848 1.333297 0.000000 11 H 4.942656 5.446832 4.589550 1.086871 2.118457 12 H 3.771523 4.657096 4.404818 1.088660 2.118558 13 C 2.923645 2.165456 2.179624 2.523895 1.503942 14 H 4.447973 3.836742 2.679726 2.092890 1.092276 15 H 3.836742 2.387164 2.554210 3.262299 2.139021 16 H 2.679725 2.554210 3.080533 2.662457 2.143798 11 12 13 14 15 11 H 0.000000 12 H 1.849592 0.000000 13 C 3.513141 2.795302 0.000000 14 H 2.435443 3.076714 2.206740 0.000000 15 H 4.165641 3.609835 1.099390 2.513230 0.000000 16 H 3.744812 2.485237 1.097863 3.092547 1.763635 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): 5.2912854 2.3330044 1.8322796 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 218.1656367449 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610142620 A.U. after 11 cycles Convg = 0.3789D-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= 1.01D-14 1.77D-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 0.000398831 -0.000496636 0.000169122 2 6 0.000109338 0.000442387 0.000066052 3 1 0.000042371 -0.000014607 0.000027818 4 1 0.000122026 -0.000117906 -0.000229544 5 6 0.000028318 0.000073767 -0.000074035 6 1 -0.000075827 0.000097639 0.000221350 7 1 -0.000006690 0.000021658 -0.000016862 8 1 0.000013966 -0.000006107 -0.000026655 9 6 -0.000398720 -0.000496886 -0.000169132 10 6 -0.000109475 0.000442353 -0.000066078 11 1 -0.000042375 -0.000014630 -0.000027821 12 1 -0.000121998 -0.000117945 0.000229542 13 6 -0.000028292 0.000073714 0.000074071 14 1 0.000075796 0.000097660 -0.000221353 15 1 0.000006693 0.000021658 0.000016868 16 1 -0.000013962 -0.000006119 0.000026658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496886 RMS 0.000183534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32351 NET REACTION COORDINATE UP TO THIS POINT = 12.29114 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.019874 1.065456 0.444291 2 6 0 1.554594 0.037723 -0.266279 3 1 0 2.601298 1.861964 -0.012648 4 1 0 1.837291 1.150545 1.514191 5 6 0 0.726249 -1.095075 0.274551 6 1 0 1.756266 0.002434 -1.339226 7 1 0 1.194623 -2.052910 0.005991 8 1 0 0.702121 -1.051308 1.371326 9 6 0 -2.020126 1.064967 -0.444294 10 6 0 -1.554607 0.037344 0.266278 11 1 0 -2.601743 1.861336 0.012641 12 1 0 -1.837557 1.150100 -1.514193 13 6 0 -0.725985 -1.095254 -0.274547 14 1 0 -1.756277 0.002006 1.339224 15 1 0 -1.194124 -2.053203 -0.005981 16 1 0 -0.701867 -1.051488 -1.371323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333278 0.000000 3 H 1.086863 2.118436 0.000000 4 H 1.088697 2.118576 1.849611 0.000000 5 C 2.523920 1.503956 3.513171 2.795341 0.000000 6 H 2.092950 1.092306 2.435516 3.076802 2.206748 7 H 3.255358 2.138798 4.159966 3.598585 1.099522 8 H 2.660180 2.143467 3.742915 2.481367 1.097913 9 C 4.136567 3.723647 4.709468 4.326969 3.567225 10 C 3.723656 3.154481 4.547371 3.781730 2.546516 11 H 4.709468 4.547362 5.203103 4.739716 4.459203 12 H 4.326962 3.781714 4.739707 4.761893 3.848833 13 C 3.567232 2.546517 4.459209 3.848842 1.552576 14 H 4.023822 3.679780 4.927013 3.776704 2.915484 15 H 4.500951 3.463406 5.452871 4.665234 2.164380 16 H 3.896894 2.738452 4.609241 4.429725 2.179522 6 7 8 9 10 6 H 0.000000 7 H 2.519819 0.000000 8 H 3.093329 1.763492 0.000000 9 C 4.023806 4.500948 3.896887 0.000000 10 C 3.679775 3.463405 2.738451 1.333278 0.000000 11 H 4.926998 5.452868 4.609234 1.086863 2.118437 12 H 3.776680 4.665227 4.429716 1.088697 2.118576 13 C 2.915481 2.164380 2.179522 2.523920 1.503956 14 H 4.417244 3.835101 2.674737 2.092950 1.092306 15 H 3.835099 2.388777 2.548826 3.255363 2.138799 16 H 2.674734 2.548826 3.081121 2.660183 2.143468 11 12 13 14 15 11 H 0.000000 12 H 1.849611 0.000000 13 C 3.513171 2.795340 0.000000 14 H 2.435517 3.076802 2.206748 0.000000 15 H 4.159971 3.598591 1.099521 2.519817 0.000000 16 H 3.742917 2.481369 1.097913 3.093330 1.763493 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): 5.3378848 2.3035145 1.8207009 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 217.9779559882 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610248437 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. 16 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= 9.41D-15 1.68D-08. Inverted reduced A of dimension 259 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 0.000344544 -0.000485094 0.000153484 2 6 0.000113766 0.000436004 0.000072065 3 1 0.000037347 -0.000013764 0.000028864 4 1 0.000110266 -0.000111603 -0.000244458 5 6 0.000028475 0.000063141 -0.000072189 6 1 -0.000070488 0.000093987 0.000236069 7 1 -0.000008214 0.000023831 -0.000015690 8 1 0.000014449 -0.000006318 -0.000029604 9 6 -0.000344428 -0.000485296 -0.000153498 10 6 -0.000113897 0.000435942 -0.000072095 11 1 -0.000037348 -0.000013785 -0.000028867 12 1 -0.000110234 -0.000111630 0.000244427 13 6 -0.000028461 0.000063081 0.000072233 14 1 0.000070453 0.000094002 -0.000236048 15 1 0.000008218 0.000023835 0.000015697 16 1 -0.000014447 -0.000006331 0.000029611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485296 RMS 0.000177270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32352 NET REACTION COORDINATE UP TO THIS POINT = 12.61466 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.042364 1.055007 0.453417 2 6 0 1.552616 0.045285 -0.266452 3 1 0 2.622152 1.854449 -0.000447 4 1 0 1.882376 1.121711 1.528260 5 6 0 0.727326 -1.091458 0.270839 6 1 0 1.732553 0.027823 -1.343712 7 1 0 1.195599 -2.047165 -0.005879 8 1 0 0.709108 -1.054678 1.368035 9 6 0 -2.042614 1.054509 -0.453423 10 6 0 -1.552632 0.044903 0.266451 11 1 0 -2.622598 1.853812 0.000436 12 1 0 -1.882632 1.121251 -1.528264 13 6 0 -0.727062 -1.091640 -0.270832 14 1 0 -1.732574 0.027399 1.343709 15 1 0 -1.195099 -2.047460 0.005893 16 1 0 -0.708852 -1.054864 -1.368029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333268 0.000000 3 H 1.086856 2.118429 0.000000 4 H 1.088729 2.118590 1.849627 0.000000 5 C 2.523881 1.503985 3.513165 2.795240 0.000000 6 H 2.093028 1.092324 2.435633 3.076891 2.206818 7 H 3.248297 2.138622 4.154235 3.587062 1.099649 8 H 2.657982 2.143122 3.741057 2.477681 1.097964 9 C 4.184424 3.738874 4.754486 4.397400 3.578030 10 C 3.738886 3.150644 4.557907 3.814572 2.547459 11 H 4.754488 4.557896 5.244751 4.813004 4.468750 12 H 4.397390 3.814551 4.812991 4.849497 3.865842 13 C 3.578038 2.547460 4.468757 3.865854 1.551984 14 H 4.012325 3.658608 4.910042 3.781460 2.907576 15 H 4.506301 3.464634 5.458603 4.672483 2.163297 16 H 3.916429 2.745549 4.629252 4.454260 2.179411 6 7 8 9 10 6 H 0.000000 7 H 2.526597 0.000000 8 H 3.093998 1.763333 0.000000 9 C 4.012304 4.506296 3.916421 0.000000 10 C 3.658600 3.464634 2.745548 1.333268 0.000000 11 H 4.910021 5.458598 4.629245 1.086856 2.118429 12 H 3.781428 4.672475 4.454248 1.088729 2.118590 13 C 2.907572 2.163297 2.179412 2.523881 1.503985 14 H 4.385127 3.833979 2.670822 2.093028 1.092324 15 H 3.833977 2.390727 2.543039 3.248302 2.138623 16 H 2.670816 2.543039 3.081664 2.657984 2.143123 11 12 13 14 15 11 H 0.000000 12 H 1.849627 0.000000 13 C 3.513166 2.795239 0.000000 14 H 2.435634 3.076891 2.206818 0.000000 15 H 4.154241 3.587070 1.099649 2.526593 0.000000 16 H 3.741059 2.477683 1.097964 3.093998 1.763333 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): 5.3865514 2.2750946 1.8093409 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 217.7992884728 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=19757879. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610345601 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 2.00D-05. 17 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= 8.62D-15 1.57D-08. Inverted reduced A of dimension 260 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 0.000287194 -0.000468052 0.000132914 2 6 0.000119899 0.000423353 0.000080165 3 1 0.000032958 -0.000013168 0.000029104 4 1 0.000096899 -0.000103494 -0.000255705 5 6 0.000027312 0.000053613 -0.000065998 6 1 -0.000062920 0.000088343 0.000247557 7 1 -0.000009409 0.000025317 -0.000013558 8 1 0.000014141 -0.000005757 -0.000031596 9 6 -0.000287086 -0.000468211 -0.000132932 10 6 -0.000120015 0.000423287 -0.000080194 11 1 -0.000032956 -0.000013187 -0.000029107 12 1 -0.000096870 -0.000103520 0.000255665 13 6 -0.000027307 0.000053559 0.000066041 14 1 0.000062889 0.000088357 -0.000247529 15 1 0.000009412 0.000025325 0.000013564 16 1 -0.000014140 -0.000005766 0.000031608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468211 RMS 0.000169562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32352 NET REACTION COORDINATE UP TO THIS POINT = 12.93818 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.064573 1.044293 0.462483 2 6 0 1.550543 0.053116 -0.266174 3 1 0 2.642696 1.846870 0.012055 4 1 0 1.927031 1.091966 1.541466 5 6 0 0.728392 -1.087829 0.267117 6 1 0 1.708810 0.054138 -1.346979 7 1 0 1.196594 -2.041226 -0.018046 8 1 0 0.716100 -1.058400 1.364668 9 6 0 -2.064821 1.043786 -0.462491 10 6 0 -1.550562 0.052733 0.266173 11 1 0 -2.643142 1.846225 -0.012071 12 1 0 -1.927278 1.091490 -1.541473 13 6 0 -0.728127 -1.088014 -0.267108 14 1 0 -1.708839 0.053719 1.346976 15 1 0 -1.196092 -2.041524 0.018065 16 1 0 -0.715843 -1.058592 -1.364659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333267 0.000000 3 H 1.086849 2.118434 0.000000 4 H 1.088758 2.118612 1.849637 0.000000 5 C 2.523786 1.504024 3.513130 2.795033 0.000000 6 H 2.093115 1.092332 2.435776 3.076983 2.206948 7 H 3.241099 2.138484 4.148422 3.575262 1.099771 8 H 2.655868 2.142758 3.739242 2.474204 1.098014 9 C 4.231723 3.753776 4.799048 4.466884 3.588614 10 C 3.753789 3.146466 4.568032 3.847080 2.548433 11 H 4.799050 4.568020 5.285893 4.885577 4.478154 12 H 4.466872 3.847058 4.885562 4.935606 3.882398 13 C 3.588623 2.548434 4.478161 3.882411 1.551401 14 H 4.000276 3.636734 4.892164 3.786203 2.899883 15 H 4.511287 3.465878 5.464058 4.679039 2.162220 16 H 3.935897 2.753011 4.649391 4.478308 2.179303 6 7 8 9 10 6 H 0.000000 7 H 2.533570 0.000000 8 H 3.094551 1.763156 0.000000 9 C 4.000252 4.511282 3.935889 0.000000 10 C 3.636725 3.465878 2.753010 1.333267 0.000000 11 H 4.892141 5.464054 4.649384 1.086849 2.118435 12 H 3.786167 4.679029 4.478296 1.088758 2.118612 13 C 2.899878 2.162221 2.179304 2.523786 1.504025 14 H 4.351749 3.833226 2.667856 2.093115 1.092332 15 H 3.833223 2.392959 2.536997 3.241105 2.138485 16 H 2.667849 2.536997 3.082157 2.655870 2.142759 11 12 13 14 15 11 H 0.000000 12 H 1.849637 0.000000 13 C 3.513130 2.795032 0.000000 14 H 2.435777 3.076983 2.206948 0.000000 15 H 4.148428 3.575271 1.099771 2.533566 0.000000 16 H 3.739243 2.474205 1.098014 3.094551 1.763156 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): 5.4376122 2.2475475 1.7981069 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 217.6279520370 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=19757893. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610432935 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= 8.00D-15 1.49D-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 0.000227610 -0.000445735 0.000109356 2 6 0.000127327 0.000406119 0.000088902 3 1 0.000028683 -0.000012741 0.000028271 4 1 0.000083620 -0.000094941 -0.000264733 5 6 0.000025003 0.000045251 -0.000056464 6 1 -0.000053386 0.000080782 0.000256020 7 1 -0.000010141 0.000025935 -0.000010708 8 1 0.000013006 -0.000004548 -0.000032735 9 6 -0.000227512 -0.000445887 -0.000109376 10 6 -0.000127435 0.000406093 -0.000088931 11 1 -0.000028681 -0.000012758 -0.000028275 12 1 -0.000083600 -0.000094974 0.000264726 13 6 -0.000025000 0.000045214 0.000056505 14 1 0.000053367 0.000080800 -0.000256019 15 1 0.000010142 0.000025945 0.000010714 16 1 -0.000013006 -0.000004554 0.000032749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445887 RMS 0.000161033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32352 NET REACTION COORDINATE UP TO THIS POINT = 13.26170 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.086584 1.033324 0.471426 2 6 0 1.548443 0.061151 -0.265397 3 1 0 2.663092 1.839132 0.024725 4 1 0 1.971358 1.061434 1.553730 5 6 0 0.729407 -1.084137 0.263497 6 1 0 1.685173 0.081174 -1.348952 7 1 0 1.197578 -2.035093 -0.030187 8 1 0 0.722904 -1.062248 1.361323 9 6 0 -2.086831 1.032808 -0.471437 10 6 0 -1.548463 0.060768 0.265396 11 1 0 -2.663539 1.838478 -0.024746 12 1 0 -1.971602 1.060940 -1.553740 13 6 0 -0.729142 -1.084323 -0.263486 14 1 0 -1.685208 0.080763 1.348949 15 1 0 -1.197075 -2.035392 0.030210 16 1 0 -0.722644 -1.062445 -1.361311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333275 0.000000 3 H 1.086844 2.118450 0.000000 4 H 1.088784 2.118643 1.849640 0.000000 5 C 2.523649 1.504073 3.513069 2.794749 0.000000 6 H 2.093202 1.092331 2.435925 3.077073 2.207132 7 H 3.233748 2.138380 4.142507 3.563146 1.099887 8 H 2.653858 2.142372 3.737490 2.470969 1.098063 9 C 4.278596 3.768527 4.843357 4.535529 3.598997 10 C 3.768538 3.142065 4.577958 3.879469 2.549412 11 H 4.843359 4.577948 5.326861 4.957586 4.487410 12 H 4.535519 3.879449 4.957573 5.020290 3.898610 13 C 3.599005 2.549413 4.487416 3.898621 1.550831 14 H 3.987961 3.614277 4.873719 3.791322 2.892328 15 H 4.515983 3.467095 5.469265 4.685127 2.161166 16 H 3.955115 2.760676 4.669417 4.501775 2.179203 6 7 8 9 10 6 H 0.000000 7 H 2.540762 0.000000 8 H 3.094990 1.762964 0.000000 9 C 3.987939 4.515978 3.955108 0.000000 10 C 3.614269 3.467095 2.760676 1.333275 0.000000 11 H 4.873699 5.469260 4.669411 1.086844 2.118450 12 H 3.791291 4.685119 4.501764 1.088784 2.118643 13 C 2.892324 2.161167 2.179203 2.523649 1.504073 14 H 4.317191 3.832664 2.665638 2.093202 1.092331 15 H 3.832661 2.395415 2.530847 3.233754 2.138381 16 H 2.665633 2.530847 3.082587 2.653859 2.142373 11 12 13 14 15 11 H 0.000000 12 H 1.849640 0.000000 13 C 3.513069 2.794748 0.000000 14 H 2.435926 3.077073 2.207132 0.000000 15 H 4.142512 3.563153 1.099887 2.540759 0.000000 16 H 3.737491 2.470969 1.098063 3.094990 1.762964 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): 5.4913895 2.2207140 1.7869246 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 217.4627056166 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=19758185. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610509941 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 3.58D-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= 7.44D-15 1.41D-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 0.000170946 -0.000420820 0.000085614 2 6 0.000135853 0.000386691 0.000096100 3 1 0.000024432 -0.000012327 0.000026577 4 1 0.000069722 -0.000086161 -0.000273124 5 6 0.000022179 0.000038482 -0.000045970 6 1 -0.000042904 0.000071882 0.000261857 7 1 -0.000010324 0.000025664 -0.000007694 8 1 0.000011399 -0.000003320 -0.000032975 9 6 -0.000170841 -0.000420999 -0.000085628 10 6 -0.000135974 0.000386734 -0.000096139 11 1 -0.000024428 -0.000012342 -0.000026583 12 1 -0.000069711 -0.000086201 0.000273184 13 6 -0.000022173 0.000038459 0.000046010 14 1 0.000042898 0.000071907 -0.000261917 15 1 0.000010325 0.000025677 0.000007698 16 1 -0.000011400 -0.000003325 0.000032992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420999 RMS 0.000152896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32352 NET REACTION COORDINATE UP TO THIS POINT = 13.58522 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.108502 1.022101 0.480127 2 6 0 1.546409 0.069328 -0.264146 3 1 0 2.683536 1.831136 0.037390 4 1 0 2.015400 1.030238 1.564912 5 6 0 0.730354 -1.080322 0.260037 6 1 0 1.661835 0.108701 -1.349638 7 1 0 1.198518 -2.028762 -0.042086 8 1 0 0.729417 -1.066027 1.358050 9 6 0 -2.108750 1.021575 -0.480142 10 6 0 -1.546429 0.068947 0.264145 11 1 0 -2.683984 1.830474 -0.037416 12 1 0 -2.015642 1.029724 -1.564925 13 6 0 -0.730089 -1.080508 -0.260022 14 1 0 -1.661871 0.108302 1.349636 15 1 0 -1.198015 -2.029060 0.042116 16 1 0 -0.729156 -1.066229 -1.358035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333292 0.000000 3 H 1.086839 2.118477 0.000000 4 H 1.088803 2.118667 1.849640 0.000000 5 C 2.523472 1.504130 3.512987 2.794370 0.000000 6 H 2.093287 1.092322 2.436083 3.077148 2.207370 7 H 3.226227 2.138298 4.136472 3.550665 1.099997 8 H 2.651962 2.141968 3.735810 2.467969 1.098107 9 C 4.325197 3.783334 4.887661 4.603360 3.609203 10 C 3.783342 3.137633 4.587955 3.911867 2.550407 11 H 4.887662 4.587948 5.368042 5.029119 4.496545 12 H 4.603354 3.911854 5.029111 5.103448 3.914495 13 C 3.609208 2.550408 4.496549 3.914504 1.550275 14 H 3.975775 3.591500 4.855174 3.797187 2.884925 15 H 4.520453 3.468270 5.474265 4.690868 2.160139 16 H 3.973949 2.768444 4.689179 4.524531 2.179111 6 7 8 9 10 6 H 0.000000 7 H 2.548156 0.000000 8 H 3.095313 1.762752 0.000000 9 C 3.975761 4.520450 3.973943 0.000000 10 C 3.591495 3.468269 2.768442 1.333292 0.000000 11 H 4.855160 5.474262 4.689174 1.086839 2.118478 12 H 3.797167 4.690863 4.524523 1.088803 2.118667 13 C 2.884923 2.160140 2.179111 2.523472 1.504131 14 H 4.281717 3.832200 2.664091 2.093288 1.092322 15 H 3.832198 2.398011 2.524700 3.226231 2.138299 16 H 2.664089 2.524701 3.082946 2.651962 2.141968 11 12 13 14 15 11 H 0.000000 12 H 1.849640 0.000000 13 C 3.512987 2.794369 0.000000 14 H 2.436084 3.077148 2.207371 0.000000 15 H 4.136476 3.550670 1.099997 2.548154 0.000000 16 H 3.735810 2.467969 1.098107 3.095313 1.762753 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): 5.5482485 2.1944074 1.7757055 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 217.3017780662 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=19758185. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610576390 A.U. after 11 cycles Convg = 0.3131D-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= 3.82D-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= 6.94D-15 1.33D-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 0.000116841 -0.000394444 0.000060517 2 6 0.000145692 0.000365816 0.000101245 3 1 0.000020323 -0.000011762 0.000024167 4 1 0.000053863 -0.000076095 -0.000278805 5 6 0.000019289 0.000032698 -0.000035606 6 1 -0.000031835 0.000061627 0.000264132 7 1 -0.000010131 0.000024656 -0.000004796 8 1 0.000009538 -0.000002428 -0.000032468 9 6 -0.000116713 -0.000394643 -0.000060521 10 6 -0.000145837 0.000365908 -0.000101296 11 1 -0.000020318 -0.000011775 -0.000024177 12 1 -0.000053855 -0.000076134 0.000278925 13 6 -0.000019284 0.000032682 0.000035643 14 1 0.000031832 0.000061653 -0.000264247 15 1 0.000010133 0.000024673 0.000004799 16 1 -0.000009539 -0.000002433 0.000032488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394643 RMS 0.000145075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32352 NET REACTION COORDINATE UP TO THIS POINT = 13.90874 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.130467 1.010619 0.488486 2 6 0 1.544602 0.077575 -0.262463 3 1 0 2.704343 1.822732 0.049919 4 1 0 2.059039 0.998575 1.574883 5 6 0 0.731223 -1.076297 0.256777 6 1 0 1.639182 0.136400 -1.349071 7 1 0 1.199360 -2.022215 -0.053560 8 1 0 0.735563 -1.069535 1.354892 9 6 0 -2.130715 1.010083 -0.488504 10 6 0 -1.544622 0.077195 0.262462 11 1 0 -2.704792 1.822062 -0.049951 12 1 0 -2.059281 0.998039 -1.574901 13 6 0 -0.730957 -1.076484 -0.256758 14 1 0 -1.639219 0.136014 1.349068 15 1 0 -1.198858 -2.022514 0.053596 16 1 0 -0.735299 -1.069742 -1.354874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333316 0.000000 3 H 1.086832 2.118526 0.000000 4 H 1.088809 2.118662 1.849640 0.000000 5 C 2.523250 1.504199 3.512885 2.793849 0.000000 6 H 2.093379 1.092301 2.436279 3.077195 2.207662 7 H 3.218517 2.138212 4.130291 3.537803 1.100102 8 H 2.650180 2.141551 3.734201 2.465170 1.098145 9 C 4.371749 3.798502 4.932351 4.670304 3.619270 10 C 3.798506 3.133505 4.598454 3.944334 2.551479 11 H 4.932351 4.598450 5.410057 5.100226 4.505637 12 H 4.670301 3.944327 5.100222 5.184757 3.929990 13 C 3.619273 2.551481 4.505640 3.929995 1.549738 14 H 3.964350 3.568916 4.837286 3.804224 2.877810 15 H 4.524757 3.469415 5.479134 4.696295 2.159125 16 H 3.992304 2.776265 4.708608 4.546399 2.179024 6 7 8 9 10 6 H 0.000000 7 H 2.555663 0.000000 8 H 3.095516 1.762511 0.000000 9 C 3.964344 4.524755 3.992301 0.000000 10 C 3.568915 3.469414 2.776263 1.333317 0.000000 11 H 4.837280 5.479132 4.708604 1.086832 2.118527 12 H 3.804215 4.696292 4.546394 1.088809 2.118662 13 C 2.877811 2.159126 2.179024 2.523250 1.504200 14 H 4.245924 3.831821 2.663263 2.093379 1.092301 15 H 3.831821 2.400611 2.518635 3.218520 2.138213 16 H 2.663264 2.518637 3.083223 2.650180 2.141552 11 12 13 14 15 11 H 0.000000 12 H 1.849641 0.000000 13 C 3.512885 2.793849 0.000000 14 H 2.436280 3.077196 2.207662 0.000000 15 H 4.130293 3.537806 1.100101 2.555662 0.000000 16 H 3.734201 2.465169 1.098145 3.095516 1.762511 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): 5.6086664 2.1683566 1.7643193 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 217.1421799619 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=19758185. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610631353 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= 6.06D+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 8.62D-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 4.88D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.53D-15 1.27D-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 0.000058365 -0.000364263 0.000030953 2 6 0.000157128 0.000341303 0.000106189 3 1 0.000016030 -0.000010868 0.000020636 4 1 0.000036475 -0.000063586 -0.000277893 5 6 0.000016165 0.000026492 -0.000024260 6 1 -0.000020022 0.000049846 0.000260345 7 1 -0.000009654 0.000022788 -0.000001873 8 1 0.000007234 -0.000001658 -0.000030893 9 6 -0.000058220 -0.000364434 -0.000030946 10 6 -0.000157284 0.000341387 -0.000106242 11 1 -0.000016023 -0.000010879 -0.000020647 12 1 -0.000036466 -0.000063611 0.000278021 13 6 -0.000016167 0.000026476 0.000024290 14 1 0.000020015 0.000049863 -0.000260469 15 1 0.000009657 0.000022807 0.000001873 16 1 -0.000007231 -0.000001663 0.000030916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364434 RMS 0.000136463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32351 NET REACTION COORDINATE UP TO THIS POINT = 14.23225 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.152663 0.998874 0.496480 2 6 0 1.543270 0.085770 -0.260287 3 1 0 2.725969 1.813681 0.062202 4 1 0 2.102092 0.966819 1.583634 5 6 0 0.731965 -1.071938 0.253870 6 1 0 1.617824 0.163778 -1.347210 7 1 0 1.200033 -2.015446 -0.064160 8 1 0 0.741056 -1.072435 1.352006 9 6 0 -2.152910 0.998329 -0.496501 10 6 0 -1.543292 0.085391 0.260285 11 1 0 -2.726417 1.813003 -0.062241 12 1 0 -2.102328 0.966265 -1.583655 13 6 0 -0.731700 -1.072127 -0.253848 14 1 0 -1.617866 0.163402 1.347206 15 1 0 -1.199531 -2.015745 0.064204 16 1 0 -0.740792 -1.072650 -1.351983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333347 0.000000 3 H 1.086824 2.118596 0.000000 4 H 1.088801 2.118625 1.849635 0.000000 5 C 2.522996 1.504281 3.512774 2.793215 0.000000 6 H 2.093473 1.092266 2.436515 3.077212 2.207985 7 H 3.210600 2.138081 4.123913 3.524606 1.100199 8 H 2.648562 2.141138 3.732711 2.462647 1.098174 9 C 4.418594 3.814486 4.977992 4.736348 3.629266 10 C 3.814489 3.130153 4.610077 3.977058 2.552694 11 H 4.977992 4.610074 5.453806 5.171018 4.514778 12 H 4.736346 3.977054 5.171016 5.263921 3.945122 13 C 3.629268 2.552696 4.514780 3.945125 1.549223 14 H 3.954572 3.547230 4.821157 3.813065 2.871090 15 H 4.529017 3.470536 5.483981 4.701603 2.158106 16 H 4.010001 2.784004 4.727499 4.567195 2.178940 6 7 8 9 10 6 H 0.000000 7 H 2.563159 0.000000 8 H 3.095595 1.762230 0.000000 9 C 3.954569 4.529016 4.009998 0.000000 10 C 3.547230 3.470535 2.784001 1.333347 0.000000 11 H 4.821153 5.483980 4.727496 1.086824 2.118596 12 H 3.813060 4.701601 4.567191 1.088801 2.118625 13 C 2.871091 2.158106 2.178939 2.522996 1.504281 14 H 4.210649 3.831435 2.663049 2.093474 1.092266 15 H 3.831435 2.402995 2.512796 3.210602 2.138081 16 H 2.663052 2.512798 3.083412 2.648562 2.141139 11 12 13 14 15 11 H 0.000000 12 H 1.849636 0.000000 13 C 3.512774 2.793215 0.000000 14 H 2.436516 3.077212 2.207985 0.000000 15 H 4.123915 3.524608 1.100199 2.563158 0.000000 16 H 3.732711 2.462646 1.098174 3.095595 1.762231 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): 5.6732928 2.1421842 1.7525756 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 216.9795630489 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=19758185. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610672916 A.U. after 11 cycles Convg = 0.2875D-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= 5.61D+01 4.25D+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= 5.87D+00 6.72D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.57D-02 3.34D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.92D-05 8.42D-04. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.21D-08 1.93D-05. 15 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-11 4.68D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.21D-15 1.22D-08. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 61.35 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 -0.000010459 -0.000326601 -0.000004274 2 6 0.000168720 0.000310107 0.000111905 3 1 0.000010956 -0.000009322 0.000015399 4 1 0.000018282 -0.000048584 -0.000267002 5 6 0.000012528 0.000018729 -0.000011020 6 1 -0.000007723 0.000037189 0.000247441 7 1 -0.000008534 0.000019348 0.000001046 8 1 0.000004307 -0.000000823 -0.000027072 9 6 0.000010587 -0.000326689 0.000004289 10 6 -0.000168849 0.000310122 -0.000111943 11 1 -0.000010948 -0.000009332 -0.000015407 12 1 -0.000018274 -0.000048590 0.000267071 13 6 -0.000012538 0.000018712 0.000011033 14 1 0.000007711 0.000037192 -0.000247512 15 1 0.000008536 0.000019365 -0.000001048 16 1 -0.000004301 -0.000000825 0.000027093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326689 RMS 0.000126323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.32349 NET REACTION COORDINATE UP TO THIS POINT = 14.55574 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001050 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -234.556983 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05369 -14.55574 2 -0.05365 -14.23225 3 -0.05359 -13.90874 4 -0.05353 -13.58522 5 -0.05345 -13.26170 6 -0.05336 -12.93818 7 -0.05327 -12.61466 8 -0.05316 -12.29114 9 -0.05305 -11.96764 10 -0.05293 -11.64414 11 -0.05280 -11.32067 12 -0.05267 -10.99722 13 -0.05252 -10.67378 14 -0.05237 -10.35036 15 -0.05219 -10.02697 16 -0.05200 -9.70360 17 -0.05178 -9.38021 18 -0.05153 -9.05678 19 -0.05123 -8.73332 20 -0.05089 -8.40982 21 -0.05049 -8.08631 22 -0.05003 -7.76279 23 -0.04951 -7.43927 24 -0.04892 -7.11574 25 -0.04824 -6.79221 26 -0.04747 -6.46870 27 -0.04659 -6.14519 28 -0.04558 -5.82169 29 -0.04443 -5.49819 30 -0.04311 -5.17468 31 -0.04161 -4.85117 32 -0.03991 -4.52767 33 -0.03798 -4.20416 34 -0.03582 -3.88067 35 -0.03340 -3.55721 36 -0.03071 -3.23380 37 -0.02771 -2.91049 38 -0.02439 -2.58727 39 -0.02074 -2.26407 40 -0.01682 -1.94079 41 -0.01276 -1.61742 42 -0.00881 -1.29399 43 -0.00527 -0.97052 44 -0.00245 -0.64703 45 -0.00063 -0.32357 46 0.00000 0.00000 47 -0.00062 0.32353 48 -0.00243 0.64699 49 -0.00524 0.97048 50 -0.00877 1.29395 51 -0.01272 1.61739 52 -0.01677 1.94076 53 -0.02071 2.26404 54 -0.02436 2.58724 55 -0.02768 2.91045 56 -0.03068 3.23376 57 -0.03338 3.55717 58 -0.03580 3.88064 59 -0.03796 4.20413 60 -0.03989 4.52763 61 -0.04159 4.85113 62 -0.04309 5.17464 63 -0.04441 5.49815 64 -0.04557 5.82165 65 -0.04658 6.14516 66 -0.04746 6.46866 67 -0.04823 6.79218 68 -0.04891 7.11570 69 -0.04950 7.43923 70 -0.05002 7.76275 71 -0.05048 8.08627 72 -0.05088 8.40979 73 -0.05123 8.73328 74 -0.05152 9.05674 75 -0.05178 9.38018 76 -0.05200 9.70357 77 -0.05219 10.02694 78 -0.05236 10.35033 79 -0.05252 10.67374 80 -0.05266 10.99718 81 -0.05280 11.32063 82 -0.05293 11.64410 83 -0.05305 11.96760 84 -0.05316 12.29110 85 -0.05327 12.61462 86 -0.05336 12.93814 87 -0.05345 13.26166 88 -0.05353 13.58518 89 -0.05359 13.90870 90 -0.05365 14.23221 91 -0.05369 14.55570 -------------------------------------------------------------------------- Total number of points: 90 Total number of gradient calculations: 91 Total number of Hessian calculations: 91 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.152663 0.998874 0.496480 2 6 0 1.543270 0.085770 -0.260287 3 1 0 2.725969 1.813681 0.062202 4 1 0 2.102092 0.966819 1.583634 5 6 0 0.731965 -1.071938 0.253870 6 1 0 1.617824 0.163778 -1.347210 7 1 0 1.200033 -2.015446 -0.064160 8 1 0 0.741056 -1.072435 1.352006 9 6 0 -2.152910 0.998329 -0.496501 10 6 0 -1.543292 0.085391 0.260285 11 1 0 -2.726417 1.813003 -0.062241 12 1 0 -2.102328 0.966265 -1.583655 13 6 0 -0.731700 -1.072127 -0.253848 14 1 0 -1.617866 0.163402 1.347206 15 1 0 -1.199531 -2.015745 0.064204 16 1 0 -0.740792 -1.072650 -1.351983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333347 0.000000 3 H 1.086824 2.118596 0.000000 4 H 1.088801 2.118625 1.849635 0.000000 5 C 2.522996 1.504281 3.512774 2.793215 0.000000 6 H 2.093473 1.092266 2.436515 3.077212 2.207985 7 H 3.210600 2.138081 4.123913 3.524606 1.100199 8 H 2.648562 2.141138 3.732711 2.462647 1.098174 9 C 4.418594 3.814486 4.977992 4.736348 3.629266 10 C 3.814489 3.130153 4.610077 3.977058 2.552694 11 H 4.977992 4.610074 5.453806 5.171018 4.514778 12 H 4.736346 3.977054 5.171016 5.263921 3.945122 13 C 3.629268 2.552696 4.514780 3.945125 1.549223 14 H 3.954572 3.547230 4.821157 3.813065 2.871090 15 H 4.529017 3.470536 5.483981 4.701603 2.158106 16 H 4.010001 2.784004 4.727499 4.567195 2.178940 6 7 8 9 10 6 H 0.000000 7 H 2.563159 0.000000 8 H 3.095595 1.762230 0.000000 9 C 3.954569 4.529016 4.009998 0.000000 10 C 3.547230 3.470535 2.784001 1.333347 0.000000 11 H 4.821153 5.483980 4.727496 1.086824 2.118596 12 H 3.813060 4.701601 4.567191 1.088801 2.118625 13 C 2.871091 2.158106 2.178939 2.522996 1.504281 14 H 4.210649 3.831435 2.663049 2.093474 1.092266 15 H 3.831435 2.402995 2.512796 3.210602 2.138081 16 H 2.663052 2.512798 3.083412 2.648562 2.141139 11 12 13 14 15 11 H 0.000000 12 H 1.849636 0.000000 13 C 3.512774 2.793215 0.000000 14 H 2.436516 3.077212 2.207985 0.000000 15 H 4.123915 3.524608 1.100199 2.563158 0.000000 16 H 3.732711 2.462646 1.098174 3.095595 1.762231 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): 5.6732928 2.1421842 1.7525756 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18785 -10.18766 -10.18439 -10.18438 -10.17332 Alpha occ. eigenvalues -- -10.17332 -0.80801 -0.76311 -0.70935 -0.62958 Alpha occ. eigenvalues -- -0.55264 -0.54867 -0.46664 -0.45443 -0.42914 Alpha occ. eigenvalues -- -0.42698 -0.39470 -0.36521 -0.35681 -0.33363 Alpha occ. eigenvalues -- -0.33000 -0.25116 -0.24796 Alpha virt. eigenvalues -- 0.02517 0.02646 0.11303 0.11316 0.12989 Alpha virt. eigenvalues -- 0.14414 0.15303 0.17721 0.17757 0.18912 Alpha virt. eigenvalues -- 0.19582 0.19913 0.23837 0.29329 0.31379 Alpha virt. eigenvalues -- 0.36667 0.38777 0.49115 0.49164 0.51569 Alpha virt. eigenvalues -- 0.53701 0.53780 0.58357 0.62368 0.63267 Alpha virt. eigenvalues -- 0.65217 0.66185 0.67647 0.68089 0.71034 Alpha virt. eigenvalues -- 0.75317 0.77450 0.80917 0.85384 0.85781 Alpha virt. eigenvalues -- 0.85910 0.87935 0.89626 0.91277 0.92631 Alpha virt. eigenvalues -- 0.93822 0.95392 0.98189 0.98634 1.10997 Alpha virt. eigenvalues -- 1.11981 1.16360 1.23430 1.34069 1.34789 Alpha virt. eigenvalues -- 1.39543 1.48755 1.49283 1.60661 1.62209 Alpha virt. eigenvalues -- 1.66903 1.71200 1.75841 1.86515 1.88970 Alpha virt. eigenvalues -- 1.89459 1.94866 1.98954 1.99001 2.02048 Alpha virt. eigenvalues -- 2.11956 2.16896 2.20218 2.21998 2.25602 Alpha virt. eigenvalues -- 2.31747 2.37084 2.44265 2.46505 2.51386 Alpha virt. eigenvalues -- 2.59826 2.61003 2.76598 2.79913 2.87449 Alpha virt. eigenvalues -- 2.89787 4.08306 4.14994 4.18796 4.36127 Alpha virt. eigenvalues -- 4.39313 4.50744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004054 0.686852 0.364637 0.368511 -0.033239 -0.046720 2 C 0.686852 4.752515 -0.023915 -0.035058 0.399003 0.366908 3 H 0.364637 -0.023915 0.569951 -0.044150 0.005060 -0.008365 4 H 0.368511 -0.035058 -0.044150 0.577384 -0.012835 0.006180 5 C -0.033239 0.399003 0.005060 -0.012835 5.065333 -0.058887 6 H -0.046720 0.366908 -0.008365 0.006180 -0.058887 0.613934 7 H 0.000741 -0.035139 -0.000210 0.000163 0.361068 -0.001699 8 H -0.006609 -0.039645 0.000050 0.007140 0.367856 0.005465 9 C -0.000107 0.001590 0.000015 0.000008 -0.000976 0.000198 10 C 0.001590 0.001948 -0.000027 0.000011 -0.047238 -0.000446 11 H 0.000015 -0.000027 0.000000 0.000000 -0.000130 0.000001 12 H 0.000008 0.000011 0.000000 0.000000 0.000206 0.000020 13 C -0.000976 -0.047238 -0.000130 0.000206 0.337979 -0.001712 14 H 0.000198 -0.000446 0.000001 0.000020 -0.001712 0.000031 15 H -0.000096 0.004974 0.000003 -0.000008 -0.037017 -0.000065 16 H 0.000167 -0.005641 0.000003 0.000017 -0.037440 0.003980 7 8 9 10 11 12 1 C 0.000741 -0.006609 -0.000107 0.001590 0.000015 0.000008 2 C -0.035139 -0.039645 0.001590 0.001948 -0.000027 0.000011 3 H -0.000210 0.000050 0.000015 -0.000027 0.000000 0.000000 4 H 0.000163 0.007140 0.000008 0.000011 0.000000 0.000000 5 C 0.361068 0.367856 -0.000976 -0.047238 -0.000130 0.000206 6 H -0.001699 0.005465 0.000198 -0.000446 0.000001 0.000020 7 H 0.604164 -0.034819 -0.000096 0.004974 0.000003 -0.000008 8 H -0.034819 0.598404 0.000167 -0.005641 0.000003 0.000017 9 C -0.000096 0.000167 5.004054 0.686852 0.364637 0.368511 10 C 0.004974 -0.005641 0.686852 4.752515 -0.023915 -0.035058 11 H 0.000003 0.000003 0.364637 -0.023915 0.569950 -0.044150 12 H -0.000008 0.000017 0.368511 -0.035058 -0.044150 0.577384 13 C -0.037017 -0.037440 -0.033239 0.399003 0.005060 -0.012835 14 H -0.000065 0.003980 -0.046720 0.366908 -0.008365 0.006180 15 H -0.003409 -0.002461 0.000741 -0.035139 -0.000210 0.000163 16 H -0.002461 0.005260 -0.006609 -0.039645 0.000050 0.007140 13 14 15 16 1 C -0.000976 0.000198 -0.000096 0.000167 2 C -0.047238 -0.000446 0.004974 -0.005641 3 H -0.000130 0.000001 0.000003 0.000003 4 H 0.000206 0.000020 -0.000008 0.000017 5 C 0.337979 -0.001712 -0.037017 -0.037440 6 H -0.001712 0.000031 -0.000065 0.003980 7 H -0.037017 -0.000065 -0.003409 -0.002461 8 H -0.037440 0.003980 -0.002461 0.005260 9 C -0.033239 -0.046720 0.000741 -0.006609 10 C 0.399003 0.366908 -0.035139 -0.039645 11 H 0.005060 -0.008365 -0.000210 0.000050 12 H -0.012835 0.006180 0.000163 0.007140 13 C 5.065333 -0.058887 0.361068 0.367856 14 H -0.058887 0.613934 -0.001699 0.005465 15 H 0.361068 -0.001699 0.604164 -0.034819 16 H 0.367856 0.005465 -0.034819 0.598404 Mulliken atomic charges: 1 1 C -0.339027 2 C -0.026691 3 H 0.137079 4 H 0.132410 5 C -0.307029 6 H 0.121177 7 H 0.143810 8 H 0.138272 9 C -0.339027 10 C -0.026691 11 H 0.137079 12 H 0.132410 13 C -0.307029 14 H 0.121177 15 H 0.143810 16 H 0.138272 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.069538 2 C 0.094485 5 C -0.024947 9 C -0.069538 10 C 0.094485 13 C -0.024947 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.092088 2 C 0.047920 3 H 0.018130 4 H 0.016704 5 C 0.128091 6 H -0.011442 7 H -0.066811 8 H -0.040505 9 C -0.092089 10 C 0.047920 11 H 0.018130 12 H 0.016704 13 C 0.128091 14 H -0.011442 15 H -0.066811 16 H -0.040504 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.057254 2 C 0.036478 3 H 0.000000 4 H 0.000000 5 C 0.020776 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.057254 10 C 0.036478 11 H 0.000000 12 H 0.000000 13 C 0.020776 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 745.9017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.4314 Z= 0.0000 Tot= 0.4314 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5047 YY= -37.4872 ZZ= -35.8735 XY= -0.0004 XZ= -0.4871 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5495 YY= 0.4679 ZZ= 2.0816 XY= -0.0004 XZ= -0.4871 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0025 YYY= -1.1616 ZZZ= 0.0000 XYY= 0.0018 XXY= 6.7907 XXZ= -0.0002 XZZ= -0.0001 YZZ= 0.8194 YYZ= 0.0002 XYZ= 0.5226 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -696.4054 YYYY= -253.2548 ZZZZ= -108.8650 XXXY= -0.0359 XXXZ= -42.6820 YYYX= -0.0203 YYYZ= -0.0045 ZZZX= -34.1059 ZZZY= -0.0034 XXYY= -137.3318 XXZZ= -123.5114 YYZZ= -63.0101 XXYZ= -0.0017 YYXZ= -13.9778 ZZXY= -0.0076 N-N= 2.169795630489D+02 E-N=-9.759926488443D+02 KE= 2.322156701370D+02 Exact polarizability: 58.926 -0.001 65.006 6.812 0.001 60.128 Approx polarizability: 71.804 -0.003 94.743 11.869 0.001 91.490 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010459 -0.000326601 -0.000004274 2 6 0.000168720 0.000310107 0.000111905 3 1 0.000010956 -0.000009322 0.000015399 4 1 0.000018282 -0.000048584 -0.000267002 5 6 0.000012528 0.000018729 -0.000011020 6 1 -0.000007723 0.000037189 0.000247441 7 1 -0.000008534 0.000019348 0.000001046 8 1 0.000004307 -0.000000823 -0.000027072 9 6 0.000010587 -0.000326689 0.000004289 10 6 -0.000168849 0.000310122 -0.000111943 11 1 -0.000010948 -0.000009332 -0.000015407 12 1 -0.000018274 -0.000048590 0.000267071 13 6 -0.000012538 0.000018712 0.000011033 14 1 0.000007711 0.000037192 -0.000247512 15 1 0.000008536 0.000019365 -0.000001048 16 1 -0.000004301 -0.000000825 0.000027093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326689 RMS 0.000126323 This type of calculation cannot be archived. THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 7 hours 42 minutes 13.2 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 18:10:33 2012.